# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_pentamer
_database_code_depnum_ccdc_archive 'CCDC 2173799'
loop_
_audit_author_name
_audit_author_address
'Yasuhide Inokuma'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H52 O10'
_chemical_formula_sum            'C35 H52 O10'
_chemical_formula_weight         632.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   10.4486(3)
_cell_length_b                   8.0259(2)
_cell_length_c                   41.6406(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3491.96(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11819
_cell_measurement_theta_min      4.2120
_cell_measurement_theta_max      73.9630

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.42126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33788
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_full        67.494
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             5956
_reflns_number_gt                5027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    0.889

_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       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.2931P)²+3.0700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5956
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1315
_refine_ls_wR_factor_ref         0.4120
_refine_ls_wR_factor_gt          0.4029
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_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 0.5681(15) 0.2600(16) 0.2828(3) 0.091(4) Uani 1 1 d . . . . .
H1 H 0.488009 0.308087 0.274769 0.136 Uiso 1 1 calc R U . . .
H2 H 0.554344 0.214232 0.304311 0.136 Uiso 1 1 calc R U . . .
H3 H 0.596188 0.170989 0.268293 0.136 Uiso 1 1 calc R U . . .
C2 C 0.6665(10) 0.3899(16) 0.2842(3) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.6637(10) 0.5129(12) 0.3109(3) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.6816(9) 0.4272(12) 0.3437(2) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.8053(9) 0.3250(12) 0.3467(2) 0.056(2) Uani 1 1 d . . . . .
H37 H 0.813858 0.251003 0.327851 0.068 Uiso 1 1 calc R U . . .
H38 H 0.879690 0.401499 0.346939 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8065(10) 0.2206(13) 0.3771(2) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.892249 0.169959 0.379615 0.070 Uiso 1 1 calc R U . . .
H40 H 0.791629 0.294458 0.395764 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7071(10) 0.0839(12) 0.3773(2) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.7023(9) -0.0296(12) 0.4068(2) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.6881(7) 0.0710(11) 0.4370(2) 0.0463(18) Uani 1 1 d . . . . .
C10 C 0.5764(9) 0.1894(11) 0.4389(2) 0.051(2) Uani 1 1 d . . . . .
H41 H 0.496008 0.124339 0.437794 0.062 Uiso 1 1 calc R U . . .
H42 H 0.578625 0.264175 0.419977 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5747(8) 0.2949(11) 0.4691(2) 0.0477(18) Uani 1 1 d . . . . .
H43 H 0.491130 0.352591 0.470575 0.057 Uiso 1 1 calc R U . . .
H44 H 0.582116 0.220497 0.488006 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6786(8) 0.4215(11) 0.47061(19) 0.0428(18) Uani 1 1 d . . . . .
C13 C 0.6895(9) 0.5287(8) 0.5007(3) 0.0476(16) Uani 1 1 d . . . . .
C14 C 0.6973(8) 0.4219(11) 0.5313(2) 0.0428(18) Uani 1 1 d . . . . .
C15 C 0.8074(8) 0.2963(11) 0.5323(2) 0.0468(19) Uani 1 1 d . . . . .
H45 H 0.803043 0.223952 0.513068 0.056 Uiso 1 1 calc R U . . .
H46 H 0.889901 0.356775 0.531746 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8017(9) 0.1889(12) 0.5623(2) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.879662 0.118863 0.563196 0.063 Uiso 1 1 calc R U . . .
H48 H 0.802537 0.262569 0.581384 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6866(10) 0.0778(10) 0.5642(2) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.6725(12) -0.0305(11) 0.5953(2) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.6719(13) 0.0920(13) 0.6246(2) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.5742(11) 0.2258(13) 0.6246(2) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.488323 0.174383 0.622853 0.073 Uiso 1 1 calc R U . . .
H50 H 0.587080 0.296559 0.605385 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5776(10) 0.3342(14) 0.6540(3) 0.067(3) Uani 1 1 d . . . . .
H51 H 0.504168 0.411982 0.653171 0.080 Uiso 1 1 calc R U . . .
H52 H 0.566613 0.262772 0.673159 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6971(9) 0.4326(12) 0.6577(2) 0.056(2) Uani 1 1 d . . . . .
