# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_cu_qpg124_0m
_database_code_depnum_ccdc_archive 'CCDC 1439639'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H16 O6), H2 O'
_chemical_formula_sum            'C32 H34 O13'
_chemical_formula_weight         626.59
_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           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   7.0996(2)
_cell_length_b                   17.4669(6)
_cell_length_c                   11.5838(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2500(10)
_cell_angle_gamma                90.00
_cell_volume                     1427.95(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      69.16

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            10353
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         69.44
_reflns_number_total             4483
_reflns_number_gt                4361
_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)+(0.1152P)²+0.1856P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(16)
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
O9' O 0.8900(3) 0.12385(13) 0.03096(16) 0.0284(5) Uani 1 1 d . . .
H9' H 0.8225 0.1565 -0.0074 0.043 Uiso 1 1 calc R . .
O1S O 0.0823(4) 0.85729(15) 0.48591(19) 0.0397(6) Uani 1 1 d . . .
O4 O 0.7903(3) -0.01021(14) 0.91679(18) 0.0293(5) Uani 1 1 d . . .
H4 H 0.8175 0.0310 0.9521 0.044 Uiso 1 1 calc R . .
O6' O 0.4346(2) 0.08685(12) 0.20418(15) 0.0210(4) Uani 1 1 d . . .
O10' O 0.2686(3) 0.04225(12) 0.33873(17) 0.0239(4) Uani 1 1 d . . .
O1 O 0.6905(2) 0.03561(11) 0.44565(15) 0.0209(4) Uani 1 1 d . . .
O1' O 0.7714(2) 0.21613(11) 0.58251(15) 0.0208(4) Uani 1 1 d . . .
O7 O 0.2095(3) -0.12147(13) 0.70841(18) 0.0320(5) Uani 1 1 d . . .
H7 H 0.1686 -0.1209 0.6376 0.048 Uiso 1 1 calc R . .
O8 O -0.0299(3) 0.42780(13) 0.73565(17) 0.0283(5) Uani 1 1 d . . .
H8 H -0.1122 0.4625 0.7271 0.042 Uiso 1 1 calc R . .
O9 O 0.2911(3) 0.16972(11) 0.88622(14) 0.0189(4) Uani 1 1 d . . .
O10 O 0.4851(3) 0.33988(12) 0.94169(16) 0.0234(4) Uani 1 1 d . . .
O11 O 0.6938(3) 0.24799(13) 0.94854(17) 0.0265(4) Uani 1 1 d . . .
O12 O 0.1975(3) 0.18426(12) 0.57974(15) 0.0219(4) Uani 1 1 d . . .
C9' C 0.9244(4) 0.14819(19) 0.1498(2) 0.0238(6) Uani 1 1 d . . .
H9'1 H 0.9237 0.2048 0.1528 0.029 Uiso 1 1 calc R . .
H9'2 H 1.0515 0.1305 0.1827 0.029 Uiso 1 1 calc R . .
C7' C 0.7754(4) 0.11699(17) 0.2242(2) 0.0203(5) Uani 1 1 d . . .
H7' H 0.7784 0.0598 0.2206 0.024 Uiso 1 1 calc R . .
C8' C 0.8333(3) 0.14127(18) 0.3502(2) 0.0197(5) Uani 1 1 d . . .
H8'1 H 0.9575 0.1179 0.3770 0.024 Uiso 1 1 calc R . .
H8'2 H 0.8495 0.1976 0.3528 0.024 Uiso 1 1 calc R . .
C2' C 0.6924(3) 0.11875(16) 0.4332(2) 0.0178(5) Uani 1 1 d . . .
C1' C 0.7456(3) 0.14880(17) 0.5572(2) 0.0184(5) Uani 1 1 d . . .
C2 C 0.7462(3) 0.08228(17) 0.6317(2) 0.0182(5) Uani 1 1 d . . .
C3 C 0.7747(3) 0.07604(17) 0.7536(2) 0.0188(5) Uani 1 1 d . . .
H3 H 0.7992 0.1198 0.8016 0.023 Uiso 1 1 calc R . .
