# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_kfc8
_database_code_depnum_ccdc_archive 'CCDC 2201713'
loop_
_audit_author_name
_audit_author_address
'ganocochlearic B'
;State Key Laboratory of Phytochemistry and Plant Resources in West China
China
;
_audit_update_record             
;
2022-08-16 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H36 O6'
_chemical_formula_sum            'C25 H36 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         432.54
_chemical_absolute_configuration ad

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

_cell_length_a                   7.7089(3)
_cell_length_b                   8.1588(3)
_cell_length_c                   36.7130(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2309.08(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.4070
_cell_measurement_theta_max      69.9522
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936

_exptl_absorpt_coefficient_mu    0.709
_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  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(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            16444
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_full        69.95
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44

_refine_special_details          
;
;

_reflns_number_total             4355
_reflns_number_gt                3915
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1190
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_number_reflns         4355
_refine_ls_number_parameters     286
_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)+(0.0721P)²+0.0635P] 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         0.482
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1531 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(8)

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 vV6.2.15'
_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    ?
_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 0.0393(3) 0.5092(2) 0.85749(5) 0.0416(5) Uani d . . . 1 . .
O O2 0.7102(3) 0.9456(2) 0.52369(6) 0.0421(5) Uani d . . . 1 . .
O O3 0.7384(2) 0.6958(2) 0.54770(4) 0.0286(4) Uani d . . . 1 . .
O O4 0.4333(3) 0.78147(19) 0.59100(5) 0.0333(4) Uani d . . . 1 . .
O O5 0.1749(3) 0.2896(3) 0.83516(6) 0.0482(5) Uani d . . . 1 . .
O O6 0.3435(3) 0.10600(19) 0.58517(5) 0.0349(4) Uani d . . . 1 . .
H H36 0.379018 0.01116 0.590024 0.052 Uiso calc U . R 1 . .
C C1 0.0385(5) 0.4330(4) 0.89308(8) 0.0487(7) Uani d . . . 1 . .
H H25 -0.026179 0.329722 0.891956 0.073 Uiso calc U . R 1 . .
H H24 -0.016938 0.506673 0.910664 0.073 Uiso calc U . R 1 . .
H H1 0.158045 0.411058 0.900734 0.073 Uiso calc U . R 1 . .
C C2 0.1145(3) 0.4237(3) 0.83097(7) 0.0284(5) Uani d . . . 1 . .
C C3 0.1058(3) 0.5143(3) 0.79504(6) 0.0265(4) Uani d . . . 1 . .
H H27 0.125008 0.632572 0.799469 0.032 Uiso calc U . R 1 . .
H H26 -0.011776 0.501188 0.784584 0.032 Uiso calc U . R 1 . .
C C4 0.2390(3) 0.4534(3) 0.76762(6) 0.0287(5) Uani d . . . 1 . .
H H23 0.23563 0.332085 0.767137 0.034 Uiso calc U . R 1 . .
H H22 0.355948 0.486552 0.775964 0.034 Uiso calc U . R 1 . .
C C5 0.2114(3) 0.5175(3) 0.72875(6) 0.0269(5) Uani d . . . 1 . .
H H28 0.094963 0.480029 0.720108 0.032 Uiso calc U . R 1 . .
C C6 0.3508(3) 0.4429(3) 0.70365(6) 0.0240(4) Uani d . . . 1 . .
H H16 0.466463 0.478183 0.713159 0.029 Uiso calc U . R 1 . .
C C7 0.3476(3) 0.4807(2) 0.66197(6) 0.0220(4) Uani d . . . 1 . .
C C8 0.4711(3) 0.3438(2) 0.64742(6) 0.0235(4) Uani d . . . 1 . .
C C9 0.4790(3) 0.3535(3) 0.60662(6) 0.0233(4) Uani d . . . 1 . .
C C10 0.4875(3) 0.4987(3) 0.58926(6) 0.0226(4) Uani d . . . 1 . .
C C11 0.5201(3) 0.4809(3) 0.54879(6) 0.0241(4) Uani d . . . 1 . .
H H9 0.435601 0.550275 0.535026 0.029 Uiso calc U . R 1 . .
C C12 0.7063(3) 0.5240(3) 0.53686(6) 0.0269(5) Uani d . . . 1 . .
C C13 0.7207(3) 0.5306(3) 0.49503(6) 0.0320(5) Uani d . . . 1 . .
H H7 0.841331 0.510183 0.48699 0.038 Uiso calc U . R 1 . .
H H6 0.643248 0.448829 0.483519 0.038 Uiso calc U . R 1 . .
C C14 0.6642(3) 0.7042(3) 0.48568(6) 0.0314(5) Uani d . . . 1 . .
H H8 0.731033 0.747626 0.464777 0.038 Uiso calc U . R 1 . .
H H2 0.538943 0.70814 0.479759 0.038 Uiso calc U . R 1 . .
C C15 0.7029(3) 0.7996(3) 0.51999(7) 0.0293(5) Uani d . . . 1 . .
C C16 0.8469(4) 0.4230(4) 0.55481(8) 0.0410(6) Uani d . . . 1 . .
H H4 0.960846 0.463595 0.547168 0.061 Uiso calc U . R 1 . .
H H3 0.834453 0.308003 0.547566 0.061 Uiso calc U . R 1 . .
H H5 0.836384 0.431989 0.581341 0.061 Uiso calc U . R 1 . .
C C17 0.6620(3) 0.3654(3) 0.66009(6) 0.0303(5) Uani d . . . 1 . .
H H10 0.735307 0.28386 0.647963 0.045 Uiso calc U . R 1 . .
H H12 0.668863 0.350312 0.68653 0.045 Uiso calc U . R 1 . .
H H11 0.702282 0.475745 0.65376 0.045 Uiso calc U . R 1 . .
C C18 0.3984(4) 0.1892(3) 0.66567(7) 0.0305(5) Uani d . . . 1 . .
H H32 0.487426 0.10201 0.667095 0.037 Uiso calc U . R 1 . .
H H13 0.296198 0.146925 0.652318 0.037 Uiso calc U . R 1 . .
C C19 0.3471(3) 0.2509(3) 0.70422(6) 0.0292(5) Uani d . . . 1 . .
H H14 0.429826 0.208758 0.72259 0.035 Uiso calc U . R 1 . .
H H15 0.229437 0.21151 0.710604 0.035 Uiso calc U . R 1 . .
C C20 0.4153(3) 0.6485(2) 0.64913(6) 0.0243(4) Uani d . . . 1 . .
H H17 0.329282 0.734017 0.65547 0.029 Uiso calc U . R 1 . .
H H18 0.524389 0.674115 0.662163 0.029 Uiso calc U . R 1 . .
C C21 0.4488(3) 0.6530(3) 0.60801(6) 0.0237(4) Uani d . . . 1 . .
C C22 0.1613(3) 0.4584(3) 0.64709(6) 0.0278(4) Uani d . . . 1 . .
H H21 0.086122 0.544409 0.657006 0.042 Uiso calc U . R 1 . .
H H19 0.116834 0.350773 0.654403 0.042 Uiso calc U . R 1 . .
H H20 0.162852 0.465874 0.620455 0.042 Uiso calc U . R 1 . .
C C23 0.2150(4) 0.7051(3) 0.72783(6) 0.0363(6) Uani d . . . 1 . .
H H30 0.134074 0.748361 0.746026 0.055 Uiso calc U . R 1 . .
H H31 0.180811 0.743327 0.70357 0.055 Uiso calc U . R 1 . .
H H29 0.332579 0.743653 0.733311 0.055 Uiso calc U . R 1 . .
C C24 0.4880(3) 0.2121(3) 0.58002(6) 0.0283(5) Uani d . . . 1 . .
H H33 0.599669 0.150979 0.582668 0.034 Uiso calc U . R 1 . .
C C25 0.4774(4) 0.2975(3) 0.54257(6) 0.0301(5) Uani d . . . 1 . .
H H35 0.359531 0.285543 0.532191 0.036 Uiso calc U . R 1 . .
H H34 0.561732 0.24813 0.525458 0.036 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 C2 . 1.330(3) ?
O1 C1 . 1.447(3) ?
O2 C15 . 1.200(3) ?
O3 C15 . 1.351(3) ?
O3 C12 . 1.478(3) ?
O4 C21 . 1.226(3) ?
O5 C2 . 1.199(3) ?
O6 C24 . 1.424(3) ?
O6 H36 . 0.84 ?
C1 H25 . 0.98 ?
C1 H24 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.513(3) ?
C3 C4 . 1.521(3) ?
C3 H27 . 0.99 ?
C3 H26 . 0.99 ?
C4 C5 . 1.535(3) ?
C4 H23 . 0.99 ?
C4 H22 . 0.99 ?
C5 C23 . 1.531(4) ?
C5 C6 . 1.541(3) ?
C5 H28 . 1.0 ?
C6 C7 . 1.561(3) ?
C6 C19 . 1.567(3) ?
C6 H16 . 1.0 ?
C7 C20 . 1.539(3) ?
C7 C22 . 1.547(3) ?
C7 C8 . 1.562(3) ?
C8 C9 . 1.501(3) ?
C8 C18 . 1.534(3) ?
C8 C17 . 1.554(3) ?
C9 C10 . 1.346(3) ?
C9 C24 . 1.513(3) ?
C10 C21 . 1.465(3) ?
C10 C11 . 1.514(3) ?
C11 C12 . 1.542(3) ?
C11 C25 . 1.549(3) ?
C11 H9 . 1.0 ?
C12 C16 . 1.512(4) ?
C12 C13 . 1.541(3) ?
C13 C14 . 1.521(4) ?
C13 H7 . 0.99 ?
C13 H6 . 0.99 ?
C14 C15 . 1.511(3) ?
C14 H8 . 0.99 ?
C14 H2 . 0.99 ?
C16 H4 . 0.98 ?
C16 H3 . 0.98 ?
C16 H5 . 0.98 ?
C17 H10 . 0.98 ?
C17 H12 . 0.98 ?
C17 H11 . 0.98 ?
C18 C19 . 1.553(3) ?
C18 H32 . 0.99 ?
C18 H13 . 0.99 ?
C19 H14 . 0.99 ?
C19 H15 . 0.99 ?
C20 C21 . 1.532(3) ?
C20 H17 . 0.99 ?
C20 H18 . 0.99 ?
C22 H21 . 0.98 ?
C22 H19 . 0.98 ?
C22 H20 . 0.98 ?
C23 H30 . 0.98 ?
C23 H31 . 0.98 ?
C23 H29 . 0.98 ?
C24 C25 . 1.543(3) ?
C24 H33 . 1.0 ?
C25 H35 . 0.99 ?
C25 H34 . 0.99 ?

