# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Tsavoenones-A
_database_code_depnum_ccdc_archive 'CCDC 1563502'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tsavoenones A'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 O11, H2 O'
_chemical_formula_sum            'C28 H28 O12'
_chemical_formula_weight         556.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.4743(5)
_cell_length_b                   10.9625(5)
_cell_length_c                   15.3255(7)
_cell_angle_alpha                69.302(1)
_cell_angle_beta                 81.446(2)
_cell_angle_gamma                65.245(2)
_cell_volume                     1352.17(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4871
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.16

_exptl_crystal_description       rod
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.709
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23716
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.420
_diffrn_reflns_theta_max         30.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8289
_reflns_number_gt                4858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0760P)²+0.1155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8289
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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
C1 C 0.35498(19) -0.16364(16) 0.20376(11) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.30643(18) -0.01802(15) 0.15555(10) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.15777(19) 0.06853(16) 0.12174(11) 0.0368(3) Uani 1 1 d . . . . .
C4 C 0.0498(2) 0.01079(17) 0.12986(12) 0.0421(4) Uani 1 1 d . . . . .
C5 C 0.0957(2) -0.13476(18) 0.17574(13) 0.0474(4) Uani 1 1 d . . . . .
H5 H 0.0249 -0.1755 0.1812 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2420(2) -0.22063(17) 0.21336(12) 0.0434(4) Uani 1 1 d . . . . .
C7 C 0.5150(2) -0.24384(17) 0.24099(12) 0.0444(4) Uani 1 1 d . . . . .
C8 C 0.14353(19) 0.21860(16) 0.07760(11) 0.0373(4) Uani 1 1 d . . . . .
H8 H 0.0551 0.2812 0.1046 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2719(3) -0.3756(2) 0.26621(18) 0.0714(6) Uani 1 1 d . . . . .
H19 H 0.3588 -0.4352 0.2388 0.107 Uiso 1 1 calc R U . . .
H29 H 0.1814 -0.3922 0.2629 0.107 Uiso 1 1 calc R U . . .
H39 H 0.2945 -0.3971 0.3303 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6916(3) -0.4530(3) 0.3429(2) 0.1140(12) Uani 1 1 d . . . . .
H110 H 0.7144 -0.4038 0.3762 0.171 Uiso 1 1 calc R U . . .
H210 H 0.7665 -0.4671 0.2940 0.171 Uiso 1 1 calc R U . . .
H310 H 0.6961 -0.5434 0.3851 0.171 Uiso 1 1 calc R U . . .
C1' C 0.2066(2) 0.50147(17) 0.07316(13) 0.0464(4) Uani 1 1 d . . . . .
H1' H 0.1632 0.5997 0.0588 0.056 Uiso 1 1 calc R U . . .
C2' C 0.1732(2) 0.41486(17) 0.16536(12) 0.0410(4) Uani 1 1 d . . . . .
C3' C 0.28063(18) 0.25681(15) 0.19424(11) 0.0353(3) Uani 1 1 d . . . . .
C4' C 0.29884(17) 0.20570(14) 0.11033(10) 0.0332(3) Uani 1 1 d . . . . .
C5' C 0.37172(19) 0.28976(16) 0.03071(11) 0.0392(4) Uani 1 1 d . . . . .
C6' C 0.2955(2) 0.44699(17) 0.00912(12) 0.0455(4) Uani 1 1 d . . . . .
C7' C 0.43882(19) 0.22712(16) 0.23201(11) 0.0381(4) Uani 1 1 d . . . . .
H17' H 0.5204 0.2122 0.1857 0.046 Uiso 1 1 calc R U . . .
H27' H 0.4325 0.3040 0.2518 0.046 Uiso 1 1 calc R U . . .
C8' C 0.3283(3) 0.5344(2) -0.08549(15) 0.0754(7) Uani 1 1 d . . . . .
H18' H 0.2819 0.5236 -0.1324 0.113 Uiso 1 1 calc R U . . .
H28' H 0.4386 0.5030 -0.0953 0.113 Uiso 1 1 calc R U . . .
