# 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. 
# 
#######################################################################

data_ThaixylomolinO
_database_code_depnum_ccdc_archive 'CCDC 1483637'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 O15, H0.5 O0.25'
_chemical_formula_sum            'C35 H40.50 O15.25'
_chemical_formula_weight         705.17
_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(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                   10.29210(10)
_cell_length_b                   12.37110(10)
_cell_length_c                   26.3067(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3349.49(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35082
_cell_measurement_theta_min      3.5440
_cell_measurement_theta_max      66.9030

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1490
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_T_max  0.7609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60282
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         66.97
_reflns_number_total             5976
_reflns_number_gt                5773
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0479P)²+0.5749P] 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   0.02(3)
_refine_ls_number_reflns         5976
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
O1W O 0.852(2) 0.828(2) 0.2695(9) 0.233(10) Uiso 0.25 1 d P . .
H1A H 0.8403 0.7828 0.2455 0.349 Uiso 0.25 1 d PR . .
H1B H 0.9181 0.8665 0.2632 0.349 Uiso 0.25 1 d PR . .
C1 C 0.50036(14) 0.04115(12) 0.06428(5) 0.0216(3) Uani 1 1 d . . .
C2 C 0.63809(14) 0.08327(12) 0.04928(5) 0.0204(3) Uani 1 1 d . . .
C3 C 0.71488(14) -0.02397(11) 0.04286(5) 0.0204(3) Uani 1 1 d . . .
H3 H 0.7295 -0.0364 0.0057 0.024 Uiso 1 1 calc R . .
C4 C 0.62320(14) -0.11213(12) 0.06260(5) 0.0216(3) Uani 1 1 d . . .
C5 C 0.60081(13) -0.08909(12) 0.12057(5) 0.0206(3) Uani 1 1 d . . .
H5 H 0.6844 -0.0621 0.1353 0.025 Uiso 1 1 calc R . .
C6 C 0.55832(15) -0.18824(12) 0.15115(6) 0.0243(3) Uani 1 1 d . . .
H6A H 0.5137 -0.1640 0.1825 0.029 Uiso 1 1 calc R . .
H6B H 0.4954 -0.2306 0.1308 0.029 Uiso 1 1 calc R . .
C7 C 0.67086(15) -0.25989(13) 0.16550(6) 0.0280(3) Uani 1 1 d . . .
C8 C 0.66462(14) 0.16811(12) 0.14241(5) 0.0213(3) Uani 1 1 d . . .
C9 C 0.54231(13) 0.09713(12) 0.15759(5) 0.0218(3) Uani 1 1 d . . .
C10 C 0.50064(13) 0.00662(11) 0.12114(5) 0.0206(3) Uani 1 1 d . . .
C11 C 0.55661(15) 0.06045(13) 0.21310(6) 0.0249(3) Uani 1 1 d . . .
H11A H 0.4721 0.0346 0.2263 0.030 Uiso 1 1 calc R . .
H11B H 0.6201 0.0006 0.2155 0.030 Uiso 1 1 calc R . .
C12 C 0.60352(15) 0.15718(14) 0.24416(5) 0.0266(3) Uani 1 1 d . . .
H12 H 0.5929 0.1391 0.2810 0.032 Uiso 1 1 calc R . .
C13 C 0.75035(14) 0.17633(12) 0.23396(5) 0.0239(3) Uani 1 1 d . . .
C14 C 0.77774(15) 0.14570(12) 0.17857(5) 0.0226(3) Uani 1 1 d . . .
C15 C 0.89191(16) 0.10424(14) 0.16627(6) 0.0306(3) Uani 1 1 d . . .
H15 H 0.9078 0.0843 0.1320 0.037 Uiso 1 1 calc R . .
C16 C 0.99525(17) 0.08813(17) 0.20430(7) 0.0387(4) Uani 1 1 d . . .
C17 C 0.82701(15) 0.09582(13) 0.26803(6) 0.0260(3) Uani 1 1 d . . .
H17 H 0.7904 0.0216 0.2634 0.031 Uiso 1 1 calc R . .
C18 C 0.79463(18) 0.29213(13) 0.24568(6) 0.0320(4) Uani 1 1 d . . .
H18A H 0.8898 0.2948 0.2465 0.048 Uiso 1 1 calc R . .
H18B H 0.7600 0.3144 0.2788 0.048 Uiso 1 1 calc R . .
H18C H 0.7624 0.3411 0.2192 0.048 Uiso 1 1 calc R . .
C19 C 0.36137(14) -0.02782(13) 0.13584(6) 0.0260(3) Uani 1 1 d . . .
H19A H 0.3588 -0.0467 0.1720 0.039 Uiso 1 1 calc R . .
H19B H 0.3356 -0.0907 0.1155 0.039 Uiso 1 1 calc R . .
H19C H 0.3013 0.0320 0.1293 0.039 Uiso 1 1 calc R . .
C20 C 0.82640(16) 0.12329(13) 0.32357(6) 0.0277(3) Uani 1 1 d . . .
C21 C 0.92421(18) 0.17121(17) 0.34956(6) 0.0385(4) Uani 1 1 d . . .
H21 H 1.0051 0.1919 0.3351 0.046 Uiso 1 1 calc R . .
C22 C 0.72488(18) 0.10706(14) 0.36018(6) 0.0312(3) Uani 1 1 d . . .
H22 H 0.6426 0.0748 0.3541 0.037 Uiso 1 1 calc R . .
C23 C 0.76783(19) 0.14582(15) 0.40442(6) 0.0357(4) Uani 1 1 d . . .
H23 H 0.7195 0.1456 0.4352 0.043 Uiso 1 1 calc R . .
C28 C 0.66584(16) -0.22541(13) 0.04859(6) 0.0272(3) Uani 1 1 d . . .
H28A H 0.6010 -0.2775 0.0606 0.041 Uiso 1 1 calc R . .
H28B H 0.7498 -0.2410 0.0646 0.041 Uiso 1 1 calc R . .
H28C H 0.6743 -0.2310 0.0116 0.041 Uiso 1 1 calc R . .
C29 C 0.49820(14) -0.06971(12) 0.03763(6) 0.0234(3) Uani 1 1 d . . .
