# 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).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# 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:\140430c\work\cu_140430c_0m
_database_code_depnum_ccdc_archive 'CCDC 1023874'
_audit_update_record             
;
2014-10-02 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H40 O6'
_chemical_formula_weight         508.63

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

_cell_length_a                   10.3477(2)
_cell_length_b                   15.2561(2)
_cell_length_c                   18.0350(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2847.10(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      70.25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_T_max  0.8807
_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            56571
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4994
_reflns_number_gt                4833
_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)+(0.0878P)²+0.2402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(19)
_refine_ls_number_reflns         4994
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.84554(16) 0.52467(12) 0.24066(9) 0.0505(4) Uani 1 1 d . . .
C2 C 0.73088(16) 0.51374(10) 0.18626(9) 0.0480(4) Uani 1 1 d . . .
C3 C 0.75424(17) 0.50786(10) 0.10729(9) 0.0485(3) Uani 1 1 d . . .
C4 C 0.87631(17) 0.49656(11) 0.08489(9) 0.0497(4) Uani 1 1 d . . .
C6 C 1.0527(2) 0.48803(15) 0.00653(12) 0.0681(5) Uani 1 1 d . . .
H6 H 1.0801 0.4273 -0.0014 0.082 Uiso 1 1 calc R . .
C7 C 1.10026(19) 0.51991(14) 0.08124(12) 0.0634(5) Uani 1 1 d . . .
H7A H 1.1106 0.5831 0.0815 0.076 Uiso 1 1 calc R . .
H7B H 1.1820 0.4928 0.0941 0.076 Uiso 1 1 calc R . .
C8 C 0.99367(16) 0.49152(11) 0.13446(10) 0.0518(4) Uani 1 1 d . . .
C9 C 1.01911(18) 0.39868(12) 0.16564(11) 0.0585(4) Uani 1 1 d . . .
H9A H 1.0241 0.3582 0.1243 0.070 Uiso 1 1 calc R . .
H9B H 1.1029 0.3989 0.1897 0.070 Uiso 1 1 calc R . .
C10 C 0.91896(19) 0.36331(12) 0.22104(11) 0.0583(4) Uani 1 1 d . . .
H10 H 0.9665 0.3191 0.2495 0.070 Uiso 1 1 calc R . .
C11 C 0.87975(19) 0.43318(12) 0.28007(10) 0.0569(4) Uani 1 1 d . . .
C12 C 0.96692(17) 0.55183(11) 0.19892(10) 0.0521(4) Uani 1 1 d . . .
C13 C 0.80562(19) 0.59901(13) 0.29569(10) 0.0584(4) Uani 1 1 d . . .
C14 C 0.74589(19) 0.68127(12) 0.26691(11) 0.0591(4) Uani 1 1 d . . .
C15 C 0.6662(2) 0.72756(16) 0.31558(15) 0.0798(6) Uani 1 1 d . . .
H15 H 0.6522 0.7070 0.3635 0.096 Uiso 1 1 calc R . .
C16 C 0.6081(3) 0.8044(2) 0.29185(19) 0.1038(9) Uani 1 1 d . . .
H16 H 0.5563 0.8357 0.3246 0.125 Uiso 1 1 calc R . .
C17 C 0.6250(3) 0.83486(16) 0.22215(19) 0.0949(8) Uani 1 1 d . . .
H17 H 0.5834 0.8858 0.2070 0.114 Uiso 1 1 calc R . .
C18 C 0.7036(3) 0.79054(16) 0.17375(15) 0.0808(6) Uani 1 1 d . . .
H18 H 0.7169 0.8124 0.1262 0.097 Uiso 1 1 calc R . .
C19 C 0.7630(2) 0.71385(14) 0.19527(12) 0.0688(5) Uani 1 1 d . . .
H19 H 0.8149 0.6836 0.1618 0.083 Uiso 1 1 calc R . .
C20 C 0.64278(19) 0.51506(12) 0.05335(11) 0.0576(4) Uani 1 1 d . . .
H20A H 0.6581 0.4766 0.0115 0.069 Uiso 1 1 calc R . .
H20B H 0.5638 0.4963 0.0775 0.069 Uiso 1 1 calc R . .
C21 C 0.6269(2) 0.60782(14) 0.02610(10) 0.0609(4) Uani 1 1 d . . .
H21 H 0.6995 0.6335 0.0048 0.073 Uiso 1 1 calc R . .
C22 C 0.5230(2) 0.65649(14) 0.02886(13) 0.0693(5) Uani 1 1 d . . .
C23 C 0.3986(3) 0.6255(3) 0.0572(3) 0.1412(17) Uani 1 1 d . . .
H23A H 0.4095 0.5686 0.0792 0.212 Uiso 1 1 calc R . .
