# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cs2
_database_code_depnum_ccdc_archive 'CCDC 2118298'
loop_
_audit_author_name
_audit_author_address
gamaproduct
;Yunnan University of Chinese Medicine
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_chemical_name_systematic        2s
_chemical_name_common            
(R)-6-ethoxy-2',6'-dimethoxy-2,3-dihydro-[1,1'-biphenyl]-4(1H)-one
_chemical_formula_moiety         'C16 H20 O4'
_chemical_formula_sum            'C16 H20 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         276.32

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5182(6)
_cell_length_b                   15.0592(7)
_cell_length_c                   15.0679(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.876(2)
_cell_angle_gamma                90
_cell_volume                     2834.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9557
_cell_measurement_theta_min      2.9344
_cell_measurement_theta_max      72.3400
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184

_exptl_absorpt_coefficient_mu    0.753
_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  0.70
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            61243
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         72.45
_diffrn_reflns_theta_full        72.45
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             5607
_reflns_number_gt                5438
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0850
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         5607
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+1.3098P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

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 O1 0.82291(6) 0.68400(5) 0.35163(5) 0.01610(16) Uani d . . . 1 . .
O O2 0.95958(6) 0.65334(5) 0.52007(5) 0.01926(17) Uani d . . . 1 . .
O O3 0.64836(7) 0.43912(5) 0.47551(6) 0.0278(2) Uani d . . . 1 . .
O O4 0.70535(6) 0.88198(5) 0.51647(5) 0.01945(17) Uani d . . . 1 . .
O O5 0.66608(6) 0.17848(5) 0.40341(5) 0.01771(16) Uani d . . . 1 . .
O O6 0.84660(6) -0.02642(5) 0.29506(5) 0.01980(17) Uani d . . . 1 . .
O O7 0.77578(7) 0.40889(5) 0.21679(5) 0.02523(19) Uani d . . . 1 . .
O O8 0.52748(6) 0.13417(5) 0.25055(6) 0.02183(18) Uani d . . . 1 . .
C C1 0.96207(9) 0.58354(8) 0.30527(8) 0.0223(2) Uani d . . . 1 . .
H H3 1.013835 0.62398 0.335667 0.033 Uiso calc U . R 1 . .
H H20 0.992633 0.558896 0.252376 0.033 Uiso calc U . R 1 . .
H H1 0.945487 0.535153 0.345593 0.033 Uiso calc U . R 1 . .
C C2 0.86104(9) 0.63364(7) 0.27785(7) 0.0178(2) Uani d . . . 1 . .
H H5 0.874941 0.674667 0.228599 0.021 Uiso calc U . R 1 . .
H H4 0.804977 0.591167 0.25585 0.021 Uiso calc U . R 1 . .
C C3 0.77191(8) 0.64124(7) 0.41511(7) 0.0140(2) Uani d . . . 1 . .
C C4 0.74609(8) 0.70425(7) 0.48904(7) 0.0148(2) Uani d . . . 1 . .
H H19 0.682318 0.739783 0.466788 0.018 Uiso calc U . R 1 . .
C C5 0.83505(8) 0.76967(7) 0.51484(6) 0.0153(2) Uani d . . . 1 . .
C C6 0.94190(9) 0.74252(7) 0.53045(7) 0.0165(2) Uani d . . . 1 . .
C C7 1.06691(9) 0.62240(8) 0.53462(8) 0.0224(2) Uani d . . . 1 . .
H H2 1.112997 0.654549 0.495516 0.034 Uiso calc U . R 1 . .
H H17 1.069555 0.558722 0.521563 0.034 Uiso calc U . R 1 . .
H H18 1.091987 0.632669 0.5968 0.034 Uiso calc U . R 1 . .
C C8 0.71395(9) 0.65262(7) 0.57085(7) 0.0196(2) Uani d . . . 1 . .
H H10 0.778661 0.625768 0.601305 0.024 Uiso calc U . R 1 . .
H H6 0.682849 0.694301 0.612884 0.024 Uiso calc U . R 1 . .
C C9 0.63297(9) 0.57971(7) 0.54626(8) 0.0204(2) Uani d . . . 1 . .
H H7 0.618258 0.545573 0.600246 0.025 Uiso calc U . R 1 . .