C23 C 0.7221(10) 0.5238(12) 0.6894(2) 0.060(2) Uani 1 1 d . . . . .
C24 C 0.7146(11) 0.3981(16) 0.7170(3) 0.072(3) Uani 1 1 d . . . . .
C25 C 0.8212(16) 0.2697(19) 0.7179(3) 0.100(5) Uani 1 1 d . . . . .
H4 H 0.876652 0.291131 0.736380 0.151 Uiso 1 1 calc R U . . .
H5 H 0.871636 0.277003 0.698065 0.151 Uiso 1 1 calc R U . . .
H6 H 0.784108 0.157910 0.719693 0.151 Uiso 1 1 calc R U . . .
C26 C 0.7743(11) 0.6466(17) 0.3079(3) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.761175 0.713116 0.288399 0.108 Uiso 1 1 calc R U . . .
H8 H 0.857130 0.589633 0.306588 0.108 Uiso 1 1 calc R U . . .
H9 H 0.773140 0.719722 0.326692 0.108 Uiso 1 1 calc R U . . .
C27 C 0.5399(9) 0.6079(15) 0.3111(3) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.469342 0.531864 0.316205 0.105 Uiso 1 1 calc R U . . .
H11 H 0.525485 0.657584 0.289910 0.105 Uiso 1 1 calc R U . . .
H12 H 0.543969 0.696144 0.327330 0.105 Uiso 1 1 calc R U . . .
C28 C 0.8261(14) -0.1330(14) 0.4071(3) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.899014 -0.060044 0.411709 0.116 Uiso 1 1 calc R U . . .
H14 H 0.838119 -0.185600 0.386059 0.116 Uiso 1 1 calc R U . . .
H15 H 0.820127 -0.219297 0.423668 0.116 Uiso 1 1 calc R U . . .
C29 C 0.5888(12) -0.1463(13) 0.4035(3) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.599856 -0.215810 0.384329 0.108 Uiso 1 1 calc R U . . .
H17 H 0.510046 -0.080904 0.401448 0.108 Uiso 1 1 calc R U . . .
H18 H 0.583271 -0.217667 0.422533 0.108 Uiso 1 1 calc R U . . .
C30 C 0.8120(11) 0.6383(11) 0.4990(3) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.804447 0.717247 0.481172 0.087 Uiso 1 1 calc R U . . .
H20 H 0.886922 0.566936 0.495643 0.087 Uiso 1 1 calc R U . . .
H21 H 0.821833 0.699724 0.519206 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5699(9) 0.6399(10) 0.5013(2) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.584756 0.734825 0.515651 0.080 Uiso 1 1 calc R U . . .
H23 H 0.496647 0.575293 0.509112 0.080 Uiso 1 1 calc R U . . .
H24 H 0.551965 0.680699 0.479589 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7851(17) -0.1483(15) 0.5974(3) 0.089(4) Uani 1 1 d . . . . .
H25 H 0.864584 -0.083880 0.598918 0.134 Uiso 1 1 calc R U . . .
H26 H 0.787676 -0.218514 0.578152 0.134 Uiso 1 1 calc R U . . .
H27 H 0.776088 -0.218746 0.616474 0.134 Uiso 1 1 calc R U . . .
C33 C 0.5450(16) -0.1238(14) 0.5945(3) 0.091(4) Uani 1 1 d . . . . .
H28 H 0.539941 -0.190612 0.574823 0.136 Uiso 1 1 calc R U . . .
H29 H 0.474410 -0.043521 0.594895 0.136 Uiso 1 1 calc R U . . .
H30 H 0.539032 -0.197238 0.613233 0.136 Uiso 1 1 calc R U . . .
C34 C 0.6201(13) 0.6531(15) 0.6935(3) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.536624 0.598401 0.695570 0.122 Uiso 1 1 calc R U . . .
H32 H 0.619403 0.727047 0.674815 0.122 Uiso 1 1 calc R U . . .
H33 H 0.637478 0.718384 0.712942 0.122 Uiso 1 1 calc R U . . .
C35 C 0.8540(14) 0.603(2) 0.6885(3) 0.089(4) Uani 1 1 d . . . . .
