# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1939982'
loop_
_audit_author_name
_audit_author_address
'Si-si Feng'
;aInstitute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the
China
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H63 Dy O27'
_chemical_formula_sum            'C63 H63 Dy O27'
_chemical_formula_weight         1414.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1270 4.3170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   27.1659(11)
_cell_length_b                   27.1659(11)
_cell_length_c                   7.6520(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4890.5(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8141
_cell_measurement_theta_min      1.477
_cell_measurement_theta_max      30.978

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2169
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.176
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_diffrn_measurement_device_type  marccd165
_diffrn_measurement_method       'oscillation mode'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8134
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_point_group_measured_fraction_full 0.535
_reflns_number_total             3629
_reflns_number_gt                3615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.053
_reflns_Friedel_fraction_max     0.050
_reflns_Friedel_fraction_full    0.071

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       marccd165
_computing_cell_refinement       'HKL 2000'
_computing_data_reduction        'HKL 2000'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+8.6128P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3629
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Dy1 Dy 0.000000 0.000000 0.58352(2) 0.01947(12) Uani 1 3 d S T P . .
C1 C 0.1151(2) 0.0485(3) 0.8495(7) 0.0268(10) Uani 1 1 d . . . . .
C2 C 0.1161(2) 0.0353(2) 1.0444(7) 0.0241(9) Uani 1 1 d . . . . .
H2 H 0.077659 0.006930 1.081024 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1360(2) 0.0890(2) 1.1531(7) 0.0252(10) Uani 1 1 d . . . . .
H3 H 0.114874 0.107823 1.117359 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1234(2) 0.0718(2) 1.3462(8) 0.0275(10) Uani 1 1 d . . . . .
C5 C 0.1383(3) -0.0389(3) 1.0291(8) 0.0313(12) Uani 1 1 d . . . . .
C6 C 0.1781(3) -0.0571(3) 1.0913(9) 0.0356(13) Uani 1 1 d . . . . .
C7 C 0.1644(5) -0.1131(4) 1.0740(13) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.131282 -0.138435 1.015590 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1982(5) -0.1320(4) 1.1399(16) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.186732 -0.170428 1.131266 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2504(5) -0.0947(4) 1.2216(14) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.2653(4) -0.0375(4) 1.2354(14) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.299680 -0.011546 1.286625 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2288(3) -0.0188(3) 1.1728(11) 0.0397(14) Uani 1 1 d . . . . .
H11 H 0.238441 0.019056 1.185827 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2894(6) -0.1145(6) 1.2921(18) 0.081(4) Uani 1 1 d . . . . .
H12A H 0.279417 -0.126726 1.410986 0.121 Uiso 1 1 calc R U . . .
H12B H 0.328032 -0.083794 1.287459 0.121 Uiso 1 1 calc R U . . .
H12C H 0.285735 -0.145629 1.222678 0.121 Uiso 1 1 calc R U . . .
C13 C 0.2155(3) 0.1798(3) 1.1764(8) 0.0329(12) Uani 1 1 d . . . . .
C14 C 0.2767(3) 0.2141(3) 1.1419(9) 0.0357(13) Uani 1 1 d . . . . .
C15 C 0.3055(3) 0.1946(3) 1.0392(11) 0.0366(14) Uani 1 1 d . . . . .
H15 H 0.286894 0.157392 0.998010 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3621(3) 0.2308(3) 0.9985(11) 0.0422(15) Uani 1 1 d . . . . .
H16 H 0.380550 0.217994 0.924774 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3918(3) 0.2851(3) 1.0642(11) 0.0411(15) Uani 1 1 d . . . . .
C18 C 0.3631(4) 0.3040(4) 1.1686(13) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.382185 0.340874 1.212367 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3059(3) 0.2685(3) 1.2090(12) 0.0470(17) Uani 1 1 d . . . . .
H19 H 0.287274 0.281569 1.281407 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4546(3) 0.3246(4) 1.0265(13) 0.0500(18) Uani 1 1 d . . . . .
H20A H 0.464965 0.362790 1.058112 0.075 Uiso 1 1 calc R U . . .
H20B H 0.461692 0.323163 0.904228 0.075 Uiso 1 1 calc R U . . .
H20C H 0.476766 0.312770 1.093364 0.075 Uiso 1 1 calc R U . . .
C21 C -0.1541(3) -0.0955(3) 0.4777(10) 0.0388(14) Uani 1 1 d . . . . .
H21A H -0.162884 -0.070985 0.410856 0.058 Uiso 1 1 calc R U . . .
H21B H -0.187160 -0.122194 0.541853 0.058 Uiso 1 1 calc R U . . .
H21C H -0.142617 -0.115743 0.400211 0.058 Uiso 1 1 calc R U . . .
O1 O 0.07080(18) 0.04577(19) 0.7978(6) 0.0285(8) Uani 1 1 d . . . . .
O2 O 0.15893(19) 0.0615(2) 0.7596(6) 0.0354(10) Uani 1 1 d . . . . .
H2A H 0.162645 0.071577 0.655168 0.053 Uiso 1 1 d R U . . .
O3 O 0.16506(18) 0.0886(2) 1.4496(6) 0.0312(9) Uani 1 1 d . . . . .
O4 O 0.0718(2) 0.0415(2) 1.3797(6) 0.0340(9) Uani 1 1 d . . . . .