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
C2 O1 C1 . . 116.0(2) ?
C15 O3 C12 . . 110.95(18) ?
C24 O6 H36 . . 109.5 ?
O1 C1 H25 . . 109.5 ?
O1 C1 H24 . . 109.5 ?
H25 C1 H24 . . 109.5 ?
O1 C1 H1 . . 109.5 ?
H25 C1 H1 . . 109.5 ?
H24 C1 H1 . . 109.5 ?
O5 C2 O1 . . 123.6(2) ?
O5 C2 C3 . . 125.1(2) ?
O1 C2 C3 . . 111.3(2) ?
C2 C3 C4 . . 112.79(19) ?
C2 C3 H27 . . 109.0 ?
C4 C3 H27 . . 109.0 ?
C2 C3 H26 . . 109.0 ?
C4 C3 H26 . . 109.0 ?
H27 C3 H26 . . 107.8 ?
C3 C4 C5 . . 114.22(19) ?
C3 C4 H23 . . 108.7 ?
C5 C4 H23 . . 108.7 ?
C3 C4 H22 . . 108.7 ?
C5 C4 H22 . . 108.7 ?
H23 C4 H22 . . 107.6 ?
C23 C5 C4 . . 111.0(2) ?
C23 C5 C6 . . 111.6(2) ?
C4 C5 C6 . . 108.95(18) ?
C23 C5 H28 . . 108.4 ?
C4 C5 H28 . . 108.4 ?
C6 C5 H28 . . 108.4 ?
C5 C6 C7 . . 119.81(17) ?
C5 C6 C19 . . 111.97(19) ?
C7 C6 C19 . . 102.14(17) ?
C5 C6 H16 . . 107.4 ?
C7 C6 H16 . . 107.4 ?
C19 C6 H16 . . 107.4 ?
C20 C7 C22 . . 108.14(17) ?
C20 C7 C6 . . 118.07(17) ?
C22 C7 C6 . . 109.71(18) ?
C20 C7 C8 . . 108.95(18) ?
C22 C7 C8 . . 111.15(17) ?
C6 C7 C8 . . 100.62(16) ?
C9 C8 C18 . . 119.59(19) ?
C9 C8 C17 . . 104.73(19) ?
C18 C8 C17 . . 107.96(18) ?
C9 C8 C7 . . 109.17(17) ?
C18 C8 C7 . . 102.48(19) ?
C17 C8 C7 . . 113.21(17) ?
C10 C9 C8 . . 121.37(19) ?
C10 C9 C24 . . 111.3(2) ?
C8 C9 C24 . . 127.3(2) ?
C9 C10 C21 . . 121.6(2) ?
C9 C10 C11 . . 112.86(19) ?
C21 C10 C11 . . 125.23(19) ?
C10 C11 C12 . . 114.32(18) ?
C10 C11 C25 . . 101.64(17) ?
C12 C11 C25 . . 112.10(19) ?
C10 C11 H9 . . 109.5 ?
C12 C11 H9 . . 109.5 ?
C25 C11 H9 . . 109.5 ?
O3 C12 C16 . . 106.2(2) ?
O3 C12 C13 . . 102.89(17) ?
C16 C12 C13 . . 113.7(2) ?
O3 C12 C11 . . 107.19(18) ?
C16 C12 C11 . . 114.8(2) ?
C13 C12 C11 . . 110.98(19) ?
C14 C13 C12 . . 103.72(18) ?
C14 C13 H7 . . 111.0 ?
C12 C13 H7 . . 111.0 ?
C14 C13 H6 . . 111.0 ?
C12 C13 H6 . . 111.0 ?
H7 C13 H6 . . 109.0 ?
C15 C14 C13 . . 103.59(18) ?
C15 C14 H8 . . 111.0 ?
C13 C14 H8 . . 111.0 ?
C15 C14 H2 . . 111.0 ?
C13 C14 H2 . . 111.0 ?
H8 C14 H2 . . 109.0 ?
O2 C15 O3 . . 121.8(2) ?
O2 C15 C14 . . 128.0(2) ?
O3 C15 C14 . . 110.2(2) ?
C12 C16 H4 . . 109.5 ?
C12 C16 H3 . . 109.5 ?
H4 C16 H3 . . 109.5 ?
C12 C16 H5 . . 109.5 ?
H4 C16 H5 . . 109.5 ?
H3 C16 H5 . . 109.5 ?
C8 C17 H10 . . 109.5 ?
C8 C17 H12 . . 109.5 ?
H10 C17 H12 . . 109.5 ?
C8 C17 H11 . . 109.5 ?
H10 C17 H11 . . 109.5 ?
H12 C17 H11 . . 109.5 ?
C8 C18 C19 . . 102.99(18) ?
C8 C18 H32 . . 111.2 ?
C19 C18 H32 . . 111.2 ?
C8 C18 H13 . . 111.2 ?
C19 C18 H13 . . 111.2 ?
H32 C18 H13 . . 109.1 ?
C18 C19 C6 . . 107.87(18) ?
C18 C19 H14 . . 110.1 ?
C6 C19 H14 . . 110.1 ?
C18 C19 H15 . . 110.1 ?
C6 C19 H15 . . 110.1 ?
H14 C19 H15 . . 108.4 ?
C21 C20 C7 . . 112.34(17) ?
C21 C20 H17 . . 109.1 ?
C7 C20 H17 . . 109.1 ?
C21 C20 H18 . . 109.1 ?
C7 C20 H18 . . 109.1 ?
H17 C20 H18 . . 107.9 ?
O4 C21 C10 . . 121.0(2) ?
O4 C21 C20 . . 120.38(19) ?
C10 C21 C20 . . 118.46(19) ?
C7 C22 H21 . . 109.5 ?
C7 C22 H19 . . 109.5 ?
H21 C22 H19 . . 109.5 ?
C7 C22 H20 . . 109.5 ?
H21 C22 H20 . . 109.5 ?
H19 C22 H20 . . 109.5 ?
C5 C23 H30 . . 109.5 ?
C5 C23 H31 . . 109.5 ?
H30 C23 H31 . . 109.5 ?
C5 C23 H29 . . 109.5 ?
H30 C23 H29 . . 109.5 ?
H31 C23 H29 . . 109.5 ?
O6 C24 C9 . . 110.0(2) ?
O6 C24 C25 . . 110.6(2) ?
C9 C24 C25 . . 103.20(18) ?
O6 C24 H33 . . 110.9 ?
C9 C24 H33 . . 110.9 ?
C25 C24 H33 . . 110.9 ?
C24 C25 C11 . . 107.06(18) ?
C24 C25 H35 . . 110.3 ?
C11 C25 H35 . . 110.3 ?
C24 C25 H34 . . 110.3 ?
C11 C25 H34 . . 110.3 ?
H35 C25 H34 . . 108.6 ?