H34 H 0.869715 0.662054 0.708692 0.133 Uiso 1 1 calc R U . . .
H35 H 0.858459 0.681859 0.670554 0.133 Uiso 1 1 calc R U . . .
H36 H 0.918851 0.516072 0.685598 0.133 Uiso 1 1 calc R U . . .
O1 O 0.7530(10) 0.3953(12) 0.2638(2) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.6093(7) 0.4409(8) 0.36583(16) 0.0583(16) Uani 1 1 d . . . . .
O3 O 0.6382(8) 0.0589(8) 0.35452(16) 0.0647(18) Uani 1 1 d . . . . .
O4 O 0.7617(6) 0.0572(8) 0.45977(17) 0.0562(16) Uani 1 1 d . . . . .
O5 O 0.7586(6) 0.4405(8) 0.44857(14) 0.0547(16) Uani 1 1 d . . . . .
O6 O 0.6250(6) 0.4414(7) 0.55348(15) 0.0539(16) Uani 1 1 d . . . . .
O7 O 0.6149(7) 0.0574(8) 0.54233(15) 0.0602(18) Uani 1 1 d . . . . .
O8 O 0.7407(8) 0.0666(10) 0.64722(18) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.7739(6) 0.4436(8) 0.63553(16) 0.0579(16) Uani 1 1 d . . . . .
O10 O 0.6316(10) 0.4069(15) 0.7373(2) 0.109(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.465(17) . ?
C2 O1 1.239(13) . ?
C2 C3 1.488(16) . ?
C3 C27 1.502(12) . ?
C3 C4 1.540(14) . ?
C3 C26 1.582(14) . ?
C4 O2 1.198(11) . ?
C4 C5 1.536(13) . ?
C5 C6 1.516(13) . ?
C6 C7 1.511(15) . ?
C7 O3 1.208(12) . ?
C7 C8 1.530(14) . ?
C8 C9 1.502(14) . ?
C8 C29 1.517(13) . ?
C8 C28 1.537(14) . ?
C9 O4 1.226(10) . ?
C9 C10 1.507(12) . ?
C10 C11 1.518(11) . ?
C11 C12 1.489(11) . ?
C12 O5 1.250(10) . ?
C12 C13 1.523(13) . ?
C13 C31 1.537(12) . ?
C13 C14 1.540(13) . ?
C13 C30 1.554(12) . ?
C14 O6 1.203(10) . ?
C14 C15 1.530(12) . ?
C15 C16 1.520(11) . ?
C16 C17 1.499(13) . ?
C17 O7 1.190(11) . ?
C17 C18 1.565(12) . ?
C18 C32 1.512(17) . ?
C18 C33 1.529(18) . ?
C18 C19 1.567(14) . ?
C19 O8 1.203(13) . ?
C19 C20 1.481(16) . ?
C20 C21 1.502(14) . ?
C21 C22 1.486(14) . ?
C22 O9 1.228(11) . ?
C22 C23 1.531(14) . ?
C23 C34 1.498(15) . ?
C23 C35 1.517(15) . ?
C23 C24 1.530(15) . ?
C24 O10 1.212(14) . ?
C24 C25 1.518(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C1 120.6(11) . . ?
O1 C2 C3 120.2(11) . . ?
C1 C2 C3 119.2(9) . . ?
C2 C3 C27 111.0(9) . . ?
C2 C3 C4 111.3(8) . . ?
C27 C3 C4 109.0(8) . . ?
C2 C3 C26 112.1(9) . . ?
C27 C3 C26 106.6(9) . . ?
C4 C3 C26 106.5(8) . . ?
O2 C4 C5 121.1(8) . . ?
O2 C4 C3 124.4(9) . . ?
C5 C4 C3 114.5(8) . . ?
C6 C5 C4 111.8(7) . . ?
C7 C6 C5 113.7(8) . . ?
O3 C7 C6 121.7(9) . . ?
O3 C7 C8 120.8(9) . . ?
C6 C7 C8 117.4(8) . . ?
C9 C8 C29 109.4(8) . . ?
C9 C8 C7 110.8(7) . . ?
C29 C8 C7 108.7(8) . . ?
C9 C8 C28 111.5(8) . . ?
C29 C8 C28 109.0(9) . . ?