O5 O 0.15413(17) 0.01456(17) 1.0839(5) 0.0256(7) Uani 1 1 d . . . . .
O6 O 0.0954(2) -0.0670(2) 0.9406(8) 0.0413(11) Uani 1 1 d . . . . .
O7 O 0.19425(19) 0.1251(2) 1.1176(6) 0.0294(8) Uani 1 1 d . . . . .
O8 O 0.1861(2) 0.1965(2) 1.2441(7) 0.0409(11) Uani 1 1 d . . . . .
O9 O -0.1090(2) -0.0623(2) 0.5967(6) 0.0343(9) Uani 1 1 d . . . . .
H9A H -0.129952 -0.062633 0.690294 0.051 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
Dy1 O4 2.304(5) 3_554 ?
Dy1 O4 2.304(5) 2_554 ?
Dy1 O4 2.304(5) 1_554 ?
Dy1 O1 2.355(4) 2 ?
Dy1 O1 2.355(4) . ?
Dy1 O1 2.355(4) 3 ?
Dy1 O9 2.576(5) 3 ?
Dy1 O9 2.576(5) 2 ?
Dy1 O9 2.576(5) . ?
C1 O1 1.234(6) . ?
C1 O2 1.263(7) . ?
C1 C2 1.537(8) . ?
C2 O5 1.434(6) . ?
C2 C3 1.523(8) . ?
C2 H2 0.9800 . ?
C3 O7 1.410(7) . ?
C3 C4 1.535(8) . ?
C3 H3 0.9800 . ?
C4 O4 1.248(7) . ?
C4 O3 1.264(7) . ?
C5 O6 1.228(8) . ?
C5 O5 1.359(8) . ?
C5 C6 1.473(10) . ?
C6 C7 1.381(10) . ?
C6 C11 1.392(10) . ?
C7 C8 1.352(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(12) . ?
C9 C12 1.510(12) . ?
C10 C11 1.405(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O8 1.216(8) . ?
C13 O7 1.372(8) . ?
C13 C14 1.466(9) . ?
C14 C19 1.382(10) . ?
C14 C15 1.387(11) . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(12) . ?
C17 C20 1.522(10) . ?
C18 C19 1.394(11) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O9 1.428(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O2 H2A 0.8344 . ?
O9 H9A 0.9120 . ?

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
O4 Dy1 O4 79.20(19) 3_554 2_554 ?
O4 Dy1 O4 79.20(19) 3_554 1_554 ?
O4 Dy1 O4 79.20(19) 2_554 1_554 ?
O4 Dy1 O1 134.36(17) 3_554 2 ?
O4 Dy1 O1 86.85(16) 2_554 2 ?
O4 Dy1 O1 140.38(16) 1_554 2 ?
O4 Dy1 O1 140.38(16) 3_554 . ?
O4 Dy1 O1 134.36(17) 2_554 . ?
O4 Dy1 O1 86.85(16) 1_554 . ?
O1 Dy1 O1 76.83(17) 2 . ?
O4 Dy1 O1 86.84(16) 3_554 3 ?
O4 Dy1 O1 140.38(16) 2_554 3 ?
O4 Dy1 O1 134.36(17) 1_554 3 ?
O1 Dy1 O1 76.83(17) 2 3 ?
O1 Dy1 O1 76.83(17) . 3 ?
O4 Dy1 O9 139.64(17) 3_554 3 ?
O4 Dy1 O9 70.32(16) 2_554 3 ?
O4 Dy1 O9 69.77(16) 1_554 3 ?
O1 Dy1 O9 70.62(15) 2 3 ?
O1 Dy1 O9 64.08(15) . 3 ?
O1 Dy1 O9 133.40(15) 3 3 ?
O4 Dy1 O9 69.77(16) 3_554 2 ?
O4 Dy1 O9 139.64(17) 2_554 2 ?
O4 Dy1 O9 70.32(16) 1_554 2 ?
O1 Dy1 O9 133.40(15) 2 2 ?
O1 Dy1 O9 70.62(15) . 2 ?
O1 Dy1 O9 64.08(15) 3 2 ?
O9 Dy1 O9 119.848(15) 3 2 ?
O4 Dy1 O9 70.32(16) 3_554 . ?
O4 Dy1 O9 69.77(16) 2_554 . ?
O4 Dy1 O9 139.64(17) 1_554 . ?
O1 Dy1 O9 64.08(15) 2 . ?
O1 Dy1 O9 133.40(15) . . ?
O1 Dy1 O9 70.62(15) 3 . ?
O9 Dy1 O9 119.850(14) 3 . ?
O9 Dy1 O9 119.847(15) 2 . ?
O1 C1 O2 126.7(5) . . ?
O1 C1 C2 115.3(5) . . ?
O2 C1 C2 118.0(5) . . ?
O5 C2 C3 106.3(4) . . ?
O5 C2 C1 113.4(4) . . ?
C3 C2 C1 110.3(5) . . ?
O5 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
O7 C3 C2 107.4(4) . . ?
O7 C3 C4 113.5(5) . . ?
C2 C3 C4 108.5(4) . . ?
O7 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
O4 C4 O3 128.1(6) . . ?
O4 C4 C3 113.8(5) . . ?
O3 C4 C3 118.1(5) . . ?
O6 C5 O5 122.0(6) . . ?
O6 C5 C6 126.6(7) . . ?