H29A H 0.4208 -0.1131 0.0467 0.028 Uiso 1 1 calc R . .
H29B H 0.5058 -0.0637 0.0002 0.028 Uiso 1 1 calc R . .
C30 C 0.70061(14) 0.17060(11) 0.08403(5) 0.0208(3) Uani 1 1 d . . .
H30 H 0.7972 0.1652 0.0808 0.025 Uiso 1 1 calc R . .
C31 C 0.7360(2) -0.43765(16) 0.18531(9) 0.0494(5) Uani 1 1 d . . .
H31A H 0.8114 -0.4328 0.1627 0.074 Uiso 1 1 calc R . .
H31B H 0.7020 -0.5116 0.1849 0.074 Uiso 1 1 calc R . .
H31C H 0.7620 -0.4184 0.2200 0.074 Uiso 1 1 calc R . .
C32 C 0.50114(16) 0.26664(14) 0.18093(6) 0.0292(3) Uani 1 1 d . . .
C33 C 0.4216(2) 0.36719(15) 0.17429(7) 0.0402(4) Uani 1 1 d . . .
H33A H 0.4082 0.3808 0.1380 0.060 Uiso 1 1 calc R . .
H33B H 0.4674 0.4286 0.1895 0.060 Uiso 1 1 calc R . .
H33C H 0.3373 0.3579 0.1910 0.060 Uiso 1 1 calc R . .
C34 C 0.71506(16) 0.16653(13) -0.02880(6) 0.0270(3) Uani 1 1 d . . .
C35 C 0.66685(19) 0.21245(17) -0.07759(7) 0.0408(4) Uani 1 1 d . . .
H35A H 0.7360 0.2550 -0.0936 0.061 Uiso 1 1 calc R . .
H35B H 0.5917 0.2590 -0.0709 0.061 Uiso 1 1 calc R . .
H35C H 0.6411 0.1535 -0.1004 0.061 Uiso 1 1 calc R . .
C36 C 0.94014(15) -0.06825(13) 0.04206(6) 0.0269(3) Uani 1 1 d . . .
C37 C 1.06318(16) -0.05848(16) 0.07180(7) 0.0374(4) Uani 1 1 d . . .
H37A H 1.1313 -0.1017 0.0555 0.056 Uiso 1 1 calc R . .
H37B H 1.0488 -0.0848 0.1065 0.056 Uiso 1 1 calc R . .
H37C H 1.0902 0.0174 0.0729 0.056 Uiso 1 1 calc R . .
C38 C 0.7430(2) 0.35634(13) 0.07166(7) 0.0362(4) Uani 1 1 d . . .
C39 C 0.6872(3) 0.45768(16) 0.05004(8) 0.0573(6) Uani 1 1 d . . .
H39A H 0.7229 0.5202 0.0682 0.086 Uiso 1 1 calc R . .
H39B H 0.5925 0.4567 0.0538 0.086 Uiso 1 1 calc R . .
H39C H 0.7097 0.4628 0.0139 0.086 Uiso 1 1 calc R . .
O1 O 0.39788(10) 0.11134(9) 0.05216(4) 0.0264(2) Uani 1 1 d . . .
H1 H 0.4268 0.1642 0.0356 0.040 Uiso 1 1 calc R . .
O2 O 0.61447(10) 0.12841(8) -0.00079(4) 0.0233(2) Uani 1 1 d . . .
O3 O 0.82646(11) 0.16103(10) -0.01509(4) 0.0337(3) Uani 1 1 d . . .
O4 O 0.83900(9) -0.02368(8) 0.06790(4) 0.0214(2) Uani 1 1 d . . .
O5 O 0.93007(12) -0.10948(11) 0.00120(5) 0.0411(3) Uani 1 1 d . . .
O6 O 0.77852(13) -0.22792(11) 0.17508(6) 0.0491(4) Uani 1 1 d . . .
O7 O 0.63602(11) -0.36366(9) 0.16800(5) 0.0320(3) Uani 1 1 d . . .
O8 O 0.62200(11) 0.27564(8) 0.15570(4) 0.0257(2) Uani 1 1 d . . .
O9 O 0.44127(10) 0.17803(9) 0.15857(4) 0.0266(2) Uani 1 1 d . . .
O10 O 0.52345(11) 0.25045(10) 0.23326(4) 0.0307(3) Uani 1 1 d . . .
O11 O 1.10680(14) 0.07201(19) 0.19309(5) 0.0706(6) Uani 1 1 d . . .
O12 O 0.96349(10) 0.09503(11) 0.25374(4) 0.0332(3) Uani 1 1 d . . .
O13 O 0.89078(13) 0.18580(12) 0.39936(4) 0.0434(3) Uani 1 1 d . . .
O14 O 0.66023(11) 0.27238(9) 0.06340(4) 0.0272(2) Uani 1 1 d . . .
O15 O 0.84471(14) 0.34753(11) 0.09324(6) 0.0479(3) 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 O1 1.4029(18) . ?
C1 C29 1.540(2) . ?
C1 C10 1.5555(19) . ?
C1 C2 1.561(2) . ?
C2 O2 1.4511(17) . ?
C2 C3 1.553(2) . ?
C2 C30 1.555(2) . ?
C3 O4 1.4372(17) . ?
C3 C4 1.533(2) . ?
C4 C28 1.514(2) . ?
C4 C29 1.537(2) . ?
C4 C5 1.5685(19) . ?
C5 C6 1.531(2) . ?
C5 C10 1.5700(19) . ?
C6 C7 1.507(2) . ?
C7 O6 1.203(2) . ?
C7 O7 1.334(2) . ?
C8 O8 1.4436(17) . ?
C8 C14 1.529(2) . ?
C8 C30 1.5802(19) . ?
C8 C9 1.586(2) . ?
C9 O9 1.4435(17) . ?
C9 C10 1.535(2) . ?
C9 C11 1.536(2) . ?
C10 C19 1.5445(19) . ?
C11 C12 1.527(2) . ?
C12 O10 1.4466(19) . ?
C12 C13 1.553(2) . ?
C13 C14 1.532(2) . ?
C13 C18 1.535(2) . ?
C13 C17 1.555(2) . ?
C14 C15 1.322(2) . ?
