# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zcw_c_2a
_database_code_depnum_ccdc_archive 'CCDC 2009862'
loop_
_audit_author_name
_audit_author_address
'Shi-Shan Yu'
;Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College
China
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 O4'
_chemical_formula_weight         466.63

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4055(2)
_cell_length_b                   22.5129(3)
_cell_length_c                   9.43770(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.8820(10)
_cell_angle_gamma                90
_cell_volume                     2634.37(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16909
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4976
_reflns_number_gt                4397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+1.2054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4976
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 0.17709(8) 0.52283(4) 0.71106(10) 0.0226(2) Uani 1 1 d . . . . .
O27 O 0.13271(9) 0.38146(4) 0.34396(10) 0.0268(2) Uani 1 1 d . . . . .
O20 O 0.28156(8) 0.42978(4) 0.84444(10) 0.0237(2) Uani 1 1 d . . . . .
O24 O 0.15290(9) 0.52003(4) 1.01342(11) 0.0286(2) Uani 1 1 d . . . . .
H24 H 0.1631 0.5324 0.9309 0.043 Uiso 1 1 calc R U . . .
C6 C 0.15505(11) 0.45526(6) 0.51860(14) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.14821(11) 0.39343(6) 0.47062(14) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.17793(11) 0.42097(6) 0.77309(14) 0.0211(3) Uani 1 1 d . . . . .
C25 C 0.31889(11) 0.57280(6) 0.58805(14) 0.0207(3) Uani 1 1 d . . . . .
H25A H 0.3391 0.5342 0.5463 0.025 Uiso 1 1 calc R U . . .
H25B H 0.3591 0.5770 0.6799 0.025 Uiso 1 1 calc R U . . .
C24 C 0.35250(11) 0.62320(6) 0.48829(14) 0.0204(3) Uani 1 1 d . . . . .
H24A H 0.3297 0.6614 0.5323 0.025 Uiso 1 1 calc R U . . .
C5 C 0.16936(11) 0.46717(6) 0.65755(14) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.19840(11) 0.57270(6) 0.61438(14) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.16090(11) 0.34534(6) 0.57725(15) 0.0221(3) Uani 1 1 d . . . . .
C18 C 0.28688(11) 0.61655(6) 0.34664(14) 0.0206(3) Uani 1 1 d . . . . .
H18 H 0.3069 0.5773 0.3052 0.025 Uiso 1 1 calc R U . . .
C16 C 0.13223(11) 0.56569(6) 0.47569(14) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.0545 0.5714 0.4969 0.026 Uiso 1 1 calc R U . . .
C3 C 0.17407(12) 0.35910(6) 0.71376(15) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.1817 0.3272 0.7791 0.028 Uiso 1 1 calc R U . . .
C10 C 0.09296(11) 0.42962(6) 0.88876(14) 0.0227(3) Uani 1 1 d . . . . .
H10A H 0.0346 0.4566 0.8549 0.027 Uiso 1 1 calc R U . . .
H10B H 0.0609 0.3911 0.9153 0.027 Uiso 1 1 calc R U . . .
C12 C 0.27022(12) 0.43177(6) 0.99683(14) 0.0241(3) Uani 1 1 d . . . . .
C15 C 0.14480(12) 0.50381(6) 0.40982(14) 0.0224(3) Uani 1 1 d . . . . .
H15A H 0.0814 0.4956 0.3464 0.027 Uiso 1 1 calc R U . . .
H15B H 0.2096 0.5036 0.3514 0.027 Uiso 1 1 calc R U . . .
C11 C 0.15637(12) 0.45694(6) 1.01480(15) 0.0240(3) Uani 1 1 d . . . . .
H11 H 0.1268 0.4419 1.1054 0.029 Uiso 1 1 calc R U . . .
C7 C 0.15880(12) 0.28188(6) 0.52513(16) 0.0261(3) Uani 1 1 d . . . . .
H7A H 0.2073 0.2783 0.4443 0.031 Uiso 1 1 calc R U . . .
H7B H 0.1873 0.2557 0.6019 0.031 Uiso 1 1 calc R U . . .
C17 C 0.16465(11) 0.61456(6) 0.37162(15) 0.0228(3) Uani 1 1 d . . . . .
H17A H 0.1417 0.6535 0.4088 0.027 Uiso 1 1 calc R U . . .
H17B H 0.1257 0.6080 0.2797 0.027 Uiso 1 1 calc R U . . .
C19 C 0.30794(12) 0.66345(6) 0.23512(15) 0.0257(3) Uani 1 1 d . . . . .
C27 C 0.16246(12) 0.62581(6) 0.70037(15) 0.0260(3) Uani 1 1 d . . . . .
H27A H 0.0862 0.6214 0.7221 0.039 Uiso 1 1 calc R U . . .
