# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_15c1627b_3rd
_database_code_depnum_ccdc_archive 'CCDC 2104603'
loop_
_audit_author_name
_audit_author_address
'Hiroto Kaku'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H34 O13, H2 O'
_chemical_formula_sum            'C34 H36 O14'
_chemical_formula_iupac          ?
_chemical_formula_weight         668.65
_chemical_absolute_configuration syn

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2753(13)
_cell_length_b                   15.0618(19)
_cell_length_c                   19.894(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3078.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3873
_cell_measurement_theta_min      2.2302
_cell_measurement_theta_max      26.7005
_cell_measurement_temperature    100(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368

_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18486
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             7121
_reflns_number_gt                5678
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1030
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_number_reflns         7121
_refine_ls_number_parameters     448
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.2800P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1996 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(6)

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'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O14_1 0.3632(3) 0.00152(18) 0.33678(15) 0.0470(7) Uani d . . D 1 . .
H H101_1 0.421(3) 0.0404(16) 0.3603(14) 0.071 Uiso d U . D 1 . .
H H102_1 0.326(3) 0.0380(16) 0.3022(13) 0.071 Uiso d U . D 1 . .
O O4_1 0.4432(2) 0.15368(13) 0.71099(10) 0.0178(5) Uani d . . . 1 . .
O O1_1 0.5607(2) 0.66526(14) 0.51433(11) 0.0230(5) Uani d . . . 1 . .
O O13_1 1.1204(2) 0.24726(14) 0.84674(11) 0.0236(5) Uani d . . . 1 . .
O O9_1 1.0225(2) 0.04624(14) 0.64559(11) 0.0222(5) Uani d . . . 1 . .
O O10_1 0.8967(2) 0.23299(14) 0.82555(10) 0.0220(5) Uani d . . . 1 . .
O O5_1 0.6889(2) 0.35831(14) 0.55591(12) 0.0244(5) Uani d . . . 1 . .
O O8_1 0.8792(2) 0.02786(14) 0.54283(10) 0.0235(5) Uani d . . . 1 . .
H H8_1 0.9439 0.0197 0.5679 0.035 Uiso calc U . R 1 . .
O O7_1 0.5330(2) 0.08194(15) 0.44138(11) 0.0249(5) Uani d . . . 1 . .
O O2_1 0.3202(2) 0.56240(14) 0.66383(11) 0.0251(5) Uani d . . . 1 . .
O O6_1 0.3672(2) 0.01727(14) 0.74029(11) 0.0250(5) Uani d . . . 1 . .
O O3_1 0.2200(2) 0.42961(14) 0.72596(12) 0.0280(6) Uani d . . . 1 . .
H H3_1 0.2264 0.4827 0.7134 0.042 Uiso calc U . R 1 . .
O O12_1 0.3728(2) 0.13598(15) 0.55133(10) 0.0223(5) Uani d . . . 1 . .
H H12_1 0.3129 0.1327 0.5227 0.033 Uiso calc U . R 1 . .
O O11_1 0.7088(3) 0.29262(18) 0.75029(13) 0.0406(7) Uani d . . . 1 . .
C C7_1 0.4276(3) 0.2409(2) 0.69506(14) 0.0164(6) Uani d . . . 1 . .
C C8_1 0.5254(3) 0.27617(19) 0.65277(14) 0.0144(6) Uani d . . . 1 . .
C C21_1 0.9425(3) 0.09914(19) 0.67068(15) 0.0176(6) Uani d . . . 1 . .
C C20_1 0.8238(3) 0.12517(19) 0.63446(15) 0.0156(6) Uani d . . . 1 . .
C C27_1 0.5955(3) 0.16745(19) 0.56528(14) 0.0152(6) Uani d . . . 1 . .
C C9_1 0.5172(3) 0.36523(19) 0.63495(14) 0.0159(6) Uani d . . . 1 . .
C C10_1 0.6105(3) 0.40439(19) 0.58609(14) 0.0161(6) Uani d . . . 1 . .
C C26_1 0.6246(3) 0.21200(19) 0.62639(14) 0.0147(6) Uani d . . . 1 . .
C C3_1 0.4097(3) 0.5144(2) 0.64209(15) 0.0175(6) Uani d . . . 1 . .