O5 C5 C6 111.4(5) . . ?
C7 C6 C11 119.1(7) . . ?
C7 C6 C5 120.1(7) . . ?
C11 C6 C5 120.8(6) . . ?
C8 C7 C6 121.6(9) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.3(9) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 117.4(8) . . ?
C10 C9 C12 120.3(10) . . ?
C8 C9 C12 122.3(9) . . ?
C9 C10 C11 120.7(9) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 119.8(7) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 O7 122.9(6) . . ?
O8 C13 C14 126.0(6) . . ?
O7 C13 C14 111.1(6) . . ?
C19 C14 C15 119.3(7) . . ?
C19 C14 C13 118.3(6) . . ?
C15 C14 C13 122.4(7) . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 121.8(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.2(7) . . ?
C16 C17 C20 122.4(7) . . ?
C18 C17 C20 119.3(7) . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.1(7) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 O1 Dy1 140.3(4) . . ?
C1 O2 H2A 123.8 . . ?
C4 O4 Dy1 149.2(4) . 1_556 ?
C5 O5 C2 116.7(4) . . ?
C13 O7 C3 114.2(5) . . ?
C21 O9 Dy1 137.0(4) . . ?
C21 O9 H9A 99.3 . . ?
Dy1 O9 H9A 122.9 . . ?

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 O5 154.2(5) . . . . ?
O2 C1 C2 O5 -26.6(7) . . . . ?
O1 C1 C2 C3 -86.8(6) . . . . ?
O2 C1 C2 C3 92.4(6) . . . . ?
O5 C2 C3 O7 53.4(6) . . . . ?
C1 C2 C3 O7 -69.9(6) . . . . ?
O5 C2 C3 C4 -69.6(5) . . . . ?
C1 C2 C3 C4 167.1(4) . . . . ?
O7 C3 C4 O4 177.5(5) . . . . ?
C2 C3 C4 O4 -63.2(6) . . . . ?
O7 C3 C4 O3 -3.6(7) . . . . ?
C2 C3 C4 O3 115.7(6) . . . . ?
O6 C5 C6 C7 -9.9(12) . . . . ?
O5 C5 C6 C7 169.4(7) . . . . ?
O6 C5 C6 C11 172.2(7) . . . . ?
O5 C5 C6 C11 -8.5(9) . . . . ?
C11 C6 C7 C8 2.4(14) . . . . ?
C5 C6 C7 C8 -175.5(9) . . . . ?
C6 C7 C8 C9 -3.3(18) . . . . ?
C7 C8 C9 C10 1.5(17) . . . . ?
C7 C8 C9 C12 -178.4(11) . . . . ?
C8 C9 C10 C11 1.1(15) . . . . ?
C12 C9 C10 C11 -178.9(10) . . . . ?
C7 C6 C11 C10 0.2(12) . . . . ?
C5 C6 C11 C10 178.2(8) . . . . ?
C9 C10 C11 C6 -2.0(14) . . . . ?
O8 C13 C14 C19 8.2(11) . . . . ?
O7 C13 C14 C19 -173.4(7) . . . . ?
O8 C13 C14 C15 -169.3(7) . . . . ?
O7 C13 C14 C15 9.1(9) . . . . ?
C19 C14 C15 C16 -3.2(12) . . . . ?
C13 C14 C15 C16 174.2(7) . . . . ?
C14 C15 C16 C17 3.3(13) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C15 C16 C17 C20 177.5(8) . . . . ?
C16 C17 C18 C19 1.2(14) . . . . ?
C20 C17 C18 C19 -178.5(9) . . . . ?
C15 C14 C19 C18 2.3(13) . . . . ?
C13 C14 C19 C18 -175.3(8) . . . . ?
C17 C18 C19 C14 -1.3(15) . . . . ?
O2 C1 O1 Dy1 56.2(10) . . . . ?
C2 C1 O1 Dy1 -124.7(5) . . . . ?
O3 C4 O4 Dy1 13.0(13) . . . 1_556 ?
C3 C4 O4 Dy1 -168.3(6) . . . 1_556 ?
O6 C5 O5 C2 4.5(9) . . . . ?
C6 C5 O5 C2 -174.9(5) . . . . ?
C3 C2 O5 C5 167.3(5) . . . . ?
C1 C2 O5 C5 -71.4(6) . . . . ?
O8 C13 O7 C3 -4.1(9) . . . . ?
C14 C13 O7 C3 177.5(5) . . . . ?
C2 C3 O7 C13 166.9(5) . . . . ?
C4 C3 O7 C13 -73.2(6) . . . . ?

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
_geom_hbond_publ_flag
C21 H21A O8 0.96 2.58 3.539(9) 174.3 2_554 yes
O2 H2A O3 0.83 1.63 2.465(6) 176.0 1_554 yes
O9 H9A O6 0.91 2.11 2.922(8) 147.5 3 yes

_refine_diff_density_max         1.547
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1940269'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the 
China
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H63 O27 Tb'
_chemical_formula_sum            'C63 H63 O27 Tb'
_chemical_formula_weight         1411.05

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   27.1871(7)
_cell_length_b                   27.1871(7)
_cell_length_c                   7.6178(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4876.2(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    11383
_cell_measurement_theta_min      25.040
_cell_measurement_theta_max      2.796

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             2166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11383
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3426
_reflns_number_gt                3415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.3333P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3426
_refine_ls_number_parameters     267
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.986
_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
Tb1 Tb 0.333333 0.666667 0.08413(5) 0.02899(17) Uani 1 3 d S T P . .