C7 C8 C28 107.4(8) . . ?
O4 C9 C8 122.5(8) . . ?
O4 C9 C10 120.2(8) . . ?
C8 C9 C10 117.3(7) . . ?
C9 C10 C11 113.8(7) . . ?
C12 C11 C10 114.0(7) . . ?
O5 C12 C11 122.7(7) . . ?
O5 C12 C13 119.0(7) . . ?
C11 C12 C13 118.3(7) . . ?
C12 C13 C31 106.4(8) . . ?
C12 C13 C14 111.8(5) . . ?
C31 C13 C14 110.6(8) . . ?
C12 C13 C30 110.2(8) . . ?
C31 C13 C30 110.0(6) . . ?
C14 C13 C30 108.0(8) . . ?
O6 C14 C15 122.5(7) . . ?
O6 C14 C13 122.0(8) . . ?
C15 C14 C13 115.3(7) . . ?
C16 C15 C14 111.5(7) . . ?
C17 C16 C15 114.3(7) . . ?
O7 C17 C16 123.1(8) . . ?
O7 C17 C18 119.8(8) . . ?
C16 C17 C18 116.7(8) . . ?
C32 C18 C33 111.9(10) . . ?
C32 C18 C17 108.8(9) . . ?
C33 C18 C17 109.6(8) . . ?
C32 C18 C19 110.5(10) . . ?
C33 C18 C19 108.7(9) . . ?
C17 C18 C19 107.2(7) . . ?
O8 C19 C20 122.3(9) . . ?
O8 C19 C18 120.1(10) . . ?
C20 C19 C18 117.2(9) . . ?
C19 C20 C21 113.8(9) . . ?
C22 C21 C20 114.5(8) . . ?
O9 C22 C21 120.5(9) . . ?
O9 C22 C23 120.2(9) . . ?
C21 C22 C23 119.3(8) . . ?
C34 C23 C35 111.1(11) . . ?
C34 C23 C24 109.5(9) . . ?
C35 C23 C24 110.0(9) . . ?
C34 C23 C22 108.0(9) . . ?
C35 C23 C22 109.5(8) . . ?
C24 C23 C22 108.8(8) . . ?
O10 C24 C25 123.2(11) . . ?
O10 C24 C23 121.4(11) . . ?
C25 C24 C23 115.3(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 C2 C3 C27 122.5(12) . . . . ?
C1 C2 C3 C27 -59.1(14) . . . . ?
O1 C2 C3 C4 -115.8(12) . . . . ?
C1 C2 C3 C4 62.6(13) . . . . ?
O1 C2 C3 C26 3.4(15) . . . . ?
C1 C2 C3 C26 -178.2(10) . . . . ?
C2 C3 C4 O2 -125.2(10) . . . . ?
C27 C3 C4 O2 -2.4(13) . . . . ?
C26 C3 C4 O2 112.3(10) . . . . ?
C2 C3 C4 C5 57.2(10) . . . . ?
C27 C3 C4 C5 180.0(8) . . . . ?
C26 C3 C4 C5 -65.3(10) . . . . ?
O2 C4 C5 C6 12.1(13) . . . . ?
C3 C4 C5 C6 -170.2(8) . . . . ?
C4 C5 C6 C7 66.6(10) . . . . ?
C5 C6 C7 O3 2.8(13) . . . . ?
C5 C6 C7 C8 179.2(8) . . . . ?
O3 C7 C8 C9 -129.1(9) . . . . ?
C6 C7 C8 C9 54.5(10) . . . . ?
O3 C7 C8 C29 -8.9(12) . . . . ?
C6 C7 C8 C29 174.7(8) . . . . ?
O3 C7 C8 C28 108.9(11) . . . . ?
C6 C7 C8 C28 -67.5(11) . . . . ?
C29 C8 C9 O4 114.2(9) . . . . ?
C7 C8 C9 O4 -126.0(9) . . . . ?
C28 C8 C9 O4 -6.4(13) . . . . ?
C29 C8 C9 C10 -64.3(11) . . . . ?
C7 C8 C9 C10 55.5(10) . . . . ?
C28 C8 C9 C10 175.1(9) . . . . ?
O4 C9 C10 C11 5.6(12) . . . . ?