H38' H 0.2854 0.6325 -0.0893 0.113 Uiso 1 1 calc R U . . .
C1" C 0.5835(2) -0.12427(17) 0.43756(11) 0.0438(4) Uani 1 1 d . . . . .
C2" C 0.4395(2) -0.13979(18) 0.45098(11) 0.0476(4) Uani 1 1 d . . . . .
C3" C 0.3076(2) -0.04163(18) 0.39679(11) 0.0440(4) Uani 1 1 d . . . . .
C4" C 0.32773(19) 0.07216(16) 0.32977(10) 0.0370(4) Uani 1 1 d . . . . .
C5" C 0.46510(19) 0.09278(16) 0.31379(10) 0.0362(3) Uani 1 1 d . . . . .
C6" C 0.5962(2) -0.00333(17) 0.36607(11) 0.0391(4) Uani 1 1 d . . . . .
C7" C 0.7118(3) -0.23681(19) 0.49920(13) 0.0547(5) Uani 1 1 d . . . . .
C8" C 0.1589(3) -0.0633(2) 0.40866(15) 0.0634(6) Uani 1 1 d . . . . .
H18" H 0.1283 -0.0826 0.4731 0.095 Uiso 1 1 calc R U . . .
H28" H 0.1740 -0.1420 0.3891 0.095 Uiso 1 1 calc R U . . .
H38" H 0.0790 0.0209 0.3714 0.095 Uiso 1 1 calc R U . . .
C9" C 0.7416(2) 0.0252(2) 0.34340(13) 0.0560(5) Uani 1 1 d . . . . .
H19" H 0.8215 -0.0499 0.3241 0.084 Uiso 1 1 calc R U . . .
H29" H 0.7756 0.0297 0.3977 0.084 Uiso 1 1 calc R U . . .
H39" H 0.7207 0.1139 0.2939 0.084 Uiso 1 1 calc R U . . .
C10" C 0.9724(3) -0.3298(3) 0.54591(17) 0.0859(8) Uani 1 1 d . . . . .
H10" H 0.9478 -0.3276 0.6085 0.129 Uiso 1 1 calc R U . . .
H20" H 1.0649 -0.3120 0.5258 0.129 Uiso 1 1 calc R U . . .
H30" H 0.9892 -0.4214 0.5440 0.129 Uiso 1 1 calc R U . . .
O1 O 0.39921(12) 0.05661(10) 0.13846(7) 0.0360(3) Uani 1 1 d . . . . .
O2 O -0.09304(15) 0.09796(13) 0.09411(11) 0.0588(4) Uani 1 1 d . . . . .
H2O H -0.1416 0.0507 0.0952 0.088 Uiso 1 1 calc R U . . .
O3 O 0.61721(16) -0.20176(14) 0.22222(11) 0.0655(4) Uani 1 1 d . . . . .
O4 O 0.53740(19) -0.36950(16) 0.30300(14) 0.0939(6) Uani 1 1 d . . . . .
O5 O 0.13086(16) 0.26983(12) -0.02090(8) 0.0514(3) Uani 1 1 d . . . . .
H5O H 0.1788 0.2039 -0.0416 0.077 Uiso 1 1 calc R U . . .
O6 O 0.07025(16) 0.46440(14) 0.21491(9) 0.0596(4) Uani 1 1 d . . . . .
O7 O 0.48465(15) 0.23450(13) -0.01164(9) 0.0555(4) Uani 1 1 d . . . . .
O8 O 0.21034(13) 0.17722(12) 0.26938(8) 0.0406(3) Uani 1 1 d . . . . .
O9 O 0.42110(19) -0.25322(15) 0.51709(10) 0.0710(4) Uani 1 1 d . . . . .
H9O H 0.4982 -0.2995 0.5507 0.107 Uiso 1 1 calc R U . . .
O10 O 0.7001(2) -0.33829(17) 0.56117(12) 0.0937(6) Uani 1 1 d . . . . .
O11 O 0.84522(18) -0.22202(16) 0.48490(10) 0.0717(5) Uani 1 1 d . . . . .