C C11_1 0.6020(3) 0.50045(19) 0.57016(14) 0.0164(6) Uani d . . . 1 . .
C C4_1 0.4165(3) 0.41988(19) 0.66016(14) 0.0157(6) Uani d . . . 1 . .
C C5_1 0.3208(3) 0.3824(2) 0.70130(15) 0.0185(7) Uani d . . . 1 . .
C C25_1 0.7374(3) 0.18826(18) 0.66162(14) 0.0150(6) Uani d . . . 1 . .
C C22_1 0.9671(3) 0.1357(2) 0.73693(15) 0.0192(7) Uani d . . . 1 . .
H H22_1 1.0415 0.1167 0.7613 0.023 Uiso calc U . R 1 . .
C C2_1 0.5076(3) 0.55153(19) 0.59647(14) 0.0168(6) Uani d . . . 1 . .
C C23_1 0.8869(3) 0.1955(2) 0.76432(15) 0.0183(6) Uani d . . . 1 . .
C C19_1 0.7960(3) 0.08479(19) 0.57268(15) 0.0175(6) Uani d . . . 1 . .
C C28_1 0.4757(3) 0.1901(2) 0.52570(15) 0.0183(7) Uani d . . . 1 . .
H H28_1 0.4536 0.254 0.5329 0.022 Uiso calc U . R 1 . .
C C32_1 1.0058(3) 0.2066(2) 0.86664(15) 0.0215(7) Uani d . . . 1 . .
H H32A_1 0.9876 0.2222 0.9141 0.026 Uiso calc U . R 1 . .
H H32B_1 1.0164 0.1414 0.8639 0.026 Uiso calc U . R 1 . .
C C13_1 0.6936(3) 0.6362(2) 0.51780(17) 0.0235(7) Uani d . . . 1 . .
H H13_1 0.7348 0.6607 0.5594 0.028 Uiso calc U . R 1 . .
C C18_1 0.6781(3) 0.10328(19) 0.53941(14) 0.0162(6) Uani d . . . 1 . .
C C1_1 0.4897(3) 0.64658(19) 0.57467(15) 0.0187(7) Uani d . . . 1 . .
H H1_1 0.3953 0.6541 0.5637 0.022 Uiso calc U . R 1 . .
C C6_1 0.3255(3) 0.2920(2) 0.71820(15) 0.0178(6) Uani d . . . 1 . .
H H6_1 0.2593 0.2663 0.7452 0.021 Uiso calc U . R 1 . .
C C24_1 0.7695(3) 0.2308(2) 0.72677(16) 0.0196(7) Uani d . . . 1 . .
C C12_1 0.6983(3) 0.53571(19) 0.52017(16) 0.0189(7) Uani d . . . 1 . .
H H12A_1 0.6785 0.5114 0.4751 0.023 Uiso calc U . R 1 . .
H H12B_1 0.787 0.5162 0.5328 0.023 Uiso calc U . R 1 . .
C C29_1 0.4995(3) 0.1738(2) 0.45095(15) 0.0215(7) Uani d . . . 1 . .
H H29_1 0.415 0.1842 0.4273 0.026 Uiso calc U . R 1 . .
C C17_1 0.6489(3) 0.0531(2) 0.47509(16) 0.0217(7) Uani d . . . 1 . .
H H17_1 0.7242 0.0604 0.4438 0.026 Uiso calc U . R 1 . .
C C15_1 0.3283(3) 0.1033(2) 0.72868(17) 0.0223(7) Uani d . . . 1 . .
H H15A_1 0.2874 0.1284 0.7695 0.027 Uiso calc U . R 1 . .
H H15B_1 0.2642 0.1052 0.6916 0.027 Uiso calc U . R 1 . .
C C017_1 0.5218(4) 0.7142(2) 0.62930(17) 0.0282(8) Uani d . . . 1 . .
H H01A_1 0.6134 0.7082 0.6422 0.042 Uiso calc U . R 1 . .
H H01B_1 0.4664 0.7036 0.6686 0.042 Uiso calc U . R 1 . .
H H01C_1 0.5062 0.7743 0.6122 0.042 Uiso calc U . R 1 . .