O1 O 0.3072(3) 0.5949(2) 0.2953(8) 0.0486(14) Uani 1 1 d . . . . .
O2 O 0.2338(4) 0.5077(3) 0.2619(9) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.237165 0.507641 0.153286 0.103 Uiso 1 1 d R U . . .
O3 O 0.2551(3) 0.5017(3) 0.9498(8) 0.0612(18) Uani 1 1 d . . . . .
O4 O 0.3013(3) 0.5940(3) 0.8825(8) 0.0582(17) Uani 1 1 d . . . . .
O5 O 0.1935(2) 0.5132(2) 0.5838(8) 0.0437(13) Uani 1 1 d . . . . .
O6 O 0.1722(5) 0.5726(4) 0.4481(14) 0.086(3) Uani 1 1 d . . . . .
O7 O 0.2624(4) 0.4740(3) 0.6178(11) 0.054(2) Uani 1 1 d . . . . .
O8 O 0.3423(5) 0.4806(4) 0.7414(14) 0.094(3) Uani 1 1 d . . . . .
O9 O 0.3810(4) 0.7748(3) 0.0967(11) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.394012 0.787484 0.209831 0.116 Uiso 1 1 calc R U . . .
C1 C 0.2657(4) 0.5520(3) 0.3494(10) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.2526(3) 0.5509(3) 0.5430(10) 0.0405(18) Uani 1 1 d . . . . .
H2A H 0.262779 0.589352 0.579867 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2853(4) 0.5314(5) 0.6519(13) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.325384 0.551933 0.616906 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2800(4) 0.5431(4) 0.8465(11) 0.0454(19) Uani 1 1 d . . . . .
C5 C 0.1559(6) 0.5296(5) 0.5351(16) 0.057(3) Uani 1 1 d . . . . .
C6 C 0.0990(3) 0.4895(3) 0.5941(13) 0.063(3) Uani 1 1 d G . . . .
C7 C 0.0578(4) 0.5053(4) 0.5826(16) 0.114(6) Uani 1 1 d G . . . .
H7 H 0.066196 0.539316 0.528782 0.137 Uiso 1 1 calc R U . . .
C8 C 0.0039(4) 0.4702(6) 0.6517(18) 0.135(7) Uani 1 1 d G U . . .
H8 H -0.023668 0.480837 0.643976 0.161 Uiso 1 1 calc R U . . .
C9 C -0.0087(3) 0.4194(5) 0.7322(16) 0.127(6) Uani 1 1 d DG U . . .
C10 C 0.0325(3) 0.4035(4) 0.7436(14) 0.108(5) Uani 1 1 d G . . . .
H10 H 0.024111 0.369512 0.797508 0.129 Uiso 1 1 calc R U . . .
C11 C 0.0864(3) 0.4386(3) 0.6746(13) 0.078(3) Uani 1 1 d G . . . .
H11 H 0.113975 0.427989 0.682314 0.093 Uiso 1 1 calc R U . . .
C12 C -0.0666(6) 0.3805(12) 0.809(4) 0.197(13) Uani 1 1 d D . . . .
H12A H -0.077454 0.341762 0.783506 0.295 Uiso 1 1 calc R U . . .
H12B H -0.093710 0.389085 0.757806 0.295 Uiso 1 1 calc R U . . .
H12C H -0.065421 0.385862 0.933484 0.295 Uiso 1 1 calc R U . . .
C13 C 0.2980(6) 0.4520(5) 0.6732(15) 0.067(3) Uani 1 1 d . . . . .
C14 C 0.2712(6) 0.3926(5) 0.6371(16) 0.074(3) Uani 1 1 d . . . . .
C15 C 0.2234(6) 0.3632(5) 0.541(2) 0.080(4) Uani 1 1 d . . . . .
H15 H 0.203837 0.380998 0.501188 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2038(9) 0.3075(7) 0.501(3) 0.113(6) Uani 1 1 d . . . . .
H16 H 0.173189 0.289108 0.424833 0.135 Uiso 1 1 calc R U . . .
C17 C 0.2277(7) 0.2776(5) 0.570(2) 0.092(4) Uani 1 1 d D . . . .
C18 C 0.2757(9) 0.3078(7) 0.666(3) 0.122(6) Uani 1 1 d . . . . .
H18 H 0.295274 0.290047 0.705712 0.146 Uiso 1 1 calc R U . . .
C19 C 0.2955(9) 0.3621(7) 0.704(2) 0.113(6) Uani 1 1 d . . . . .
H19 H 0.326782 0.380389 0.778180 0.136 Uiso 1 1 calc R U . . .
C20 C 0.2047(11) 0.2155(6) 0.530(3) 0.141(8) Uani 1 1 d D . . . .
H20A H 0.229902 0.211472 0.450902 0.211 Uiso 1 1 calc R U . . .
H20B H 0.167836 0.199932 0.477591 0.211 Uiso 1 1 calc R U . . .
H20C H 0.201777 0.195496 0.637308 0.211 Uiso 1 1 calc R U . . .
C21 C 0.3942(8) 0.8224(7) -0.016(2) 0.113(6) Uani 1 1 d . . . . .