H H8 0.564944 0.606887 0.522446 0.025 Uiso calc U . R 1 . .
C C10 0.67405(9) 0.51767(7) 0.47766(7) 0.0179(2) Uani d . . . 1 . .
C C11 0.74100(8) 0.55537(7) 0.41193(7) 0.0165(2) Uani d . . . 1 . .
H H9 0.763551 0.518547 0.36553 0.02 Uiso calc U . R 1 . .
C C12 0.81121(9) 0.85963(7) 0.52820(7) 0.0163(2) Uani d . . . 1 . .
C C13 0.67921(10) 0.97463(7) 0.51865(8) 0.0240(2) Uani d . . . 1 . .
H H11 0.698928 0.998451 0.578037 0.036 Uiso calc U . R 1 . .
H H13 0.602134 0.982339 0.504898 0.036 Uiso calc U . R 1 . .
H H12 0.718712 1.006416 0.474516 0.036 Uiso calc U . R 1 . .
C C14 0.89152(9) 0.92102(7) 0.55255(7) 0.0195(2) Uani d . . . 1 . .
H H14 0.874442 0.981786 0.560859 0.023 Uiso calc U . R 1 . .
C C15 0.99640(9) 0.89193(8) 0.56439(7) 0.0211(2) Uani d . . . 1 . .
H H15 1.051508 0.933652 0.579725 0.025 Uiso calc U . R 1 . .
C C16 1.02283(9) 0.80311(8) 0.55434(7) 0.0205(2) Uani d . . . 1 . .
H H16 1.095032 0.783966 0.563631 0.025 Uiso calc U . R 1 . .
C C17 0.56568(9) 0.19104(8) 0.53223(7) 0.0212(2) Uani d . . . 1 . .
H H25 0.510207 0.15199 0.50478 0.032 Uiso calc U . R 1 . .
H H26 0.533157 0.232776 0.572397 0.032 Uiso calc U . R 1 . .
H H21 0.619707 0.155229 0.565991 0.032 Uiso calc U . R 1 . .
C C18 0.61793(9) 0.24197(7) 0.46078(7) 0.0179(2) Uani d . . . 1 . .
H H27 0.563889 0.278074 0.425995 0.021 Uiso calc U . R 1 . .
H H28 0.673372 0.282354 0.487908 0.021 Uiso calc U . R 1 . .
C C19 0.70614(8) 0.21068(7) 0.32935(7) 0.0152(2) Uani d . . . 1 . .
C C20 0.74812(8) 0.13764(7) 0.27205(7) 0.0150(2) Uani d . . . 1 . .
H H34 0.823004 0.124379 0.295633 0.018 Uiso calc U . R 1 . .
C C21 0.68499(8) 0.05186(7) 0.27560(7) 0.0155(2) Uani d . . . 1 . .
C C22 0.73687(8) -0.03015(7) 0.28771(7) 0.0158(2) Uani d . . . 1 . .
C C23 0.67911(9) -0.10895(7) 0.29313(7) 0.0186(2) Uani d . . . 1 . .
H H38 0.715066 -0.164077 0.302304 0.022 Uiso calc U . R 1 . .
C C24 0.56805(9) -0.10527(8) 0.28487(7) 0.0213(2) Uani d . . . 1 . .
H H22 0.528229 -0.158689 0.288598 0.026 Uiso calc U . R 1 . .
C C25 0.90488(9) -0.10818(7) 0.30203(8) 0.0213(2) Uani d . . . 1 . .
H H40 0.88633 -0.140017 0.355583 0.032 Uiso calc U . R 1 . .
H H23 0.981878 -0.095665 0.305786 0.032 Uiso calc U . R 1 . .
H H24 0.886332 -0.14482 0.249483 0.032 Uiso calc U . R 1 . .
C C26 0.71333(8) 0.29827(7) 0.30986(7) 0.0168(2) Uani d . . . 1 . .
H H29 0.683107 0.340519 0.347725 0.02 Uiso calc U . R 1 . .
C C27 0.76590(9) 0.32921(7) 0.23280(7) 0.0180(2) Uani d . . . 1 . .
C C28 0.81335(9) 0.25979(7) 0.17420(7) 0.0198(2) Uani d . . . 1 . .