C8 C9 C10 C11 -175.9(7) . . . . ?
C9 C10 C11 C12 69.2(9) . . . . ?
C10 C11 C12 O5 1.1(12) . . . . ?
C10 C11 C12 C13 -177.2(7) . . . . ?
O5 C12 C13 C31 114.6(9) . . . . ?
C11 C12 C13 C31 -67.0(9) . . . . ?
O5 C12 C13 C14 -124.6(8) . . . . ?
C11 C12 C13 C14 53.8(10) . . . . ?
O5 C12 C13 C30 -4.6(11) . . . . ?
C11 C12 C13 C30 173.8(8) . . . . ?
C12 C13 C14 O6 -125.8(8) . . . . ?
C31 C13 C14 O6 -7.4(11) . . . . ?
C30 C13 C14 O6 112.9(9) . . . . ?
C12 C13 C14 C15 57.3(10) . . . . ?
C31 C13 C14 C15 175.6(7) . . . . ?
C30 C13 C14 C15 -64.0(9) . . . . ?
O6 C14 C15 C16 7.0(11) . . . . ?
C13 C14 C15 C16 -176.1(7) . . . . ?
C14 C15 C16 C17 64.9(9) . . . . ?
C15 C16 C17 O7 9.9(12) . . . . ?
C15 C16 C17 C18 -177.5(7) . . . . ?
O7 C17 C18 C32 110.6(11) . . . . ?
C16 C17 C18 C32 -62.3(11) . . . . ?
O7 C17 C18 C33 -12.1(13) . . . . ?
C16 C17 C18 C33 175.1(9) . . . . ?
O7 C17 C18 C19 -129.9(10) . . . . ?
C16 C17 C18 C19 57.3(11) . . . . ?
C32 C18 C19 O8 -12.1(15) . . . . ?
C33 C18 C19 O8 111.0(12) . . . . ?
C17 C18 C19 O8 -130.5(11) . . . . ?
C32 C18 C19 C20 174.6(10) . . . . ?
C33 C18 C19 C20 -62.3(12) . . . . ?
C17 C18 C19 C20 56.1(12) . . . . ?
O8 C19 C20 C21 5.1(16) . . . . ?
C18 C19 C20 C21 178.2(9) . . . . ?
C19 C20 C21 C22 64.3(12) . . . . ?
C20 C21 C22 O9 12.1(14) . . . . ?
C20 C21 C22 C23 -169.5(9) . . . . ?
O9 C22 C23 C34 114.9(10) . . . . ?
C21 C22 C23 C34 -63.6(12) . . . . ?
O9 C22 C23 C35 -6.1(13) . . . . ?
C21 C22 C23 C35 175.4(11) . . . . ?
O9 C22 C23 C24 -126.3(10) . . . . ?
C21 C22 C23 C24 55.2(12) . . . . ?
C34 C23 C24 O10 3.1(17) . . . . ?
C35 C23 C24 O10 125.4(14) . . . . ?
C22 C23 C24 O10 -114.7(13) . . . . ?
C34 C23 C24 C25 -173.9(11) . . . . ?
C35 C23 C24 C25 -51.6(15) . . . . ?
C22 C23 C24 C25 68.3(14) . . . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.501
_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_hexamer
_database_code_depnum_ccdc_archive 'CCDC 2173800'
loop_
_audit_author_name
_audit_author_address
'Yasuhide Inokuma'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_hexamer             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Obtained crystals were very small and mostly diffracted quite weakly
at high angle.  Although we have made multiple attempts to get good quality crystals under
several crystallization conditions including annealing crystals at various temperatures, 
better data were not obtained. Therefore, current data is 
reported as the best result.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 O12'
_chemical_formula_sum            'C42 H62 O12'
_chemical_formula_weight         758.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

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

_cell_length_a                   48.930(9)
_cell_length_b                   8.2077(17)
_cell_length_c                   10.3345(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4150.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1032
_cell_measurement_theta_min      5.4610
_cell_measurement_theta_max      50.7310

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_T_min  0.42491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            3983
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.613
_diffrn_reflns_theta_max         51.377
_diffrn_reflns_theta_full        51.377
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.832
_reflns_number_total             1893
_reflns_number_gt                1050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_max     0.668
_reflns_Friedel_fraction_full    0.668

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1893
_refine_ls_number_parameters     251
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.2158
_refine_ls_R_factor_gt           0.1571
_refine_ls_wR_factor_ref         0.4353
_refine_ls_wR_factor_gt          0.3731
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_restrained_S_all      1.608
_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 0.2761(5) 0.457(5) 0.376(4) 0.194(18) Uani 1 1 d D . . . .
