# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
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# Please retain this information to preserve the provenance of 
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data_cu_dm13634_0m
_database_code_depnum_ccdc_archive 'CCDC 1025166'
_audit_update_record             
;
2014-09-19 deposited with the CCDC.
2014-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 O7'
_chemical_formula_weight         484.57

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   8.7072(2)
_cell_length_b                   16.5203(4)
_cell_length_c                   17.3249(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2492.11(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7567
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      67.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16611
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.697
_diffrn_reflns_theta_max         69.573
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4413
_reflns_number_gt                4255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_fraction_full    0.935

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.6138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1727 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4413
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8402(2) 1.04134(12) 0.70390(12) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.6302(2) 1.12732(13) 0.70362(12) 0.0338(5) Uani 1 1 d . . . . .
H2 H 0.6641 1.1636 0.6743 0.051 Uiso 1 1 calc R U . . .
O3 O 0.6887(3) 1.20275(12) 0.87850(12) 0.0358(5) Uani 1 1 d . . . . .
O4 O 0.8404(3) 1.27879(14) 0.95425(15) 0.0462(6) Uani 1 1 d . . . . .
O5 O 1.1735(3) 0.87451(17) 0.87585(14) 0.0468(6) Uani 1 1 d . . . . .
O6 O 1.1957(4) 0.7406(2) 0.87036(17) 0.0721(10) Uani 1 1 d . . . . .
C1 C 0.7435(4) 0.82493(18) 0.69434(18) 0.0331(6) Uani 1 1 d . . . . .
C2 C 0.6457(3) 0.82302(18) 0.75830(18) 0.0324(6) Uani 1 1 d . . . . .
H2A H 0.5970 0.7736 0.7718 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6179(3) 0.89155(18) 0.80267(16) 0.0282(6) Uani 1 1 d . . . . .
H3 H 0.5499 0.8893 0.8455 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6911(3) 0.96342(17) 0.78344(16) 0.0259(6) Uani 1 1 d . . . . .
C5 C 0.7828(3) 0.96529(18) 0.71836(16) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.8127(4) 0.89823(19) 0.67361(17) 0.0322(6) Uani 1 1 d . . . . .
H6 H 0.8783 0.9016 0.6299 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6855(3) 1.04735(17) 0.81854(16) 0.0257(6) Uani 1 1 d . . . . .
C8 C 0.7496(3) 1.09753(17) 0.74948(16) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.8153 1.1430 0.7686 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5204(3) 1.07163(18) 0.84430(17) 0.0295(6) Uani 1 1 d . . . . .
H9A H 0.4835 1.1192 0.8149 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4477 1.0263 0.8365 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7705(5) 0.7503(2) 0.6460(2) 0.0467(8) Uani 1 1 d . . . . .
H10A H 0.7824 0.7032 0.6798 0.070 Uiso 1 1 calc R U . . .
H10B H 0.8640 0.7574 0.6152 0.070 Uiso 1 1 calc R U . . .
H10C H 0.6827 0.7419 0.6115 0.070 Uiso 1 1 calc R U . . .
C1" C 0.7653(4) 1.27109(18) 0.89695(19) 0.0362(7) Uani 1 1 d . . . . .
C2" C 0.7418(5) 1.3346(2) 0.8366(2) 0.0501(9) Uani 1 1 d . . . . .
H2"1 H 0.6509 1.3669 0.8494 0.075 Uiso 1 1 calc R U . . .
H2"2 H 0.7270 1.3087 0.7863 0.075 Uiso 1 1 calc R U . . .
H2"3 H 0.8322 1.3699 0.8345 0.075 Uiso 1 1 calc R U . . .
C1' C 0.7830(3) 1.06096(17) 0.89755(17) 0.0262(6) Uani 1 1 d . . . . .
C2' C 0.6921(4) 1.13412(18) 0.93048(16) 0.0305(6) Uani 1 1 d . . . . .
H2' H 0.7266 1.1494 0.9836 0.037 Uiso 1 1 calc R U . . .
C3' C 0.5369(3) 1.09190(19) 0.93056(17) 0.0312(6) Uani 1 1 d . . . . .
H3' H 0.4503 1.1235 0.9536 0.037 Uiso 1 1 calc R U . . .
C4' C 0.5803(3) 1.01531(18) 0.97300(17) 0.0289(6) Uani 1 1 d . . . . .