C4 C 0.7655(3) 0.00321(19) 0.8005(2) 0.0229(6) Uani 1 1 d . . .
C6' C 0.5765(4) 0.14379(17) 0.1758(2) 0.0201(5) Uani 1 1 d . . .
H6' H 0.5731 0.1448 0.0893 0.024 Uiso 1 1 calc R . .
C10' C 0.3887(3) 0.08605(17) 0.3125(2) 0.0198(5) Uani 1 1 d . . .
C3' C 0.4849(3) 0.14416(16) 0.3960(2) 0.0166(5) Uani 1 1 d . . .
H3' H 0.4162 0.1450 0.4670 0.020 Uiso 1 1 calc R . .
C1 C 0.7129(3) 0.01942(17) 0.5621(2) 0.0195(5) Uani 1 1 d . . .
C6 C 0.7042(4) -0.05422(18) 0.6080(3) 0.0262(6) Uani 1 1 d . . .
H6 H 0.6812 -0.0979 0.5597 0.031 Uiso 1 1 calc R . .
C5 C 0.7308(4) -0.06012(19) 0.7278(3) 0.0274(6) Uani 1 1 d . . .
H5 H 0.7253 -0.1094 0.7620 0.033 Uiso 1 1 calc R . .
C4' C 0.4692(4) 0.22385(16) 0.3411(2) 0.0213(5) Uani 1 1 d . . .
H4'1 H 0.5575 0.2591 0.3867 0.026 Uiso 1 1 calc R . .
H4'2 H 0.3389 0.2435 0.3435 0.026 Uiso 1 1 calc R . .
C5' C 0.5160(4) 0.22261(17) 0.2129(2) 0.0221(6) Uani 1 1 d . . .
H5'1 H 0.4029 0.2391 0.1614 0.027 Uiso 1 1 calc R . .
H5'2 H 0.6190 0.2596 0.2040 0.027 Uiso 1 1 calc R . .
C17 C 0.2298(4) -0.04819(18) 0.7485(2) 0.0236(6) Uani 1 1 d . . .
C18 C 0.2207(4) 0.01486(17) 0.6769(2) 0.0210(6) Uani 1 1 d . . .
H18 H 0.2003 0.0096 0.5948 0.025 Uiso 1 1 calc R . .
C19 C 0.2427(3) 0.08708(17) 0.7294(2) 0.0172(5) Uani 1 1 d . . .
C20 C 0.2327(3) 0.16344(16) 0.6809(2) 0.0182(5) Uani 1 1 d . . .
C21 C 0.2752(3) 0.21858(17) 0.7837(2) 0.0185(5) Uani 1 1 d . . .
C22 C 0.1139(3) 0.27512(16) 0.7860(2) 0.0194(5) Uani 1 1 d . . .
H22A H 0.0003 0.2466 0.8042 0.023 Uiso 1 1 calc R . .
H22B H 0.0852 0.2967 0.7070 0.023 Uiso 1 1 calc R . .
C23 C 0.1459(3) 0.34204(17) 0.8720(2) 0.0192(5) Uani 1 1 d . . .
H23 H 0.1431 0.3205 0.9517 0.023 Uiso 1 1 calc R . .
C24 C -0.0194(4) 0.39851(17) 0.8513(2) 0.0226(6) Uani 1 1 d . . .
H24A H -0.1394 0.3723 0.8631 0.027 Uiso 1 1 calc R . .
H24B H -0.0007 0.4412 0.9076 0.027 Uiso 1 1 calc R . .
C25 C 0.2641(4) -0.03929(18) 0.8702(2) 0.0251(6) Uani 1 1 d . . .
H25 H 0.2725 -0.0837 0.9179 0.030 Uiso 1 1 calc R . .
C26 C 0.2857(3) 0.03187(17) 0.9222(2) 0.0201(6) Uani 1 1 d . . .
H26 H 0.3064 0.0374 1.0042 0.024 Uiso 1 1 calc R . .
C27 C 0.2755(3) 0.09496(17) 0.8485(2) 0.0189(5) Uani 1 1 d . . .