C15 C16 1.474(2) . ?
C16 O11 1.202(2) . ?
C16 O12 1.344(2) . ?
C17 O12 1.4541(19) . ?
C17 C20 1.500(2) . ?
C20 C21 1.354(2) . ?
C20 C22 1.435(2) . ?
C21 O13 1.367(2) . ?
C22 C23 1.334(2) . ?
C23 O13 1.365(2) . ?
C30 O14 1.4327(17) . ?
C31 O7 1.450(2) . ?
C32 O9 1.388(2) . ?
C32 O10 1.4099(19) . ?
C32 O8 1.414(2) . ?
C32 C33 1.499(2) . ?
C34 O3 1.204(2) . ?
C34 O2 1.3554(19) . ?
C34 C35 1.489(2) . ?
C36 O5 1.194(2) . ?
C36 O4 1.3599(18) . ?
C36 C37 1.493(2) . ?
C38 O15 1.196(2) . ?
C38 O14 1.361(2) . ?
C38 C39 1.492(3) . ?

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
O1 C1 C29 115.90(12) . . ?
O1 C1 C10 112.95(11) . . ?
C29 C1 C10 101.14(11) . . ?
O1 C1 C2 114.75(12) . . ?
C29 C1 C2 101.26(11) . . ?
C10 C1 C2 109.46(11) . . ?
O2 C2 C3 108.38(11) . . ?
O2 C2 C30 109.61(11) . . ?
C3 C2 C30 116.54(11) . . ?
O2 C2 C1 101.88(10) . . ?
C3 C2 C1 101.80(11) . . ?
C30 C2 C1 117.34(12) . . ?
O4 C3 C4 113.18(11) . . ?
O4 C3 C2 113.60(11) . . ?
C4 C3 C2 104.93(11) . . ?
C28 C4 C3 113.44(12) . . ?
C28 C4 C29 117.04(13) . . ?
C3 C4 C29 97.33(11) . . ?
C28 C4 C5 116.58(12) . . ?
C3 C4 C5 106.88(11) . . ?
C29 C4 C5 103.33(11) . . ?
C6 C5 C4 114.04(12) . . ?
C6 C5 C10 114.31(12) . . ?
C4 C5 C10 104.05(11) . . ?
C7 C6 C5 112.54(12) . . ?
O6 C7 O7 123.59(15) . . ?
O6 C7 C6 124.55(15) . . ?
O7 C7 C6 111.83(13) . . ?
O8 C8 C14 104.35(11) . . ?
O8 C8 C30 106.77(11) . . ?
C14 C8 C30 115.45(12) . . ?
O8 C8 C9 102.01(11) . . ?
C14 C8 C9 110.33(11) . . ?
C30 C8 C9 116.20(12) . . ?
O9 C9 C10 108.39(11) . . ?
O9 C9 C11 104.88(11) . . ?
C10 C9 C11 113.90(12) . . ?
O9 C9 C8 101.09(11) . . ?
C10 C9 C8 117.92(11) . . ?
C11 C9 C8 109.07(11) . . ?
C9 C10 C19 107.69(11) . . ?
C9 C10 C1 113.63(12) . . ?
C19 C10 C1 108.35(11) . . ?
C9 C10 C5 111.87(11) . . ?
C19 C10 C5 113.82(12) . . ?
C1 C10 C5 101.49(11) . . ?
C12 C11 C9 107.90(12) . . ?
O10 C12 C11 109.81(12) . . ?
O10 C12 C13 113.48(13) . . ?
C11 C12 C13 109.55(12) . . ?
C14 C13 C18 111.56(13) . . ?
C14 C13 C12 107.80(12) . . ?
C18 C13 C12 113.37(13) . . ?
C14 C13 C17 107.25(12) . . ?
C18 C13 C17 109.35(12) . . ?
C12 C13 C17 107.24(12) . . ?
C15 C14 C8 126.51(13) . . ?
C15 C14 C13 119.48(13) . . ?
C8 C14 C13 114.01(12) . . ?
C14 C15 C16 121.86(14) . . ?
O11 C16 O12 118.72(15) . . ?
O11 C16 C15 123.04(16) . . ?
O12 C16 C15 118.22(14) . . ?
O12 C17 C20 104.91(12) . . ?
O12 C17 C13 110.21(13) . . ?
C20 C17 C13 114.47(13) . . ?
C21 C20 C22 105.30(14) . . ?
C21 C20 C17 126.02(15) . . ?
C22 C20 C17 128.68(15) . . ?
C20 C21 O13 110.78(16) . . ?
C23 C22 C20 107.09(16) . . ?
C22 C23 O13 110.63(15) . . ?
C4 C29 C1 95.59(11) . . ?
O14 C30 C2 105.54(11) . . ?
O14 C30 C8 108.50(11) . . ?
C2 C30 C8 117.45(12) . . ?
O9 C32 O10 111.96(14) . . ?
O9 C32 O8 104.69(12) . . ?
O10 C32 O8 109.04(12) . . ?
O9 C32 C33 111.31(13) . . ?
O10 C32 C33 108.70(13) . . ?
O8 C32 C33 111.10(15) . . ?
O3 C34 O2 123.01(14) . . ?
O3 C34 C35 126.68(15) . . ?
O2 C34 C35 110.30(14) . . ?
O5 C36 O4 123.81(14) . . ?
O5 C36 C37 125.42(14) . . ?
O4 C36 C37 110.77(13) . . ?
O15 C38 O14 123.66(16) . . ?
O15 C38 C39 126.48(19) . . ?
O14 C38 C39 109.85(18) . . ?
C34 O2 C2 119.96(11) . . ?
C36 O4 C3 116.77(11) . . ?
C7 O7 C31 115.60(13) . . ?
C32 O8 C8 107.96(11) . . ?
C32 O9 C9 103.61(11) . . ?
C32 O10 C12 113.55(11) . . ?
C16 O12 C17 119.06(12) . . ?
C23 O13 C21 106.20(14) . . ?
C38 O14 C30 115.38(12) . . ?

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
O1 C1 C2 O2 -42.37(15) . . . . ?
C29 C1 C2 O2 83.23(12) . . . . ?
