# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_JLU-SOF2
_database_code_depnum_ccdc_archive 'CCDC 1842179'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C41 H40 O16'
_chemical_formula_sum            'C41 H40 O16'
_chemical_formula_weight         788.73

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   12.2358(17)
_cell_length_b                   12.2358(17)
_cell_length_c                   33.860(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4390.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2575
_cell_measurement_theta_min      25.05
_cell_measurement_theta_max      1.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26951
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2575
_reflns_number_gt                2044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1263P)²+0.2770P] 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_number_reflns         2575
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
O1 O 0.20421(15) 0.25681(17) 0.01848(4) 0.0651(5) Uani 1 1 d . . .
O2 O 0.03180(14) 0.20197(19) 0.05376(4) 0.0716(6) Uani 1 1 d . . .
H2 H 0.0013 0.1984 0.0319 0.107 Uiso 1 1 calc R . .
O3 O 0.23053(15) 0.22737(19) 0.22737(4) 0.0709(5) Uani 1 1 d . . .
O4 O 0.05729(15) 0.2058(2) 0.19929(4) 0.0796(6) Uani 1 1 d . . .
H4 H 0.0348 0.1994 0.2224 0.119 Uiso 1 1 calc R . .
C1 C 0.54274(16) 0.30777(16) 0.11778(5) 0.0375(4) Uani 1 1 d . . .
C2 C 0.64106(16) 0.43330(16) 0.11761(5) 0.0390(5) Uani 1 1 d . . .
C3 C 0.40909(16) 0.28048(16) 0.11941(5) 0.0387(4) Uani 1 1 d . . .
C4 C 0.34165(17) 0.27166(17) 0.08560(5) 0.0407(5) Uani 1 1 d . . .
H4A H 0.3801 0.2837 0.0611 0.049 Uiso 1 1 calc R . .
C5 C 0.21706(17) 0.24506(17) 0.08773(5) 0.0403(5) Uani 1 1 d . . .
C6 C 0.15804(17) 0.22756(18) 0.12408(5) 0.0422(5) Uani 1 1 d . . .
H6 H 0.0749 0.2101 0.1256 0.051 Uiso 1 1 calc R . .
C7 C 0.22514(17) 0.23664(18) 0.15812(5) 0.0430(5) Uani 1 1 d . . .
C8 C 0.34915(17) 0.26253(17) 0.15550(5) 0.0429(5) Uani 1 1 d . . .
H8 H 0.3930 0.2679 0.1785 0.052 Uiso 1 1 calc R . .
C9 C 0.15141(18) 0.23501(19) 0.04993(5) 0.0450(5) Uani 1 1 d . . .
C10 C 0.16851(18) 0.2222(2) 0.19781(5) 0.0493(5) Uani 1 1 d . . .
C11 C 0.6142(2) 0.5408(2) 0.11814(8) 0.0636(6) Uani 1 1 d . . .
H11A H 0.5246 0.5078 0.1180 0.095 Uiso 1 1 calc R . .
H11B H 0.6511 0.5928 0.0952 0.095 Uiso 1 1 calc R . .
H11C H 0.6498 0.5904 0.1415 0.095 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
O1 C9 1.204(2) . ?
O2 C9 1.315(2) . ?
O2 H2 0.8200 . ?
O3 C10 1.239(2) . ?
O4 C10 1.274(2) . ?
O4 H4 0.8200 . ?
C1 C2 1.394(2) 2_655 ?
C1 C2 1.400(2) . ?
C1 C3 1.497(2) . ?
C2 C1 1.394(2) 3_665 ?
C2 C11 1.508(3) . ?
C3 C4 1.383(2) . ?
C3 C8 1.385(2) . ?
C4 C5 1.392(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(2) . ?
C5 C9 1.483(2) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 C10 1.481(3) . ?
C8 H8 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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 O2 H2 109.5 . . ?
C10 O4 H4 109.5 . . ?
C2 C1 C2 121.38(17) 2_655 . ?
C2 C1 C3 119.35(15) 2_655 . ?
C2 C1 C3 119.24(14) . . ?
C1 C2 C1 118.61(17) 3_665 . ?
C1 C2 C11 120.38(16) 3_665 . ?
C1 C2 C11 121.00(16) . . ?
C4 C3 C8 118.01(16) . . ?
C4 C3 C1 121.96(15) . . ?
C8 C3 C1 120.03(15) . . ?
C3 C4 C5 121.07(15) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 120.41(16) . . ?
C6 C5 C9 122.26(17) . . ?
C4 C5 C9 117.33(15) . . ?
C7 C6 C5 118.87(17) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 120.04(16) . . ?
C6 C7 C10 121.42(17) . . ?
C8 C7 C10 118.53(16) . . ?
C3 C8 C7 121.60(16) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O1 C9 O2 123.12(17) . . ?
O1 C9 C5 122.44(18) . . ?
O2 C9 C5 114.43(15) . . ?
O3 C10 O4 123.74(18) . . ?
O3 C10 C7 119.28(18) . . ?
O4 C10 C7 116.98(17) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
O2 H2 O1 0.82 1.84 2.6606(19) 174.4 9
O4 H4 O3 0.82 1.84 2.642(2) 165.5 5