C28 C 0.3358(4) 0.38283(16) 0.8701(2) 0.0201(5) Uani 1 1 d . . .
H28 H 0.3244 0.4339 0.9076 0.024 Uiso 1 1 calc R . .
C29 C 0.4049(4) 0.39695(17) 0.7513(2) 0.0229(6) Uani 1 1 d . . .
H29A H 0.3022 0.4218 0.6998 0.027 Uiso 1 1 calc R . .
H29B H 0.5138 0.4326 0.7607 0.027 Uiso 1 1 calc R . .
C30 C 0.4646(4) 0.32374(18) 0.6935(2) 0.0229(6) Uani 1 1 d . . .
H30A H 0.5910 0.3315 0.6667 0.028 Uiso 1 1 calc R . .
H30B H 0.3737 0.3128 0.6245 0.028 Uiso 1 1 calc R . .
C31 C 0.4727(3) 0.25465(17) 0.7761(2) 0.0195(5) Uani 1 1 d . . .
H31 H 0.5564 0.2149 0.7463 0.023 Uiso 1 1 calc R . .
C32 C 0.5587(3) 0.27866(17) 0.8953(2) 0.0206(6) 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
O9' C9' 1.437(3) . ?
O9' H9' 0.8400 . ?
O4 C4 1.360(3) . ?
O4 H4 0.8400 . ?
O6' C10' 1.331(3) . ?
O6' C6' 1.478(3) . ?
O10' C10' 1.209(3) . ?
O1 C1 1.371(3) . ?
O1 C2' 1.460(3) . ?
O1' C1' 1.221(4) . ?
O7 C17 1.364(4) . ?
O7 H7 0.8400 . ?
O8 C24 1.428(3) . ?
O8 H8 0.8400 . ?
O9 C27 1.378(4) . ?
O9 C21 1.457(3) . ?
O10 C32 1.329(4) . ?
O10 C28 1.477(3) . ?
O11 C32 1.208(3) . ?
O12 C20 1.226(3) . ?
C9' C7' 1.535(4) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C7' C8' 1.532(3) . ?
C7' C6' 1.535(4) . ?
C7' H7' 1.0000 . ?
C8' C2' 1.513(3) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C2' C1' 1.537(3) . ?
C2' C3' 1.554(3) . ?
C1' C2 1.447(4) . ?
C2 C1 1.367(4) . ?
C2 C3 1.409(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C6' C5' 1.518(4) . ?
C6' H6' 1.0000 . ?
C10' C3' 1.513(4) . ?
C3' C4' 1.530(4) . ?
C3' H3' 1.0000 . ?
C1 C6 1.396(4) . ?
C6 C5 1.384(4) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C4' C5' 1.556(4) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C17 C18 1.376(4) . ?
C17 C25 1.413(4) . ?
C18 C19 1.402(4) . ?
C18 H18 0.9500 . ?
C19 C27 1.381(3) . ?
C19 C20 1.446(4) . ?
C20 C21 1.536(4) . ?
C21 C22 1.515(4) . ?
C21 C31 1.548(3) . ?
C22 C23 1.536(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.528(4) . ?
C23 C24 1.531(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C28 C29 1.530(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.525(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.537(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.507(3) . ?
C31 H31 1.0000 . ?

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
C9' O9' H9' 109.5 . . ?
C4 O4 H4 109.5 . . ?
C10' O6' C6' 117.4(2) . . ?
C1 O1 C2' 107.5(2) . . ?
C17 O7 H7 109.5 . . ?
C24 O8 H8 109.5 . . ?
C27 O9 C21 107.46(19) . . ?
C32 O10 C28 118.1(2) . . ?
O9' C9' C7' 112.2(2) . . ?
O9' C9' H9'1 109.2 . . ?
C7' C9' H9'1 109.2 . . ?
O9' C9' H9'2 109.2 . . ?
C7' C9' H9'2 109.2 . . ?
H9'1 C9' H9'2 107.9 . . ?
C8' C7' C9' 107.9(2) . . ?
C8' C7' C6' 113.8(2) . . ?