H H30 0.889466 0.250431 0.194246 0.024 Uiso calc U . R 1 . .
H H31 0.810638 0.281923 0.112226 0.024 Uiso calc U . R 1 . .
C C29 0.75410(9) 0.17107(7) 0.17627(7) 0.0174(2) Uani d . . . 1 . .
H H33 0.791642 0.12656 0.141367 0.021 Uiso calc U . R 1 . .
H H32 0.68072 0.17832 0.148377 0.021 Uiso calc U . R 1 . .
C C30 0.57307(9) 0.05228(7) 0.26621(7) 0.0176(2) Uani d . . . 1 . .
C C31 0.42212(9) 0.14624(8) 0.27724(9) 0.0252(3) Uani d . . . 1 . .
H H37 0.372314 0.109731 0.239883 0.038 Uiso calc U . R 1 . .
H H35 0.401976 0.208906 0.270727 0.038 Uiso calc U . R 1 . .
H H36 0.419159 0.128437 0.339586 0.038 Uiso calc U . R 1 . .
C C32 0.51375(9) -0.02564(8) 0.27132(7) 0.0213(2) Uani d . . . 1 . .
H H39 0.437723 -0.024231 0.26564 0.026 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
O1 C3 . 1.3490(12) ?
O1 C2 . 1.4528(12) ?
O2 C6 . 1.3719(13) ?
O2 C7 . 1.4249(13) ?
O3 C10 . 1.2258(14) ?
O4 C12 . 1.3671(13) ?
O4 C13 . 1.4339(13) ?
O5 C19 . 1.3444(12) ?
O5 C18 . 1.4475(12) ?
O6 C22 . 1.3717(13) ?
O6 C25 . 1.4314(13) ?
O7 C27 . 1.2318(14) ?
O8 C30 . 1.3725(13) ?
O8 C31 . 1.4164(13) ?
C1 C2 . 1.5063(15) ?
C1 H3 . 0.98 ?
C1 H20 . 0.98 ?
C1 H1 . 0.98 ?
C2 H5 . 0.99 ?
C2 H4 . 0.99 ?
C3 C11 . 1.3497(15) ?
C3 C4 . 1.5147(14) ?
C4 C5 . 1.5176(14) ?
C4 C8 . 1.5339(14) ?
C4 H19 . 1.0 ?
C5 C6 . 1.4033(15) ?
C5 C12 . 1.4047(15) ?
C6 C16 . 1.3925(15) ?
C7 H2 . 0.98 ?
C7 H17 . 0.98 ?
C7 H18 . 0.98 ?
C8 C9 . 1.5230(15) ?
C8 H10 . 0.99 ?
C8 H6 . 0.99 ?
C9 C10 . 1.5091(15) ?
C9 H7 . 0.99 ?
C9 H8 . 0.99 ?
C10 C11 . 1.4553(15) ?
C11 H9 . 0.95 ?
C12 C14 . 1.3965(15) ?
C13 H11 . 0.98 ?
C13 H13 . 0.98 ?
C13 H12 . 0.98 ?
C14 C15 . 1.3840(17) ?
C14 H14 . 0.95 ?
C15 C16 . 1.3887(17) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.5068(15) ?
C17 H25 . 0.98 ?
C17 H26 . 0.98 ?
C17 H21 . 0.98 ?
C18 H27 . 0.99 ?
C18 H28 . 0.99 ?
C19 C26 . 1.3556(15) ?
C19 C20 . 1.5143(14) ?
C20 C21 . 1.5170(14) ?
C20 C29 . 1.5351(14) ?
C20 H34 . 1.0 ?
C21 C30 . 1.3987(15) ?
C21 C22 . 1.4015(15) ?
C22 C23 . 1.3949(15) ?
C23 C24 . 1.3886(16) ?
C23 H38 . 0.95 ?
C24 C32 . 1.3868(17) ?
C24 H22 . 0.95 ?
C25 H40 . 0.98 ?
C25 H23 . 0.98 ?
C25 H24 . 0.98 ?
C26 C27 . 1.4497(15) ?
C26 H29 . 0.95 ?
C27 C28 . 1.5154(15) ?