H27B H 0.1723 0.6623 0.6456 0.039 Uiso 1 1 calc R U . . .
H27C H 0.2058 0.6280 0.7889 0.039 Uiso 1 1 calc R U . . .
C23 C 0.47764(12) 0.62662(7) 0.47211(16) 0.0277(3) Uani 1 1 d . . . . .
C8 C 0.04848(13) 0.26072(7) 0.47913(17) 0.0290(3) Uani 1 1 d . . . . .
H8 H 0.0142 0.2797 0.3999 0.035 Uiso 1 1 calc R U . . .
C14 C 0.28013(13) 0.36902(7) 1.05751(16) 0.0298(3) Uani 1 1 d . . . . .
H14A H 0.2189 0.3450 1.0228 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2803 0.3708 1.1613 0.045 Uiso 1 1 calc R U . . .
H14C H 0.3475 0.3510 1.0274 0.045 Uiso 1 1 calc R U . . .
C13 C 0.36081(13) 0.47116(7) 1.05439(17) 0.0326(4) Uani 1 1 d . . . . .
H13A H 0.4304 0.4527 1.0356 0.049 Uiso 1 1 calc R U . . .
H13B H 0.3539 0.4762 1.1568 0.049 Uiso 1 1 calc R U . . .
H13C H 0.3566 0.5100 1.0079 0.049 Uiso 1 1 calc R U . . .
C20 C 0.34938(15) 0.72340(7) 0.28134(18) 0.0360(4) Uani 1 1 d . . . . .
H20A H 0.3127 0.7358 0.3681 0.043 Uiso 1 1 calc R U . . .
H20B H 0.3322 0.7529 0.2062 0.043 Uiso 1 1 calc R U . . .
C9 C -0.00412(15) 0.21753(8) 0.5411(2) 0.0395(4) Uani 1 1 d . . . . .
H9A H 0.0278 0.1976 0.6206 0.047 Uiso 1 1 calc R U . . .
H9B H -0.0739 0.2064 0.5063 0.047 Uiso 1 1 calc R U . . .
C28 C 0.29138(15) 0.65094(8) 0.09919(17) 0.0388(4) Uani 1 1 d . . . . .
H28A H 0.3057 0.6800 0.0293 0.047 Uiso 1 1 calc R U . . .
H28B H 0.2652 0.6129 0.0715 0.047 Uiso 1 1 calc R U . . .
C30 C 0.53666(14) 0.61223(10) 0.61426(19) 0.0450(5) Uani 1 1 d . . . . .
H30A H 0.5068 0.6366 0.6895 0.067 Uiso 1 1 calc R U . . .
H30B H 0.6137 0.6208 0.6069 0.067 Uiso 1 1 calc R U . . .
H30C H 0.5270 0.5701 0.6367 0.067 Uiso 1 1 calc R U . . .
C29 C 0.51698(14) 0.58282(10) 0.3644(2) 0.0459(5) Uani 1 1 d . . . . .
H29A H 0.4938 0.5427 0.3898 0.069 Uiso 1 1 calc R U . . .
H29B H 0.5959 0.5842 0.3631 0.069 Uiso 1 1 calc R U . . .
H29C H 0.4868 0.5931 0.2703 0.069 Uiso 1 1 calc R U . . .
C21 C 0.47202(17) 0.72234(9) 0.3113(2) 0.0479(5) Uani 1 1 d . . . . .
H21A H 0.5061 0.7026 0.2305 0.057 Uiso 0.85 1 calc R U P A 1
H21B H 0.4981 0.7639 0.3139 0.057 Uiso 0.85 1 calc R U P A 1
H21C H 0.5084 0.7369 0.2261 0.057 Uiso 0.15 1 calc R U P B 2
H21D H 0.4896 0.7503 0.3897 0.057 Uiso 0.15 1 calc R U P B 2
C22A C 0.51140(16) 0.69201(9) 0.4460(2) 0.0319(4) Uani 0.83 1 d . . P C 1
H22A H 0.4869 0.7160 0.5268 0.038 Uiso 0.83 1 calc R U P C 1
H22B H 0.5912 0.6935 0.4488 0.038 Uiso 0.83 1 calc R U P C 1
C22B C 0.5094(7) 0.6724(4) 0.3435(11) 0.033(2) Uani 0.17 1 d . . P C 2
H22C H 0.5880 0.6790 0.3573 0.040 Uiso 0.17 1 calc R U P C 2
H22D H 0.5006 0.6486 0.2557 0.040 Uiso 0.17 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 C5 1.3532(16) . ?
O12 C26 1.4762(15) . ?
O27 C1 1.2343(17) . ?
O20 C4 1.4452(17) . ?
O20 C12 1.4504(16) . ?
O24 C11 1.4211(17) . ?
O24 H24 0.8400 . ?