C10 C1 C2 O2 -170.56(11) . . . . ?
O1 C1 C2 C3 -154.27(11) . . . . ?
C29 C1 C2 C3 -28.67(13) . . . . ?
C10 C1 C2 C3 77.54(13) . . . . ?
O1 C1 C2 C30 77.29(15) . . . . ?
C29 C1 C2 C30 -157.11(12) . . . . ?
C10 C1 C2 C30 -50.90(16) . . . . ?
O2 C2 C3 O4 120.21(12) . . . . ?
C30 C2 C3 O4 -3.92(17) . . . . ?
C1 C2 C3 O4 -132.87(11) . . . . ?
O2 C2 C3 C4 -115.65(12) . . . . ?
C30 C2 C3 C4 120.21(13) . . . . ?
C1 C2 C3 C4 -8.74(13) . . . . ?
O4 C3 C4 C28 -69.13(15) . . . . ?
C2 C3 C4 C28 166.47(12) . . . . ?
O4 C3 C4 C29 167.13(11) . . . . ?
C2 C3 C4 C29 42.73(13) . . . . ?
O4 C3 C4 C5 60.75(14) . . . . ?
C2 C3 C4 C5 -63.65(13) . . . . ?
C28 C4 C5 C6 -29.16(17) . . . . ?
C3 C4 C5 C6 -157.23(12) . . . . ?
C29 C4 C5 C6 100.71(14) . . . . ?
C28 C4 C5 C10 -154.35(12) . . . . ?
C3 C4 C5 C10 77.58(13) . . . . ?
C29 C4 C5 C10 -24.48(14) . . . . ?
C4 C5 C6 C7 80.96(16) . . . . ?
C10 C5 C6 C7 -159.49(12) . . . . ?
C5 C6 C7 O6 33.6(2) . . . . ?
C5 C6 C7 O7 -148.50(13) . . . . ?
O8 C8 C9 O9 19.97(12) . . . . ?
C14 C8 C9 O9 130.40(12) . . . . ?
C30 C8 C9 O9 -95.72(13) . . . . ?
O8 C8 C9 C10 137.86(12) . . . . ?
C14 C8 C9 C10 -111.71(14) . . . . ?
C30 C8 C9 C10 22.17(17) . . . . ?
O8 C8 C9 C11 -90.19(13) . . . . ?
C14 C8 C9 C11 20.24(15) . . . . ?
C30 C8 C9 C11 154.12(12) . . . . ?
O9 C9 C10 C19 -50.28(14) . . . . ?
C11 C9 C10 C19 66.04(14) . . . . ?
C8 C9 C10 C19 -164.21(12) . . . . ?
O9 C9 C10 C1 69.73(14) . . . . ?
C11 C9 C10 C1 -173.94(11) . . . . ?
C8 C9 C10 C1 -44.20(16) . . . . ?
O9 C9 C10 C5 -176.07(11) . . . . ?
C11 C9 C10 C5 -59.74(15) . . . . ?
C8 C9 C10 C5 70.00(15) . . . . ?
O1 C1 C10 C9 -72.35(15) . . . . ?
C29 C1 C10 C9 163.12(11) . . . . ?
C2 C1 C10 C9 56.82(15) . . . . ?
O1 C1 C10 C19 47.29(16) . . . . ?
C29 C1 C10 C19 -77.24(13) . . . . ?
C2 C1 C10 C19 176.47(12) . . . . ?
O1 C1 C10 C5 167.40(12) . . . . ?
C29 C1 C10 C5 42.87(13) . . . . ?
C2 C1 C10 C5 -63.43(14) . . . . ?
C6 C5 C10 C9 102.47(14) . . . . ?
C4 C5 C10 C9 -132.52(12) . . . . ?
C6 C5 C10 C19 -19.89(17) . . . . ?
C4 C5 C10 C19 105.13(13) . . . . ?
C6 C5 C10 C1 -136.05(12) . . . . ?
C4 C5 C10 C1 -11.03(13) . . . . ?
O9 C9 C11 C12 -63.94(14) . . . . ?
C10 C9 C11 C12 177.71(12) . . . . ?
C8 C9 C11 C12 43.67(14) . . . . ?
C9 C11 C12 O10 49.39(15) . . . . ?
C9 C11 C12 C13 -75.87(14) . . . . ?
O10 C12 C13 C14 -89.47(14) . . . . ?
C11 C12 C13 C14 33.65(16) . . . . ?
O10 C12 C13 C18 34.54(17) . . . . ?
C11 C12 C13 C18 157.65(13) . . . . ?
O10 C12 C13 C17 155.34(11) . . . . ?
C11 C12 C13 C17 -81.55(14) . . . . ?
O8 C8 C14 C15 -133.83(16) . . . . ?
C30 C8 C14 C15 -17.0(2) . . . . ?
C9 C8 C14 C15 117.28(17) . . . . ?
O8 C8 C14 C13 45.98(16) . . . . ?
C30 C8 C14 C13 162.83(12) . . . . ?
C9 C8 C14 C13 -62.92(15) . . . . ?
C18 C13 C14 C15 87.63(18) . . . . ?
C12 C13 C14 C15 -147.28(15) . . . . ?
C17 C13 C14 C15 -32.1(2) . . . . ?
C18 C13 C14 C8 -92.19(15) . . . . ?
C12 C13 C14 C8 32.90(17) . . . . ?
C17 C13 C14 C8 148.09(13) . . . . ?
C8 C14 C15 C16 178.74(16) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 O11 -164.3(2) . . . . ?
C14 C15 C16 O12 13.7(3) . . . . ?
C14 C13 C17 O12 53.92(16) . . . . ?
C18 C13 C17 O12 -67.20(16) . . . . ?
C12 C13 C17 O12 169.49(12) . . . . ?
C14 C13 C17 C20 171.88(13) . . . . ?
C18 C13 C17 C20 50.75(18) . . . . ?
C12 C13 C17 C20 -72.56(17) . . . . ?
O12 C17 C20 C21 19.6(2) . . . . ?
C13 C17 C20 C21 -101.3(2) . . . . ?
O12 C17 C20 C22 -161.41(16) . . . . ?
C13 C17 C20 C22 77.7(2) . . . . ?