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.067

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 -4 ' '
2 -0.017 0.486 -0.016 1986 397 ' '
3 0.000 0.000 0.250 7 -3 ' '
4 0.000 0.000 0.500 7 -4 ' '
5 0.000 0.000 0.750 7 -3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_JLU-SOF3
_database_code_depnum_ccdc_archive 'CCDC 1861545'
loop_
_audit_author_name
_audit_author_address
JLU-SOF3
;CCDC
China
;
_audit_update_record             
;
2018-08-11 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H40 O16'
_chemical_formula_sum            'C41 H40 O16'
_chemical_formula_weight         788.73

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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P-62c

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

_cell_length_a                   22.670(3)
_cell_length_b                   22.670(3)
_cell_length_c                   16.778(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7468(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4886
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2484
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35337
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.72
_reflns_number_total             4886
_reflns_number_gt                3422
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1528P)²+0.0000P] 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   -1(2)
_refine_ls_number_reflns         4886
_refine_ls_number_parameters     244
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.2186
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.124
_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
O1 O -0.02144(8) 0.08965(16) 0.39697(9) 0.0588(6) Uani 1 1 d . . .
H1 H -0.0364 0.0828 0.4426 0.088 Uiso 1 1 calc R . .
O2 O 0.07574(8) 0.14318(14) 0.46151(8) 0.0588(6) Uani 1 1 d . . .
O3 O 0.5332(3) 0.6226(3) 0.3961(3) 0.0577(13) Uani 0.50 1 d PU A 1
H3 H 0.5399 0.6400 0.4405 0.087 Uiso 0.50 1 calc PR A 1
O3' O 0.5030(2) 0.6241(2) 0.3956(3) 0.0455(10) Uani 0.50 1 d PU A 2
H3' H 0.5104 0.6397 0.4410 0.068 Uiso 0.50 1 calc PR A 2
O4 O 0.45590(19) 0.52493(11) 0.46101(11) 0.0840(8) Uani 1 1 d . A .
O5 O 0.50884(17) 0.08868(18) 0.39650(11) 0.0752(8) Uani 1 1 d . B .
H5 H 0.5154 0.0803 0.4421 0.113 Uiso 1 1 calc R . .
O6 O 0.4497(3) 0.1260(3) 0.4619(3) 0.0495(12) Uani 0.50 1 d PU B 1
O6' O 0.4754(3) 0.1555(3) 0.4622(3) 0.0497(12) Uani 0.50 1 d PU B 2
C1 C 0.26264(14) 0.23269(18) 0.2500 0.0244(6) Uani 1 2 d S . .
C2 C 0.29812(19) 0.3058(2) 0.2500 0.0298(6) Uani 1 2 d S . .
C3 C 0.3690(2) 0.33989(15) 0.2500 0.0325(7) Uani 1 2 d S . .
C4 C 0.40431(15) 0.3041(2) 0.2500 0.0324(7) Uani 1 2 d S . .
C5 C 0.37037(19) 0.2345(2) 0.2500 0.0335(7) Uani 1 2 d S . .