C6 C5 1.3446(19) . ?
C6 C1 1.4653(19) . ?
C6 C15 1.5020(18) . ?
C1 C2 1.4829(19) . ?
C4 C3 1.5014(19) . ?
C4 C5 1.5082(19) . ?
C4 C10 1.5544(19) . ?
C25 C26 1.5234(19) . ?
C25 C24 1.5405(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 C18 1.5495(18) . ?
C24 C23 1.5667(19) . ?
C24 H24A 1.0000 . ?
C26 C27 1.5201(19) . ?
C26 C16 1.5302(18) . ?
C2 C3 1.330(2) . ?
C2 C7 1.5109(19) . ?
C18 C19 1.5195(19) . ?
C18 C17 1.5428(19) . ?
C18 H18 1.0000 . ?
C16 C15 1.5356(19) . ?
C16 C17 1.5371(19) . ?
C16 H16 1.0000 . ?
C3 H3 0.9500 . ?
C10 C11 1.5331(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.518(2) . ?
C12 C14 1.528(2) . ?
C12 C11 1.536(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11 1.0000 . ?
C7 C8 1.500(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C28 1.323(2) . ?
C19 C20 1.504(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 C29 1.509(2) . ?
C23 C30 1.542(2) . ?
C23 C22A 1.553(2) . ?
C23 C22B 1.650(9) . ?
C8 C9 1.318(2) . ?
C8 H8 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.539(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 C22B 1.250(10) . ?
C21 C22A 1.510(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O12 C26 119.05(10) . . ?
C4 O20 C12 110.64(10) . . ?
C11 O24 H24 109.5 . . ?
C5 C6 C1 119.69(12) . . ?
C5 C6 C15 121.80(12) . . ?
C1 C6 C15 118.51(12) . . ?
O27 C1 C6 120.81(12) . . ?
O27 C1 C2 120.50(12) . . ?
C6 C1 C2 118.69(12) . . ?
O20 C4 C3 108.55(11) . . ?
O20 C4 C5 106.41(11) . . ?
C3 C4 C5 111.68(11) . . ?
O20 C4 C10 105.60(10) . . ?
C3 C4 C10 111.36(11) . . ?
C5 C4 C10 112.84(11) . . ?
C26 C25 C24 112.80(11) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C24 C18 108.12(11) . . ?
C25 C24 C23 112.62(11) . . ?
C18 C24 C23 114.51(11) . . ?
C25 C24 H24A 107.1 . . ?
C18 C24 H24A 107.1 . . ?
C23 C24 H24A 107.1 . . ?
C6 C5 O12 123.65(12) . . ?
C6 C5 C4 124.86(12) . . ?
O12 C5 C4 111.49(11) . . ?
O12 C26 C27 101.92(10) . . ?
O12 C26 C25 107.37(10) . . ?
C27 C26 C25 113.11(11) . . ?
O12 C26 C16 110.39(11) . . ?
C27 C26 C16 112.29(12) . . ?
C25 C26 C16 111.24(11) . . ?
C3 C2 C1 119.62(13) . . ?
C3 C2 C7 122.40(13) . . ?
C1 C2 C7 117.98(12) . . ?
C19 C18 C17 108.56(11) . . ?
C19 C18 C24 115.66(11) . . ?
C17 C18 C24 111.23(11) . . ?
C19 C18 H18 107.0 . . ?
C17 C18 H18 107.0 . . ?
C24 C18 H18 107.0 . . ?
C26 C16 C15 112.40(11) . . ?
C26 C16 C17 109.17(11) . . ?
C15 C16 C17 111.01(11) . . ?
C26 C16 H16 108.0 . . ?
C15 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C2 C3 C4 125.37(13) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C11 C10 C4 104.64(11) . . ?
C11 C10 H10A 110.8 . . ?
C4 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C4 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
O20 C12 C13 106.14(12) . . ?
O20 C12 C14 109.51(11) . . ?
C13 C12 C14 110.88(12) . . ?
O20 C12 C11 103.90(11) . . ?
C13 C12 C11 114.68(12) . . ?
C14 C12 C11 111.26(12) . . ?
C6 C15 C16 113.02(11) . . ?
C6 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C6 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O24 C11 C10 112.29(11) . . ?
O24 C11 C12 113.29(12) . . ?
C10 C11 C12 102.50(11) . . ?
O24 C11 H11 109.5 . . ?
C10 C11 H11 109.5 . . ?
C12 C11 H11 109.5 . . ?
C8 C7 C2 113.60(12) . . ?
C8 C7 H7A 108.8 . . ?
C2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C16 C17 C18 113.43(11) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C28 C19 C20 120.87(14) . . ?
C28 C19 C18 119.93(14) . . ?
C20 C19 C18 119.19(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C23 C30 107.11(14) . . ?