C22 C20 C21 O13 0.0(2) . . . . ?
C17 C20 C21 O13 179.15(15) . . . . ?
C21 C20 C22 C23 0.2(2) . . . . ?
C17 C20 C22 C23 -178.93(16) . . . . ?
C20 C22 C23 O13 -0.3(2) . . . . ?
C28 C4 C29 C1 179.42(13) . . . . ?
C3 C4 C29 C1 -59.52(12) . . . . ?
C5 C4 C29 C1 49.83(12) . . . . ?
O1 C1 C29 C4 -179.97(12) . . . . ?
C10 C1 C29 C4 -57.47(12) . . . . ?
C2 C1 C29 C4 55.20(12) . . . . ?
O2 C2 C30 O14 25.29(14) . . . . ?
C3 C2 C30 O14 148.80(12) . . . . ?
C1 C2 C30 O14 -90.18(14) . . . . ?
O2 C2 C30 C8 146.33(11) . . . . ?
C3 C2 C30 C8 -90.16(15) . . . . ?
C1 C2 C30 C8 30.86(18) . . . . ?
O8 C8 C30 O14 -8.59(15) . . . . ?
C14 C8 C30 O14 -124.06(13) . . . . ?
C9 C8 C30 O14 104.40(13) . . . . ?
O8 C8 C30 C2 -128.07(13) . . . . ?
C14 C8 C30 C2 116.45(14) . . . . ?
C9 C8 C30 C2 -15.08(18) . . . . ?
O3 C34 O2 C2 3.2(2) . . . . ?
C35 C34 O2 C2 -177.80(13) . . . . ?
C3 C2 O2 C34 -67.99(16) . . . . ?
C30 C2 O2 C34 60.18(16) . . . . ?
C1 C2 O2 C34 -174.85(12) . . . . ?
O5 C36 O4 C3 -2.3(2) . . . . ?
C37 C36 O4 C3 177.87(13) . . . . ?
C4 C3 O4 C36 102.29(14) . . . . ?
C2 C3 O4 C36 -138.17(13) . . . . ?
O6 C7 O7 C31 2.4(3) . . . . ?
C6 C7 O7 C31 -175.54(15) . . . . ?
O9 C32 O8 C8 -32.80(14) . . . . ?
O10 C32 O8 C8 87.16(14) . . . . ?
C33 C32 O8 C8 -153.06(13) . . . . ?
C14 C8 O8 C32 -108.15(12) . . . . ?
C30 C8 O8 C32 129.14(12) . . . . ?
C9 C8 O8 C32 6.75(13) . . . . ?
O10 C32 O9 C9 -71.48(14) . . . . ?
O8 C32 O9 C9 46.51(14) . . . . ?
C33 C32 O9 C9 166.63(14) . . . . ?
C10 C9 O9 C32 -164.85(12) . . . . ?
C11 C9 O9 C32 73.13(14) . . . . ?
C8 C9 O9 C32 -40.24(13) . . . . ?
O9 C32 O10 C12 58.65(17) . . . . ?
O8 C32 O10 C12 -56.72(17) . . . . ?
C33 C32 O10 C12 -177.98(14) . . . . ?
C11 C12 O10 C32 -46.11(17) . . . . ?
C13 C12 O10 C32 76.86(16) . . . . ?
O11 C16 O12 C17 -169.5(2) . . . . ?
C15 C16 O12 C17 12.4(3) . . . . ?
C20 C17 O12 C16 -170.50(15) . . . . ?
C13 C17 O12 C16 -46.8(2) . . . . ?
C22 C23 O13 C21 0.3(2) . . . . ?
C20 C21 O13 C23 -0.2(2) . . . . ?
O15 C38 O14 C30 2.0(2) . . . . ?
C39 C38 O14 C30 -177.88(14) . . . . ?
C2 C30 O14 C38 -152.00(12) . . . . ?
C8 C30 O14 C38 81.30(15) . . . . ?

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
O1 H1 O3 0.84 2.46 3.0694(16) 130.6 4_455
O1 H1 O2 0.84 2.20 2.6370(15) 112.3 .
O1W H1A O6 0.85 1.96 2.69(2) 142.1 1_565

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_ThaixylomolinQ
_database_code_depnum_ccdc_archive 'CCDC 1483638'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H34 O10, C H4 O'
_chemical_formula_sum            'C30 H38 O11'
_chemical_formula_weight         574.60
_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   P2(1)

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

_cell_length_a                   12.4747(3)
_cell_length_b                   8.98390(10)
_cell_length_c                   13.2402(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.131(2)
_cell_angle_gamma                90.00
_cell_volume                     1418.02(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10284
_cell_measurement_theta_min      3.4750
_cell_measurement_theta_max      68.1030

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5058
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24455
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         68.67
_reflns_number_total             5201
_reflns_number_gt                4680
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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)+(0.1281P)²+0.4047P] 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   0.02(3)
_refine_ls_number_reflns         5201
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.118
_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
O11 O 0.3099(4) 0.5021(5) 0.7834(4) 0.0951(12) Uani 1 1 d . . .
H11 H 0.3779 0.5230 0.8109 0.143 Uiso 1 1 calc R . .
C33 C 0.2563(4) 0.6210(4) 0.7262(4) 0.0625(11) Uani 1 1 d . . .
H33A H 0.2263 0.6851 0.7713 0.094 Uiso 1 1 calc R . .
H33B H 0.1946 0.5855 0.6664 0.094 Uiso 1 1 calc R . .
H33C H 0.3094 0.6777 0.6996 0.094 Uiso 1 1 calc R . .
C1 C 0.3811(3) 0.1692(4) 0.6069(3) 0.0441(7) Uani 1 1 d . . .
C2 C 0.3303(3) 0.0544(3) 0.6657(3) 0.0408(7) Uani 1 1 d . . .
C3 C 0.2014(3) 0.0473(4) 0.6216(3) 0.0424(7) Uani 1 1 d . . .
C4 C 0.1347(3) 0.1873(4) 0.5722(3) 0.0450(8) Uani 1 1 d . . .
C5 C 0.1996(3) 0.2817(4) 0.5105(3) 0.0438(7) Uani 1 1 d . . .