C6 C 0.29669(19) 0.19637(16) 0.2500 0.0321(7) Uani 1 2 d S . .
C7 C 0.18682(14) 0.19489(18) 0.2500 0.0275(7) Uani 1 2 d S . .
C8 C 0.15059(11) 0.17812(13) 0.32131(11) 0.0290(5) Uani 1 1 d . . .
H8 H 0.1740 0.1910 0.3695 0.035 Uiso 1 1 calc R . .
C9 C 0.07908(11) 0.14190(14) 0.32116(10) 0.0292(5) Uani 1 1 d . . .
C10 C 0.04448(15) 0.12287(19) 0.2500 0.0288(7) Uani 1 2 d S . .
H10 H -0.0028 0.0968 0.2500 0.035 Uiso 1 2 calc SR . .
C11 C 0.04299(11) 0.12435(15) 0.39889(11) 0.0340(5) Uani 1 1 d . . .
C12 C 0.2584(2) 0.3426(2) 0.2500 0.0451(9) Uani 1 2 d S . .
H12A H 0.2106 0.3100 0.2500 0.068 Uiso 1 2 calc SR . .
H12B H 0.2697 0.3706 0.2033 0.068 Uiso 0.50 1 calc PR . .
H12C H 0.2697 0.3706 0.2967 0.068 Uiso 0.50 1 calc PR . .
C13 C 0.4078(2) 0.41545(16) 0.2500 0.0403(8) Uani 1 2 d S . .
C14 C 0.42492(17) 0.45176(13) 0.32089(13) 0.0449(6) Uani 1 1 d . . .
H14 H 0.4120 0.4283 0.3690 0.054 Uiso 1 1 calc R . .
C15 C 0.4607(2) 0.52207(14) 0.32155(13) 0.0527(7) Uani 1 1 d . A .
C16 C 0.4775(3) 0.55932(18) 0.2500 0.0501(10) Uani 1 2 d S . .
H16 H 0.4988 0.6066 0.2500 0.060 Uiso 1 2 calc SR . .
C17 C 0.4764(2) 0.55732(15) 0.39875(16) 0.0650(9) Uani 1 1 d . . .
C18 C 0.48199(17) 0.3444(3) 0.2500 0.0525(11) Uani 1 2 d S . .
H18A H 0.4973 0.3923 0.2500 0.079 Uiso 1 2 calc SR . .
H18B H 0.4988 0.3332 0.2033 0.079 Uiso 0.50 1 calc PR . .
H18C H 0.4988 0.3332 0.2967 0.079 Uiso 0.50 1 calc PR . .
C19 C 0.4078(2) 0.1957(2) 0.2500 0.0360(7) Uani 1 2 d S . .
C20 C 0.42438(16) 0.17609(18) 0.32051(13) 0.0445(6) Uani 1 1 d . . .
H20 H 0.4120 0.1873 0.3685 0.053 Uiso 1 1 calc R . .
C21 C 0.45915(17) 0.14003(19) 0.32158(13) 0.0439(6) Uani 1 1 d . B .
C22 C 0.4780(3) 0.1226(3) 0.2500 0.0505(10) Uani 1 2 d S . .
H22 H 0.5025 0.0998 0.2500 0.061 Uiso 1 2 calc SR . .
C23 C 0.4761(2) 0.1209(3) 0.39839(15) 0.0642(9) Uani 1 1 d . . .
C24 C 0.2592(2) 0.12110(17) 0.2500 0.0436(9) Uani 1 2 d S . .
H24A H 0.2911 0.1049 0.2500 0.065 Uiso 1 2 calc SR . .
H24B H 0.2311 0.1048 0.2033 0.065 Uiso 0.50 1 calc PR . .
H24C H 0.2311 0.1048 0.2967 0.065 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.267(3) . ?
O1 H1 0.8200 . ?
O2 C11 1.233(2) . ?
O3 C17 1.394(6) . ?
O3 H3 0.8200 . ?
O3' C17 1.322(5) . ?
O3' H3' 0.8200 . ?
O4 C17 1.227(3) . ?
O5 C23 1.275(3) . ?
O5 H5 0.8200 . ?
O6 C23 1.256(5) . ?
O6' C23 1.333(6) . ?
C1 C6 1.382(5) . ?
C1 C2 1.436(5) . ?
C1 C7 1.489(4) . ?
C2 C3 1.391(5) . ?
C2 C12 1.502(4) . ?
C3 C4 1.396(6) . ?
C3 C13 1.484(4) . ?
C4 C5 1.366(6) . ?
C4 C18 1.525(4) . ?
C5 C6 1.447(5) . ?
C5 C19 1.499(4) . ?
C6 C24 1.478(4) . ?
C7 C8 1.392(2) 4 ?
C7 C8 1.392(2) . ?
C8 C9 1.404(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(2) . ?
C9 C11 1.484(2) . ?