C29 C23 C22A 114.68(15) . . ?
C30 C23 C22A 102.39(14) . . ?
C29 C23 C24 112.15(13) . . ?
C30 C23 C24 110.41(12) . . ?
C22A C23 C24 109.60(13) . . ?
C29 C23 C22B 79.8(4) . . ?
C30 C23 C22B 130.8(4) . . ?
C24 C23 C22B 111.3(3) . . ?
C9 C8 C7 124.47(16) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C20 C21 111.47(14) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C19 C28 H28A 120.0 . . ?
C19 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22B C21 C20 114.6(4) . . ?
C22A C21 C20 116.90(16) . . ?
C22A C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22A C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C22B C21 H21C 108.6 . . ?
C20 C21 H21C 108.6 . . ?
C22B C21 H21D 108.6 . . ?
C20 C21 H21D 108.6 . . ?
H21C C21 H21D 107.6 . . ?
C21 C22A C23 118.76(15) . . ?
C21 C22A H22A 107.6 . . ?
C23 C22A H22A 107.6 . . ?
C21 C22A H22B 107.6 . . ?
C23 C22A H22B 107.6 . . ?
H22A C22A H22B 107.1 . . ?
C21 C22B C23 130.2(7) . . ?
C21 C22B H22C 104.7 . . ?
C23 C22B H22C 104.7 . . ?
C21 C22B H22D 104.7 . . ?
C23 C22B H22D 104.7 . . ?
H22C C22B H22D 105.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C6 C1 O27 178.39(13) . . . . ?
C15 C6 C1 O27 -1.10(19) . . . . ?
C5 C6 C1 C2 -1.95(19) . . . . ?
C15 C6 C1 C2 178.56(12) . . . . ?
C12 O20 C4 C3 -108.63(12) . . . . ?
C12 O20 C4 C5 131.03(11) . . . . ?
C12 O20 C4 C10 10.88(14) . . . . ?
C26 C25 C24 C18 -57.52(14) . . . . ?
C26 C25 C24 C23 174.94(11) . . . . ?
C1 C6 C5 O12 179.67(12) . . . . ?
C15 C6 C5 O12 -0.9(2) . . . . ?
C1 C6 C5 C4 -0.9(2) . . . . ?
C15 C6 C5 C4 178.62(12) . . . . ?
C26 O12 C5 C6 -15.96(19) . . . . ?
C26 O12 C5 C4 164.50(11) . . . . ?
O20 C4 C5 C6 121.15(14) . . . . ?
C3 C4 C5 C6 2.86(19) . . . . ?
C10 C4 C5 C6 -123.49(14) . . . . ?
O20 C4 C5 O12 -59.31(14) . . . . ?
C3 C4 C5 O12 -177.60(11) . . . . ?
C10 C4 C5 O12 56.05(15) . . . . ?
C5 O12 C26 C27 161.02(11) . . . . ?
C5 O12 C26 C25 -79.88(14) . . . . ?
C5 O12 C26 C16 41.54(16) . . . . ?
C24 C25 C26 O12 -179.83(10) . . . . ?
C24 C25 C26 C27 -68.19(15) . . . . ?
C24 C25 C26 C16 59.29(14) . . . . ?
O27 C1 C2 C3 -177.85(13) . . . . ?
C6 C1 C2 C3 2.5(2) . . . . ?
O27 C1 C2 C7 2.5(2) . . . . ?
C6 C1 C2 C7 -177.21(12) . . . . ?
C25 C24 C18 C19 178.93(11) . . . . ?
C23 C24 C18 C19 -54.63(16) . . . . ?
C25 C24 C18 C17 54.50(14) . . . . ?
C23 C24 C18 C17 -179.06(11) . . . . ?
O12 C26 C16 C15 -50.61(15) . . . . ?
C27 C26 C16 C15 -163.60(11) . . . . ?
C25 C26 C16 C15 68.48(14) . . . . ?
O12 C26 C16 C17 -174.24(10) . . . . ?
C27 C26 C16 C17 72.77(15) . . . . ?
C25 C26 C16 C17 -55.15(14) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C7 C2 C3 C4 179.46(13) . . . . ?
O20 C4 C3 C2 -119.30(15) . . . . ?
C5 C4 C3 C2 -2.3(2) . . . . ?
C10 C4 C3 C2 124.86(15) . . . . ?
O20 C4 C10 C11 12.33(14) . . . . ?
C3 C4 C10 C11 129.96(12) . . . . ?
C5 C4 C10 C11 -103.51(13) . . . . ?
C4 O20 C12 C13 -150.94(12) . . . . ?
C4 O20 C12 C14 89.31(13) . . . . ?
C4 O20 C12 C11 -29.64(14) . . . . ?
C5 C6 C15 C16 -10.20(19) . . . . ?