C28 C29 . 1.5294(15) ?
C28 H30 . 0.99 ?
C28 H31 . 0.99 ?
C29 H33 . 0.99 ?
C29 H32 . 0.99 ?
C30 C32 . 1.3935(16) ?
C31 H37 . 0.98 ?
C31 H35 . 0.98 ?
C31 H36 . 0.98 ?
C32 H39 . 0.95 ?

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
C3 O1 C2 . . 119.28(8) ?
C6 O2 C7 . . 117.40(9) ?
C12 O4 C13 . . 117.21(9) ?
C19 O5 C18 . . 116.82(8) ?
C22 O6 C25 . . 118.25(8) ?
C30 O8 C31 . . 116.79(9) ?
C2 C1 H3 . . 109.5 ?
C2 C1 H20 . . 109.5 ?
H3 C1 H20 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
H20 C1 H1 . . 109.5 ?
O1 C2 C1 . . 111.39(9) ?
O1 C2 H5 . . 109.3 ?
C1 C2 H5 . . 109.3 ?
O1 C2 H4 . . 109.3 ?
C1 C2 H4 . . 109.3 ?
H5 C2 H4 . . 108.0 ?
O1 C3 C11 . . 125.48(9) ?
O1 C3 C4 . . 110.92(9) ?
C11 C3 C4 . . 123.47(9) ?
C3 C4 C5 . . 113.93(8) ?
C3 C4 C8 . . 110.74(9) ?
C5 C4 C8 . . 110.55(8) ?
C3 C4 H19 . . 107.1 ?
C5 C4 H19 . . 107.1 ?
C8 C4 H19 . . 107.1 ?
C6 C5 C12 . . 117.79(10) ?
C6 C5 C4 . . 121.90(9) ?
C12 C5 C4 . . 120.23(9) ?
O2 C6 C16 . . 123.42(10) ?
O2 C6 C5 . . 115.17(9) ?
C16 C6 C5 . . 121.41(10) ?
O2 C7 H2 . . 109.5 ?
O2 C7 H17 . . 109.5 ?
H2 C7 H17 . . 109.5 ?
O2 C7 H18 . . 109.5 ?
H2 C7 H18 . . 109.5 ?
H17 C7 H18 . . 109.5 ?
C9 C8 C4 . . 112.11(9) ?
C9 C8 H10 . . 109.2 ?
C4 C8 H10 . . 109.2 ?
C9 C8 H6 . . 109.2 ?
C4 C8 H6 . . 109.2 ?
H10 C8 H6 . . 107.9 ?
C10 C9 C8 . . 111.15(9) ?
C10 C9 H7 . . 109.4 ?
C8 C9 H7 . . 109.4 ?
C10 C9 H8 . . 109.4 ?
C8 C9 H8 . . 109.4 ?
H7 C9 H8 . . 108.0 ?
O3 C10 C11 . . 121.37(10) ?
O3 C10 C9 . . 120.97(10) ?
C11 C10 C9 . . 117.60(9) ?
C3 C11 C10 . . 121.76(10) ?
C3 C11 H9 . . 119.1 ?
C10 C11 H9 . . 119.1 ?
O4 C12 C14 . . 123.05(10) ?
O4 C12 C5 . . 115.62(9) ?
C14 C12 C5 . . 121.33(10) ?
O4 C13 H11 . . 109.5 ?
O4 C13 H13 . . 109.5 ?
H11 C13 H13 . . 109.5 ?
O4 C13 H12 . . 109.5 ?
H11 C13 H12 . . 109.5 ?
H13 C13 H12 . . 109.5 ?
C15 C14 C12 . . 118.96(10) ?
C15 C14 H14 . . 120.5 ?
C12 C14 H14 . . 120.5 ?
C14 C15 C16 . . 121.45(10) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C6 . . 118.99(11) ?
C15 C16 H16 . . 120.5 ?
C6 C16 H16 . . 120.5 ?
C18 C17 H25 . . 109.5 ?
C18 C17 H26 . . 109.5 ?
H25 C17 H26 . . 109.5 ?
C18 C17 H21 . . 109.5 ?
H25 C17 H21 . . 109.5 ?
H26 C17 H21 . . 109.5 ?