H5 H 0.1598 0.3792 0.4926 0.053 Uiso 1 1 calc R . .
C6 C 0.2026(3) 0.2084(4) 0.4061(3) 0.0485(8) Uani 1 1 d . . .
H6 H 0.2681 0.2497 0.3864 0.058 Uiso 1 1 calc R . .
C7 C 0.0976(4) 0.2299(5) 0.3127(3) 0.0551(9) Uani 1 1 d . . .
C8 C 0.4838(3) 0.0998(4) 0.8399(3) 0.0428(7) Uani 1 1 d . . .
C9 C 0.5416(3) 0.2280(4) 0.8468(3) 0.0477(8) Uani 1 1 d . . .
H9 H 0.5009 0.3152 0.8181 0.057 Uiso 1 1 calc R . .
C10 C 0.3211(3) 0.3148(4) 0.5804(3) 0.0465(8) Uani 1 1 d . . .
H10 H 0.3154 0.3583 0.6482 0.056 Uiso 1 1 calc R . .
C11 C 0.6645(4) 0.2425(4) 0.8960(3) 0.0529(9) Uani 1 1 d . . .
H11A H 0.6797 0.3342 0.9394 0.063 Uiso 1 1 calc R . .
H11B H 0.7013 0.2531 0.8396 0.063 Uiso 1 1 calc R . .
C12 C 0.7156(3) 0.1101(4) 0.9654(3) 0.0499(8) Uani 1 1 d . . .
H12A H 0.6986 0.1183 1.0336 0.060 Uiso 1 1 calc R . .
H12B H 0.7982 0.1128 0.9803 0.060 Uiso 1 1 calc R . .
C13 C 0.6713(3) -0.0394(4) 0.9135(3) 0.0439(8) Uani 1 1 d . . .
C14 C 0.5433(3) -0.0390(4) 0.8828(3) 0.0427(8) Uani 1 1 d . . .
C15 C 0.4911(3) -0.1672(4) 0.8894(3) 0.0483(7) Uani 1 1 d U . .
H15 H 0.4121 -0.1667 0.8769 0.058 Uiso 1 1 calc R . .
C16 C 0.5515(3) -0.3076(4) 0.9150(3) 0.0522(6) Uani 1 1 d U . .
C17 C 0.7141(3) -0.1636(4) 0.9953(3) 0.0513(7) Uani 1 1 d U . .
H17 H 0.6934 -0.1376 1.0606 0.062 Uiso 1 1 calc R . .
C18 C 0.7071(4) -0.0652(5) 0.8126(3) 0.0532(9) Uani 1 1 d . . .
H18A H 0.6797 -0.1625 0.7823 0.080 Uiso 1 1 calc R . .
H18B H 0.7891 -0.0626 0.8306 0.080 Uiso 1 1 calc R . .
H18C H 0.6751 0.0131 0.7610 0.080 Uiso 1 1 calc R . .
C19 C 0.3852(4) 0.4271(5) 0.5329(4) 0.0614(10) Uani 1 1 d . . .
H19A H 0.4544 0.4565 0.5868 0.092 Uiso 1 1 calc R . .
H19B H 0.3384 0.5151 0.5086 0.092 Uiso 1 1 calc R . .
H19C H 0.4039 0.3814 0.4731 0.092 Uiso 1 1 calc R . .
C20 C 0.8382(4) -0.1918(5) 1.0258(3) 0.0586(10) Uani 1 1 d . . .
C21 C 0.9231(4) -0.1087(7) 1.0984(3) 0.0716(12) Uani 1 1 d . . .
H21 H 0.9138 -0.0239 1.1379 0.086 Uiso 1 1 calc R . .
C22 C 0.8897(4) -0.3039(6) 0.9869(4) 0.0698(12) Uani 1 1 d . . .
H22 H 0.8527 -0.3765 0.9364 0.084 Uiso 1 1 calc R . .
C23 C 1.0206(5) -0.1763(8) 1.0995(4) 0.0810(15) Uani 1 1 d . . .
H23 H 1.0924 -0.1447 1.1420 0.097 Uiso 1 1 calc R . .
C27 C 0.2650(4) -0.0283(5) 0.3617(4) 0.0634(11) Uani 1 1 d . . .
C28 C 0.0194(3) 0.1402(5) 0.5016(4) 0.0569(9) Uani 1 1 d . . .
H28A H -0.0230 0.0937 0.5448 0.085 Uiso 1 1 calc R . .
H28B H 0.0285 0.0687 0.4487 0.085 Uiso 1 1 calc R . .
H28C H -0.0213 0.2278 0.4658 0.085 Uiso 1 1 calc R . .
C29 C 0.1128(3) 0.2793(4) 0.6617(3) 0.0517(9) Uani 1 1 d . . .
H29A H 0.0563 0.3556 0.6316 0.077 Uiso 1 1 calc R . .
H29B H 0.1826 0.3272 0.7027 0.077 Uiso 1 1 calc R . .
H29C H 0.0855 0.2138 0.7080 0.077 Uiso 1 1 calc R . .
C30 C 0.3607(3) 0.0980(4) 0.7857(3) 0.0425(7) Uani 1 1 d . . .
H30A H 0.3296 0.1979 0.7917 0.051 Uiso 1 1 calc R . .
H30B H 0.3246 0.0264 0.8222 0.051 Uiso 1 1 calc R . .
C31 C -0.0153(4) 0.4090(6) 0.2013(3) 0.0689(12) Uani 1 1 d . . .
H31A H -0.0015 0.3638 0.1389 0.103 Uiso 1 1 calc R . .
H31B H -0.0214 0.5172 0.1922 0.103 Uiso 1 1 calc R . .
H31C H -0.0853 0.3696 0.2101 0.103 Uiso 1 1 calc R . .
C32 C 0.2702(5) -0.1876(6) 0.3896(4) 0.0711(13) Uani 1 1 d . . .
H32A H 0.1994 -0.2358 0.3513 0.107 Uiso 1 1 calc R . .
H32B H 0.2824 -0.1981 0.4659 0.107 Uiso 1 1 calc R . .
H32C H 0.3322 -0.2347 0.3702 0.107 Uiso 1 1 calc R . .