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
C1 O1 C2 O5 . . . . 2.0(4) ?
C1 O1 C2 C3 . . . . 179.4(2) ?
O5 C2 C3 C4 . . . . -22.4(3) ?
O1 C2 C3 C4 . . . . 160.3(2) ?
C2 C3 C4 C5 . . . . 168.59(19) ?
C3 C4 C5 C23 . . . . 58.3(3) ?
C3 C4 C5 C6 . . . . -178.30(19) ?
C23 C5 C6 C7 . . . . -60.1(3) ?
C4 C5 C6 C7 . . . . 176.93(19) ?
C23 C5 C6 C19 . . . . -179.6(2) ?
C4 C5 C6 C19 . . . . 57.4(2) ?
C5 C6 C7 C20 . . . . 77.5(3) ?
C19 C6 C7 C20 . . . . -158.1(2) ?
C5 C6 C7 C22 . . . . -47.0(3) ?
C19 C6 C7 C22 . . . . 77.4(2) ?
C5 C6 C7 C8 . . . . -164.18(19) ?
C19 C6 C7 C8 . . . . -39.8(2) ?
C20 C7 C8 C9 . . . . -58.0(2) ?
C22 C7 C8 C9 . . . . 61.0(2) ?
C6 C7 C8 C9 . . . . 177.16(17) ?
C20 C7 C8 C18 . . . . 174.19(17) ?
C22 C7 C8 C18 . . . . -66.7(2) ?
C6 C7 C8 C18 . . . . 49.4(2) ?
C20 C7 C8 C17 . . . . 58.2(2) ?
C22 C7 C8 C17 . . . . 177.25(18) ?
C6 C7 C8 C17 . . . . -66.6(2) ?
C18 C8 C9 C10 . . . . 158.5(2) ?
C17 C8 C9 C10 . . . . -80.5(3) ?
C7 C8 C9 C10 . . . . 41.0(3) ?
C18 C8 C9 C24 . . . . -24.9(4) ?
C17 C8 C9 C24 . . . . 96.1(3) ?
C7 C8 C9 C24 . . . . -142.4(2) ?
C8 C9 C10 C21 . . . . -14.6(3) ?
C24 C9 C10 C21 . . . . 168.3(2) ?
C8 C9 C10 C11 . . . . 171.8(2) ?
C24 C9 C10 C11 . . . . -5.3(3) ?
C9 C10 C11 C12 . . . . -105.2(2) ?
C21 C10 C11 C12 . . . . 81.5(3) ?
C9 C10 C11 C25 . . . . 15.8(2) ?
C21 C10 C11 C25 . . . . -157.6(2) ?
C15 O3 C12 C16 . . . . 142.8(2) ?
C15 O3 C12 C13 . . . . 23.1(2) ?
C15 O3 C12 C11 . . . . -94.0(2) ?
C10 C11 C12 O3 . . . . -59.0(2) ?
C25 C11 C12 O3 . . . . -173.96(17) ?
C10 C11 C12 C16 . . . . 58.8(3) ?
C25 C11 C12 C16 . . . . -56.2(3) ?
C10 C11 C12 C13 . . . . -170.60(18) ?
C25 C11 C12 C13 . . . . 74.4(2) ?
O3 C12 C13 C14 . . . . -29.1(2) ?
C16 C12 C13 C14 . . . . -143.6(2) ?
C11 C12 C13 C14 . . . . 85.2(2) ?
C12 C13 C14 C15 . . . . 25.2(2) ?
C12 O3 C15 O2 . . . . 175.4(2) ?
C12 O3 C15 C14 . . . . -7.2(3) ?
C13 C14 C15 O2 . . . . 165.1(3) ?
C13 C14 C15 O3 . . . . -12.0(3) ?
C9 C8 C18 C19 . . . . -159.1(2) ?
C17 C8 C18 C19 . . . . 81.5(2) ?
C7 C8 C18 C19 . . . . -38.3(2) ?
C8 C18 C19 C6 . . . . 13.0(3) ?
C5 C6 C19 C18 . . . . 146.47(19) ?
C7 C6 C19 C18 . . . . 17.0(2) ?
C22 C7 C20 C21 . . . . -69.6(2) ?
C6 C7 C20 C21 . . . . 165.18(19) ?
C8 C7 C20 C21 . . . . 51.4(2) ?
C9 C10 C21 O4 . . . . -169.8(2) ?
C11 C10 C21 O4 . . . . 3.0(4) ?
C9 C10 C21 C20 . . . . 5.9(3) ?
C11 C10 C21 C20 . . . . 178.7(2) ?
C7 C20 C21 O4 . . . . 150.0(2) ?
C7 C20 C21 C10 . . . . -25.7(3) ?
C10 C9 C24 O6 . . . . -125.8(2) ?
C8 C9 C24 O6 . . . . 57.3(3) ?
C10 C9 C24 C25 . . . . -7.8(3) ?
C8 C9 C24 C25 . . . . 175.3(2) ?
O6 C24 C25 C11 . . . . 134.9(2) ?
C9 C24 C25 C11 . . . . 17.2(3) ?
C10 C11 C25 C24 . . . . -19.7(2) ?
C12 C11 C25 C24 . . . . 102.8(2) ?

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
O6 H36 O4 1_545 0.84 1.92 2.745(2) 166.9 ?
C1 H24 O6 3_556 0.98 2.65 3.362(4) 129.8 ?
C14 H8 O4 2_566 0.99 2.58 3.499(3) 153.5 ?
C14 H2 O3 2_466 0.99 2.65 3.597(3) 161.3 ?
C20 H18 O5 3_656 0.99 2.50 3.412(3) 152.2 ?



####################################################################### 
# 
# 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_kfc81313
_database_code_depnum_ccdc_archive 'CCDC 2258231'
loop_
_audit_author_name
_audit_author_address
'ganolearate F'
;Kunming Institute of Botany, Chinese Acadey of Sciences
China
;
_audit_update_record             
;
2023-04-23 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H38 O6'
_chemical_formula_sum            'C26 H38 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         446.56
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   10.8614(3)
_cell_length_b                   36.7053(9)
_cell_length_c                   6.0922(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2428.78(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.4075
_cell_measurement_theta_max      68.3218
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968

_exptl_absorpt_coefficient_mu    0.689
_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  0.79
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(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            15579
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_full        68.32
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6

_refine_special_details          
;
;