C C31_1 0.5986(3) 0.2360(2) 0.41997(16) 0.0281(8) Uani d . . . 1 . .
H H31A_1 0.684 0.2256 0.4405 0.042 Uiso calc U . R 1 . .
H H31B_1 0.5721 0.2976 0.4279 0.042 Uiso calc U . R 1 . .
H H31C_1 0.6039 0.225 0.3715 0.042 Uiso calc U . R 1 . .
C C16_1 0.4151(5) -0.0264(2) 0.68130(19) 0.0441(11) Uani d . . . 1 . .
H H16A_1 0.3526 -0.0188 0.6445 0.066 Uiso calc U . R 1 . .
H H16B_1 0.4265 -0.0898 0.6906 0.066 Uiso calc U . R 1 . .
H H16C_1 0.4989 -0.0004 0.6684 0.066 Uiso calc U . R 1 . .
C C33_1 1.1257(4) 0.3392(2) 0.86591(17) 0.0338(9) Uani d . . . 1 . .
H H33A_1 1.0598 0.3726 0.8408 0.051 Uiso calc U . R 1 . .
H H33B_1 1.2122 0.3631 0.8558 0.051 Uiso calc U . R 1 . .
H H33C_1 1.1085 0.3446 0.9142 0.051 Uiso calc U . R 1 . .
C C30_1 0.6286(4) -0.0459(2) 0.48795(19) 0.0345(9) Uani d . . . 1 . .
H H30A_1 0.5517 -0.0543 0.5164 0.052 Uiso calc U . R 1 . .
H H30B_1 0.7053 -0.0703 0.5107 0.052 Uiso calc U . R 1 . .
H H30C_1 0.6158 -0.0766 0.445 0.052 Uiso calc U . R 1 . .
C C14_1 0.7614(4) 0.6736(2) 0.4572(2) 0.0394(10) Uani d . . . 1 . .
H H14A_1 0.7202 0.6507 0.4163 0.059 Uiso calc U . R 1 . .
H H14B_1 0.8532 0.6561 0.4579 0.059 Uiso calc U . R 1 . .
H H14C_1 0.755 0.7386 0.4579 0.059 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O14_1 H101_1 . 0.9587(14) ?
O14_1 H102_1 . 0.9587(14) ?
O4_1 C7_1 . 1.361(3) ?
O4_1 C15_1 . 1.446(4) ?
O1_1 C1_1 . 1.433(4) ?
O1_1 C13_1 . 1.436(4) ?
O13_1 C32_1 . 1.385(4) ?
O13_1 C33_1 . 1.437(4) ?
O9_1 C21_1 . 1.249(4) ?
O10_1 C23_1 . 1.346(3) ?
O10_1 C32_1 . 1.443(4) ?
O5_1 C10_1 . 1.221(4) ?
O8_1 C19_1 . 1.348(3) ?
O8_1 H8_1 . 0.84 ?
O7_1 C17_1 . 1.434(4) ?
O7_1 C29_1 . 1.438(4) ?
O2_1 C3_1 . 1.247(4) ?
O6_1 C15_1 . 1.376(4) ?
O6_1 C16_1 . 1.432(4) ?
O3_1 C5_1 . 1.349(4) ?
O3_1 H3_1 . 0.84 ?
O12_1 C28_1 . 1.429(4) ?
O12_1 H12_1 . 0.84 ?
O11_1 C24_1 . 1.214(4) ?
C7_1 C6_1 . 1.380(4) ?
C7_1 C8_1 . 1.413(4) ?
C8_1 C9_1 . 1.390(4) ?
C8_1 C26_1 . 1.500(4) ?
C21_1 C22_1 . 1.450(4) ?
C21_1 C20_1 . 1.470(4) ?
C20_1 C19_1 . 1.401(4) ?
C20_1 C25_1 . 1.408(4) ?
C27_1 C18_1 . 1.385(4) ?
C27_1 C26_1 . 1.421(4) ?
C27_1 C28_1 . 1.500(4) ?
C9_1 C4_1 . 1.414(4) ?
C9_1 C10_1 . 1.487(4) ?
C10_1 C11_1 . 1.484(4) ?
C26_1 C25_1 . 1.401(4) ?
C3_1 C4_1 . 1.469(4) ?
C3_1 C2_1 . 1.467(4) ?