H23B H 0.3378 0.6217 0.0171 0.212 Uiso 1 1 calc R . .
H23C H 0.3670 0.6657 0.0938 0.212 Uiso 1 1 calc R . .
C24 C 0.5196(4) 0.7463(2) -0.0051(2) 0.1087(10) Uani 1 1 d . . .
H24A H 0.6032 0.7603 -0.0249 0.163 Uiso 1 1 calc R . .
H24B H 0.4966 0.7885 0.0321 0.163 Uiso 1 1 calc R . .
H24C H 0.4568 0.7474 -0.0443 0.163 Uiso 1 1 calc R . .
C25 C 0.8098(2) 0.31083(12) 0.18307(12) 0.0626(5) Uani 1 1 d . . .
H25A H 0.7564 0.2835 0.2208 0.075 Uiso 1 1 calc R . .
H25B H 0.7556 0.3508 0.1550 0.075 Uiso 1 1 calc R . .
C26 C 0.8608(2) 0.24187(12) 0.13235(12) 0.0623(5) Uani 1 1 d . . .
H26 H 0.9313 0.2101 0.1498 0.075 Uiso 1 1 calc R . .
C27 C 0.8186(2) 0.22018(13) 0.06571(12) 0.0635(5) Uani 1 1 d . . .
C28 C 0.8781(3) 0.14647(17) 0.02261(16) 0.0851(7) Uani 1 1 d . . .
H28A H 0.9499 0.1230 0.0498 0.128 Uiso 1 1 calc R . .
H28B H 0.9076 0.1679 -0.0245 0.128 Uiso 1 1 calc R . .
H28C H 0.8149 0.1013 0.0149 0.128 Uiso 1 1 calc R . .
C29 C 0.7075(3) 0.2648(2) 0.02831(18) 0.1035(10) Uani 1 1 d . . .
H29A H 0.6923 0.3205 0.0514 0.155 Uiso 1 1 d R . .
H29B H 0.6316 0.2290 0.0327 0.155 Uiso 1 1 d R . .
H29C H 0.7274 0.2734 -0.0232 0.155 Uiso 1 1 d R . .
C30 C 0.7662(2) 0.39956(15) 0.32666(12) 0.0716(5) Uani 1 1 d . . .
H30A H 0.7889 0.3444 0.3488 0.107 Uiso 1 1 calc R . .
H30B H 0.6919 0.3919 0.2955 0.107 Uiso 1 1 calc R . .
H30C H 0.7467 0.4413 0.3649 0.107 Uiso 1 1 calc R . .
C31 C 0.9976(2) 0.44612(17) 0.33171(12) 0.0738(6) Uani 1 1 d . . .
H31A H 0.9764 0.4879 0.3696 0.111 Uiso 1 1 calc R . .
H31B H 1.0696 0.4674 0.3033 0.111 Uiso 1 1 calc R . .
H31C H 1.0200 0.3912 0.3542 0.111 Uiso 1 1 calc R . .
C32 C 0.3524(4) 0.5852(3) 0.2818(2) 0.1155(11) Uani 1 1 d . . .
H32A H 0.2782 0.5976 0.3120 0.173 Uiso 1 1 calc R . .
H32B H 0.3302 0.5423 0.2451 0.173 Uiso 1 1 calc R . .
H32C H 0.3806 0.6380 0.2578 0.173 Uiso 1 1 calc R . .
O1 O 0.82004(19) 0.59009(12) 0.36179(8) 0.0846(5) Uani 1 1 d . . .
O2 O 0.62115(12) 0.51367(9) 0.21200(7) 0.0610(3) Uani 1 1 d . . .
O3 O 1.0927(2) 0.53799(12) -0.04970(10) 0.0887(5) Uani 1 1 d . . .
H3 H 1.0832 0.5113 -0.0888 0.133 Uiso 1 1 calc R . .
O4 O 0.91017(14) 0.49217(11) 0.01338(7) 0.0673(4) Uani 1 1 d . . .
O5 O 1.03485(14) 0.61248(10) 0.21647(8) 0.0688(4) Uani 1 1 d . . .
O6 O 0.45110(17) 0.55302(12) 0.32614(9) 0.0821(4) Uani 1 1 d . . .
H6A H 0.5150 0.5432 0.3005 0.123 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C12 1.522(2) . ?
C1 C2 1.549(2) . ?
C1 C13 1.563(2) . ?
C1 C11 1.606(2) . ?
C2 O2 1.227(2) . ?
C2 C3 1.447(2) . ?
C3 C4 1.337(3) . ?
C3 C20 1.513(2) . ?
C4 O4 1.338(2) . ?
C4 C8 1.510(2) . ?
C6 O3 1.334(3) . ?
C6 O4 1.482(3) . ?