H21A H 0.396214 0.812418 -0.135599 0.170 Uiso 1 1 calc R U . . .
H21B H 0.430027 0.854256 0.017733 0.170 Uiso 1 1 calc R U . . .
H21C H 0.365016 0.832379 -0.005425 0.170 Uiso 1 1 calc 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
Tb1 O4 2.302(6) 1_554 ?
Tb1 O4 2.302(6) 2_664 ?
Tb1 O4 2.302(6) 3_564 ?
Tb1 O1 2.347(5) 3_565 ?
Tb1 O1 2.347(5) 2_665 ?
Tb1 O1 2.347(5) . ?
Tb1 O9 2.554(8) 2_665 ?
Tb1 O9 2.554(8) . ?
Tb1 O9 2.554(8) 3_565 ?
O1 C1 1.220(10) . ?
O2 C1 1.267(11) . ?
O2 H2 0.8324 . ?
O3 C4 1.258(11) . ?
O4 C4 1.235(10) . ?
O5 C5 1.356(15) . ?
O5 C2 1.441(10) . ?
O6 C5 1.218(15) . ?
O7 C3 1.384(13) . ?
O7 C13 1.432(16) . ?
O8 C13 1.178(15) . ?
O9 C21 1.442(17) . ?
O9 H9 0.9300 . ?
C1 C2 1.514(11) . ?
C2 C3 1.495(13) . ?
C2 H2A 0.9800 . ?
C3 C4 1.539(12) . ?
C3 H3 0.9800 . ?
C5 C6 1.449(15) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 C12 1.507(12) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.426(17) . ?
C14 C15 1.35(2) . ?
C14 C19 1.39(2) . ?
C15 C16 1.365(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.36(2) . ?
C17 C20 1.509(12) . ?
C18 C19 1.33(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O4 Tb1 O4 80.3(2) 1_554 2_664 ?
O4 Tb1 O4 80.3(2) 1_554 3_564 ?
O4 Tb1 O4 80.3(2) 2_664 3_564 ?
O4 Tb1 O1 133.3(2) 1_554 3_565 ?
O4 Tb1 O1 140.2(2) 2_664 3_565 ?
O4 Tb1 O1 85.2(2) 3_564 3_565 ?
O4 Tb1 O1 140.2(2) 1_554 2_665 ?
O4 Tb1 O1 85.3(2) 2_664 2_665 ?
O4 Tb1 O1 133.3(2) 3_564 2_665 ?
O1 Tb1 O1 78.2(2) 3_565 2_665 ?
O4 Tb1 O1 85.3(2) 1_554 . ?
O4 Tb1 O1 133.3(2) 2_664 . ?
O4 Tb1 O1 140.2(2) 3_564 . ?
O1 Tb1 O1 78.2(2) 3_565 . ?
O1 Tb1 O1 78.2(2) 2_665 . ?
O4 Tb1 O9 69.7(3) 1_554 2_665 ?
O4 Tb1 O9 140.3(3) 2_664 2_665 ?
O4 Tb1 O9 69.7(3) 3_564 2_665 ?
O1 Tb1 O9 63.7(2) 3_565 2_665 ?
O1 Tb1 O9 134.4(2) 2_665 2_665 ?
O1 Tb1 O9 70.6(3) . 2_665 ?
O4 Tb1 O9 140.3(3) 1_554 . ?
O4 Tb1 O9 69.7(3) 2_664 . ?
O4 Tb1 O9 69.7(3) 3_564 . ?
O1 Tb1 O9 70.6(2) 3_565 . ?
O1 Tb1 O9 63.7(2) 2_665 . ?
O1 Tb1 O9 134.4(2) . . ?
O9 Tb1 O9 119.86(3) 2_665 . ?
O4 Tb1 O9 69.7(3) 1_554 3_565 ?
O4 Tb1 O9 69.7(3) 2_664 3_565 ?
O4 Tb1 O9 140.3(3) 3_564 3_565 ?
O1 Tb1 O9 134.4(2) 3_565 3_565 ?
O1 Tb1 O9 70.6(3) 2_665 3_565 ?
O1 Tb1 O9 63.7(2) . 3_565 ?
O9 Tb1 O9 119.86(3) 2_665 3_565 ?
O9 Tb1 O9 119.86(3) . 3_565 ?
C1 O1 Tb1 141.0(6) . . ?
C1 O2 H2 120.1 . . ?
C4 O4 Tb1 150.9(6) . 1_556 ?
C5 O5 C2 117.5(8) . . ?
C3 O7 C13 113.5(9) . . ?
C21 O9 Tb1 140.1(9) . . ?
C21 O9 H9 110.0 . . ?
Tb1 O9 H9 110.0 . . ?
O1 C1 O2 126.7(8) . . ?
O1 C1 C2 116.4(7) . . ?
O2 C1 C2 116.8(7) . . ?
O5 C2 C3 106.1(7) . . ?
O5 C2 C1 113.1(6) . . ?
C3 C2 C1 111.8(7) . . ?
O5 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
O7 C3 C2 106.4(8) . . ?
O7 C3 C4 112.2(9) . . ?
C2 C3 C4 109.1(8) . . ?
O7 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
O4 C4 O3 127.2(8) . . ?
O4 C4 C3 113.9(8) . . ?
O3 C4 C3 118.8(8) . . ?