C11_1 C2_1 . 1.344(4) ?
C11_1 C12_1 . 1.501(4) ?
C4_1 C5_1 . 1.398(4) ?
C5_1 C6_1 . 1.403(4) ?
C25_1 C24_1 . 1.483(4) ?
C22_1 C23_1 . 1.337(4) ?
C22_1 H22_1 . 0.95 ?
C2_1 C1_1 . 1.507(4) ?
C23_1 C24_1 . 1.516(4) ?
C19_1 C18_1 . 1.409(4) ?
C28_1 C29_1 . 1.527(4) ?
C28_1 H28_1 . 1.0 ?
C32_1 H32A_1 . 0.99 ?
C32_1 H32B_1 . 0.99 ?
C13_1 C14_1 . 1.502(5) ?
C13_1 C12_1 . 1.515(4) ?
C13_1 H13_1 . 1.0 ?
C18_1 C17_1 . 1.516(4) ?
C1_1 C017_1 . 1.525(4) ?
C1_1 H1_1 . 1.0 ?
C6_1 H6_1 . 0.95 ?
C12_1 H12A_1 . 0.99 ?
C12_1 H12B_1 . 0.99 ?
C29_1 C31_1 . 1.515(4) ?
C29_1 H29_1 . 1.0 ?
C17_1 C30_1 . 1.527(5) ?
C17_1 H17_1 . 1.0 ?
C15_1 H15A_1 . 0.99 ?
C15_1 H15B_1 . 0.99 ?
C017_1 H01A_1 . 0.98 ?
C017_1 H01B_1 . 0.98 ?
C017_1 H01C_1 . 0.98 ?
C31_1 H31A_1 . 0.98 ?
C31_1 H31B_1 . 0.98 ?
C31_1 H31C_1 . 0.98 ?
C16_1 H16A_1 . 0.98 ?
C16_1 H16B_1 . 0.98 ?
C16_1 H16C_1 . 0.98 ?
C33_1 H33A_1 . 0.98 ?
C33_1 H33B_1 . 0.98 ?
C33_1 H33C_1 . 0.98 ?
C30_1 H30A_1 . 0.98 ?
C30_1 H30B_1 . 0.98 ?
C30_1 H30C_1 . 0.98 ?
C14_1 H14A_1 . 0.98 ?
C14_1 H14B_1 . 0.98 ?
C14_1 H14C_1 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H101_1 O14_1 H102_1 . . 104.4(2) ?
C7_1 O4_1 C15_1 . . 117.9(2) ?
C1_1 O1_1 C13_1 . . 112.6(2) ?
C32_1 O13_1 C33_1 . . 112.4(3) ?
C23_1 O10_1 C32_1 . . 117.1(2) ?
C19_1 O8_1 H8_1 . . 109.5 ?
C17_1 O7_1 C29_1 . . 115.4(2) ?
C15_1 O6_1 C16_1 . . 113.3(3) ?
C5_1 O3_1 H3_1 . . 109.5 ?
C28_1 O12_1 H12_1 . . 109.5 ?
O4_1 C7_1 C6_1 . . 123.4(3) ?
O4_1 C7_1 C8_1 . . 114.7(3) ?
C6_1 C7_1 C8_1 . . 122.0(3) ?
C9_1 C8_1 C7_1 . . 118.1(3) ?
C9_1 C8_1 C26_1 . . 125.0(3) ?
C7_1 C8_1 C26_1 . . 116.7(3) ?
O9_1 C21_1 C22_1 . . 119.4(3) ?
O9_1 C21_1 C20_1 . . 121.4(3) ?
C22_1 C21_1 C20_1 . . 119.3(3) ?
C19_1 C20_1 C25_1 . . 120.1(3) ?
C19_1 C20_1 C21_1 . . 118.9(3) ?
C25_1 C20_1 C21_1 . . 121.0(3) ?
C18_1 C27_1 C26_1 . . 121.2(3) ?
C18_1 C27_1 C28_1 . . 117.8(3) ?
C26_1 C27_1 C28_1 . . 121.0(3) ?
C8_1 C9_1 C4_1 . . 121.0(3) ?
C8_1 C9_1 C10_1 . . 120.7(3) ?