O1W O 0.72616(14) 0.97018(13) 0.08396(9) 0.0509(3) Uani 1 1 d . . . . .
H1W1 H 0.6780 0.9248 0.1378 0.076 Uiso 1 1 d R U . . .
H2W1 H 0.6409 1.0494 0.0475 0.076 Uiso 1 1 d 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
C1 C2 1.399(2) . ?
C1 C6 1.416(2) . ?
C1 C7 1.478(2) . ?
C2 O1 1.3758(18) . ?
C2 C3 1.379(2) . ?
C3 C4 1.383(2) . ?
C3 C8 1.496(2) . ?
C4 O2 1.346(2) . ?
C4 C5 1.395(2) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9300 . ?
C6 C9 1.521(2) . ?
C7 O3 1.196(2) . ?
C7 O4 1.317(2) . ?
C8 O5 1.4167(19) . ?
C8 C4' 1.559(2) . ?
C8 H8 0.9800 . ?
C9 H19 0.9600 . ?
C9 H29 0.9600 . ?
C9 H39 0.9600 . ?
C10 O4 1.448(3) . ?
C10 H110 0.9600 . ?
C10 H210 0.9600 . ?
C10 H310 0.9600 . ?
C1' C6' 1.333(3) . ?
C1' C2' 1.473(2) . ?
C1' H1' 0.9300 . ?
C2' O6 1.204(2) . ?
C2' C3' 1.533(2) . ?
C3' O8 1.4419(18) . ?
C3' C4' 1.536(2) . ?
C3' C7' 1.550(2) . ?
C4' O1 1.4435(17) . ?
C4' C5' 1.517(2) . ?
C5' O7 1.209(2) . ?
C5' C6' 1.492(2) . ?
C6' C8' 1.500(2) . ?
C7' C5" 1.511(2) . ?
C7' H17' 0.9700 . ?
C7' H27' 0.9700 . ?
C8' H18' 0.9600 . ?
C8' H28' 0.9600 . ?
C8' H38' 0.9600 . ?
C1" C2" 1.421(3) . ?
C1" C6" 1.428(2) . ?
C1" C7" 1.468(3) . ?
C2" O9 1.3570(19) . ?
C2" C3" 1.400(3) . ?
C3" C4" 1.372(2) . ?
C3" C8" 1.499(3) . ?
C4" O8 1.3785(19) . ?
C4" C5" 1.385(2) . ?
C5" C6" 1.378(2) . ?
C6" C9" 1.503(3) . ?
C7" O10 1.216(2) . ?
C7" O11 1.317(3) . ?
C8" H18" 0.9600 . ?
C8" H28" 0.9600 . ?
C8" H38" 0.9600 . ?
C9" H19" 0.9600 . ?
C9" H29" 0.9600 . ?
C9" H39" 0.9600 . ?
C10" O11 1.444(2) . ?
C10" H10" 0.9600 . ?
C10" H20" 0.9600 . ?
C10" H30" 0.9600 . ?
O2 H2O 0.8200 . ?
O5 H5O 0.8200 . ?
O9 H9O 0.8200 . ?
O1W H1W1 0.9611 . ?
O1W H2W1 0.9609 . ?

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
C2 C1 C6 115.56(15) . . ?
C2 C1 C7 118.72(15) . . ?
C6 C1 C7 125.71(14) . . ?
O1 C2 C3 111.97(13) . . ?
O1 C2 C1 124.30(14) . . ?
C3 C2 C1 123.71(15) . . ?
C2 C3 C4 119.98(14) . . ?
C2 C3 C8 109.88(14) . . ?
C4 C3 C8 130.12(15) . . ?
O2 C4 C3 118.34(15) . . ?
O2 C4 C5 124.05(16) . . ?
C3 C4 C5 117.61(16) . . ?
C6 C5 C4 122.60(16) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.43(15) . . ?
C5 C6 C9 116.53(17) . . ?
C1 C6 C9 123.02(17) . . ?
O3 C7 O4 120.45(17) . . ?
O3 C7 C1 125.83(15) . . ?
O4 C7 C1 113.65(16) . . ?
O5 C8 C3 114.45(14) . . ?