O6 C5 O5 119.6(13) . . ?
O6 C5 C6 129.0(13) . . ?
O5 C5 C6 111.4(9) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 118.1(7) . . ?
C11 C6 C5 121.7(7) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C12 121.3(13) . . ?
C10 C9 C12 118.7(13) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 C14 127.5(13) . . ?
O8 C13 O7 122.3(11) . . ?
C14 C13 O7 110.3(11) . . ?
C15 C14 C19 116.7(12) . . ?
C15 C14 C13 124.8(13) . . ?
C19 C14 C13 118.5(13) . . ?
C14 C15 C16 120.2(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 122.4(17) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 116.3(12) . . ?
C18 C17 C20 121.4(15) . . ?
C16 C17 C20 122.1(16) . . ?
C19 C18 C17 121.7(16) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 122.3(16) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O9 H9 O6 0.93 2.08 2.960(14) 156.8 3_565
O2 H2 O3 0.83 1.66 2.471(9) 165.5 1_554

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1939983'
loop_
_audit_author_name
_audit_author_address
'Sisi Feng'
;Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the 
China
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H63 Ho O27'
_chemical_formula_sum            'C63 H63 Ho O27'
_chemical_formula_weight         1417.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.1550 4.8030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   27.0729(11)
_cell_length_b                   27.0729(11)
_cell_length_c                   7.6370(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4847.6(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9141
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      31.449

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             2172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.347
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.720
_diffrn_radiation_type           synchrotron
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_diffrn_measurement_device_type  marccd165
_diffrn_measurement_method       'oscillation mode'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9141
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_max         31.249
_diffrn_reflns_theta_full        25.595
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3590
_reflns_number_gt                3590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1337P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3590
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Ho1 Ho 0.0000 0.0000 -0.41649(2) 0.0291(2) Uani 1 3 d S T P . .
C1 C 0.1146(3) 0.0491(5) -0.1510(12) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.1155(4) 0.0347(4) 0.0437(14) 0.0447(16) Uani 1 1 d . . . . .
H2 H 0.0766 0.0067 0.0794 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1359(4) 0.0891(4) 0.1552(14) 0.0459(17) Uani 1 1 d . . . . .
H3 H 0.1142 0.1077 0.1219 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1235(4) 0.0704(5) 0.3483(14) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.1376(5) -0.0362(8) 0.033(2) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.1785(6) -0.0575(5) 0.094(2) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.1626(11) -0.1151(7) 0.077(3) 0.083(5) Uani 1 1 d . . . . .
H7 H 0.1287 -0.1407 0.0218 0.099 Uiso 1 1 calc R U . . .
C8 C 0.1981(15) -0.1328(9) 0.143(4) 0.102(9) Uani 1 1 d . . . . .
H8 H 0.1874 -0.1712 0.1349 0.123 Uiso 1 1 calc R U . . .
C9 C 0.2509(11) -0.0943(10) 0.224(3) 0.087(6) Uani 1 1 d . . . . .
C10 C 0.2645(8) -0.0379(8) 0.237(3) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.2986 -0.0117 0.2900 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2279(7) -0.0193(6) 0.174(2) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.2374 0.0186 0.1857 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2878(19) -0.1159(18) 0.294(5) 0.133(13) Uani 1 1 d . . . . .
H12A H 0.2849 -0.1181 0.4196 0.200 Uiso 1 1 calc R U . . .
H12B H 0.3267 -0.0903 0.2614 0.200 Uiso 1 1 calc R U . . .
H12C H 0.2758 -0.1531 0.2472 0.200 Uiso 1 1 calc R U . . .
C13 C 0.2136(5) 0.1801(6) 0.1736(18) 0.059(3) Uani 1 1 d . . . . .
C14 C 0.2754(5) 0.2145(6) 0.138(2) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.3042(6) 0.1947(5) 0.040(2) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.2854 0.1571 0.0005 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3621(6) 0.2310(6) -0.003(2) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.3805 0.2179 -0.0768 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3915(5) 0.2852(7) 0.062(2) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.3623(6) 0.3042(7) 0.167(3) 0.079(5) Uani 1 1 d . . . . .
H18 H 0.3815 0.3410 0.2128 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3055(7) 0.2692(8) 0.205(3) 0.080(5) Uani 1 1 d . . . . .
H19 H 0.2870 0.2826 0.2768 0.096 Uiso 1 1 calc R U . . .
C20 C 0.4550(6) 0.3252(9) 0.027(3) 0.076(4) Uani 1 1 d . . . . .
H20A H 0.4745 0.3404 0.1356 0.114 Uiso 1 1 calc R U . . .
H20B H 0.4598 0.3559 -0.0476 0.114 Uiso 1 1 calc R U . . .
H20C H 0.4706 0.3044 -0.0299 0.114 Uiso 1 1 calc R U . . .
C21 C -0.1549(6) -0.0956(6) -0.531(3) 0.072(4) Uani 1 1 d . . . . .
H21A H -0.1379 -0.0972 -0.6397 0.108 Uiso 1 1 calc R U . . .
H21B H -0.1780 -0.0783 -0.5504 0.108 Uiso 1 1 calc R U . . .
H21C H -0.1782 -0.1335 -0.4862 0.108 Uiso 1 1 calc R U . . .
O1 O 0.0706(3) 0.0441(4) -0.2041(12) 0.0553(17) Uani 1 1 d . . . . .