C5' C 0.7260(3) 0.99678(17) 0.95478(16) 0.0260(6) Uani 1 1 d . . . . .
C6' C 0.8136(3) 0.92352(17) 0.98331(17) 0.0296(6) Uani 1 1 d . . . . .
H6'1 H 0.7388 0.8818 0.9997 0.036 Uiso 1 1 calc R U . . .
H6'2 H 0.8739 0.9394 1.0293 0.036 Uiso 1 1 calc R U . . .
C7' C 0.9219(3) 0.88617(18) 0.92442(18) 0.0323(6) Uani 1 1 d . . . . .
H7' H 0.8663 0.8836 0.8740 0.039 Uiso 1 1 calc R U . . .
C8' C 1.0681(3) 0.9340(2) 0.91185(18) 0.0353(7) Uani 1 1 d . . . . .
H8' H 1.1106 0.9514 0.9629 0.042 Uiso 1 1 calc R U . . .
C9' C 1.0555(3) 1.0064(2) 0.85941(19) 0.0375(7) Uani 1 1 d . . . . .
H9'1 H 1.0096 0.9890 0.8098 0.045 Uiso 1 1 calc R U . . .
H9'2 H 1.1600 1.0270 0.8484 0.045 Uiso 1 1 calc R U . . .
C10' C 0.9587(3) 1.07576(18) 0.89277(18) 0.0315(6) Uani 1 1 d . . . . .
H10' H 0.9731 1.1229 0.8573 0.038 Uiso 1 1 calc R U . . .
C11' C 0.9844(4) 0.8010(2) 0.9418(2) 0.0427(8) Uani 1 1 d . . . . .
H11' H 0.9100 0.7590 0.9237 0.051 Uiso 1 1 calc R U . . .
C12' C 1.1266(5) 0.7996(2) 0.8924(2) 0.0476(9) Uani 1 1 d . . . . .
C13' C 1.0300(5) 0.7846(2) 1.0263(2) 0.0549(10) Uani 1 1 d . . . . .
H13A H 1.0831 0.7324 1.0297 0.082 Uiso 1 1 calc R U . . .
H13B H 0.9376 0.7834 1.0585 0.082 Uiso 1 1 calc R U . . .
H13C H 1.0985 0.8277 1.0444 0.082 Uiso 1 1 calc R U . . .
C14' C 1.0232(4) 1.10192(19) 0.9713(2) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.9906 1.0633 1.0110 0.056 Uiso 1 1 calc R U . . .
H14B H 0.9846 1.1560 0.9842 0.056 Uiso 1 1 calc R U . . .
H14C H 1.1356 1.1032 0.9689 0.056 Uiso 1 1 calc R U . . .
C15' C 0.4681(4) 0.9685(2) 1.01963(19) 0.0382(7) Uani 1 1 d . . . . .
H15A H 0.3982 0.9393 0.9851 0.057 Uiso 1 1 calc R U . . .
H15B H 0.4089 1.0057 1.0522 0.057 Uiso 1 1 calc R U . . .
H15C H 0.5231 0.9297 1.0523 0.057 Uiso 1 1 calc R U . . .
C1S C 0.2553(6) 0.0837(5) 0.6783(3) 0.0869(19) Uani 1 1 d . . . . .
H1S1 H 0.3022 0.1130 0.7215 0.130 Uiso 1 1 calc R U . . .
H1S2 H 0.1848 0.0426 0.6984 0.130 Uiso 1 1 calc R U . . .
H1S3 H 0.1985 0.1218 0.6457 0.130 Uiso 1 1 calc R U . . .
O1S O 0.3700(4) 0.0463(2) 0.63481(18) 0.0665(8) Uani 1 1 d . . . . .
H1S H 0.4541 0.0496 0.6583 0.100 Uiso 1 1 calc R U . . .


_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 C5 1.375(3) . ?
O1 C8 1.452(3) . ?
O2 C8 1.398(3) . ?
O2 H2 0.8400 . ?
O3 C1" 1.349(4) . ?
O3 C2' 1.448(4) . ?
O4 C1" 1.196(4) . ?
O5 C12' 1.335(5) . ?
O5 C8' 1.483(4) . ?
O6 C12' 1.208(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.399(4) . ?
C1 C10 1.509(4) . ?
C2 C3 1.390(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C7 1.515(4) . ?
C5 C6 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.558(4) . ?