O5 C8 C4' 111.91(13) . . ?
C3 C8 C4' 100.34(12) . . ?
O5 C8 H8 109.9 . . ?
C3 C8 H8 109.9 . . ?
C4' C8 H8 109.9 . . ?
C6 C9 H19 109.5 . . ?
C6 C9 H29 109.5 . . ?
H19 C9 H29 109.5 . . ?
C6 C9 H39 109.5 . . ?
H19 C9 H39 109.5 . . ?
H29 C9 H39 109.5 . . ?
O4 C10 H110 109.5 . . ?
O4 C10 H210 109.5 . . ?
H110 C10 H210 109.5 . . ?
O4 C10 H310 109.5 . . ?
H110 C10 H310 109.5 . . ?
H210 C10 H310 109.5 . . ?
C6' C1' C2' 123.66(15) . . ?
C6' C1' H1' 118.2 . . ?
C2' C1' H1' 118.2 . . ?
O6 C2' C1' 122.67(15) . . ?
O6 C2' C3' 122.36(15) . . ?
C1' C2' C3' 114.96(14) . . ?
O8 C3' C2' 109.66(13) . . ?
O8 C3' C4' 108.10(12) . . ?
C2' C3' C4' 108.05(12) . . ?
O8 C3' C7' 106.00(12) . . ?
C2' C3' C7' 112.29(13) . . ?
C4' C3' C7' 112.65(13) . . ?
O1 C4' C5' 110.42(12) . . ?
O1 C4' C3' 107.61(12) . . ?
C5' C4' C3' 108.41(12) . . ?
O1 C4' C8 106.44(12) . . ?
C5' C4' C8 110.00(12) . . ?
C3' C4' C8 113.91(12) . . ?
O7 C5' C6' 121.91(15) . . ?
O7 C5' C4' 123.01(14) . . ?
C6' C5' C4' 115.07(14) . . ?
C1' C6' C5' 119.78(15) . . ?
C1' C6' C8' 124.06(16) . . ?
C5' C6' C8' 116.15(16) . . ?
C5" C7' C3' 101.71(12) . . ?
C5" C7' H17' 111.4 . . ?
C3' C7' H17' 111.4 . . ?
C5" C7' H27' 111.4 . . ?
C3' C7' H27' 111.4 . . ?
H17' C7' H27' 109.3 . . ?
C6' C8' H18' 109.5 . . ?
C6' C8' H28' 109.5 . . ?
H18' C8' H28' 109.5 . . ?
C6' C8' H38' 109.5 . . ?
H18' C8' H38' 109.5 . . ?
H28' C8' H38' 109.5 . . ?
C2" C1" C6" 119.28(16) . . ?
C2" C1" C7" 116.71(15) . . ?
C6" C1" C7" 124.02(17) . . ?
O9 C2" C3" 115.10(17) . . ?
O9 C2" C1" 121.88(17) . . ?
C3" C2" C1" 123.02(14) . . ?
C4" C3" C2" 114.61(16) . . ?
C4" C3" C8" 122.99(18) . . ?
C2" C3" C8" 122.34(16) . . ?
C3" C4" O8 122.04(15) . . ?
C3" C4" C5" 124.80(16) . . ?
O8 C4" C5" 113.15(13) . . ?
C6" C5" C4" 121.28(14) . . ?
C6" C5" C7' 131.05(15) . . ?
C4" C5" C7' 107.63(14) . . ?
C5" C6" C1" 117.01(15) . . ?
C5" C6" C9" 118.14(14) . . ?
C1" C6" C9" 124.84(16) . . ?
O10 C7" O11 120.10(19) . . ?
O10 C7" C1" 123.9(2) . . ?
O11 C7" C1" 115.96(15) . . ?
C3" C8" H18" 109.5 . . ?
C3" C8" H28" 109.5 . . ?
H18" C8" H28" 109.5 . . ?
C3" C8" H38" 109.5 . . ?
H18" C8" H38" 109.5 . . ?
H28" C8" H38" 109.5 . . ?
C6" C9" H19" 109.5 . . ?