_reflns_number_total             4402
_reflns_number_gt                3996
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0960
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         4402
_refine_ls_number_parameters     296
_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)+(0.0450P)²+0.3020P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1585 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 vV6.2.15'
_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 0.61043(18) 0.13965(4) 0.5147(2) 0.0363(4) Uani d . . . 1 . .
O O2 0.8693(3) 0.54824(6) -0.0182(3) 0.0558(6) Uani d . . . 1 . .
O O3 0.48438(18) 0.27066(4) 0.6251(2) 0.0350(4) Uani d . . . 1 . .
H H38 0.484991 0.248236 0.597528 0.053 Uiso calc U . R 1 . .
O O4 0.53417(17) 0.19296(5) 0.6284(2) 0.0360(4) Uani d . . . 1 . .
O O5 0.84610(17) 0.38307(4) -0.0116(3) 0.0366(4) Uani d . . . 1 . .
O O6 0.7098(4) 0.52084(8) -0.1714(5) 0.0968(13) Uani d . . . 1 . .
C C1 0.6194(3) 0.12839(7) 0.7412(4) 0.0389(5) Uani d . . . 1 . .
H H17 0.675608 0.144727 0.819743 0.058 Uiso calc U . R 1 . .
H H1 0.651047 0.103408 0.748254 0.058 Uiso calc U . R 1 . .
H H16 0.53781 0.129385 0.809487 0.058 Uiso calc U . R 1 . .
C C2 0.5641(2) 0.17279(6) 0.4808(3) 0.0299(4) Uani d . . . 1 . .
C C3 0.5524(2) 0.18057(6) 0.2388(3) 0.0333(5) Uani d . . . 1 . .
H H15 0.491169 0.163633 0.17486 0.04 Uiso calc U . R 1 . .
H H18 0.632531 0.175691 0.167194 0.04 Uiso calc U . R 1 . .
C C4 0.5136(2) 0.21945(6) 0.1873(3) 0.0296(4) Uani d . . . 1 . .
H H13 0.43991 0.225409 0.275879 0.036 Uiso calc U . R 1 . .
H H14 0.489744 0.220821 0.030729 0.036 Uiso calc U . R 1 . .
C C5 0.61352(19) 0.24849(6) 0.2321(3) 0.0258(4) Uani d . . . 1 . .
H H19 0.651451 0.243522 0.378688 0.031 Uiso calc U . R 1 . .
C C6 0.55236(19) 0.28610(6) 0.2383(3) 0.0256(4) Uani d . . . 1 . .
H H23 0.506072 0.288827 0.097325 0.031 Uiso calc U . R 1 . .
C C7 0.6330(2) 0.32076(6) 0.2637(3) 0.0249(4) Uani d . . . 1 . .
C C8 0.7082(2) 0.33415(6) 0.0664(3) 0.0290(4) Uani d . . . 1 . .
H H31 0.656094 0.333067 -0.066727 0.035 Uiso calc U . R 1 . .
H H30 0.778907 0.317538 0.043843 0.035 Uiso calc U . R 1 . .
C C9 0.7565(2) 0.37314(6) 0.0947(3) 0.0285(4) Uani d . . . 1 . .
C C10 0.6942(2) 0.39693(6) 0.2545(3) 0.0302(4) Uani d . . . 1 . .
C C11 0.7357(2) 0.43497(6) 0.3214(3) 0.0321(5) Uani d . . . 1 . .
C C12 0.7486(2) 0.46002(6) 0.1194(4) 0.0370(5) Uani d . . . 1 . .
H H35 0.810882 0.449462 0.019137 0.044 Uiso calc U . R 1 . .
H H36 0.669059 0.46051 0.04013 0.044 Uiso calc U . R 1 . .
C C13 0.7859(3) 0.49902(7) 0.1739(4) 0.0417(5) Uani d . . . 1 . .
H H5 0.729608 0.508824 0.287246 0.05 Uiso calc U . R 1 . .
H H37 0.870284 0.499071 0.235109 0.05 Uiso calc U . R 1 . .
C C14 0.7818(3) 0.52319(7) -0.0249(4) 0.0449(6) Uani d . . . 1 . .
C C15 0.8700(4) 0.57407(9) -0.1983(5) 0.0652(10) Uani d . . . 1 . .
H H2 0.88099 0.560988 -0.337178 0.098 Uiso calc U . R 1 . .
H H4 0.937827 0.591366 -0.178313 0.098 Uiso calc U . R 1 . .
H H3 0.791685 0.587319 -0.201213 0.098 Uiso calc U . R 1 . .
C C16 0.5324(2) 0.34995(6) 0.3154(3) 0.0278(4) Uani d . . . 1 . .
C C17 0.5931(2) 0.38570(6) 0.3642(3) 0.0287(4) Uani d . . . 1 . .
C C18 0.5449(2) 0.41468(6) 0.5101(3) 0.0352(5) Uani d . . . 1 . .
H H6 0.51268 0.408637 0.659432 0.042 Uiso calc U . R 1 . .
C C19 0.5022(3) 0.44887(7) 0.3907(4) 0.0413(5) Uani d . . . 1 . .
H H8 0.490229 0.447321 0.229892 0.05 Uiso calc U . R 1 . .
H H7 0.44354 0.465083 0.467826 0.05 Uiso calc U . R 1 . .
C C20 0.6311(3) 0.44693(6) 0.4764(4) 0.0362(5) Uani d . . . 1 . .
H H9 0.652805 0.46214 0.606936 0.043 Uiso calc U . R 1 . .
C C21 0.4561(2) 0.33124(6) 0.4940(3) 0.0314(4) Uani d . . . 1 . .
H H11 0.371229 0.341089 0.497441 0.038 Uiso calc U . R 1 . .
H H10 0.494204 0.334684 0.640079 0.038 Uiso calc U . R 1 . .
C C22 0.4556(2) 0.29054(6) 0.4288(3) 0.0287(4) Uani d . . . 1 . .
H H12 0.371971 0.283453 0.375117 0.034 Uiso calc U . R 1 . .
C C23 0.7138(2) 0.24558(6) 0.0555(3) 0.0324(4) Uani d . . . 1 . .
H H22 0.681878 0.254914 -0.084093 0.049 Uiso calc U . R 1 . .
H H20 0.737848 0.220017 0.03773 0.049 Uiso calc U . R 1 . .
H H21 0.785606 0.259947 0.099985 0.049 Uiso calc U . R 1 . .
C C24 0.4455(2) 0.35807(7) 0.1190(4) 0.0345(5) Uani d . . . 1 . .
H H24 0.389853 0.378097 0.157654 0.052 Uiso calc U . R 1 . .
H H25 0.397077 0.336267 0.084706 0.052 Uiso calc U . R 1 . .
H H26 0.494588 0.364982 -0.009361 0.052 Uiso calc U . R 1 . .
C C25 0.7221(2) 0.31535(6) 0.4588(3) 0.0287(4) Uani d . . . 1 . .
H H29 0.787409 0.298309 0.416571 0.043 Uiso calc U . R 1 . .
H H27 0.676698 0.305476 0.58444 0.043 Uiso calc U . R 1 . .
H H28 0.75868 0.338819 0.499088 0.043 Uiso calc U . R 1 . .
C C26 0.8562(3) 0.43281(7) 0.4521(4) 0.0403(5) Uani d . . . 1 . .
H H34 0.847708 0.414713 0.569338 0.06 Uiso calc U . R 1 . .
H H32 0.874343 0.456685 0.51642 0.06 Uiso calc U . R 1 . .
H H33 0.923474 0.425667 0.353926 0.06 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 C2 . 1.332(3) ?
O1 C1 . 1.444(3) ?
O2 C14 . 1.323(4) ?
O2 C15 . 1.450(3) ?
O3 C22 . 1.435(2) ?
O3 H38 . 0.84 ?
O4 C2 . 1.209(3) ?
O5 C9 . 1.224(3) ?
O6 C14 . 1.190(4) ?
C1 H17 . 0.98 ?
C1 H1 . 0.98 ?
C1 H16 . 0.98 ?
C2 C3 . 1.508(3) ?
C3 C4 . 1.520(3) ?
C3 H15 . 0.99 ?
C3 H18 . 0.99 ?
C4 C5 . 1.545(3) ?
C4 H13 . 0.99 ?
C4 H14 . 0.99 ?
C5 C6 . 1.532(3) ?
C5 C23 . 1.535(3) ?
C5 H19 . 1.0 ?
C6 C7 . 1.553(3) ?
C6 C22 . 1.574(3) ?
C6 H23 . 1.0 ?
C7 C8 . 1.534(3) ?
C7 C25 . 1.546(3) ?
C7 C16 . 1.563(3) ?
C8 C9 . 1.534(3) ?
C8 H31 . 0.99 ?
C8 H30 . 0.99 ?
C9 C10 . 1.473(3) ?
C10 C17 . 1.350(3) ?
C10 C11 . 1.523(3) ?
C11 C26 . 1.533(3) ?
C11 C20 . 1.542(3) ?
C11 C12 . 1.543(3) ?
C12 C13 . 1.524(3) ?
C12 H35 . 0.99 ?
C12 H36 . 0.99 ?
C13 C14 . 1.502(3) ?
C13 H5 . 0.99 ?
C13 H37 . 0.99 ?
C15 H2 . 0.98 ?
C15 H4 . 0.98 ?
C15 H3 . 0.98 ?
C16 C17 . 1.498(3) ?
C16 C21 . 1.530(3) ?
C16 C24 . 1.553(3) ?
C17 C18 . 1.481(3) ?
C18 C20 . 1.523(3) ?
C18 C19 . 1.523(3) ?
C18 H6 . 1.0 ?
C19 C20 . 1.496(4) ?
C19 H8 . 0.99 ?
C19 H7 . 0.99 ?
C20 H9 . 1.0 ?
C21 C22 . 1.546(3) ?
C21 H11 . 0.99 ?
C21 H10 . 0.99 ?
C22 H12 . 1.0 ?
C23 H22 . 0.98 ?
C23 H20 . 0.98 ?
C23 H21 . 0.98 ?
C24 H24 . 0.98 ?
C24 H25 . 0.98 ?
C24 H26 . 0.98 ?
C25 H29 . 0.98 ?
C25 H27 . 0.98 ?
C25 H28 . 0.98 ?
C26 H34 . 0.98 ?
C26 H32 . 0.98 ?
C26 H33 . 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
C2 O1 C1 . . 115.80(18) ?
C14 O2 C15 . . 115.8(3) ?
C22 O3 H38 . . 109.5 ?
O1 C1 H17 . . 109.5 ?
O1 C1 H1 . . 109.5 ?
H17 C1 H1 . . 109.5 ?
O1 C1 H16 . . 109.5 ?
H17 C1 H16 . . 109.5 ?
H1 C1 H16 . . 109.5 ?
O4 C2 O1 . . 123.1(2) ?
O4 C2 C3 . . 126.0(2) ?
O1 C2 C3 . . 110.89(19) ?
C2 C3 C4 . . 113.76(18) ?
C2 C3 H15 . . 108.8 ?
C4 C3 H15 . . 108.8 ?
C2 C3 H18 . . 108.8 ?
C4 C3 H18 . . 108.8 ?
H15 C3 H18 . . 107.7 ?
C3 C4 C5 . . 114.63(19) ?
C3 C4 H13 . . 108.6 ?
C5 C4 H13 . . 108.6 ?
C3 C4 H14 . . 108.6 ?
C5 C4 H14 . . 108.6 ?
H13 C4 H14 . . 107.6 ?
C6 C5 C23 . . 112.79(17) ?
C6 C5 C4 . . 108.75(17) ?
C23 C5 C4 . . 109.04(17) ?
C6 C5 H19 . . 108.7 ?
C23 C5 H19 . . 108.7 ?
C4 C5 H19 . . 108.7 ?
C5 C6 C7 . . 119.74(17) ?
C5 C6 C22 . . 113.61(16) ?
C7 C6 C22 . . 102.61(16) ?
C5 C6 H23 . . 106.7 ?
C7 C6 H23 . . 106.7 ?
C22 C6 H23 . . 106.7 ?
C8 C7 C25 . . 108.09(18) ?
C8 C7 C6 . . 119.00(15) ?
C25 C7 C6 . . 108.93(16) ?
C8 C7 C16 . . 108.11(16) ?
C25 C7 C16 . . 111.79(15) ?
C6 C7 C16 . . 100.79(16) ?
C7 C8 C9 . . 113.15(16) ?
C7 C8 H31 . . 108.9 ?
C9 C8 H31 . . 108.9 ?
C7 C8 H30 . . 108.9 ?
C9 C8 H30 . . 108.9 ?
H31 C8 H30 . . 107.8 ?
O5 C9 C10 . . 122.6(2) ?
O5 C9 C8 . . 119.38(19) ?
C10 C9 C8 . . 118.04(19) ?
C17 C10 C9 . . 121.4(2) ?
C17 C10 C11 . . 112.85(19) ?
C9 C10 C11 . . 125.8(2) ?
C10 C11 C26 . . 110.15(19) ?
C10 C11 C20 . . 101.92(19) ?
C26 C11 C20 . . 109.02(18) ?
C10 C11 C12 . . 111.08(17) ?
C26 C11 C12 . . 111.6(2) ?
C20 C11 C12 . . 112.69(19) ?
C13 C12 C11 . . 114.21(18) ?
C13 C12 H35 . . 108.7 ?
C11 C12 H35 . . 108.7 ?
C13 C12 H36 . . 108.7 ?
C11 C12 H36 . . 108.7 ?
H35 C12 H36 . . 107.6 ?
C14 C13 C12 . . 111.82(19) ?
C14 C13 H5 . . 109.3 ?
C12 C13 H5 . . 109.3 ?
C14 C13 H37 . . 109.3 ?
C12 C13 H37 . . 109.3 ?
H5 C13 H37 . . 107.9 ?
O6 C14 O2 . . 123.1(2) ?
O6 C14 C13 . . 125.5(3) ?
O2 C14 C13 . . 111.4(2) ?
O2 C15 H2 . . 109.5 ?
O2 C15 H4 . . 109.5 ?
H2 C15 H4 . . 109.5 ?
O2 C15 H3 . . 109.5 ?
H2 C15 H3 . . 109.5 ?
H4 C15 H3 . . 109.5 ?
C17 C16 C21 . . 119.34(17) ?
C17 C16 C24 . . 104.63(17) ?
C21 C16 C24 . . 107.74(19) ?
C17 C16 C7 . . 109.42(18) ?
C21 C16 C7 . . 102.38(16) ?
C24 C16 C7 . . 113.68(16) ?
C10 C17 C18 . . 111.4(2) ?
C10 C17 C16 . . 121.80(19) ?
C18 C17 C16 . . 126.3(2) ?
C17 C18 C20 . . 105.11(19) ?
C17 C18 C19 . . 114.40(18) ?
C20 C18 C19 . . 58.83(17) ?
C17 C18 H6 . . 120.7 ?
C20 C18 H6 . . 120.7 ?
C19 C18 H6 . . 120.7 ?
C20 C19 C18 . . 60.57(16) ?
C20 C19 H8 . . 117.7 ?
C18 C19 H8 . . 117.7 ?
C20 C19 H7 . . 117.7 ?
C18 C19 H7 . . 117.7 ?
H8 C19 H7 . . 114.8 ?
C19 C20 C18 . . 60.60(17) ?
C19 C20 C11 . . 119.35(19) ?
C18 C20 C11 . . 108.31(18) ?
C19 C20 H9 . . 118.2 ?
C18 C20 H9 . . 118.2 ?
C11 C20 H9 . . 118.2 ?
C16 C21 C22 . . 104.65(16) ?
C16 C21 H11 . . 110.8 ?
C22 C21 H11 . . 110.8 ?
C16 C21 H10 . . 110.8 ?
C22 C21 H10 . . 110.8 ?
H11 C21 H10 . . 108.9 ?
O3 C22 C21 . . 106.07(15) ?
O3 C22 C6 . . 114.61(18) ?
C21 C22 C6 . . 106.69(17) ?
O3 C22 H12 . . 109.8 ?
C21 C22 H12 . . 109.8 ?
C6 C22 H12 . . 109.8 ?
C5 C23 H22 . . 109.5 ?
C5 C23 H20 . . 109.5 ?
H22 C23 H20 . . 109.5 ?
C5 C23 H21 . . 109.5 ?
H22 C23 H21 . . 109.5 ?
H20 C23 H21 . . 109.5 ?
C16 C24 H24 . . 109.5 ?
C16 C24 H25 . . 109.5 ?
H24 C24 H25 . . 109.5 ?
C16 C24 H26 . . 109.5 ?
H24 C24 H26 . . 109.5 ?
H25 C24 H26 . . 109.5 ?
C7 C25 H29 . . 109.5 ?
C7 C25 H27 . . 109.5 ?
H29 C25 H27 . . 109.5 ?
C7 C25 H28 . . 109.5 ?
H29 C25 H28 . . 109.5 ?
H27 C25 H28 . . 109.5 ?
C11 C26 H34 . . 109.5 ?
C11 C26 H32 . . 109.5 ?
H34 C26 H32 . . 109.5 ?
C11 C26 H33 . . 109.5 ?
H34 C26 H33 . . 109.5 ?
H32 C26 H33 . . 109.5 ?