H32 H 0.258412 0.456833 0.331486 0.290 Uiso 1 1 calc R U . . .
H33 H 0.290642 0.432544 0.313558 0.290 Uiso 1 1 calc R U . . .
H34 H 0.279343 0.564516 0.414217 0.290 Uiso 1 1 calc R U . . .
C2 C 0.2760(6) 0.328(3) 0.482(4) 0.136(9) Uani 1 1 d D . . . .
O1 O 0.2581(4) 0.312(3) 0.566(2) 0.187(11) Uani 1 1 d . . . . .
C3 C 0.3010(5) 0.217(3) 0.476(2) 0.116(8) Uani 1 1 d D . . . .
C4 C 0.2997(6) 0.095(3) 0.585(3) 0.133(10) Uani 1 1 d D . . . .
H4 H 0.284229 0.021183 0.571645 0.200 Uiso 1 1 calc R U . . .
H5 H 0.297420 0.152152 0.667872 0.200 Uiso 1 1 calc R U . . .
H6 H 0.316717 0.031574 0.587489 0.200 Uiso 1 1 calc R U . . .
O2 O 0.3460(3) 0.3092(17) 0.4175(18) 0.099(5) Uani 1 1 d . . . . .
C5 C 0.3004(6) 0.142(4) 0.343(2) 0.135(9) Uani 1 1 d D . . . .
H35 H 0.317761 0.087085 0.325860 0.202 Uiso 1 1 calc R U . . .
H36 H 0.297565 0.228154 0.278069 0.202 Uiso 1 1 calc R U . . .
H37 H 0.285391 0.063452 0.337623 0.202 Uiso 1 1 calc R U . . .
C6 C 0.3262(5) 0.321(3) 0.496(3) 0.107(8) Uani 1 1 d D . . . .
C7 C 0.3292(5) 0.431(2) 0.6101(19) 0.097(9) Uani 1 1 d D . . . .
H22 H 0.327920 0.363904 0.689330 0.116 Uiso 1 1 calc R U . . .
H23 H 0.313475 0.507166 0.610762 0.116 Uiso 1 1 calc R U . . .
C8 C 0.3557(4) 0.534(2) 0.619(2) 0.084(8) Uani 1 1 d D . . . .
H24 H 0.356407 0.590457 0.703175 0.101 Uiso 1 1 calc R U . . .
H25 H 0.371796 0.460936 0.612821 0.101 Uiso 1 1 calc R U . . .
C9 C 0.3568(4) 0.659(3) 0.509(2) 0.086(8) Uani 1 1 d D . . . .
O3 O 0.3368(3) 0.6851(19) 0.441(2) 0.103(6) Uani 1 1 d . . . . .
C10 C 0.3807(3) 0.774(2) 0.5068(19) 0.070(8) Uani 1 1 d D . . . .
C11 C 0.3813(5) 0.872(3) 0.633(3) 0.133(13) Uani 1 1 d D . . . .
H10 H 0.365363 0.944109 0.635969 0.200 Uiso 1 1 calc R U . . .
H11 H 0.398049 0.937292 0.635653 0.200 Uiso 1 1 calc R U . . .
H12 H 0.380895 0.797278 0.706488 0.200 Uiso 1 1 calc R U . . .
C12 C 0.3780(4) 0.886(3) 0.391(2) 0.086(8) Uani 1 1 d D . . . .
H13 H 0.376204 0.820970 0.311637 0.128 Uiso 1 1 calc R U . . .
H14 H 0.394229 0.955522 0.384279 0.128 Uiso 1 1 calc R U . . .
H15 H 0.361711 0.954874 0.400863 0.128 Uiso 1 1 calc R U . . .
C13 C 0.4061(3) 0.670(2) 0.488(2) 0.066(6) Uani 1 1 d D . . . .