C6" C9" H29" 109.5 . . ?
H19" C9" H29" 109.5 . . ?
C6" C9" H39" 109.5 . . ?
H19" C9" H39" 109.5 . . ?
H29" C9" H39" 109.5 . . ?
O11 C10" H10" 109.5 . . ?
O11 C10" H20" 109.5 . . ?
H10" C10" H20" 109.5 . . ?
O11 C10" H30" 109.5 . . ?
H10" C10" H30" 109.5 . . ?
H20" C10" H30" 109.5 . . ?
C2 O1 C4' 107.42(11) . . ?
C4 O2 H2O 109.5 . . ?
C7 O4 C10 116.41(19) . . ?
C8 O5 H5O 109.5 . . ?
C4" O8 C3' 107.25(12) . . ?
C2" O9 H9O 109.5 . . ?
C7" O11 C10" 117.04(17) . . ?
H1W1 O1W H2W1 104.5 . . ?

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 O1 -179.52(14) . . . . ?
C7 C1 C2 O1 1.3(2) . . . . ?
C6 C1 C2 C3 2.4(2) . . . . ?
C7 C1 C2 C3 -176.80(15) . . . . ?
O1 C2 C3 C4 177.80(14) . . . . ?
C1 C2 C3 C4 -3.9(3) . . . . ?
O1 C2 C3 C8 -0.72(19) . . . . ?
C1 C2 C3 C8 177.60(15) . . . . ?
C2 C3 C4 O2 -178.46(15) . . . . ?
C8 C3 C4 O2 -0.3(3) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C8 C3 C4 C5 -179.62(17) . . . . ?
O2 C4 C5 C6 -178.56(17) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C4 C5 C6 C9 176.52(19) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C7 C1 C6 C5 179.74(16) . . . . ?
C2 C1 C6 C9 -177.98(18) . . . . ?
C7 C1 C6 C9 1.1(3) . . . . ?
C2 C1 C7 O3 -12.2(3) . . . . ?
C6 C1 C7 O3 168.75(18) . . . . ?
C2 C1 C7 O4 164.72(17) . . . . ?
C6 C1 C7 O4 -14.4(3) . . . . ?
C2 C3 C8 O5 109.07(16) . . . . ?
C4 C3 C8 O5 -69.3(2) . . . . ?
C2 C3 C8 C4' -10.91(17) . . . . ?
C4 C3 C8 C4' 170.77(17) . . . . ?
C6' C1' C2' O6 -165.08(18) . . . . ?
C6' C1' C2' C3' 15.6(3) . . . . ?
O6 C2' C3' O8 18.2(2) . . . . ?
C1' C2' C3' O8 -162.50(14) . . . . ?
O6 C2' C3' C4' 135.83(17) . . . . ?
C1' C2' C3' C4' -44.90(19) . . . . ?
O6 C2' C3' C7' -99.3(2) . . . . ?
C1' C2' C3' C7' 79.94(18) . . . . ?
O8 C3' C4' O1 -60.97(15) . . . . ?
C2' C3' C4' O1 -179.57(12) . . . . ?
C7' C3' C4' O1 55.81(15) . . . . ?
O8 C3' C4' C5' 179.60(12) . . . . ?
C2' C3' C4' C5' 61.00(16) . . . . ?
C7' C3' C4' C5' -63.62(15) . . . . ?
O8 C3' C4' C8 56.79(15) . . . . ?
C2' C3' C4' C8 -61.81(16) . . . . ?
C7' C3' C4' C8 173.57(11) . . . . ?
O5 C8 C4' O1 -103.49(13) . . . . ?
C3 C8 C4' O1 18.31(15) . . . . ?
O5 C8 C4' C5' 16.15(17) . . . . ?
C3 C8 C4' C5' 137.95(13) . . . . ?
O5 C8 C4' C3' 138.09(13) . . . . ?
C3 C8 C4' C3' -100.12(14) . . . . ?
O1 C4' C5' O7 11.2(2) . . . . ?
C3' C4' C5' O7 128.85(17) . . . . ?
C8 C4' C5' O7 -106.00(19) . . . . ?