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
C1 O1 C2 O4 . . . . 2.0(3) ?
C1 O1 C2 C3 . . . . -176.7(2) ?
O4 C2 C3 C4 . . . . 7.8(3) ?
O1 C2 C3 C4 . . . . -173.51(19) ?
C2 C3 C4 C5 . . . . 71.1(2) ?
C3 C4 C5 C6 . . . . -163.78(16) ?
C3 C4 C5 C23 . . . . 72.9(2) ?
C23 C5 C6 C7 . . . . -54.4(2) ?
C4 C5 C6 C7 . . . . -175.52(15) ?
C23 C5 C6 C22 . . . . -176.05(17) ?
C4 C5 C6 C22 . . . . 62.9(2) ?
C5 C6 C7 C8 . . . . 74.6(2) ?
C22 C6 C7 C8 . . . . -158.52(18) ?
C5 C6 C7 C25 . . . . -49.9(2) ?
C22 C6 C7 C25 . . . . 77.05(19) ?
C5 C6 C7 C16 . . . . -167.55(16) ?
C22 C6 C7 C16 . . . . -40.65(17) ?
C25 C7 C8 C9 . . . . -69.8(2) ?
C6 C7 C8 C9 . . . . 165.39(17) ?
C16 C7 C8 C9 . . . . 51.4(2) ?
C7 C8 C9 O5 . . . . 157.5(2) ?
C7 C8 C9 C10 . . . . -21.0(3) ?
O5 C9 C10 C17 . . . . 177.8(2) ?
C8 C9 C10 C17 . . . . -3.8(3) ?
O5 C9 C10 C11 . . . . -4.6(3) ?
C8 C9 C10 C11 . . . . 173.8(2) ?
C17 C10 C11 C26 . . . . 109.4(2) ?
C9 C10 C11 C26 . . . . -68.4(3) ?
C17 C10 C11 C20 . . . . -6.2(2) ?
C9 C10 C11 C20 . . . . 176.0(2) ?
C17 C10 C11 C12 . . . . -126.5(2) ?
C9 C10 C11 C12 . . . . 55.8(3) ?
C10 C11 C12 C13 . . . . 178.1(2) ?
C26 C11 C12 C13 . . . . -58.6(3) ?
C20 C11 C12 C13 . . . . 64.4(3) ?
C11 C12 C13 C14 . . . . -173.0(2) ?
C15 O2 C14 O6 . . . . 2.3(5) ?
C15 O2 C14 C13 . . . . -177.4(3) ?
C12 C13 C14 O6 . . . . 34.6(5) ?
C12 C13 C14 O2 . . . . -145.8(3) ?
C8 C7 C16 C17 . . . . -58.9(2) ?
C25 C7 C16 C17 . . . . 59.9(2) ?
C6 C7 C16 C17 . . . . 175.50(15) ?
C8 C7 C16 C21 . . . . 173.52(17) ?
C25 C7 C16 C21 . . . . -67.6(2) ?
C6 C7 C16 C21 . . . . 47.95(18) ?
C8 C7 C16 C24 . . . . 57.6(2) ?
C25 C7 C16 C24 . . . . 176.46(18) ?
C6 C7 C16 C24 . . . . -68.0(2) ?
C9 C10 C17 C18 . . . . -178.3(2) ?
C11 C10 C17 C18 . . . . 3.8(3) ?
C9 C10 C17 C16 . . . . -5.5(3) ?
C11 C10 C17 C16 . . . . 176.58(18) ?
C21 C16 C17 C10 . . . . 155.0(2) ?
C24 C16 C17 C10 . . . . -84.5(2) ?
C7 C16 C17 C10 . . . . 37.6(3) ?
C21 C16 C17 C18 . . . . -33.5(3) ?
C24 C16 C17 C18 . . . . 87.1(2) ?
C7 C16 C17 C18 . . . . -150.79(19) ?
C10 C17 C18 C20 . . . . 0.4(3) ?
C16 C17 C18 C20 . . . . -171.95(19) ?
C10 C17 C18 C19 . . . . 62.6(3) ?
C16 C17 C18 C19 . . . . -109.7(3) ?
C17 C18 C19 C20 . . . . -93.4(2) ?
C18 C19 C20 C11 . . . . 95.6(2) ?
C17 C18 C20 C19 . . . . 109.7(2) ?
C17 C18 C20 C11 . . . . -4.3(2) ?
C19 C18 C20 C11 . . . . -114.0(2) ?
C10 C11 C20 C19 . . . . -59.9(2) ?
C26 C11 C20 C19 . . . . -176.3(2) ?
C12 C11 C20 C19 . . . . 59.3(3) ?
C10 C11 C20 C18 . . . . 6.1(2) ?
C26 C11 C20 C18 . . . . -110.3(2) ?
C12 C11 C20 C18 . . . . 125.2(2) ?
C17 C16 C21 C22 . . . . -156.74(18) ?
C24 C16 C21 C22 . . . . 84.3(2) ?
C7 C16 C21 C22 . . . . -35.8(2) ?
C16 C21 C22 O3 . . . . 132.87(18) ?
C16 C21 C22 C6 . . . . 10.3(2) ?
C5 C6 C22 O3 . . . . 33.0(2) ?
C7 C6 C22 O3 . . . . -97.8(2) ?
C5 C6 C22 C21 . . . . 150.05(17) ?
C7 C6 C22 C21 . . . . 19.3(2) ?