O1 O 0.4661(2) 0.1360(3) 0.5848(2) 0.0549(6) Uani 1 1 d . . .
O2 O 0.3739(2) -0.0870(3) 0.6551(2) 0.0487(6) Uani 1 1 d . . .
H2 H 0.4376 -0.0776 0.6463 0.073 Uiso 1 1 calc R . .
O3 O 0.1554(2) -0.0651(3) 0.6317(2) 0.0543(6) Uani 1 1 d . . .
O4 O 0.2217(2) 0.0525(3) 0.4275(2) 0.0525(6) Uani 1 1 d . . .
O5 O 0.2948(4) 0.0294(4) 0.2923(3) 0.0927(14) Uani 1 1 d . . .
O6 O 0.0479(3) 0.1323(4) 0.2598(3) 0.0828(10) Uani 1 1 d . . .
O7 O 0.0774(2) 0.3738(3) 0.2947(2) 0.0547(7) Uani 1 1 d . . .
O8 O 0.5057(3) -0.4285(3) 0.8951(3) 0.0642(7) Uani 1 1 d U . .
O9 O 0.6633(2) -0.3054(3) 0.9565(2) 0.0545(5) Uani 1 1 d U . .
O10 O 1.0036(3) -0.2940(5) 1.0329(3) 0.0855(12) 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
O11 C33 1.365(6) . ?
C1 O1 1.218(4) . ?
C1 C10 1.496(5) . ?
C1 C2 1.537(5) . ?
C2 O2 1.405(4) . ?
C2 C3 1.542(5) . ?
C2 C30 1.570(5) . ?
C3 O3 1.188(4) . ?
C3 C4 1.544(5) . ?
C4 C28 1.526(6) . ?
C4 C29 1.533(5) . ?
C4 C5 1.560(4) . ?
C5 C6 1.542(5) . ?
C5 C10 1.554(5) . ?
C6 O4 1.435(4) . ?
C6 C7 1.526(6) . ?
C7 O6 1.178(6) . ?
C7 O7 1.325(5) . ?
C8 C9 1.348(5) . ?
C8 C14 1.476(5) . ?
C8 C30 1.492(5) . ?
C9 C11 1.484(6) . ?
C10 C19 1.533(5) . ?
C11 C12 1.523(5) . ?
C12 C13 1.536(5) . ?
C13 C14 1.527(5) . ?
C13 C17 1.536(5) . ?
C13 C18 1.546(5) . ?
C14 C15 1.338(5) . ?
C15 C16 1.457(5) . ?
C16 O8 1.219(5) . ?
C16 O9 1.340(5) . ?
C17 O9 1.448(5) . ?
C17 C20 1.502(6) . ?
C20 C22 1.374(7) . ?
C20 C21 1.416(7) . ?
C21 C23 1.356(8) . ?
C22 O10 1.374(7) . ?
C23 O10 1.353(8) . ?
C27 O5 1.206(6) . ?
C27 O4 1.361(5) . ?
C27 C32 1.474(7) . ?
C31 O7 1.457(5) . ?

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
O1 C1 C10 124.7(3) . . ?
O1 C1 C2 118.4(3) . . ?
C10 C1 C2 116.9(3) . . ?
O2 C2 C1 109.0(3) . . ?
O2 C2 C3 108.4(3) . . ?
C1 C2 C3 112.1(3) . . ?
O2 C2 C30 110.0(3) . . ?
C1 C2 C30 109.4(3) . . ?
C3 C2 C30 107.9(3) . . ?
O3 C3 C2 118.5(3) . . ?
O3 C3 C4 121.5(3) . . ?
C2 C3 C4 119.9(3) . . ?
C28 C4 C29 105.9(3) . . ?
C28 C4 C3 109.1(3) . . ?
C29 C4 C3 107.9(3) . . ?
C28 C4 C5 111.8(3) . . ?
C29 C4 C5 110.5(3) . . ?
C3 C4 C5 111.5(3) . . ?
C6 C5 C10 109.8(3) . . ?
C6 C5 C4 113.0(3) . . ?
C10 C5 C4 110.9(3) . . ?
O4 C6 C7 109.7(3) . . ?
O4 C6 C5 106.7(3) . . ?
C7 C6 C5 115.5(3) . . ?
O6 C7 O7 125.4(4) . . ?
O6 C7 C6 124.3(4) . . ?
O7 C7 C6 110.0(4) . . ?
C9 C8 C14 119.9(3) . . ?
C9 C8 C30 119.7(3) . . ?
C14 C8 C30 120.4(3) . . ?
C8 C9 C11 124.6(3) . . ?
C1 C10 C19 112.7(3) . . ?
C1 C10 C5 107.8(3) . . ?
C19 C10 C5 114.6(3) . . ?
C9 C11 C12 113.0(3) . . ?
C11 C12 C13 112.5(3) . . ?
C14 C13 C12 109.1(3) . . ?
C14 C13 C17 108.0(3) . . ?
C12 C13 C17 108.4(3) . . ?
C14 C13 C18 108.4(3) . . ?
C12 C13 C18 111.1(3) . . ?
C17 C13 C18 111.8(3) . . ?
C15 C14 C8 123.6(3) . . ?
C15 C14 C13 118.1(3) . . ?
C8 C14 C13 118.2(3) . . ?
C14 C15 C16 122.2(4) . . ?
O8 C16 O9 117.8(4) . . ?
O8 C16 C15 122.9(4) . . ?
O9 C16 C15 119.1(3) . . ?
O9 C17 C20 104.8(3) . . ?
O9 C17 C13 111.3(3) . . ?
C20 C17 C13 115.4(3) . . ?
C22 C20 C21 107.6(4) . . ?
C22 C20 C17 125.6(5) . . ?
C21 C20 C17 126.8(4) . . ?
C23 C21 C20 105.1(6) . . ?
O10 C22 C20 108.8(5) . . ?
O10 C23 C21 112.0(5) . . ?
O5 C27 O4 121.9(4) . . ?
O5 C27 C32 127.4(4) . . ?
O4 C27 C32 110.7(4) . . ?
C8 C30 C2 113.4(3) . . ?
C27 O4 C6 117.9(3) . . ?
C7 O7 C31 115.2(4) . . ?