O1 C4' C5' C6' -167.68(14) . . . . ?
C3' C4' C5' C6' -50.03(18) . . . . ?
C8 C4' C5' C6' 75.13(17) . . . . ?
C2' C1' C6' C5' -2.1(3) . . . . ?
C2' C1' C6' C8' 179.1(2) . . . . ?
O7 C5' C6' C1' -158.63(19) . . . . ?
C4' C5' C6' C1' 20.3(2) . . . . ?
O7 C5' C6' C8' 20.3(3) . . . . ?
C4' C5' C6' C8' -160.81(18) . . . . ?
O8 C3' C7' C5" 19.20(15) . . . . ?
C2' C3' C7' C5" 138.92(14) . . . . ?
C4' C3' C7' C5" -98.82(14) . . . . ?
C6" C1" C2" O9 179.26(16) . . . . ?
C7" C1" C2" O9 -0.3(3) . . . . ?
C6" C1" C2" C3" 0.3(3) . . . . ?
C7" C1" C2" C3" -179.33(16) . . . . ?
O9 C2" C3" C4" -179.61(15) . . . . ?
C1" C2" C3" C4" -0.5(3) . . . . ?
O9 C2" C3" C8" -2.2(3) . . . . ?
C1" C2" C3" C8" 176.85(17) . . . . ?
C2" C3" C4" O8 178.82(15) . . . . ?
C8" C3" C4" O8 1.5(3) . . . . ?
C2" C3" C4" C5" 0.4(2) . . . . ?
C8" C3" C4" C5" -176.97(17) . . . . ?
C3" C4" C5" C6" 0.0(3) . . . . ?
O8 C4" C5" C6" -178.51(14) . . . . ?
C3" C4" C5" C7' 177.84(16) . . . . ?
O8 C4" C5" C7' -0.71(18) . . . . ?
C3' C7' C5" C6" 166.06(17) . . . . ?
C3' C7' C5" C4" -11.44(16) . . . . ?
C4" C5" C6" C1" -0.4(2) . . . . ?
C7' C5" C6" C1" -177.57(16) . . . . ?
C4" C5" C6" C9" 178.93(16) . . . . ?
C7' C5" C6" C9" 1.7(3) . . . . ?
C2" C1" C6" C5" 0.2(2) . . . . ?
C7" C1" C6" C5" 179.76(16) . . . . ?
C2" C1" C6" C9" -179.03(17) . . . . ?
C7" C1" C6" C9" 0.5(3) . . . . ?
C2" C1" C7" O10 -1.9(3) . . . . ?
C6" C1" C7" O10 178.6(2) . . . . ?
C2" C1" C7" O11 178.95(17) . . . . ?
C6" C1" C7" O11 -0.6(3) . . . . ?
C3 C2 O1 C4' 13.34(17) . . . . ?
C1 C2 O1 C4' -164.98(15) . . . . ?
C5' C4' O1 C2 -139.22(13) . . . . ?
C3' C4' O1 C2 102.63(13) . . . . ?
C8 C4' O1 C2 -19.86(15) . . . . ?
O3 C7 O4 C10 -2.3(3) . . . . ?
C1 C7 O4 C10 -179.4(2) . . . . ?
C3" C4" O8 C3' -164.81(15) . . . . ?
C5" C4" O8 C3' 13.79(18) . . . . ?
C2' C3' O8 C4" -141.90(13) . . . . ?
C4' C3' O8 C4" 100.52(14) . . . . ?
C7' C3' O8 C4" -20.48(15) . . . . ?
O10 C7" O11 C10" -0.5(3) . . . . ?
C1" C7" O11 C10" 178.73(19) . . . . ?

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 H2O O1W 0.82 1.86 2.6763(18) 170.7 1_445
O5 H5O O1W 0.82 2.03 2.8486(18) 171.8 2_665
O9 H9O O10 0.82 1.80 2.516(2) 145.7 .
O1W H1W1 O3 0.96 1.76 2.6952(19) 162.4 1_565
O1W H2W1 O7 0.96 1.93 2.8674(18) 165.5 1_565

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.049