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
O3 H38 O4 . 0.84 2.11 2.903(2) 158.1 ?
C1 H1 O2 3_646 0.98 2.62 3.394(3) 136.2 ?
C1 H16 O5 2_456 0.98 2.46 3.421(3) 166.1 ?
C3 H15 O5 2_455 0.99 2.53 3.520(3) 176.0 ?



####################################################################### 
# 
# 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_kfc8124
_database_code_depnum_ccdc_archive 'CCDC 2258230'
loop_
_audit_author_name
_audit_author_address
'Ganolearic aicd D'
;Kunming Institute of Botany, Chinese Acadey of Sciences
China
;
_audit_update_record             
;
2023-04-23 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H40 O6'
_chemical_formula_sum            'C28 H40 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         472.60
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   8.1802(3)
_cell_length_b                   13.5202(4)
_cell_length_c                   11.2870(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.6960(10)
_cell_angle_gamma                90
_cell_volume                     1246.94(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.2688
_cell_measurement_theta_max      72.3178
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512

_exptl_absorpt_coefficient_mu    0.701
_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  0.69
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(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            22359
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         72.31
_diffrn_reflns_theta_full        72.31
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             4854
_reflns_number_gt                4832
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1017
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.977
_refine_ls_number_reflns         4854
_refine_ls_number_parameters     314
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2275 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(3)