C7 C8 1.559(4) . ?
C7 C1' 1.626(4) . ?
C8 H8 1.0000 . ?
C9 C3' 1.538(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1" C2" 1.495(5) . ?
C2" H2"1 0.9800 . ?
C2" H2"2 0.9800 . ?
C2" H2"3 0.9800 . ?
C1' C5' 1.534(4) . ?
C1' C10' 1.551(4) . ?
C1' C2' 1.553(4) . ?
C2' C3' 1.521(4) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.511(4) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.343(4) . ?
C4' C15' 1.485(4) . ?
C5' C6' 1.513(4) . ?
C6' C7' 1.520(4) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C7' C8' 1.515(4) . ?
C7' C11' 1.539(4) . ?
C7' H7' 1.0000 . ?
C8' C9' 1.506(5) . ?
C8' H8' 1.0000 . ?
C9' C10' 1.535(5) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C14' 1.534(4) . ?
C10' H10' 1.0000 . ?
C11' C12' 1.505(5) . ?
C11' C13' 1.540(5) . ?
C11' H11' 1.0000 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C1S O1S 1.395(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?

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
C5 O1 C8 106.7(2) . . ?
C8 O2 H2 109.5 . . ?
C1" O3 C2' 119.8(2) . . ?
C12' O5 C8' 109.6(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C10 121.1(3) . . ?
C6 C1 C10 119.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C7 109.0(2) . . ?
C3 C4 C7 132.2(2) . . ?
O1 C5 C6 124.3(3) . . ?
O1 C5 C4 112.3(2) . . ?
C6 C5 C4 123.4(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
C4 C7 C9 112.3(2) . . ?
C4 C7 C8 99.6(2) . . ?
C9 C7 C8 114.4(2) . . ?
C4 C7 C1' 116.6(2) . . ?
C9 C7 C1' 101.8(2) . . ?
C8 C7 C1' 112.7(2) . . ?
O2 C8 O1 108.7(2) . . ?
O2 C8 C7 110.9(2) . . ?
O1 C8 C7 105.8(2) . . ?
O2 C8 H8 110.5 . . ?
O1 C8 H8 110.5 . . ?
C7 C8 H8 110.5 . . ?
C3' C9 C7 104.4(2) . . ?
C3' C9 H9A 110.9 . . ?
C7 C9 H9A 110.9 . . ?
C3' C9 H9B 110.9 . . ?
C7 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C1" O3 123.8(3) . . ?
O4 C1" C2" 125.5(3) . . ?
O3 C1" C2" 110.7(3) . . ?
C1" C2" H2"1 109.5 . . ?
C1" C2" H2"2 109.5 . . ?
H2"1 C2" H2"2 109.5 . . ?
C1" C2" H2"3 109.5 . . ?
H2"1 C2" H2"3 109.5 . . ?
H2"2 C2" H2"3 109.5 . . ?
C5' C1' C10' 117.5(2) . . ?
C5' C1' C2' 97.8(2) . . ?
C10' C1' C2' 113.5(2) . . ?
C5' C1' C7 106.3(2) . . ?
C10' C1' C7 119.4(2) . . ?
C2' C1' C7 98.7(2) . . ?
O3 C2' C3' 110.0(2) . . ?
O3 C2' C1' 113.0(2) . . ?
C3' C2' C1' 95.5(2) . . ?
O3 C2' H2' 112.4 . . ?
C3' C2' H2' 112.4 . . ?
C1' C2' H2' 112.4 . . ?
C4' C3' C2' 99.3(2) . . ?
C4' C3' C9 108.3(2) . . ?
C2' C3' C9 100.5(2) . . ?
C4' C3' H3' 115.5 . . ?
C2' C3' H3' 115.5 . . ?
C9 C3' H3' 115.5 . . ?
C5' C4' C15' 129.1(3) . . ?
C5' C4' C3' 108.2(3) . . ?
C15' C4' C3' 122.4(3) . . ?
C4' C5' C6' 125.6(3) . . ?
C4' C5' C1' 107.4(2) . . ?
C6' C5' C1' 126.9(2) . . ?
C5' C6' C7' 114.7(2) . . ?
C5' C6' H6'1 108.6 . . ?
C7' C6' H6'1 108.6 . . ?
C5' C6' H6'2 108.6 . . ?
C7' C6' H6'2 108.6 . . ?