C9' C7' C6' 110.5(2) . . ?
C8' C7' H7' 108.2 . . ?
C9' C7' H7' 108.2 . . ?
C6' C7' H7' 108.2 . . ?
C2' C8' C7' 114.0(2) . . ?
C2' C8' H8'1 108.8 . . ?
C7' C8' H8'1 108.8 . . ?
C2' C8' H8'2 108.8 . . ?
C7' C8' H8'2 108.8 . . ?
H8'1 C8' H8'2 107.7 . . ?
O1 C2' C8' 109.6(2) . . ?
O1 C2' C1' 104.6(2) . . ?
C8' C2' C1' 113.1(2) . . ?
O1 C2' C3' 107.0(2) . . ?
C8' C2' C3' 115.0(2) . . ?
C1' C2' C3' 106.9(2) . . ?
O1' C1' C2 129.8(2) . . ?
O1' C1' C2' 124.6(2) . . ?
C2 C1' C2' 105.5(2) . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 C1' 107.7(2) . . ?
C3 C2 C1' 130.6(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
O4 C4 C3 122.6(3) . . ?
O4 C4 C5 117.2(3) . . ?
C3 C4 C5 120.2(2) . . ?
O6' C6' C5' 109.1(2) . . ?
O6' C6' C7' 109.6(2) . . ?
C5' C6' C7' 116.7(2) . . ?
O6' C6' H6' 107.0 . . ?
C5' C6' H6' 107.0 . . ?
C7' C6' H6' 107.0 . . ?
O10' C10' O6' 119.7(2) . . ?
O10' C10' C3' 123.1(2) . . ?
O6' C10' C3' 117.1(2) . . ?
C10' C3' C4' 109.7(2) . . ?
C10' C3' C2' 109.5(2) . . ?
C4' C3' C2' 113.5(2) . . ?
C10' C3' H3' 108.0 . . ?
C4' C3' H3' 108.0 . . ?
C2' C3' H3' 108.0 . . ?
C2 C1 O1 114.1(2) . . ?
C2 C1 C6 121.8(2) . . ?
O1 C1 C6 124.0(3) . . ?
C5 C6 C1 116.3(3) . . ?
C5 C6 H6 121.8 . . ?
C1 C6 H6 121.8 . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3' C4' C5' 111.8(2) . . ?
C3' C4' H4'1 109.3 . . ?
C5' C4' H4'1 109.3 . . ?
C3' C4' H4'2 109.3 . . ?
C5' C4' H4'2 109.3 . . ?
H4'1 C4' H4'2 107.9 . . ?
C6' C5' C4' 112.3(2) . . ?
C6' C5' H5'1 109.1 . . ?
C4' C5' H5'1 109.1 . . ?
C6' C5' H5'2 109.1 . . ?
C4' C5' H5'2 109.1 . . ?
H5'1 C5' H5'2 107.9 . . ?
O7 C17 C18 123.3(2) . . ?
O7 C17 C25 116.3(3) . . ?
C18 C17 C25 120.4(3) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C27 C19 C18 121.5(3) . . ?
C27 C19 C20 107.0(2) . . ?
C18 C19 C20 131.5(2) . . ?
O12 C20 C19 129.9(2) . . ?
O12 C20 C21 123.9(3) . . ?
C19 C20 C21 106.3(2) . . ?
O9 C21 C22 111.0(2) . . ?
O9 C21 C20 104.8(2) . . ?
C22 C21 C20 109.8(2) . . ?
O9 C21 C31 107.11(19) . . ?
C22 C21 C31 115.3(2) . . ?
C20 C21 C31 108.3(2) . . ?
C21 C22 C23 116.7(2) . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C28 C23 C24 111.1(2) . . ?
C28 C23 C22 114.4(2) . . ?
C24 C23 C22 109.4(2) . . ?
C28 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C22 C23 H23 107.2 . . ?
O8 C24 C23 109.8(2) . . ?
O8 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O8 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C17 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C17 C25 H25 118.9 . . ?
C25 C26 C27 116.7(2) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
O9 C27 C19 114.2(2) . . ?