C16 O9 C17 116.9(3) . . ?
C23 O10 C22 106.4(4) . . ?

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
O1 C1 C2 O2 -17.9(5) . . . . ?
C10 C1 C2 O2 161.8(3) . . . . ?
O1 C1 C2 C3 -138.0(3) . . . . ?
C10 C1 C2 C3 41.8(4) . . . . ?
O1 C1 C2 C30 102.4(4) . . . . ?
C10 C1 C2 C30 -77.9(4) . . . . ?
O2 C2 C3 O3 33.7(4) . . . . ?
C1 C2 C3 O3 154.1(3) . . . . ?
C30 C2 C3 O3 -85.4(4) . . . . ?
O2 C2 C3 C4 -150.1(3) . . . . ?
C1 C2 C3 C4 -29.7(4) . . . . ?
C30 C2 C3 C4 90.8(3) . . . . ?
O3 C3 C4 C28 -23.9(5) . . . . ?
C2 C3 C4 C28 160.0(3) . . . . ?
O3 C3 C4 C29 90.6(4) . . . . ?
C2 C3 C4 C29 -85.5(4) . . . . ?
O3 C3 C4 C5 -147.8(3) . . . . ?
C2 C3 C4 C5 36.1(4) . . . . ?
C28 C4 C5 C6 -50.3(4) . . . . ?
C29 C4 C5 C6 -167.9(3) . . . . ?
C3 C4 C5 C6 72.0(4) . . . . ?
C28 C4 C5 C10 -174.1(3) . . . . ?
C29 C4 C5 C10 68.3(4) . . . . ?
C3 C4 C5 C10 -51.8(4) . . . . ?
C10 C5 C6 O4 83.3(3) . . . . ?
C4 C5 C6 O4 -41.1(4) . . . . ?
C10 C5 C6 C7 -154.5(3) . . . . ?
C4 C5 C6 C7 81.1(4) . . . . ?
O4 C6 C7 O6 -7.6(5) . . . . ?
C5 C6 C7 O6 -128.2(4) . . . . ?
O4 C6 C7 O7 178.0(3) . . . . ?
C5 C6 C7 O7 57.4(4) . . . . ?
C14 C8 C9 C11 -0.3(5) . . . . ?
C30 C8 C9 C11 -178.2(3) . . . . ?
O1 C1 C10 C19 -6.6(6) . . . . ?
C2 C1 C10 C19 173.7(3) . . . . ?
O1 C1 C10 C5 120.9(4) . . . . ?
C2 C1 C10 C5 -58.8(4) . . . . ?
C6 C5 C10 C1 -62.8(4) . . . . ?
C4 C5 C10 C1 62.8(4) . . . . ?
C6 C5 C10 C19 63.6(4) . . . . ?
C4 C5 C10 C19 -170.8(3) . . . . ?
C8 C9 C11 C12 -16.1(5) . . . . ?
C9 C11 C12 C13 44.0(4) . . . . ?
C11 C12 C13 C14 -54.5(4) . . . . ?
C11 C12 C13 C17 -171.8(3) . . . . ?
C11 C12 C13 C18 65.0(4) . . . . ?
C9 C8 C14 C15 172.6(4) . . . . ?
C30 C8 C14 C15 -9.5(5) . . . . ?
C9 C8 C14 C13 -12.2(5) . . . . ?
C30 C8 C14 C13 165.6(3) . . . . ?
C12 C13 C14 C15 -145.6(3) . . . . ?
C17 C13 C14 C15 -28.0(4) . . . . ?
C18 C13 C14 C15 93.3(4) . . . . ?
C12 C13 C14 C8 39.0(4) . . . . ?
C17 C13 C14 C8 156.6(3) . . . . ?
C18 C13 C14 C8 -82.1(4) . . . . ?
C8 C14 C15 C16 169.3(3) . . . . ?
C13 C14 C15 C16 -5.8(5) . . . . ?
C14 C15 C16 O8 -160.3(4) . . . . ?
C14 C15 C16 O9 15.5(6) . . . . ?
C14 C13 C17 O9 54.2(4) . . . . ?
C12 C13 C17 O9 172.3(3) . . . . ?
C18 C13 C17 O9 -65.0(4) . . . . ?
C14 C13 C17 C20 173.5(3) . . . . ?
C12 C13 C17 C20 -68.5(4) . . . . ?
C18 C13 C17 C20 54.3(5) . . . . ?
O9 C17 C20 C22 23.2(5) . . . . ?
C13 C17 C20 C22 -99.6(5) . . . . ?
O9 C17 C20 C21 -157.2(4) . . . . ?
C13 C17 C20 C21 80.0(5) . . . . ?
C22 C20 C21 C23 -0.4(5) . . . . ?
C17 C20 C21 C23 180.0(4) . . . . ?
C21 C20 C22 O10 0.2(5) . . . . ?
C17 C20 C22 O10 179.8(4) . . . . ?
C20 C21 C23 O10 0.5(5) . . . . ?
C9 C8 C30 C2 93.6(4) . . . . ?
C14 C8 C30 C2 -84.3(4) . . . . ?
O2 C2 C30 C8 58.4(4) . . . . ?
C1 C2 C30 C8 -61.4(3) . . . . ?
C3 C2 C30 C8 176.4(3) . . . . ?
O5 C27 O4 C6 5.6(7) . . . . ?
C32 C27 O4 C6 -175.2(4) . . . . ?
C7 C6 O4 C27 76.0(4) . . . . ?
C5 C6 O4 C27 -158.2(4) . . . . ?
O6 C7 O7 C31 0.5(6) . . . . ?
C6 C7 O7 C31 174.8(3) . . . . ?
O8 C16 O9 C17 -170.3(3) . . . . ?
C15 C16 O9 C17 13.7(5) . . . . ?
C20 C17 O9 C16 -174.3(3) . . . . ?
C13 C17 O9 C16 -48.9(4) . . . . ?
C21 C23 O10 C22 -0.4(5) . . . . ?
C20 C22 O10 C23 0.1(5) . . . . ?

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
O11 H11 O8 0.84 1.71 2.533(6) 165.4 1_565
O2 H2 O1 0.84 2.15 2.613(4) 114.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        68.67
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.061