O2 O 0.1591(3) 0.0615(5) -0.2413(13) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.1628 0.0717 -0.3457 0.089 Uiso 1 1 d R U . . .
O3 O 0.1654(3) 0.0868(4) 0.4500(10) 0.0515(17) Uani 1 1 d . . . . .
O4 O 0.0722(3) 0.0405(4) 0.3808(12) 0.0542(17) Uani 1 1 d . . . . .
O5 O 0.1528(3) 0.0121(4) 0.0857(10) 0.0503(16) Uani 1 1 d . . . . .
O6 O 0.0944(5) -0.0678(5) -0.0552(17) 0.064(2) Uani 1 1 d . . . . .
O7 O 0.1930(4) 0.1249(4) 0.1166(12) 0.0574(19) Uani 1 1 d . . . . .
O8 O 0.1853(5) 0.1971(5) 0.2419(17) 0.068(2) Uani 1 1 d . . . . .
O9 O -0.1086(3) -0.0605(5) -0.4009(12) 0.060(2) Uani 1 1 d . . . . .
H9A H -0.1295 -0.0607 -0.3072 0.090 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
Ho1 O4 2.297(8) 3_554 ?
Ho1 O4 2.297(8) 2_554 ?
Ho1 O4 2.297(8) 1_554 ?
Ho1 O1 2.329(9) . ?
Ho1 O1 2.329(9) 2 ?
Ho1 O1 2.329(9) 3 ?
Ho1 O9 2.554(7) 2 ?
Ho1 O9 2.554(7) . ?
Ho1 O9 2.554(7) 3 ?
C1 O1 1.201(12) . ?
C1 O2 1.278(11) . ?
C1 C2 1.541(14) . ?
C2 O5 1.452(12) . ?
C2 C3 1.544(14) . ?
C2 H2 0.9800 . ?
C3 O7 1.386(13) . ?
C3 C4 1.540(15) . ?
C3 H3 0.9800 . ?
C4 O4 1.234(12) . ?
C4 O3 1.259(13) . ?
C5 O5 1.23(2) . ?
C5 O6 1.247(19) . ?
C5 C6 1.55(2) . ?
C6 C11 1.36(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.37(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.42(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.38(3) . ?
C9 C12 1.49(3) . ?
C10 C11 1.403(19) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O8 1.194(18) . ?
C13 O7 1.378(18) . ?
C13 C14 1.475(16) . ?
C14 C15 1.37(2) . ?
C14 C19 1.38(2) . ?
C15 C16 1.411(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(2) . ?
C17 C20 1.529(18) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O9 1.51(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O2 H2A 0.8327 . ?
O4 Ho1 2.297(8) 1_556 ?
O9 H9A 0.9097 . ?

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
O4 Ho1 O4 79.6(3) 3_554 2_554 ?
O4 Ho1 O4 79.6(3) 3_554 1_554 ?
O4 Ho1 O4 79.6(3) 2_554 1_554 ?
O4 Ho1 O1 140.1(4) 3_554 . ?
O4 Ho1 O1 134.4(4) 2_554 . ?
O4 Ho1 O1 86.6(3) 1_554 . ?
O4 Ho1 O1 134.4(4) 3_554 2 ?
O4 Ho1 O1 86.6(3) 2_554 2 ?
O4 Ho1 O1 140.1(4) 1_554 2 ?
O1 Ho1 O1 76.9(3) . 2 ?
O4 Ho1 O1 86.6(3) 3_554 3 ?
O4 Ho1 O1 140.1(4) 2_554 3 ?
O4 Ho1 O1 134.4(4) 1_554 3 ?
O1 Ho1 O1 76.9(3) . 3 ?
O1 Ho1 O1 76.9(3) 2 3 ?
O4 Ho1 O9 70.1(4) 3_554 2 ?
O4 Ho1 O9 140.3(3) 2_554 2 ?
O4 Ho1 O9 70.4(3) 1_554 2 ?
O1 Ho1 O9 70.0(3) . 2 ?
O1 Ho1 O9 133.0(3) 2 2 ?
O1 Ho1 O9 64.0(4) 3 2 ?
O4 Ho1 O9 70.4(3) 3_554 . ?
O4 Ho1 O9 70.1(4) 2_554 . ?
O4 Ho1 O9 140.3(3) 1_554 . ?
O1 Ho1 O9 133.0(3) . . ?
O1 Ho1 O9 64.0(4) 2 . ?
O1 Ho1 O9 70.0(3) 3 . ?
O9 Ho1 O9 119.78(4) 2 . ?
O4 Ho1 O9 140.3(3) 3_554 3 ?
O4 Ho1 O9 70.4(3) 2_554 3 ?
O4 Ho1 O9 70.1(4) 1_554 3 ?
O1 Ho1 O9 64.0(4) . 3 ?
O1 Ho1 O9 70.0(3) 2 3 ?
O1 Ho1 O9 133.0(3) 3 3 ?
O9 Ho1 O9 119.79(4) 2 3 ?
O9 Ho1 O9 119.78(3) . 3 ?
O1 C1 O2 126.8(10) . . ?
O1 C1 C2 115.9(8) . . ?
O2 C1 C2 117.1(9) . . ?
O5 C2 C1 115.0(8) . . ?
O5 C2 C3 106.7(8) . . ?
C1 C2 C3 109.5(9) . . ?