O9 C27 C26 124.0(2) . . ?
C19 C27 C26 121.7(3) . . ?
O10 C28 C23 109.6(2) . . ?
O10 C28 C29 107.9(2) . . ?
C23 C28 C29 117.2(2) . . ?
O10 C28 H28 107.2 . . ?
C23 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C30 C29 C28 113.0(2) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 112.2(2) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 109.6(2) . . ?
C32 C31 C21 109.9(2) . . ?
C30 C31 C21 112.5(2) . . ?
C32 C31 H31 108.2 . . ?
C30 C31 H31 108.2 . . ?
C21 C31 H31 108.2 . . ?
O11 C32 O10 118.4(2) . . ?
O11 C32 C31 124.4(3) . . ?
O10 C32 C31 117.2(2) . . ?

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
O9' C9' C7' C8' 175.9(2) . . . . ?
O9' C9' C7' C6' -59.1(3) . . . . ?
C9' C7' C8' C2' 176.3(2) . . . . ?
C6' C7' C8' C2' 53.4(3) . . . . ?
C1 O1 C2' C8' 128.9(2) . . . . ?
C1 O1 C2' C1' 7.4(2) . . . . ?
C1 O1 C2' C3' -105.8(2) . . . . ?
C7' C8' C2' O1 68.0(3) . . . . ?
C7' C8' C2' C1' -175.7(2) . . . . ?
C7' C8' C2' C3' -52.5(3) . . . . ?
O1 C2' C1' O1' 176.0(2) . . . . ?
C8' C2' C1' O1' 56.8(3) . . . . ?
C3' C2' C1' O1' -70.7(3) . . . . ?
O1 C2' C1' C2 -7.0(2) . . . . ?
C8' C2' C1' C2 -126.2(2) . . . . ?
C3' C2' C1' C2 106.3(2) . . . . ?
O1' C1' C2 C1 -179.1(3) . . . . ?
C2' C1' C2 C1 4.2(3) . . . . ?
O1' C1' C2 C3 0.7(4) . . . . ?
C2' C1' C2 C3 -176.1(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1' C2 C3 C4 179.6(2) . . . . ?
C2 C3 C4 O4 -179.9(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C10' O6' C6' C5' -52.3(3) . . . . ?
C10' O6' C6' C7' 76.7(3) . . . . ?
C8' C7' C6' O6' -87.2(3) . . . . ?
C9' C7' C6' O6' 151.3(2) . . . . ?
C8' C7' C6' C5' 37.5(3) . . . . ?
C9' C7' C6' C5' -84.0(3) . . . . ?
C6' O6' C10' O10' 177.5(2) . . . . ?
C6' O6' C10' C3' 0.6(3) . . . . ?
O10' C10' C3' C4' -127.0(3) . . . . ?
O6' C10' C3' C4' 49.7(3) . . . . ?
O10' C10' C3' C2' 107.8(3) . . . . ?
O6' C10' C3' C2' -75.5(3) . . . . ?
O1 C2' C3' C10' -37.9(3) . . . . ?
C8' C2' C3' C10' 84.0(3) . . . . ?
C1' C2' C3' C10' -149.5(2) . . . . ?
O1 C2' C3' C4' -160.90(19) . . . . ?
C8' C2' C3' C4' -39.0(3) . . . . ?
C1' C2' C3' C4' 87.5(2) . . . . ?
C3 C2 C1 O1 -179.3(2) . . . . ?
C1' C2 C1 O1 0.5(3) . . . . ?
C3 C2 C1 C6 0.4(4) . . . . ?
C1' C2 C1 C6 -179.8(2) . . . . ?
C2' O1 C1 C2 -5.2(3) . . . . ?
C2' O1 C1 C6 175.1(2) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
O1 C1 C6 C5 179.7(2) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
O4 C4 C5 C6 -179.7(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C10' C3' C4' C5' -45.2(3) . . . . ?
C2' C3' C4' C5' 77.6(3) . . . . ?
O6' C6' C5' C4' 51.2(3) . . . . ?
C7' C6' C5' C4' -73.7(3) . . . . ?