H6'1 C6' H6'2 107.6 . . ?
C8' C7' C6' 114.0(2) . . ?
C8' C7' C11' 102.0(2) . . ?
C6' C7' C11' 117.4(3) . . ?
C8' C7' H7' 107.7 . . ?
C6' C7' H7' 107.7 . . ?
C11' C7' H7' 107.7 . . ?
O5 C8' C9' 108.6(3) . . ?
O5 C8' C7' 103.6(3) . . ?
C9' C8' C7' 116.1(3) . . ?
O5 C8' H8' 109.5 . . ?
C9' C8' H8' 109.5 . . ?
C7' C8' H8' 109.5 . . ?
C8' C9' C10' 113.9(3) . . ?
C8' C9' H9'1 108.8 . . ?
C10' C9' H9'1 108.8 . . ?
C8' C9' H9'2 108.8 . . ?
C10' C9' H9'2 108.8 . . ?
H9'1 C9' H9'2 107.7 . . ?
C14' C10' C9' 110.1(3) . . ?
C14' C10' C1' 111.0(3) . . ?
C9' C10' C1' 116.4(3) . . ?
C14' C10' H10' 106.3 . . ?
C9' C10' H10' 106.3 . . ?
C1' C10' H10' 106.3 . . ?
C12' C11' C7' 101.2(3) . . ?
C12' C11' C13' 109.0(3) . . ?
C7' C11' C13' 115.9(3) . . ?
C12' C11' H11' 110.1 . . ?
C7' C11' H11' 110.1 . . ?
C13' C11' H11' 110.1 . . ?
O6 C12' O5 121.9(4) . . ?
O6 C12' C11' 127.0(4) . . ?
O5 C12' C11' 111.1(3) . . ?
C11' C13' H13A 109.5 . . ?
C11' C13' H13B 109.5 . . ?
H13A C13' H13B 109.5 . . ?
C11' C13' H13C 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C10' C14' H14A 109.5 . . ?
C10' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C10' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C4' C15' H15A 109.5 . . ?
C4' C15' H15B 109.5 . . ?
H15A C15' H15B 109.5 . . ?
C4' C15' H15C 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 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 C1 C2 C3 -1.3(5) . . . . ?
C10 C1 C2 C3 -179.0(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C2 C3 C4 C7 179.5(3) . . . . ?
C8 O1 C5 C6 164.2(3) . . . . ?
C8 O1 C5 C4 -15.9(3) . . . . ?
C3 C4 C5 O1 176.3(2) . . . . ?
C7 C4 C5 O1 -0.7(3) . . . . ?
C3 C4 C5 C6 -3.7(4) . . . . ?
C7 C4 C5 C6 179.3(3) . . . . ?
O1 C5 C6 C1 -178.6(3) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
C10 C1 C6 C5 178.8(3) . . . . ?
C5 C4 C7 C9 136.8(3) . . . . ?
C3 C4 C7 C9 -39.6(4) . . . . ?
C5 C4 C7 C8 15.3(3) . . . . ?
C3 C4 C7 C8 -161.2(3) . . . . ?
C5 C4 C7 C1' -106.2(3) . . . . ?
C3 C4 C7 C1' 77.3(4) . . . . ?
C5 O1 C8 O2 -94.0(3) . . . . ?
C5 O1 C8 C7 25.2(3) . . . . ?
C4 C7 C8 O2 93.6(3) . . . . ?
C9 C7 C8 O2 -26.4(3) . . . . ?
C1' C7 C8 O2 -142.1(2) . . . . ?
C4 C7 C8 O1 -24.0(2) . . . . ?
C9 C7 C8 O1 -144.1(2) . . . . ?
C1' C7 C8 O1 100.2(2) . . . . ?
C4 C7 C9 C3' 123.3(2) . . . . ?
C8 C7 C9 C3' -124.1(2) . . . . ?
C1' C7 C9 C3' -2.2(3) . . . . ?
C2' O3 C1" O4 1.5(5) . . . . ?
C2' O3 C1" C2" -178.2(3) . . . . ?
C4 C7 C1' C5' -55.3(3) . . . . ?
C9 C7 C1' C5' 67.3(3) . . . . ?
C8 C7 C1' C5' -169.7(2) . . . . ?
C4 C7 C1' C10' 80.5(3) . . . . ?
C9 C7 C1' C10' -156.9(2) . . . . ?