C10 C9 1.374(2) 4 ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.387(3) . ?
C13 C14 1.387(3) 4 ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(3) . ?
C15 C17 1.469(3) . ?
C16 C15 1.406(3) 4 ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.380(3) 4 ?
C19 C20 1.380(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(3) . ?
C21 C23 1.471(3) . ?
C22 C21 1.396(3) 4 ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
C11 O1 H1 109.5 . . ?
C17 O3 H3 109.5 . . ?
C17 O3' H3' 109.5 . . ?
C23 O5 H5 109.5 . . ?
C6 C1 C2 122.0(2) . . ?
C6 C1 C7 119.0(3) . . ?
C2 C1 C7 118.9(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C12 122.5(3) . . ?
C1 C2 C12 119.7(3) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 C13 119.6(4) . . ?
C4 C3 C13 119.3(4) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 C18 120.4(4) . . ?
C3 C4 C18 118.6(4) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C19 121.4(3) . . ?
C6 C5 C19 118.2(4) . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C24 121.2(3) . . ?
C5 C6 C24 121.1(4) . . ?
C8 C7 C8 118.5(2) 4 . ?
C8 C7 C1 120.73(12) 4 . ?
C8 C7 C1 120.73(12) . . ?
C7 C8 C9 120.61(17) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.73(18) . . ?
C10 C9 C11 121.9(2) . . ?
C8 C9 C11 118.41(16) . . ?
C9 C10 C9 120.7(3) . 4 ?
C9 C10 H10 119.7 . . ?
C9 C10 H10 119.7 4 . ?
O2 C11 O1 122.98(18) . . ?
O2 C11 C9 120.01(19) . . ?
O1 C11 C9 117.01(17) . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C14 118.1(3) . 4 ?
C14 C13 C3 120.91(15) . . ?
C14 C13 C3 120.91(15) 4 . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 C17 118.5(2) . . ?
C16 C15 C17 120.4(3) . . ?
C15 C16 C15 117.2(3) 4 . ?
C15 C16 H16 121.4 4 . ?
C15 C16 H16 121.4 . . ?
O4 C17 O3' 122.6(3) . . ?
O4 C17 O3 122.3(3) . . ?
O3' C17 O3 29.8(2) . . ?
O4 C17 C15 120.6(3) . . ?
O3' C17 C15 115.9(3) . . ?
O3 C17 C15 113.2(3) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C20 118.1(3) 4 . ?
C20 C19 C5 120.94(14) 4 . ?
C20 C19 C5 120.94(14) . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 C23 119.6(2) . . ?
C22 C21 C23 120.5(2) . . ?
C21 C22 C21 118.7(3) . 4 ?
C21 C22 H22 120.7 . . ?
C21 C22 H22 120.7 4 . ?
O6 C23 O5 121.0(3) . . ?
O6 C23 O6' 28.0(2) . . ?
O5 C23 O6' 122.6(3) . . ?
O6 C23 C21 120.5(3) . . ?
O5 C23 C21 117.4(2) . . ?
O6' C23 C21 116.6(3) . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
O1 H1 O2 0.82 1.79 2.605(2) 174.9 9_556
O3 H3 O6 0.82 1.80 2.615(7) 177.2 9_666
O3' H3' O6' 0.82 1.81 2.630(6) 174.3 9_666
O5 H5 O4 0.82 1.82 2.628(3) 170.9 9_656

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.044

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 -0.005 0.270 -0.022 3919 1065 ' '
3 0.000 0.000 0.500 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