O4 O 0.4249(3) 0.6900(15) 0.5685(12) 0.066(4) Uani 1 1 d . . . . .
C14 C 0.4079(4) 0.555(2) 0.3758(19) 0.071(7) Uani 1 1 d D . . . .
H26 H 0.392017 0.480288 0.377810 0.086 Uiso 1 1 calc R U . . .
H27 H 0.406938 0.618312 0.294182 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4336(3) 0.4586(19) 0.3778(15) 0.046(5) Uani 1 1 d D . . . .
H28 H 0.449192 0.533308 0.391030 0.056 Uiso 1 1 calc R U . . .
H29 H 0.435971 0.405128 0.292714 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4340(4) 0.328(2) 0.4836(19) 0.054(5) Uani 1 1 d D . . . .
O5 O 0.4157(3) 0.3149(14) 0.5616(12) 0.056(4) Uani 1 1 d . . . . .
C17 C 0.4600(4) 0.2232(14) 0.4903(16) 0.040(4) Uani 1 1 d D . . . .
C18 C 0.4596(4) 0.110(2) 0.611(2) 0.081(9) Uani 1 1 d D . . . .
H16 H 0.477455 0.057429 0.620174 0.122 Uiso 1 1 calc R U . . .
H17 H 0.445443 0.026998 0.599613 0.122 Uiso 1 1 calc R U . . .
H18 H 0.455657 0.174991 0.688077 0.122 Uiso 1 1 calc R U . . .
C19 C 0.4613(3) 0.116(3) 0.3679(15) 0.049(6) Uani 1 1 d D . . . .
H19 H 0.462844 0.185267 0.291198 0.074 Uiso 1 1 calc R U . . .
H20 H 0.444646 0.049936 0.361938 0.074 Uiso 1 1 calc R U . . .
H21 H 0.477253 0.043742 0.373002 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4858(3) 0.3266(19) 0.4959(14) 0.034(4) Uani 1 1 d D . . . .
O6 O 0.5052(3) 0.3096(14) 0.4293(13) 0.053(4) Uani 1 1 d . . . . .
C21 C 0.4869(3) 0.4428(15) 0.6100(14) 0.042(5) Uani 1 1 d D . . . .
H30 H 0.486632 0.378643 0.691090 0.050 Uiso 1 1 calc R U . . .
H31 H 0.470292 0.511890 0.608914 0.050 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
C1 C2 1.53(2) . ?
C2 O1 1.23(3) . ?
C2 C3 1.52(2) . ?
C3 C5 1.512(19) . ?
C3 C6 1.512(19) . ?
C3 C4 1.513(19) . ?
O2 C6 1.27(2) . ?
C6 C7 1.494(19) . ?
C7 C8 1.55(3) . ?
C8 C9 1.530(18) . ?
C9 O3 1.22(2) . ?
C9 C10 1.502(18) . ?
C10 C13 1.521(16) . ?
C10 C12 1.521(17) . ?
C10 C11 1.528(19) . ?
C13 O4 1.25(2) . ?
C13 C14 1.498(18) . ?
C14 C15 1.49(2) . ?
C15 C16 1.528(17) . ?
C16 O5 1.21(2) . ?
C16 C17 1.541(16) . ?
C17 C20 1.521(16) . ?
C17 C19 1.543(16) . ?
C17 C18 1.551(17) . ?
C20 O6 1.181(18) . ?
C20 C21 1.517(16) . ?
C21 C21 1.59(3) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C3 122(3) . . ?
O1 C2 C1 125(3) . . ?
C3 C2 C1 112(3) . . ?
C5 C3 C6 112(2) . . ?
C5 C3 C4 114(2) . . ?
C6 C3 C4 108(2) . . ?
C5 C3 C2 105(2) . . ?
C6 C3 C2 108(2) . . ?
C4 C3 C2 109(2) . . ?
O2 C6 C7 118(2) . . ?
O2 C6 C3 120(2) . . ?
C7 C6 C3 122(2) . . ?
C6 C7 C8 117(2) . . ?
C9 C8 C7 110.5(18) . . ?
O3 C9 C10 120.1(19) . . ?
O3 C9 C8 121.3(19) . . ?