C1 C6 C15 C16 169.28(11) . . . . ?
C26 C16 C15 C6 35.87(16) . . . . ?
C17 C16 C15 C6 158.47(11) . . . . ?
C4 C10 C11 O24 92.82(13) . . . . ?
C4 C10 C11 C12 -29.09(13) . . . . ?
O20 C12 C11 O24 -85.54(13) . . . . ?
C13 C12 C11 O24 29.87(17) . . . . ?
C14 C12 C11 O24 156.72(12) . . . . ?
O20 C12 C11 C10 35.68(13) . . . . ?
C13 C12 C11 C10 151.09(12) . . . . ?
C14 C12 C11 C10 -82.06(13) . . . . ?
C3 C2 C7 C8 106.66(17) . . . . ?
C1 C2 C7 C8 -73.65(17) . . . . ?
C26 C16 C17 C18 54.35(15) . . . . ?
C15 C16 C17 C18 -70.11(14) . . . . ?
C19 C18 C17 C16 176.19(11) . . . . ?
C24 C18 C17 C16 -55.46(15) . . . . ?
C17 C18 C19 C28 -80.27(18) . . . . ?
C24 C18 C19 C28 153.93(15) . . . . ?
C17 C18 C19 C20 100.78(15) . . . . ?
C24 C18 C19 C20 -25.02(19) . . . . ?
C25 C24 C23 C29 82.31(16) . . . . ?
C18 C24 C23 C29 -41.77(17) . . . . ?
C25 C24 C23 C30 -37.06(17) . . . . ?
C18 C24 C23 C30 -161.14(13) . . . . ?
C25 C24 C23 C22A -149.12(13) . . . . ?
C18 C24 C23 C22A 86.81(15) . . . . ?
C25 C24 C23 C22B 169.6(4) . . . . ?
C18 C24 C23 C22B 45.5(4) . . . . ?
C2 C7 C8 C9 -115.87(17) . . . . ?
C28 C19 C20 C21 -97.80(19) . . . . ?
C18 C19 C20 C21 81.14(18) . . . . ?
C19 C20 C21 C22B -24.8(6) . . . . ?
C19 C20 C21 C22A -74.0(2) . . . . ?
C20 C21 C22A C23 55.4(3) . . . . ?
C29 C23 C22A C21 62.3(2) . . . . ?
C30 C23 C22A C21 177.97(17) . . . . ?
C24 C23 C22A C21 -64.8(2) . . . . ?
C20 C21 C22B C23 -56.7(11) . . . . ?
C29 C23 C22B C21 152.0(10) . . . . ?
C30 C23 C22B C21 -104.1(9) . . . . ?
C24 C23 C22B C21 42.1(11) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_exp_6163
_database_code_depnum_ccdc_archive 'CCDC 2009871'
loop_
_audit_author_name
_audit_author_address
'Shi-Shan Yu'
'Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College'
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.257(3)
_cell_length_b                   9.9205(7)
_cell_length_c                   23.3519(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3534.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    107(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_T_max  0.9448
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      107(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8570
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.77
_diffrn_reflns_theta_max         70.99
_reflns_number_total             3355
_reflns_number_gt                2908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+1.8217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3355
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.35286(8) 0.11976(12) 0.57369(5) 0.0238(3) Uani 1 1 d . . .
O3 O 0.42431(9) -0.50050(13) 0.77710(5) 0.0273(3) Uani 1 1 d . . .
O2 O 0.40246(8) -0.33632(12) 0.52407(5) 0.0210(3) Uani 1 1 d . . .
C17 C 0.50545(10) -0.37452(16) 0.60124(6) 0.0166(3) Uani 1 1 d . . .
H17A H 0.5251 -0.2799 0.5971 0.020 Uiso 1 1 calc R . .
H17B H 0.5409 -0.4304 0.5748 0.020 Uiso 1 1 calc R . .
C4 C 0.38593(13) -0.17720(18) 0.44998(7) 0.0240(4) Uani 1 1 d . . .
H4A H 0.3293 -0.2081 0.4339 0.029 Uiso 1 1 calc R . .
H4B H 0.4332 -0.2296 0.4313 0.029 Uiso 1 1 calc R . .
C5 C 0.38724(10) -0.20465(17) 0.51322(7) 0.0180(3) Uani 1 1 d . . .
C1 C 0.35847(10) 0.03051(17) 0.53761(7) 0.0193(4) Uani 1 1 d . . .
C11 C 0.46674(10) -0.40072(16) 0.76509(7) 0.0178(3) Uani 1 1 d . . .
C6 C 0.37327(10) -0.11002(17) 0.55373(7) 0.0167(3) Uani 1 1 d . . .
C10 C 0.46309(10) -0.33996(15) 0.70502(6) 0.0153(3) Uani 1 1 d . . .