O5 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
O7 C3 C4 114.6(9) . . ?
O7 C3 C2 107.0(8) . . ?
C4 C3 C2 107.5(9) . . ?
O7 C3 H3 109.2 . . ?
C4 C3 H3 109.2 . . ?
C2 C3 H3 109.2 . . ?
O4 C4 O3 128.8(10) . . ?
O4 C4 C3 113.4(10) . . ?
O3 C4 C3 117.8(8) . . ?
O5 C5 O6 127.4(16) . . ?
O5 C5 C6 112.1(12) . . ?
O6 C5 C6 120.5(17) . . ?
C11 C6 C7 121.8(16) . . ?
C11 C6 C5 117.6(11) . . ?
C7 C6 C5 120.4(16) . . ?
C8 C7 C6 118(2) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 121.9(18) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.1(18) . . ?
C10 C9 C12 123(3) . . ?
C8 C9 C12 120(2) . . ?
C9 C10 C11 121.7(18) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 118.9(13) . . ?
C6 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 O7 124.4(11) . . ?
O8 C13 C14 125.4(13) . . ?
O7 C13 C14 110.1(12) . . ?
C15 C14 C19 118.4(13) . . ?
C15 C14 C13 122.7(13) . . ?
C19 C14 C13 119.0(13) . . ?
C14 C15 C16 120.5(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.7(13) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.2(12) . . ?
C16 C17 C20 122.8(15) . . ?
C18 C17 C20 119.0(15) . . ?
C19 C18 C17 120.8(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 121.2(15) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 O1 Ho1 143.8(8) . . ?
C1 O2 H2A 123.1 . . ?
C4 O4 Ho1 149.2(8) . 1_556 ?
C5 O5 C2 116.3(10) . . ?
C13 O7 C3 113.5(10) . . ?
C21 O9 Ho1 134.5(8) . . ?
C21 O9 H9A 101.3 . . ?
Ho1 O9 H9A 123.7 . . ?

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 O5 149.3(11) . . . . ?
O2 C1 C2 O5 -26.3(15) . . . . ?
O1 C1 C2 C3 -90.6(12) . . . . ?
O2 C1 C2 C3 93.8(12) . . . . ?
O5 C2 C3 O7 56.3(10) . . . . ?
C1 C2 C3 O7 -68.8(10) . . . . ?
O5 C2 C3 C4 -67.3(10) . . . . ?
C1 C2 C3 C4 167.7(8) . . . . ?
O7 C3 C4 O4 177.2(11) . . . . ?
C2 C3 C4 O4 -64.1(13) . . . . ?
O7 C3 C4 O3 -3.0(16) . . . . ?
C2 C3 C4 O3 115.7(11) . . . . ?
O5 C5 C6 C11 -8.4(18) . . . . ?
O6 C5 C6 C11 173.1(14) . . . . ?
O5 C5 C6 C7 167.5(15) . . . . ?
O6 C5 C6 C7 -11(2) . . . . ?
C11 C6 C7 C8 0(3) . . . . ?
C5 C6 C7 C8 -176(2) . . . . ?
C6 C7 C8 C9 -2(4) . . . . ?
C7 C8 C9 C10 2(4) . . . . ?
C7 C8 C9 C12 180(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C12 C9 C10 C11 -178(2) . . . . ?
C7 C6 C11 C10 1(3) . . . . ?
C5 C6 C11 C10 177.0(15) . . . . ?
C9 C10 C11 C6 -1(3) . . . . ?
O8 C13 C14 C15 -171.3(16) . . . . ?
O7 C13 C14 C15 9(2) . . . . ?
O8 C13 C14 C19 8(3) . . . . ?
O7 C13 C14 C19 -172.2(16) . . . . ?
C19 C14 C15 C16 -5(3) . . . . ?
C13 C14 C15 C16 174.3(15) . . . . ?
C14 C15 C16 C17 4(3) . . . . ?
C15 C16 C17 C18 -2(3) . . . . ?
C15 C16 C17 C20 176.9(17) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C20 C17 C18 C19 -179(2) . . . . ?
C17 C18 C19 C14 -1(4) . . . . ?
C15 C14 C19 C18 3(3) . . . . ?
C13 C14 C19 C18 -176(2) . . . . ?
O2 C1 O1 Ho1 50(2) . . . . ?
C2 C1 O1 Ho1 -124.6(11) . . . . ?
O3 C4 O4 Ho1 15(3) . . . 1_556 ?
C3 C4 O4 Ho1 -165.2(12) . . . 1_556 ?
O6 C5 O5 C2 1.7(19) . . . . ?
C6 C5 O5 C2 -176.8(9) . . . . ?
C1 C2 O5 C5 -70.5(12) . . . . ?
C3 C2 O5 C5 167.9(10) . . . . ?
O8 C13 O7 C3 -3.6(19) . . . . ?
C14 C13 O7 C3 176.1(11) . . . . ?
C4 C3 O7 C13 -75.5(13) . . . . ?
C2 C3 O7 C13 165.5(10) . . . . ?

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
C21 H21B O8 0.96 2.64 3.47(2) 145.3 2_554
O2 H2A O3 0.83 1.61 2.436(12) 175.6 1_554
O9 H9A O6 0.91 2.12 2.929(15) 147.1 3

_refine_diff_density_max         2.361
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.243