C4_1 C9_1 C10_1 . . 118.2(3) ?
O5_1 C10_1 C9_1 . . 121.4(3) ?
O5_1 C10_1 C11_1 . . 119.2(3) ?
C9_1 C10_1 C11_1 . . 119.2(3) ?
C25_1 C26_1 C27_1 . . 118.8(3) ?
C25_1 C26_1 C8_1 . . 123.5(2) ?
C27_1 C26_1 C8_1 . . 117.4(3) ?
O2_1 C3_1 C4_1 . . 120.8(3) ?
O2_1 C3_1 C2_1 . . 119.9(3) ?
C4_1 C3_1 C2_1 . . 119.2(3) ?
C2_1 C11_1 C10_1 . . 121.2(3) ?
C2_1 C11_1 C12_1 . . 122.1(3) ?
C10_1 C11_1 C12_1 . . 116.6(3) ?
C5_1 C4_1 C9_1 . . 119.1(3) ?
C5_1 C4_1 C3_1 . . 120.0(3) ?
C9_1 C4_1 C3_1 . . 120.8(3) ?
O3_1 C5_1 C4_1 . . 122.7(3) ?
O3_1 C5_1 C6_1 . . 116.8(3) ?
C4_1 C5_1 C6_1 . . 120.5(3) ?
C26_1 C25_1 C20_1 . . 120.1(3) ?
C26_1 C25_1 C24_1 . . 120.7(3) ?
C20_1 C25_1 C24_1 . . 119.1(3) ?
C23_1 C22_1 C21_1 . . 121.2(3) ?
C23_1 C22_1 H22_1 . . 119.4 ?
C21_1 C22_1 H22_1 . . 119.4 ?
C11_1 C2_1 C3_1 . . 121.2(3) ?
C11_1 C2_1 C1_1 . . 121.3(3) ?
C3_1 C2_1 C1_1 . . 117.2(3) ?
C22_1 C23_1 O10_1 . . 127.3(3) ?
C22_1 C23_1 C24_1 . . 121.8(3) ?
O10_1 C23_1 C24_1 . . 111.0(3) ?
O8_1 C19_1 C20_1 . . 122.2(3) ?
O8_1 C19_1 C18_1 . . 117.7(3) ?
C20_1 C19_1 C18_1 . . 120.1(3) ?
O12_1 C28_1 C27_1 . . 106.9(2) ?
O12_1 C28_1 C29_1 . . 112.0(3) ?
C27_1 C28_1 C29_1 . . 110.1(3) ?
O12_1 C28_1 H28_1 . . 109.3 ?
C27_1 C28_1 H28_1 . . 109.3 ?
C29_1 C28_1 H28_1 . . 109.3 ?
O13_1 C32_1 O10_1 . . 112.2(2) ?
O13_1 C32_1 H32A_1 . . 109.2 ?
O10_1 C32_1 H32A_1 . . 109.2 ?
O13_1 C32_1 H32B_1 . . 109.2 ?
O10_1 C32_1 H32B_1 . . 109.2 ?
H32A_1 C32_1 H32B_1 . . 107.9 ?
O1_1 C13_1 C14_1 . . 106.7(3) ?
O1_1 C13_1 C12_1 . . 109.7(3) ?
C14_1 C13_1 C12_1 . . 112.7(3) ?
O1_1 C13_1 H13_1 . . 109.2 ?
C14_1 C13_1 H13_1 . . 109.2 ?
C12_1 C13_1 H13_1 . . 109.2 ?
C27_1 C18_1 C19_1 . . 119.4(3) ?
C27_1 C18_1 C17_1 . . 122.7(3) ?
C19_1 C18_1 C17_1 . . 117.9(3) ?
O1_1 C1_1 C2_1 . . 111.4(2) ?
O1_1 C1_1 C017_1 . . 110.8(3) ?
C2_1 C1_1 C017_1 . . 113.8(2) ?
O1_1 C1_1 H1_1 . . 106.8 ?
C2_1 C1_1 H1_1 . . 106.8 ?
C017_1 C1_1 H1_1 . . 106.8 ?
C7_1 C6_1 C5_1 . . 119.2(3) ?
C7_1 C6_1 H6_1 . . 120.4 ?