C10 C9 C8 117.4(19) . . ?
C9 C10 C13 106.8(15) . . ?
C9 C10 C12 109.0(17) . . ?
C13 C10 C12 108.1(17) . . ?
C9 C10 C11 109.4(17) . . ?
C13 C10 C11 112.7(17) . . ?
C12 C10 C11 110.7(16) . . ?
O4 C13 C14 123.8(17) . . ?
O4 C13 C10 116.3(17) . . ?
C14 C13 C10 119.9(17) . . ?
C15 C14 C13 111.9(16) . . ?
C14 C15 C16 113.2(15) . . ?
O5 C16 C15 122.1(16) . . ?
O5 C16 C17 122.0(16) . . ?
C15 C16 C17 115.8(15) . . ?
C20 C17 C16 112.0(10) . . ?
C20 C17 C19 108.4(14) . . ?
C16 C17 C19 108.5(15) . . ?
C20 C17 C18 108.3(14) . . ?
C16 C17 C18 111.1(14) . . ?
C19 C17 C18 108.4(11) . . ?
O6 C20 C21 119.9(15) . . ?
O6 C20 C17 125.4(15) . . ?
C21 C20 C17 114.1(13) . . ?
C20 C21 C21 113.5(12) . 2_665 ?

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 C2 C3 C5 123(3) . . . . ?
C1 C2 C3 C5 -58(3) . . . . ?
O1 C2 C3 C6 -118(3) . . . . ?
C1 C2 C3 C6 62(3) . . . . ?
O1 C2 C3 C4 -1(4) . . . . ?
C1 C2 C3 C4 179(3) . . . . ?
C5 C3 C6 O2 -15(4) . . . . ?
C4 C3 C6 O2 112(3) . . . . ?
C2 C3 C6 O2 -130(3) . . . . ?
C5 C3 C6 C7 169(2) . . . . ?
C4 C3 C6 C7 -65(3) . . . . ?
C2 C3 C6 C7 54(3) . . . . ?
O2 C6 C7 C8 5(3) . . . . ?
C3 C6 C7 C8 -179(2) . . . . ?
C6 C7 C8 C9 66(2) . . . . ?
C7 C8 C9 O3 10(3) . . . . ?
C7 C8 C9 C10 177.4(18) . . . . ?
O3 C9 C10 C13 -130(2) . . . . ?
C8 C9 C10 C13 63(2) . . . . ?
O3 C9 C10 C12 -13(3) . . . . ?
C8 C9 C10 C12 179.4(19) . . . . ?
O3 C9 C10 C11 108(3) . . . . ?
C8 C9 C10 C11 -59(2) . . . . ?
C9 C10 C13 O4 -127(2) . . . . ?
C12 C10 C13 O4 116(2) . . . . ?
C11 C10 C13 O4 -7(3) . . . . ?
C9 C10 C13 C14 55(3) . . . . ?
C12 C10 C13 C14 -62(2) . . . . ?
C11 C10 C13 C14 174.8(19) . . . . ?
O4 C13 C14 C15 5(3) . . . . ?
C10 C13 C14 C15 -177.0(17) . . . . ?
C13 C14 C15 C16 72(2) . . . . ?
C14 C15 C16 O5 -4(3) . . . . ?
C14 C15 C16 C17 179.7(16) . . . . ?
O5 C16 C17 C20 -124.0(18) . . . . ?
C15 C16 C17 C20 52(2) . . . . ?
O5 C16 C17 C19 116(2) . . . . ?
C15 C16 C17 C19 -67.7(19) . . . . ?
O5 C16 C17 C18 -3(2) . . . . ?
C15 C16 C17 C18 173.2(16) . . . . ?
C16 C17 C20 O6 -130.2(18) . . . . ?
C19 C17 C20 O6 -11(2) . . . . ?
C18 C17 C20 O6 106.9(19) . . . . ?
C16 C17 C20 C21 59(2) . . . . ?
C19 C17 C20 C21 178.2(14) . . . . ?
C18 C17 C20 C21 -64.4(17) . . . . ?
O6 C20 C21 C21 12(2) . . . 2_665 ?
C17 C20 C21 C21 -176.7(13) . . . 2_665 ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.164