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 vV6.2.15'
_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 0.24731(19) 0.53268(10) 0.69665(12) 0.0281(3) Uani d . . . 1 . .
O O2 0.76199(18) 0.40970(11) 0.50571(12) 0.0312(3) Uani d . . . 1 . .
O O3 1.12065(14) 0.69161(9) 0.14078(11) 0.0187(3) Uani d . . . 1 . .
O O4 1.29084(16) 0.75032(11) 0.00972(13) 0.0298(3) Uani d . . . 1 . .
O O6 0.51731(18) 0.42696(11) 0.02125(11) 0.0274(3) Uani d . . . 1 . .
H H40 0.568273 0.37317 0.017842 0.041 Uiso calc U . R 1 . .
O O7 0.4054(2) 0.40181(13) 0.74034(12) 0.0423(4) Uani d . . . 1 . .
C C1 1.1841(2) 0.86010(14) 0.15955(18) 0.0268(4) Uani d . . . 1 . .
H H18 1.169258 0.916509 0.104151 0.032 Uiso calc U . R 1 . .
H H1 1.278646 0.873654 0.215157 0.032 Uiso calc U . R 1 . .
C C2 1.0295(2) 0.84130(13) 0.22614(16) 0.0220(3) Uani d . . . 1 . .
H H16 0.931064 0.864127 0.179515 0.026 Uiso calc U . R 1 . .
H H17 1.034536 0.87528 0.303922 0.026 Uiso calc U . R 1 . .
C C3 1.02770(19) 0.72787(12) 0.24188(14) 0.0166(3) Uani d . . . 1 . .
C C4 0.85242(18) 0.68822(12) 0.23180(14) 0.0162(3) Uani d . . . 1 . .
H H15 0.789353 0.729401 0.287371 0.019 Uiso calc U . R 1 . .
C C5 0.81132(18) 0.57904(12) 0.26203(14) 0.0157(3) Uani d . . . 1 . .
C C6 0.8111(2) 0.55236(13) 0.39365(14) 0.0190(3) Uani d . . . 1 . .
H H36 0.92569 0.545296 0.424834 0.023 Uiso calc U . R 1 . .
H H11 0.760859 0.607284 0.437117 0.023 Uiso calc U . R 1 . .
C C7 0.7187(2) 0.45705(12) 0.41781(14) 0.0177(3) Uani d . . . 1 . .
C C8 0.58149(19) 0.42328(12) 0.33462(14) 0.0157(3) Uani d . . . 1 . .
C C9 0.47875(19) 0.33390(11) 0.37294(14) 0.0165(3) Uani d . . . 1 . .
C C10 0.4260(2) 0.34520(12) 0.50263(14) 0.0187(3) Uani d . . . 1 . .
H H7 0.348861 0.290988 0.518931 0.022 Uiso calc U . R 1 . .
H H6 0.524078 0.335841 0.55622 0.022 Uiso calc U . R 1 . .
C C11 0.3455(2) 0.44299(13) 0.53505(16) 0.0229(4) Uani d . . . 1 . .
H H5 0.408094 0.498609 0.502565 0.027 Uiso calc U . R 1 . .
H H4 0.23297 0.445389 0.49877 0.027 Uiso calc U . R 1 . .
C C12 0.3390(2) 0.45453(13) 0.66768(15) 0.0212(4) Uani d . . . 1 . .
C C13 0.2466(3) 0.55528(16) 0.82213(18) 0.0340(5) Uani d . . . 1 . .
H H37 0.192419 0.501635 0.863572 0.051 Uiso calc U . R 1 . .
H H3 0.187315 0.6173 0.833506 0.051 Uiso calc U . R 1 . .
H H2 0.359421 0.562171 0.854157 0.051 Uiso calc U . R 1 . .
C C14 0.5840(2) 0.23965(13) 0.36883(17) 0.0239(4) Uani d . . . 1 . .
H H10 0.607893 0.224943 0.286411 0.036 Uiso calc U . R 1 . .
H H9 0.524267 0.184105 0.402072 0.036 Uiso calc U . R 1 . .
H H8 0.686715 0.249902 0.415404 0.036 Uiso calc U . R 1 . .
C C15 0.9235(2) 0.50563(12) 0.19906(16) 0.0200(3) Uani d . . . 1 . .
H H13 1.032291 0.505466 0.239373 0.03 Uiso calc U . R 1 . .
H H12 0.932903 0.525881 0.116285 0.03 Uiso calc U . R 1 . .
H H14 0.876495 0.439045 0.201631 0.03 Uiso calc U . R 1 . .
C C16 1.2071(2) 0.76534(13) 0.09374(15) 0.0205(3) Uani d . . . 1 . .
C C17 1.12178(19) 0.69832(14) 0.35558(15) 0.0224(4) Uani d . . . 1 . .
H H19 1.145689 0.627324 0.353724 0.034 Uiso calc U . R 1 . .
H H21 1.055793 0.713022 0.423664 0.034 Uiso calc U . R 1 . .
H H20 1.224572 0.735536 0.362737 0.034 Uiso calc U . R 1 . .
C C18 0.76632(19) 0.70384(13) 0.10670(14) 0.0190(3) Uani d . . . 1 . .
H H34 0.703497 0.766452 0.104649 0.023 Uiso calc U . R 1 . .
H H35 0.848433 0.706694 0.045091 0.023 Uiso calc U . R 1 . .
C C19 0.64986(19) 0.61443(13) 0.08444(14) 0.0188(3) Uani d . . . 1 . .
H H22 0.542618 0.635948 0.049144 0.023 Uiso calc U . R 1 . .
H H23 0.698339 0.565128 0.031555 0.023 Uiso calc U . R 1 . .
C C20 0.63270(18) 0.57219(11) 0.21012(13) 0.0147(3) Uani d . . . 1 . .
C C21 0.55846(17) 0.47053(12) 0.22909(13) 0.0151(3) Uani d . . . 1 . .
C C22 0.4397(2) 0.43317(13) 0.13147(13) 0.0187(3) Uani d . . . 1 . .
H H24 0.349047 0.482572 0.121798 0.022 Uiso calc U . R 1 . .
C C23 0.3633(2) 0.33394(14) 0.16032(14) 0.0212(3) Uani d . . . 1 . .
H H30 0.440778 0.280236 0.142792 0.025 Uiso calc U . R 1 . .
H H29 0.262798 0.324224 0.109285 0.025 Uiso calc U . R 1 . .
C C24 0.32062(19) 0.32791(13) 0.28999(14) 0.0181(3) Uani d . . . 1 . .
H H25 0.255147 0.388443 0.306337 0.022 Uiso calc U . R 1 . .
C C25 0.2080(2) 0.23940(14) 0.30902(15) 0.0231(4) Uani d . . . 1 . .
C C26 0.2481(3) 0.13976(16) 0.2592(2) 0.0403(5) Uani d . . . 1 . .
H H28 0.160464 0.092997 0.275714 0.06 Uiso calc U . R 1 . .
H H26 0.351583 0.116082 0.2962 0.06 Uiso calc U . R 1 . .
H H27 0.258299 0.145196 0.173328 0.06 Uiso calc U . R 1 . .
C C28 0.0669(2) 0.25271(17) 0.36115(18) 0.0312(4) Uani d . . . 1 . .
H H39 -0.007815 0.199311 0.366703 0.037 Uiso calc U . R 1 . .
H H38 0.041017 0.315611 0.39277 0.037 Uiso calc U . R 1 . .
C C27 0.51237(18) 0.64197(12) 0.27230(14) 0.0179(3) Uani d . . . 1 . .
H H33 0.400737 0.630345 0.239985 0.027 Uiso calc U . R 1 . .
H H32 0.542946 0.710941 0.258386 0.027 Uiso calc U . R 1 . .
H H31 0.517583 0.628625 0.357738 0.027 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 C12 . 1.345(2) ?
O1 C13 . 1.449(2) ?
O2 C7 . 1.219(2) ?
O3 C16 . 1.346(2) ?
O3 C3 . 1.4840(19) ?
O4 C16 . 1.213(2) ?
O6 C22 . 1.4257(19) ?
O6 H40 . 0.84 ?
O7 C12 . 1.197(2) ?
C1 C16 . 1.497(3) ?
C1 C2 . 1.523(2) ?
C1 H18 . 0.99 ?
C1 H1 . 0.99 ?
C2 C3 . 1.544(2) ?
C2 H16 . 0.99 ?
C2 H17 . 0.99 ?
C3 C17 . 1.519(2) ?
C3 C4 . 1.530(2) ?
C4 C5 . 1.555(2) ?
C4 C18 . 1.562(2) ?
C4 H15 . 1.0 ?
C5 C6 . 1.529(2) ?
C5 C15 . 1.547(2) ?
C5 C20 . 1.5512(19) ?
C6 C7 . 1.525(2) ?
C6 H36 . 0.99 ?
C6 H11 . 0.99 ?
C7 C8 . 1.500(2) ?
C8 C21 . 1.357(2) ?
C8 C9 . 1.545(2) ?
C9 C14 . 1.540(2) ?
C9 C10 . 1.553(2) ?
C9 C24 . 1.563(2) ?
C10 C11 . 1.529(2) ?
C10 H7 . 0.99 ?
C10 H6 . 0.99 ?
C11 C12 . 1.508(2) ?
C11 H5 . 0.99 ?
C11 H4 . 0.99 ?
C13 H37 . 0.98 ?
C13 H3 . 0.98 ?
C13 H2 . 0.98 ?
C14 H10 . 0.98 ?
C14 H9 . 0.98 ?
C14 H8 . 0.98 ?
C15 H13 . 0.98 ?
C15 H12 . 0.98 ?
C15 H14 . 0.98 ?
C17 H19 . 0.98 ?
C17 H21 . 0.98 ?
C17 H20 . 0.98 ?
C18 C19 . 1.552(2) ?
C18 H34 . 0.99 ?
C18 H35 . 0.99 ?
C19 C20 . 1.542(2) ?
C19 H22 . 0.99 ?
C19 H23 . 0.99 ?
C20 C21 . 1.522(2) ?
C20 C27 . 1.554(2) ?
C21 C22 . 1.521(2) ?
C22 C23 . 1.522(2) ?
C22 H24 . 1.0 ?
C23 C24 . 1.523(2) ?
C23 H30 . 0.99 ?
C23 H29 . 0.99 ?
C24 C25 . 1.532(2) ?
C24 H25 . 1.0 ?
C25 C28 . 1.332(3) ?
C25 C26 . 1.502(3) ?
C26 H28 . 0.98 ?
C26 H26 . 0.98 ?
C26 H27 . 0.98 ?
C28 H39 . 0.95 ?
C28 H38 . 0.95 ?
C27 H33 . 0.98 ?
C27 H32 . 0.98 ?
C27 H31 . 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
C12 O1 C13 . . 115.55(16) ?
C16 O3 C3 . . 110.88(13) ?
C22 O6 H40 . . 109.5 ?
C16 C1 C2 . . 103.22(14) ?
C16 C1 H18 . . 111.1 ?
C2 C1 H18 . . 111.1 ?
C16 C1 H1 . . 111.1 ?
C2 C1 H1 . . 111.1 ?
H18 C1 H1 . . 109.1 ?
C1 C2 C3 . . 103.60(14) ?
C1 C2 H16 . . 111.0 ?
C3 C2 H16 . . 111.0 ?
C1 C2 H17 . . 111.0 ?
C3 C2 H17 . . 111.0 ?
H16 C2 H17 . . 109.0 ?
O3 C3 C17 . . 107.78(13) ?
O3 C3 C4 . . 109.84(13) ?
C17 C3 C4 . . 113.99(13) ?
O3 C3 C2 . . 103.40(13) ?
C17 C3 C2 . . 110.58(14) ?
C4 C3 C2 . . 110.69(13) ?
C3 C4 C5 . . 121.85(13) ?
C3 C4 C18 . . 113.63(13) ?
C5 C4 C18 . . 103.51(12) ?
C3 C4 H15 . . 105.5 ?
C5 C4 H15 . . 105.5 ?
C18 C4 H15 . . 105.5 ?
C6 C5 C15 . . 108.83(13) ?
C6 C5 C20 . . 108.00(13) ?
C15 C5 C20 . . 110.91(13) ?
C6 C5 C4 . . 116.56(13) ?
C15 C5 C4 . . 111.65(13) ?
C20 C5 C4 . . 100.56(12) ?
C7 C6 C5 . . 113.34(13) ?
C7 C6 H36 . . 108.9 ?
C5 C6 H36 . . 108.9 ?
C7 C6 H11 . . 108.9 ?
C5 C6 H11 . . 108.9 ?
H36 C6 H11 . . 107.7 ?
O2 C7 C8 . . 121.99(16) ?
O2 C7 C6 . . 117.47(15) ?
C8 C7 C6 . . 120.53(14) ?
C21 C8 C7 . . 118.36(15) ?
C21 C8 C9 . . 123.98(14) ?
C7 C8 C9 . . 117.62(13) ?
C14 C9 C8 . . 109.07(13) ?
C14 C9 C10 . . 106.88(13) ?
C8 C9 C10 . . 111.45(13) ?
C14 C9 C24 . . 112.78(13) ?
C8 C9 C24 . . 108.58(12) ?
C10 C9 C24 . . 108.11(13) ?
C11 C10 C9 . . 116.91(13) ?
C11 C10 H7 . . 108.1 ?
C9 C10 H7 . . 108.1 ?
C11 C10 H6 . . 108.1 ?
C9 C10 H6 . . 108.1 ?
H7 C10 H6 . . 107.3 ?
C12 C11 C10 . . 111.25(14) ?
C12 C11 H5 . . 109.4 ?
C10 C11 H5 . . 109.4 ?
C12 C11 H4 . . 109.4 ?
C10 C11 H4 . . 109.4 ?
H5 C11 H4 . . 108.0 ?
O7 C12 O1 . . 122.77(17) ?
O7 C12 C11 . . 125.61(17) ?
O1 C12 C11 . . 111.62(15) ?
O1 C13 H37 . . 109.5 ?
O1 C13 H3 . . 109.5 ?
H37 C13 H3 . . 109.5 ?
O1 C13 H2 . . 109.5 ?
H37 C13 H2 . . 109.5 ?
H3 C13 H2 . . 109.5 ?
C9 C14 H10 . . 109.5 ?
C9 C14 H9 . . 109.5 ?
H10 C14 H9 . . 109.5 ?
C9 C14 H8 . . 109.5 ?
H10 C14 H8 . . 109.5 ?
H9 C14 H8 . . 109.5 ?
C5 C15 H13 . . 109.5 ?
C5 C15 H12 . . 109.5 ?
H13 C15 H12 . . 109.5 ?
C5 C15 H14 . . 109.5 ?
H13 C15 H14 . . 109.5 ?
H12 C15 H14 . . 109.5 ?
O4 C16 O3 . . 120.74(16) ?
O4 C16 C1 . . 128.31(16) ?
O3 C16 C1 . . 110.95(14) ?
C3 C17 H19 . . 109.5 ?
C3 C17 H21 . . 109.5 ?
H19 C17 H21 . . 109.5 ?
C3 C17 H20 . . 109.5 ?
H19 C17 H20 . . 109.5 ?
H21 C17 H20 . . 109.5 ?
C19 C18 C4 . . 106.75(13) ?
C19 C18 H34 . . 110.4 ?
C4 C18 H34 . . 110.4 ?
C19 C18 H35 . . 110.4 ?
C4 C18 H35 . . 110.4 ?
H34 C18 H35 . . 108.6 ?
C20 C19 C18 . . 102.78(12) ?
C20 C19 H22 . . 111.2 ?
C18 C19 H22 . . 111.2 ?
C20 C19 H23 . . 111.2 ?
C18 C19 H23 . . 111.2 ?
H22 C19 H23 . . 109.1 ?
C21 C20 C19 . . 121.21(13) ?
C21 C20 C5 . . 112.07(13) ?
C19 C20 C5 . . 101.57(12) ?
C21 C20 C27 . . 102.67(12) ?
C19 C20 C27 . . 106.12(13) ?
C5 C20 C27 . . 113.48(12) ?
C8 C21 C22 . . 122.49(15) ?
C8 C21 C20 . . 120.59(14) ?
C22 C21 C20 . . 116.34(13) ?
O6 C22 C21 . . 110.86(13) ?
O6 C22 C23 . . 109.82(13) ?
C21 C22 C23 . . 113.12(14) ?
O6 C22 H24 . . 107.6 ?
C21 C22 H24 . . 107.6 ?
C23 C22 H24 . . 107.6 ?
C22 C23 C24 . . 111.58(13) ?
C22 C23 H30 . . 109.3 ?
C24 C23 H30 . . 109.3 ?
C22 C23 H29 . . 109.3 ?
C24 C23 H29 . . 109.3 ?
H30 C23 H29 . . 108.0 ?
C23 C24 C25 . . 110.08(13) ?
C23 C24 C9 . . 110.64(13) ?
C25 C24 C9 . . 116.29(13) ?
C23 C24 H25 . . 106.4 ?
C25 C24 H25 . . 106.4 ?
C9 C24 H25 . . 106.4 ?
C28 C25 C26 . . 119.70(18) ?
C28 C25 C24 . . 119.73(17) ?
C26 C25 C24 . . 120.33(16) ?
C25 C26 H28 . . 109.5 ?
C25 C26 H26 . . 109.5 ?
H28 C26 H26 . . 109.5 ?
C25 C26 H27 . . 109.5 ?
H28 C26 H27 . . 109.5 ?
H26 C26 H27 . . 109.5 ?
C25 C28 H39 . . 120.0 ?
C25 C28 H38 . . 120.0 ?
H39 C28 H38 . . 120.0 ?
C20 C27 H33 . . 109.5 ?
C20 C27 H32 . . 109.5 ?
H33 C27 H32 . . 109.5 ?
C20 C27 H31 . . 109.5 ?
H33 C27 H31 . . 109.5 ?
H32 C27 H31 . . 109.5 ?