C8 C7 C1' C10' -33.8(3) . . . . ?
C4 C7 C1' C2' -156.2(2) . . . . ?
C9 C7 C1' C2' -33.5(2) . . . . ?
C8 C7 C1' C2' 89.5(2) . . . . ?
C1" O3 C2' C3' 143.2(3) . . . . ?
C1" O3 C2' C1' -111.4(3) . . . . ?
C5' C1' C2' O3 -165.6(2) . . . . ?
C10' C1' C2' O3 69.7(3) . . . . ?
C7 C1' C2' O3 -57.8(3) . . . . ?
C5' C1' C2' C3' -51.2(2) . . . . ?
C10' C1' C2' C3' -175.8(2) . . . . ?
C7 C1' C2' C3' 56.7(2) . . . . ?
O3 C2' C3' C4' 168.1(2) . . . . ?
C1' C2' C3' C4' 51.2(2) . . . . ?
O3 C2' C3' C9 57.4(3) . . . . ?
C1' C2' C3' C9 -59.5(2) . . . . ?
C7 C9 C3' C4' -65.3(3) . . . . ?
C7 C9 C3' C2' 38.3(3) . . . . ?
C2' C3' C4' C5' -33.0(3) . . . . ?
C9 C3' C4' C5' 71.4(3) . . . . ?
C2' C3' C4' C15' 152.2(3) . . . . ?
C9 C3' C4' C15' -103.4(3) . . . . ?
C15' C4' C5' C6' -4.2(5) . . . . ?
C3' C4' C5' C6' -178.5(3) . . . . ?
C15' C4' C5' C1' 173.3(3) . . . . ?
C3' C4' C5' C1' -1.0(3) . . . . ?
C10' C1' C5' C4' 155.5(3) . . . . ?
C2' C1' C5' C4' 33.8(3) . . . . ?
C7 C1' C5' C4' -67.7(3) . . . . ?
C10' C1' C5' C6' -27.1(4) . . . . ?
C2' C1' C5' C6' -148.8(3) . . . . ?
C7 C1' C5' C6' 109.7(3) . . . . ?
C4' C5' C6' C7' 143.4(3) . . . . ?
C1' C5' C6' C7' -33.6(4) . . . . ?
C5' C6' C7' C8' 75.3(3) . . . . ?
C5' C6' C7' C11' -165.6(3) . . . . ?
C12' O5 C8' C9' -145.6(3) . . . . ?
C12' O5 C8' C7' -21.7(3) . . . . ?
C6' C7' C8' O5 161.1(2) . . . . ?
C11' C7' C8' O5 33.6(3) . . . . ?
C6' C7' C8' C9' -80.1(3) . . . . ?
C11' C7' C8' C9' 152.4(3) . . . . ?
O5 C8' C9' C10' -175.7(2) . . . . ?
C7' C8' C9' C10' 68.2(4) . . . . ?
C8' C9' C10' C14' 56.3(3) . . . . ?
C8' C9' C10' C1' -71.1(3) . . . . ?
C5' C1' C10' C14' -59.1(3) . . . . ?
C2' C1' C10' C14' 54.1(3) . . . . ?
C7 C1' C10' C14' 169.9(2) . . . . ?
C5' C1' C10' C9' 67.8(4) . . . . ?
C2' C1' C10' C9' -179.0(2) . . . . ?
C7 C1' C10' C9' -63.2(3) . . . . ?
C8' C7' C11' C12' -32.9(3) . . . . ?
C6' C7' C11' C12' -158.2(3) . . . . ?
C8' C7' C11' C13' 84.8(4) . . . . ?
C6' C7' C11' C13' -40.5(4) . . . . ?
C8' O5 C12' O6 -178.8(3) . . . . ?
C8' O5 C12' C11' -0.2(4) . . . . ?
C7' C11' C12' O6 -160.0(4) . . . . ?
C13' C11' C12' O6 77.4(5) . . . . ?
C7' C11' C12' O5 21.5(3) . . . . ?
C13' C11' C12' O5 -101.1(4) . . . . ?

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
O2 H2 O6 0.84 1.92 2.728(3) 159.7 3_756
C3' H3' O4 1.00 2.46 3.387(4) 153.3 2_477
C9' H9'1 O1 0.99 2.51 3.332(4) 140.5 .
O1S H1S O2 0.84 2.15 2.889(4) 147.0 1_545

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4