O5 C18 C17 . . 107.99(8) ?
O5 C18 H27 . . 110.1 ?
C17 C18 H27 . . 110.1 ?
O5 C18 H28 . . 110.1 ?
C17 C18 H28 . . 110.1 ?
H27 C18 H28 . . 108.4 ?
O5 C19 C26 . . 124.38(10) ?
O5 C19 C20 . . 112.00(9) ?
C26 C19 C20 . . 123.55(9) ?
C19 C20 C21 . . 113.38(8) ?
C19 C20 C29 . . 109.80(8) ?
C21 C20 C29 . . 111.78(9) ?
C19 C20 H34 . . 107.2 ?
C21 C20 H34 . . 107.2 ?
C29 C20 H34 . . 107.2 ?
C30 C21 C22 . . 117.99(10) ?
C30 C21 C20 . . 120.87(9) ?
C22 C21 C20 . . 121.13(9) ?
O6 C22 C23 . . 123.39(10) ?
O6 C22 C21 . . 115.28(9) ?
C23 C22 C21 . . 121.32(10) ?
C24 C23 C22 . . 118.73(10) ?
C24 C23 H38 . . 120.6 ?
C22 C23 H38 . . 120.6 ?
C32 C24 C23 . . 121.70(10) ?
C32 C24 H22 . . 119.1 ?
C23 C24 H22 . . 119.1 ?
O6 C25 H40 . . 109.5 ?
O6 C25 H23 . . 109.5 ?
H40 C25 H23 . . 109.5 ?
O6 C25 H24 . . 109.5 ?
H40 C25 H24 . . 109.5 ?
H23 C25 H24 . . 109.5 ?
C19 C26 C27 . . 121.77(10) ?
C19 C26 H29 . . 119.1 ?
C27 C26 H29 . . 119.1 ?
O7 C27 C26 . . 121.80(10) ?
O7 C27 C28 . . 120.62(10) ?
C26 C27 C28 . . 117.52(9) ?
C27 C28 C29 . . 112.40(9) ?
C27 C28 H30 . . 109.1 ?
C29 C28 H30 . . 109.1 ?
C27 C28 H31 . . 109.1 ?
C29 C28 H31 . . 109.1 ?
H30 C28 H31 . . 107.9 ?
C28 C29 C20 . . 111.11(9) ?
C28 C29 H33 . . 109.4 ?
C20 C29 H33 . . 109.4 ?
C28 C29 H32 . . 109.4 ?
C20 C29 H32 . . 109.4 ?
H33 C29 H32 . . 108.0 ?
O8 C30 C32 . . 123.31(10) ?
O8 C30 C21 . . 115.05(9) ?
C32 C30 C21 . . 121.63(10) ?
O8 C31 H37 . . 109.5 ?
O8 C31 H35 . . 109.5 ?
H37 C31 H35 . . 109.5 ?
O8 C31 H36 . . 109.5 ?
H37 C31 H36 . . 109.5 ?
H35 C31 H36 . . 109.5 ?
C24 C32 C30 . . 118.59(10) ?
C24 C32 H39 . . 120.7 ?
C30 C32 H39 . . 120.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C1 . . . . -76.97(11) ?
C2 O1 C3 C11 . . . . -8.19(15) ?
C2 O1 C3 C4 . . . . 175.84(8) ?
O1 C3 C4 C5 . . . . -40.68(12) ?
C11 C3 C4 C5 . . . . 143.26(10) ?
O1 C3 C4 C8 . . . . -166.04(8) ?
C11 C3 C4 C8 . . . . 17.90(14) ?
C3 C4 C5 C6 . . . . -47.73(13) ?
C8 C4 C5 C6 . . . . 77.72(12) ?
C3 C4 C5 C12 . . . . 135.50(10) ?
C8 C4 C5 C12 . . . . -99.04(11) ?
C7 O2 C6 C16 . . . . -0.12(15) ?
C7 O2 C6 C5 . . . . 179.62(9) ?
C12 C5 C6 O2 . . . . 177.28(9) ?
C4 C5 C6 O2 . . . . 0.44(14) ?
C12 C5 C6 C16 . . . . -2.97(15) ?
C4 C5 C6 C16 . . . . -179.81(9) ?