H10 H 0.4840 -0.2445 0.7066 0.018 Uiso 1 1 calc R . .
C13 C 0.62138(11) -0.32713(18) 0.78338(7) 0.0222(4) Uani 1 1 d . . .
H13A H 0.6287 -0.2403 0.7631 0.027 Uiso 1 1 calc R . .
H13B H 0.6635 -0.3287 0.8156 0.027 Uiso 1 1 calc R . .
C12 C 0.52746(11) -0.33540(17) 0.80742(7) 0.0209(4) Uani 1 1 d . . .
H12A H 0.5278 -0.3882 0.8434 0.025 Uiso 1 1 calc R . .
H12B H 0.5061 -0.2435 0.8163 0.025 Uiso 1 1 calc R . .
C15 C 0.62280(10) -0.42068(16) 0.67758(7) 0.0172(3) Uani 1 1 d . . .
C7 C 0.37162(11) -0.14711(17) 0.61607(7) 0.0176(3) Uani 1 1 d . . .
H7A H 0.3260 -0.0936 0.6359 0.021 Uiso 1 1 calc R . .
H7B H 0.4290 -0.1255 0.6337 0.021 Uiso 1 1 calc R . .
C8 C 0.35231(10) -0.29760(17) 0.62348(7) 0.0175(3) Uani 1 1 d . . .
H8 H 0.2894 -0.3134 0.6135 0.021 Uiso 1 1 calc R . .
C20 C 0.66790(11) -0.29014(17) 0.65790(7) 0.0203(4) Uani 1 1 d . . .
H20A H 0.6717 -0.2891 0.6160 0.030 Uiso 1 1 calc R . .
H20B H 0.7270 -0.2858 0.6742 0.030 Uiso 1 1 calc R . .
H20C H 0.6338 -0.2123 0.6709 0.030 Uiso 1 1 calc R . .
C19 C 0.37756(12) -0.52994(18) 0.57917(8) 0.0244(4) Uani 1 1 d . . .
H19A H 0.3166 -0.5315 0.5660 0.037 Uiso 1 1 calc R . .
H19B H 0.3816 -0.5734 0.6168 0.037 Uiso 1 1 calc R . .
H19C H 0.4145 -0.5786 0.5517 0.037 Uiso 1 1 calc R . .
C16 C 0.52243(10) -0.42131(15) 0.66348(7) 0.0157(3) Uani 1 1 d . . .
H16 H 0.5027 -0.5173 0.6658 0.019 Uiso 1 1 calc R . .
C18 C 0.40871(11) -0.38433(16) 0.58380(7) 0.0181(3) Uani 1 1 d . . .
C2 C 0.34522(14) 0.06226(19) 0.47472(8) 0.0295(4) Uani 1 1 d . . .
H2A H 0.2823 0.0526 0.4652 0.035 Uiso 1 1 calc R . .
H2B H 0.3621 0.1571 0.4675 0.035 Uiso 1 1 calc R . .
C9 C 0.36644(10) -0.34220(17) 0.68554(7) 0.0181(3) Uani 1 1 d . . .
H9A H 0.3434 -0.4349 0.6901 0.022 Uiso 1 1 calc R . .
H9B H 0.3320 -0.2824 0.7110 0.022 Uiso 1 1 calc R . .
C3 C 0.39815(13) -0.0286(2) 0.43626(7) 0.0291(4) Uani 1 1 d . . .
H3A H 0.4610 -0.0053 0.4401 0.035 Uiso 1 1 calc R . .
H3B H 0.3809 -0.0123 0.3960 0.035 Uiso 1 1 calc R . .
C14 C 0.64326(11) -0.44304(17) 0.74199(7) 0.0202(4) Uani 1 1 d . . .
H14A H 0.6109 -0.5241 0.7548 0.024 Uiso 1 1 calc R . .
H14B H 0.7066 -0.4632 0.7456 0.024 Uiso 1 1 calc R . .
C21 C 0.66539(11) -0.53943(18) 0.64585(8) 0.0239(4) Uani 1 1 d . . .
H21A H 0.6530 -0.5321 0.6048 0.036 Uiso 1 1 calc R . .
H21B H 0.6415 -0.6244 0.6605 0.036 Uiso 1 1 calc R . .
H21C H 0.7289 -0.5376 0.6520 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.225(2) . ?
O3 C11 1.216(2) . ?
O2 C5 1.351(2) . ?
O2 C18 1.4771(19) . ?
C17 C18 1.534(2) . ?
C17 C16 1.548(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C4 C5 1.502(2) . ?
C4 C3 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.350(2) . ?
C1 C6 1.462(2) . ?
C1 C2 1.515(2) . ?
C11 C12 1.502(2) . ?
C11 C10 1.528(2) . ?