C3' C4' C5' C6' -3.2(3) . . . . ?
O7 C17 C18 C19 179.5(3) . . . . ?
C25 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C27 1.1(4) . . . . ?
C17 C18 C19 C20 -177.0(3) . . . . ?
C27 C19 C20 O12 -176.3(2) . . . . ?
C18 C19 C20 O12 1.9(4) . . . . ?
C27 C19 C20 C21 3.3(2) . . . . ?
C18 C19 C20 C21 -178.4(3) . . . . ?
C27 O9 C21 C22 122.8(2) . . . . ?
C27 O9 C21 C20 4.3(2) . . . . ?
C27 O9 C21 C31 -110.6(2) . . . . ?
O12 C20 C21 O9 175.0(2) . . . . ?
C19 C20 C21 O9 -4.7(2) . . . . ?
O12 C20 C21 C22 55.7(3) . . . . ?
C19 C20 C21 C22 -124.0(2) . . . . ?
O12 C20 C21 C31 -70.9(3) . . . . ?
C19 C20 C21 C31 109.4(2) . . . . ?
O9 C21 C22 C23 73.5(3) . . . . ?
C20 C21 C22 C23 -171.1(2) . . . . ?
C31 C21 C22 C23 -48.5(3) . . . . ?
C21 C22 C23 C28 47.2(3) . . . . ?
C21 C22 C23 C24 172.6(2) . . . . ?
C28 C23 C24 O8 66.8(3) . . . . ?
C22 C23 C24 O8 -60.5(3) . . . . ?
O7 C17 C25 C26 -179.4(2) . . . . ?
C18 C17 C25 C26 1.4(4) . . . . ?
C17 C25 C26 C27 -1.2(4) . . . . ?
C21 O9 C27 C19 -2.5(3) . . . . ?
C21 O9 C27 C26 179.4(2) . . . . ?
C18 C19 C27 O9 -179.1(2) . . . . ?
C20 C19 C27 O9 -0.6(3) . . . . ?
C18 C19 C27 C26 -1.0(4) . . . . ?
C20 C19 C27 C26 177.5(2) . . . . ?
C25 C26 C27 O9 178.9(2) . . . . ?
C25 C26 C27 C19 1.0(3) . . . . ?
C32 O10 C28 C23 80.3(3) . . . . ?
C32 O10 C28 C29 -48.4(3) . . . . ?
C24 C23 C28 O10 153.2(2) . . . . ?
C22 C23 C28 O10 -82.3(3) . . . . ?
C24 C23 C28 C29 -83.5(3) . . . . ?
C22 C23 C28 C29 41.0(3) . . . . ?
O10 C28 C29 C30 53.9(3) . . . . ?
C23 C28 C29 C30 -70.3(3) . . . . ?
C28 C29 C30 C31 -9.4(3) . . . . ?
C29 C30 C31 C32 -41.0(3) . . . . ?
C29 C30 C31 C21 81.6(3) . . . . ?
O9 C21 C31 C32 -41.6(3) . . . . ?
C22 C21 C31 C32 82.4(3) . . . . ?
C20 C21 C31 C32 -154.2(2) . . . . ?
O9 C21 C31 C30 -164.0(2) . . . . ?
C22 C21 C31 C30 -40.0(3) . . . . ?
C20 C21 C31 C30 83.4(3) . . . . ?
C28 O10 C32 O11 172.4(2) . . . . ?
C28 O10 C32 C31 -4.6(3) . . . . ?
C30 C31 C32 O11 -125.4(3) . . . . ?
C21 C31 C32 O11 110.5(3) . . . . ?
C30 C31 C32 O10 51.4(3) . . . . ?
C21 C31 C32 O10 -72.7(3) . . . . ?

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
O9' H9' O11 0.84 1.88 2.695(3) 162.1 1_554
O4 H4 O9' 0.84 1.90 2.744(3) 177.6 1_556
O7 H7 O1S 0.84 1.84 2.663(3) 167.3 1_545
O8 H8 O10' 0.84 1.89 2.700(3) 161.8 2_556

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        69.44
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.085