C3 C4 C8 C9 . . . . -46.89(12) ?
C5 C4 C8 C9 . . . . -174.13(9) ?
C4 C8 C9 C10 . . . . 55.25(13) ?
C8 C9 C10 O3 . . . . 149.03(11) ?
C8 C9 C10 C11 . . . . -33.74(14) ?
O1 C3 C11 C10 . . . . -171.74(10) ?
C4 C3 C11 C10 . . . . 3.74(16) ?
O3 C10 C11 C3 . . . . -178.29(11) ?
C9 C10 C11 C3 . . . . 4.49(16) ?
C13 O4 C12 C14 . . . . 8.02(14) ?
C13 O4 C12 C5 . . . . -172.48(9) ?
C6 C5 C12 O4 . . . . -176.84(9) ?
C4 C5 C12 O4 . . . . 0.05(14) ?
C6 C5 C12 C14 . . . . 2.67(15) ?
C4 C5 C12 C14 . . . . 179.56(9) ?
O4 C12 C14 C15 . . . . 178.89(9) ?
C5 C12 C14 C15 . . . . -0.58(15) ?
C12 C14 C15 C16 . . . . -1.32(16) ?
C14 C15 C16 C6 . . . . 1.03(16) ?
O2 C6 C16 C15 . . . . -179.09(10) ?
C5 C6 C16 C15 . . . . 1.18(16) ?
C19 O5 C18 C17 . . . . 172.52(9) ?
C18 O5 C19 C26 . . . . 6.56(15) ?
C18 O5 C19 C20 . . . . -176.52(8) ?
O5 C19 C20 C21 . . . . 33.54(12) ?
C26 C19 C20 C21 . . . . -149.51(10) ?
O5 C19 C20 C29 . . . . 159.36(8) ?
C26 C19 C20 C29 . . . . -23.69(14) ?
C19 C20 C21 C30 . . . . 47.42(13) ?
C29 C20 C21 C30 . . . . -77.33(12) ?
C19 C20 C21 C22 . . . . -133.05(10) ?
C29 C20 C21 C22 . . . . 102.19(11) ?
C25 O6 C22 C23 . . . . 4.81(15) ?
C25 O6 C22 C21 . . . . -176.21(9) ?
C30 C21 C22 O6 . . . . 178.99(9) ?
C20 C21 C22 O6 . . . . -0.55(14) ?
C30 C21 C22 C23 . . . . -2.00(15) ?
C20 C21 C22 C23 . . . . 178.46(9) ?
O6 C22 C23 C24 . . . . 179.94(9) ?
C21 C22 C23 C24 . . . . 1.02(16) ?
C22 C23 C24 C32 . . . . 0.10(16) ?
O5 C19 C26 C27 . . . . 174.46(9) ?
C20 C19 C26 C27 . . . . -2.12(16) ?
C19 C26 C27 O7 . . . . -177.39(11) ?
C19 C26 C27 C28 . . . . -0.16(16) ?
O7 C27 C28 C29 . . . . -154.16(10) ?
C26 C27 C28 C29 . . . . 28.57(14) ?
C27 C28 C29 C20 . . . . -54.18(12) ?
C19 C20 C29 C28 . . . . 50.57(11) ?
C21 C20 C29 C28 . . . . 177.29(9) ?
C31 O8 C30 C32 . . . . 26.94(15) ?
C31 O8 C30 C21 . . . . -153.97(10) ?
C22 C21 C30 O8 . . . . -177.17(9) ?
C20 C21 C30 O8 . . . . 2.37(14) ?
C22 C21 C30 C32 . . . . 1.94(15) ?
C20 C21 C30 C32 . . . . -178.52(10) ?
C23 C24 C32 C30 . . . . -0.17(17) ?
O8 C30 C32 C24 . . . . 178.15(10) ?
C21 C30 C32 C24 . . . . -0.88(16) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H20 O6 2_755 0.98 2.53 3.3545(13) 141.6 ?
C13 H11 O7 4_576 0.98 2.64 3.6005(15) 166.5 ?
C18 H28 O3 . 0.99 2.39 2.9995(14) 119.4 ?
C26 H29 O3 . 0.95 2.49 3.4154(14) 163.8 ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: PE/EA'