C6 C7 1.515(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.525(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C12 1.508(2) . ?
C8 C9 1.546(3) . ?
C9 C10 1.537(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C25 1.545(3) . ?
C10 C11 1.560(3) . ?
C10 H10 0.9800 . ?
C11 C30 1.533(3) . ?
C11 C31 1.547(3) . ?
C12 O5 1.204(2) . ?
C13 O1 1.209(2) . ?
C13 C14 1.492(3) . ?
C14 C19 1.396(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.507(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.307(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.464(4) . ?
C22 C24 1.501(4) . ?
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 C26 1.491(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.321(3) . ?
C26 H26 0.9300 . ?
C27 C29 1.497(4) . ?
C27 C28 1.499(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O6 1.386(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3 H3 0.8200 . ?
O6 H6A 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
C12 C1 C2 110.39(13) . . ?
C12 C1 C13 109.55(15) . . ?
C2 C1 C13 106.14(13) . . ?
C12 C1 C11 105.89(13) . . ?
C2 C1 C11 110.84(13) . . ?
C13 C1 C11 114.07(14) . . ?
O2 C2 C3 121.80(16) . . ?
O2 C2 C1 118.01(15) . . ?
C3 C2 C1 120.14(14) . . ?
C4 C3 C2 117.58(15) . . ?
C4 C3 C20 122.36(15) . . ?
C2 C3 C20 120.06(15) . . ?
C3 C4 O4 123.02(16) . . ?
C3 C4 C8 125.97(15) . . ?
O4 C4 C8 110.95(15) . . ?
O3 C6 O4 110.3(2) . . ?
O3 C6 C7 113.10(18) . . ?
O4 C6 C7 103.61(15) . . ?
O3 C6 H6 109.9 . . ?
O4 C6 H6 109.9 . . ?
C7 C6 H6 109.9 . . ?
C6 C7 C8 103.53(15) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
C12 C8 C4 106.12(13) . . ?
C12 C8 C7 116.40(15) . . ?
C4 C8 C7 101.22(14) . . ?
C12 C8 C9 108.05(14) . . ?
C4 C8 C9 113.51(14) . . ?
C7 C8 C9 111.46(15) . . ?
C10 C9 C8 116.30(15) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C25 112.77(16) . . ?
C9 C10 C11 112.27(15) . . ?
C25 C10 C11 117.79(16) . . ?
C9 C10 H10 104.1 . . ?
C25 C10 H10 104.1 . . ?
C11 C10 H10 104.1 . . ?
C30 C11 C31 108.48(17) . . ?
C30 C11 C10 110.17(16) . . ?
C31 C11 C10 107.03(16) . . ?
C30 C11 C1 111.38(16) . . ?
C31 C11 C1 109.23(16) . . ?
C10 C11 C1 110.43(13) . . ?
O5 C12 C8 124.35(17) . . ?
O5 C12 C1 124.12(16) . . ?
C8 C12 C1 111.50(14) . . ?
O1 C13 C14 119.26(18) . . ?
O1 C13 C1 120.79(18) . . ?
C14 C13 C1 119.93(15) . . ?
C19 C14 C15 118.5(2) . . ?
C19 C14 C13 124.68(18) . . ?
C15 C14 C13 116.84(19) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C3 111.17(15) . . ?
C21 C20 H20A 109.4 . . ?
C3 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C3 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 127.6(2) . . ?
C22 C21 H21 116.2 . . ?
C20 C21 H21 116.2 . . ?
C21 C22 C23 123.6(2) . . ?
C21 C22 C24 121.5(3) . . ?
C23 C22 C24 114.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C10 112.23(17) . . ?
C26 C25 H25A 109.2 . . ?
C10 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C10 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 128.14(19) . . ?
C27 C26 H26 115.9 . . ?
C25 C26 H26 115.9 . . ?
C26 C27 C29 123.4(2) . . ?
C26 C27 C28 121.6(2) . . ?
C29 C27 C28 115.0(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 O3 H3 109.5 . . ?
C4 O4 C6 110.07(15) . . ?
C32 O6 H6A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 O2 -162.16(15) . . . . ?
C13 C1 C2 O2 -43.5(2) . . . . ?
C11 C1 C2 O2 80.85(18) . . . . ?
C12 C1 C2 C3 15.1(2) . . . . ?
C13 C1 C2 C3 133.76(16) . . . . ?
C11 C1 C2 C3 -101.87(17) . . . . ?
O2 C2 C3 C4 -171.24(16) . . . . ?
C1 C2 C3 C4 11.6(2) . . . . ?
O2 C2 C3 C20 9.2(2) . . . . ?
C1 C2 C3 C20 -168.01(15) . . . . ?
C2 C3 C4 O4 -178.46(16) . . . . ?
C20 C3 C4 O4 1.1(3) . . . . ?