C5_1 C6_1 H6_1 . . 120.4 ?
O11_1 C24_1 C25_1 . . 123.6(3) ?
O11_1 C24_1 C23_1 . . 119.2(3) ?
C25_1 C24_1 C23_1 . . 117.1(3) ?
C11_1 C12_1 C13_1 . . 110.7(3) ?
C11_1 C12_1 H12A_1 . . 109.5 ?
C13_1 C12_1 H12A_1 . . 109.5 ?
C11_1 C12_1 H12B_1 . . 109.5 ?
C13_1 C12_1 H12B_1 . . 109.5 ?
H12A_1 C12_1 H12B_1 . . 108.1 ?
O7_1 C29_1 C31_1 . . 112.4(3) ?
O7_1 C29_1 C28_1 . . 108.8(2) ?
C31_1 C29_1 C28_1 . . 113.9(3) ?
O7_1 C29_1 H29_1 . . 107.2 ?
C31_1 C29_1 H29_1 . . 107.2 ?
C28_1 C29_1 H29_1 . . 107.2 ?
O7_1 C17_1 C18_1 . . 114.0(3) ?
O7_1 C17_1 C30_1 . . 105.1(3) ?
C18_1 C17_1 C30_1 . . 111.9(3) ?
O7_1 C17_1 H17_1 . . 108.5 ?
C18_1 C17_1 H17_1 . . 108.5 ?
C30_1 C17_1 H17_1 . . 108.5 ?
O6_1 C15_1 O4_1 . . 107.3(3) ?
O6_1 C15_1 H15A_1 . . 110.2 ?
O4_1 C15_1 H15A_1 . . 110.2 ?
O6_1 C15_1 H15B_1 . . 110.2 ?
O4_1 C15_1 H15B_1 . . 110.2 ?
H15A_1 C15_1 H15B_1 . . 108.5 ?
C1_1 C017_1 H01A_1 . . 109.5 ?
C1_1 C017_1 H01B_1 . . 109.5 ?
H01A_1 C017_1 H01B_1 . . 109.5 ?
C1_1 C017_1 H01C_1 . . 109.5 ?
H01A_1 C017_1 H01C_1 . . 109.5 ?
H01B_1 C017_1 H01C_1 . . 109.5 ?
C29_1 C31_1 H31A_1 . . 109.5 ?
C29_1 C31_1 H31B_1 . . 109.5 ?
H31A_1 C31_1 H31B_1 . . 109.5 ?
C29_1 C31_1 H31C_1 . . 109.5 ?
H31A_1 C31_1 H31C_1 . . 109.5 ?
H31B_1 C31_1 H31C_1 . . 109.5 ?
O6_1 C16_1 H16A_1 . . 109.5 ?
O6_1 C16_1 H16B_1 . . 109.5 ?
H16A_1 C16_1 H16B_1 . . 109.5 ?
O6_1 C16_1 H16C_1 . . 109.5 ?
H16A_1 C16_1 H16C_1 . . 109.5 ?
H16B_1 C16_1 H16C_1 . . 109.5 ?
O13_1 C33_1 H33A_1 . . 109.5 ?
O13_1 C33_1 H33B_1 . . 109.5 ?
H33A_1 C33_1 H33B_1 . . 109.5 ?
O13_1 C33_1 H33C_1 . . 109.5 ?
H33A_1 C33_1 H33C_1 . . 109.5 ?
H33B_1 C33_1 H33C_1 . . 109.5 ?
C17_1 C30_1 H30A_1 . . 109.5 ?
C17_1 C30_1 H30B_1 . . 109.5 ?
H30A_1 C30_1 H30B_1 . . 109.5 ?
C17_1 C30_1 H30C_1 . . 109.5 ?
H30A_1 C30_1 H30C_1 . . 109.5 ?
H30B_1 C30_1 H30C_1 . . 109.5 ?
C13_1 C14_1 H14A_1 . . 109.5 ?
C13_1 C14_1 H14B_1 . . 109.5 ?
H14A_1 C14_1 H14B_1 . . 109.5 ?
C13_1 C14_1 H14C_1 . . 109.5 ?
H14A_1 C14_1 H14C_1 . . 109.5 ?
H14B_1 C14_1 H14C_1 . . 109.5 ?