C6 C7 1.502(2) . ?
C10 C9 1.543(2) . ?
C10 C16 1.553(2) . ?
C10 H10 1.0000 . ?
C13 C14 1.539(2) . ?
C13 C12 1.541(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C21 1.536(2) . ?
C15 C20 1.537(2) . ?
C15 C14 1.552(2) . ?
C15 C16 1.566(2) . ?
C7 C8 1.532(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C18 1.530(2) . ?
C8 C9 1.531(2) . ?
C8 H8 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.525(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16 1.0000 . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O2 C18 120.00(12) . . ?
C18 C17 C16 113.03(13) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C5 C4 C3 112.42(14) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 O2 124.64(15) . . ?
C6 C5 C4 124.12(15) . . ?
O2 C5 C4 111.22(14) . . ?
O1 C1 C6 121.52(15) . . ?
O1 C1 C2 120.46(16) . . ?
C6 C1 C2 117.94(15) . . ?
O3 C11 C12 121.88(15) . . ?
O3 C11 C10 120.92(15) . . ?
C12 C11 C10 117.16(14) . . ?
C5 C6 C1 120.48(14) . . ?
C5 C6 C7 120.77(15) . . ?
C1 C6 C7 118.74(14) . . ?
C11 C10 C9 107.44(12) . . ?
C11 C10 C16 110.32(12) . . ?
C9 C10 C16 111.43(13) . . ?
C11 C10 H10 109.2 . . ?
C9 C10 H10 109.2 . . ?
C16 C10 H10 109.2 . . ?
C14 C13 C12 112.99(14) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C11 C12 C13 110.91(13) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C21 C15 C20 108.21(13) . . ?
C21 C15 C14 105.83(13) . . ?
C20 C15 C14 108.68(13) . . ?
C21 C15 C16 108.01(13) . . ?
C20 C15 C16 112.23(13) . . ?
C14 C15 C16 113.57(13) . . ?
C6 C7 C8 110.59(13) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C18 C8 C9 109.38(13) . . ?
C18 C8 C7 111.82(13) . . ?
C9 C8 C7 111.21(13) . . ?
C18 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C16 C10 109.46(12) . . ?
C17 C16 C15 111.09(12) . . ?
C10 C16 C15 115.88(13) . . ?
C17 C16 H16 106.6 . . ?
C10 C16 H16 106.6 . . ?
C15 C16 H16 106.6 . . ?
O2 C18 C19 102.61(13) . . ?
O2 C18 C8 110.76(13) . . ?
C19 C18 C8 113.62(14) . . ?
O2 C18 C17 107.00(12) . . ?
C19 C18 C17 112.26(14) . . ?
C8 C18 C17 110.17(13) . . ?
C3 C2 C1 112.44(15) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C8 C9 C10 114.17(13) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C2 C3 C4 112.87(15) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C13 C14 C15 117.27(14) . . ?
C13 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
C15 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O2 C5 C6 -2.8(2) . . . . ?
C18 O2 C5 C4 178.38(13) . . . . ?
C3 C4 C5 C6 19.5(2) . . . . ?
C3 C4 C5 O2 -161.73(15) . . . . ?
O2 C5 C6 C1 179.21(15) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
O2 C5 C6 C7 -1.5(2) . . . . ?
C4 C5 C6 C7 177.17(15) . . . . ?
O1 C1 C6 C5 -173.90(15) . . . . ?
C2 C1 C6 C5 9.4(2) . . . . ?
O1 C1 C6 C7 6.8(2) . . . . ?
C2 C1 C6 C7 -169.96(15) . . . . ?
O3 C11 C10 C9 42.2(2) . . . . ?
C12 C11 C10 C9 -140.27(14) . . . . ?
O3 C11 C10 C16 -79.47(18) . . . . ?
C12 C11 C10 C16 98.07(16) . . . . ?
O3 C11 C12 C13 123.18(17) . . . . ?
C10 C11 C12 C13 -54.34(19) . . . . ?
C14 C13 C12 C11 -30.43(19) . . . . ?
C5 C6 C7 C8 -21.5(2) . . . . ?
C1 C6 C7 C8 157.82(14) . . . . ?
C6 C7 C8 C18 47.28(17) . . . . ?
C6 C7 C8 C9 169.88(13) . . . . ?
C18 C17 C16 C10 -55.42(17) . . . . ?
C18 C17 C16 C15 175.34(12) . . . . ?
C11 C10 C16 C17 170.10(12) . . . . ?
C9 C10 C16 C17 50.85(16) . . . . ?
C11 C10 C16 C15 -63.34(17) . . . . ?
C9 C10 C16 C15 177.41(12) . . . . ?
C21 C15 C16 C17 -72.72(16) . . . . ?
C20 C15 C16 C17 46.47(17) . . . . ?