C2 C3 C4 C8 -1.6(2) . . . . ?
C20 C3 C4 C8 177.98(16) . . . . ?
O3 C6 C7 C8 149.79(19) . . . . ?
O4 C6 C7 C8 30.3(2) . . . . ?
C3 C4 C8 C12 -33.6(2) . . . . ?
O4 C4 C8 C12 143.61(15) . . . . ?
C3 C4 C8 C7 -155.51(17) . . . . ?
O4 C4 C8 C7 21.66(19) . . . . ?
C3 C4 C8 C9 85.0(2) . . . . ?
O4 C4 C8 C9 -97.87(17) . . . . ?
C6 C7 C8 C12 -145.54(17) . . . . ?
C6 C7 C8 C4 -31.05(19) . . . . ?
C6 C7 C8 C9 89.94(19) . . . . ?
C12 C8 C9 C10 50.0(2) . . . . ?
C4 C8 C9 C10 -67.4(2) . . . . ?
C7 C8 C9 C10 179.10(16) . . . . ?
C8 C9 C10 C25 91.22(19) . . . . ?
C8 C9 C10 C11 -44.7(2) . . . . ?
C9 C10 C11 C30 171.79(16) . . . . ?
C25 C10 C11 C30 38.3(2) . . . . ?
C9 C10 C11 C31 -70.46(19) . . . . ?
C25 C10 C11 C31 156.03(17) . . . . ?
C9 C10 C11 C1 48.3(2) . . . . ?
C25 C10 C11 C1 -85.17(19) . . . . ?
C12 C1 C11 C30 178.06(16) . . . . ?
C2 C1 C11 C30 -62.21(19) . . . . ?
C13 C1 C11 C30 57.5(2) . . . . ?
C12 C1 C11 C31 58.26(18) . . . . ?
C2 C1 C11 C31 177.98(16) . . . . ?
C13 C1 C11 C31 -62.3(2) . . . . ?
C12 C1 C11 C10 -59.19(18) . . . . ?
C2 C1 C11 C10 60.54(18) . . . . ?
C13 C1 C11 C10 -179.74(15) . . . . ?
C4 C8 C12 O5 -122.76(18) . . . . ?
C7 C8 C12 O5 -11.1(3) . . . . ?
C9 C8 C12 O5 115.17(19) . . . . ?
C4 C8 C12 C1 59.11(17) . . . . ?
C7 C8 C12 C1 170.80(15) . . . . ?
C9 C8 C12 C1 -62.95(17) . . . . ?
C2 C1 C12 O5 130.22(18) . . . . ?
C13 C1 C12 O5 13.7(2) . . . . ?
C11 C1 C12 O5 -109.76(19) . . . . ?
C2 C1 C12 C8 -51.65(18) . . . . ?
C13 C1 C12 C8 -168.19(14) . . . . ?
C11 C1 C12 C8 68.37(17) . . . . ?
C12 C1 C13 O1 -107.6(2) . . . . ?
C2 C1 C13 O1 133.2(2) . . . . ?
C11 C1 C13 O1 10.9(3) . . . . ?
C12 C1 C13 C14 73.9(2) . . . . ?
C2 C1 C13 C14 -45.3(2) . . . . ?
C11 C1 C13 C14 -167.60(16) . . . . ?
O1 C13 C14 C19 156.7(2) . . . . ?
C1 C13 C14 C19 -24.8(3) . . . . ?
O1 C13 C14 C15 -24.1(3) . . . . ?
C1 C13 C14 C15 154.38(19) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C13 C14 C15 C16 -180.0(2) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 C14 -1.2(4) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C13 C14 C19 C18 180.0(2) . . . . ?
C4 C3 C20 C21 -85.1(2) . . . . ?
C2 C3 C20 C21 94.5(2) . . . . ?
C3 C20 C21 C22 -125.0(2) . . . . ?
C20 C21 C22 C23 -3.0(4) . . . . ?
C20 C21 C22 C24 -176.0(2) . . . . ?
C9 C10 C25 C26 51.1(2) . . . . ?
C11 C10 C25 C26 -175.64(15) . . . . ?
C10 C25 C26 C27 -138.0(2) . . . . ?
C25 C26 C27 C29 0.8(4) . . . . ?
C25 C26 C27 C28 -177.7(2) . . . . ?
C3 C4 O4 C6 174.59(17) . . . . ?
C8 C4 O4 C6 -2.7(2) . . . . ?
O3 C6 O4 C4 -139.11(18) . . . . ?
C7 C6 O4 C4 -17.8(2) . . . . ?

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
O3 H3 O6 0.82 1.86 2.673(2) 175.1 2_664
O6 H6A O2 0.82 1.99 2.774(2) 159.8 .

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.034