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
C16 C1 C2 C3 . . . . 26.81(18) ?
C16 O3 C3 C17 . . . . -100.67(15) ?
C16 O3 C3 C4 . . . . 134.61(13) ?
C16 O3 C3 C2 . . . . 16.44(16) ?
C1 C2 C3 O3 . . . . -26.47(16) ?
C1 C2 C3 C17 . . . . 88.66(16) ?
C1 C2 C3 C4 . . . . -144.04(14) ?
O3 C3 C4 C5 . . . . 75.50(17) ?
C17 C3 C4 C5 . . . . -45.5(2) ?
C2 C3 C4 C5 . . . . -170.95(14) ?
O3 C3 C4 C18 . . . . -49.40(18) ?
C17 C3 C4 C18 . . . . -170.45(14) ?
C2 C3 C4 C18 . . . . 64.15(17) ?
C3 C4 C5 C6 . . . . 76.16(18) ?
C18 C4 C5 C6 . . . . -154.45(13) ?
C3 C4 C5 C15 . . . . -49.77(19) ?
C18 C4 C5 C15 . . . . 79.63(15) ?
C3 C4 C5 C20 . . . . -167.45(14) ?
C18 C4 C5 C20 . . . . -38.05(14) ?
C15 C5 C6 C7 . . . . -71.36(17) ?
C20 C5 C6 C7 . . . . 49.12(18) ?
C4 C5 C6 C7 . . . . 161.32(13) ?
C5 C6 C7 O2 . . . . 151.84(16) ?
C5 C6 C7 C8 . . . . -27.3(2) ?
O2 C7 C8 C21 . . . . -169.08(17) ?
C6 C7 C8 C21 . . . . 10.0(2) ?
O2 C7 C8 C9 . . . . 8.8(2) ?
C6 C7 C8 C9 . . . . -172.14(14) ?
C21 C8 C9 C14 . . . . 107.48(17) ?
C7 C8 C9 C14 . . . . -70.22(18) ?
C21 C8 C9 C10 . . . . -134.75(16) ?
C7 C8 C9 C10 . . . . 47.55(19) ?
C21 C8 C9 C24 . . . . -15.8(2) ?
C7 C8 C9 C24 . . . . 166.52(13) ?
C14 C9 C10 C11 . . . . 169.52(15) ?
C8 C9 C10 C11 . . . . 50.44(18) ?
C24 C9 C10 C11 . . . . -68.81(17) ?
C9 C10 C11 C12 . . . . -165.82(14) ?
C13 O1 C12 O7 . . . . 5.8(3) ?
C13 O1 C12 C11 . . . . -174.39(16) ?
C10 C11 C12 O7 . . . . 9.0(3) ?
C10 C11 C12 O1 . . . . -170.79(14) ?
C3 O3 C16 O4 . . . . -179.77(16) ?
C3 O3 C16 C1 . . . . 0.91(18) ?
C2 C1 C16 O4 . . . . 162.65(18) ?
C2 C1 C16 O3 . . . . -18.10(19) ?
C3 C4 C18 C19 . . . . 146.94(13) ?
C5 C4 C18 C19 . . . . 12.71(15) ?
C4 C18 C19 C20 . . . . 17.88(16) ?
C18 C19 C20 C21 . . . . -166.75(13) ?
C18 C19 C20 C5 . . . . -41.82(14) ?
C18 C19 C20 C27 . . . . 77.03(14) ?
C6 C5 C20 C21 . . . . -56.65(17) ?
C15 C5 C20 C21 . . . . 62.51(16) ?
C4 C5 C20 C21 . . . . -179.25(12) ?
C6 C5 C20 C19 . . . . 172.52(13) ?
C15 C5 C20 C19 . . . . -68.31(16) ?
C4 C5 C20 C19 . . . . 49.92(14) ?
C6 C5 C20 C27 . . . . 59.08(17) ?
C15 C5 C20 C27 . . . . 178.25(13) ?
C4 C5 C20 C27 . . . . -63.52(15) ?
C7 C8 C21 C22 . . . . 171.02(14) ?
C9 C8 C21 C22 . . . . -6.7(2) ?
C7 C8 C21 C20 . . . . -18.0(2) ?
C9 C8 C21 C20 . . . . 164.28(13) ?
C19 C20 C21 C8 . . . . 162.84(14) ?
C5 C20 C21 C8 . . . . 42.93(19) ?
C27 C20 C21 C8 . . . . -79.20(16) ?
C19 C20 C21 C22 . . . . -25.68(19) ?
C5 C20 C21 C22 . . . . -145.59(13) ?
C27 C20 C21 C22 . . . . 92.28(15) ?
C8 C21 C22 O6 . . . . -129.17(16) ?
C20 C21 C22 O6 . . . . 59.53(18) ?
C8 C21 C22 C23 . . . . -5.3(2) ?
C20 C21 C22 C23 . . . . -176.60(13) ?
O6 C22 C23 C24 . . . . 164.39(13) ?
C21 C22 C23 C24 . . . . 39.95(19) ?
C22 C23 C24 C25 . . . . 166.27(14) ?
C22 C23 C24 C9 . . . . -63.83(18) ?
C14 C9 C24 C23 . . . . -71.43(17) ?
C8 C9 C24 C23 . . . . 49.56(17) ?
C10 C9 C24 C23 . . . . 170.62(13) ?
C14 C9 C24 C25 . . . . 55.09(19) ?
C8 C9 C24 C25 . . . . 176.08(13) ?
C10 C9 C24 C25 . . . . -62.86(17) ?
C23 C24 C25 C28 . . . . -126.89(18) ?
C9 C24 C25 C28 . . . . 106.31(19) ?
C23 C24 C25 C26 . . . . 47.4(2) ?
C9 C24 C25 C26 . . . . -79.4(2) ?