C14 C15 C16 C17 170.23(13) . . . . ?
C21 C15 C16 C10 161.54(13) . . . . ?
C20 C15 C16 C10 -79.26(17) . . . . ?
C14 C15 C16 C10 44.49(18) . . . . ?
C5 O2 C18 C19 151.15(14) . . . . ?
C5 O2 C18 C8 29.56(19) . . . . ?
C5 O2 C18 C17 -90.53(16) . . . . ?
C9 C8 C18 O2 -175.14(12) . . . . ?
C7 C8 C18 O2 -51.50(17) . . . . ?
C9 C8 C18 C19 69.99(17) . . . . ?
C7 C8 C18 C19 -166.38(13) . . . . ?
C9 C8 C18 C17 -56.96(16) . . . . ?
C7 C8 C18 C17 66.67(17) . . . . ?
C16 C17 C18 O2 179.77(12) . . . . ?
C16 C17 C18 C19 -68.39(17) . . . . ?
C16 C17 C18 C8 59.31(17) . . . . ?
O1 C1 C2 C3 149.42(17) . . . . ?
C6 C1 C2 C3 -33.8(2) . . . . ?
C18 C8 C9 C10 55.56(18) . . . . ?
C7 C8 C9 C10 -68.43(17) . . . . ?
C11 C10 C9 C8 -174.15(13) . . . . ?
C16 C10 C9 C8 -53.20(18) . . . . ?
C1 C2 C3 C4 50.8(2) . . . . ?
C5 C4 C3 C2 -43.4(2) . . . . ?
C12 C13 C14 C15 89.62(17) . . . . ?
C21 C15 C14 C13 170.32(14) . . . . ?
C20 C15 C14 C13 54.29(18) . . . . ?
C16 C15 C14 C13 -71.37(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        70.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_fgh-y-4c
_database_code_depnum_ccdc_archive 'CCDC 2009868'
loop_
_audit_author_name
_audit_author_address
'Shi-Shan Yu'
;Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College
China
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   7.7751(2)
_cell_length_b                   11.2883(2)
_cell_length_c                   41.1933(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3615.44(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13385
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.293
_diffrn_reflns_theta_max         75.043
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3577
_reflns_number_gt                3196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+4.0198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3577
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48783(18) 0.32076(13) 0.24283(3) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.59576(16) 0.18362(11) 0.34936(3) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.3044(2) 0.61110(13) 0.40296(4) 0.0398(4) Uani 1 1 d . . . . .
C1 C 0.4707(2) 0.24578(17) 0.26411(4) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.3856(2) 0.12764(18) 0.25717(4) 0.0239(4) Uani 1 1 d . . . . .
H2A H 0.4715 0.0726 0.2492 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3002 0.1381 0.2402 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2993(2) 0.07494(17) 0.28700(5) 0.0236(4) Uani 1 1 d . . . . .
H3A H 0.2527 -0.0025 0.2818 0.028 Uiso 1 1 calc R U . . .
H3B H 0.2052 0.1255 0.2939 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4309(2) 0.06385(16) 0.31426(5) 0.0222(4) Uani 1 1 d . . . . .
H4A H 0.3728 0.0420 0.3342 0.027 Uiso 1 1 calc R U . . .
H4B H 0.5122 0.0016 0.3090 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5260(2) 0.17793(16) 0.31923(4) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.5393(2) 0.26471(16) 0.29678(4) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.6282(2) 0.37997(16) 0.30417(4) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.5630 0.4451 0.2950 0.025 Uiso 1 1 calc R U . . .
H7B H 0.7417 0.3802 0.2944 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6441(2) 0.39617(15) 0.34084(4) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.7274 0.4596 0.3449 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4727(2) 0.43266(16) 0.35595(4) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.3866 0.3730 0.3511 0.024 Uiso 1 1 calc R U . . .
H9B H 0.4351 0.5069 0.3464 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4880(2) 0.44733(16) 0.39302(4) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.5814 0.5035 0.3973 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3215(3) 0.50392(18) 0.40401(4) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.1795(3) 0.4247(2) 0.41583(5) 0.0323(5) Uani 1 1 d . . . . .
H12A H 0.1755 0.3531 0.4029 0.039 Uiso 1 1 calc R U . . .
H12B H 0.0697 0.4649 0.4138 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2141(3) 0.3934(3) 0.45171(6) 0.0454(6) Uani 1 1 d . . . . .
H13A H 0.2390 0.4666 0.4631 0.054 Uiso 0.589(7) 1 calc R U P A 1
H13B H 0.1084 0.3620 0.4608 0.054 Uiso 0.589(7) 1 calc R U P A 1
H13C H 0.1462 0.4461 0.4652 0.054 Uiso 0.411(7) 1 calc R U P A 2
H13D H 0.1732 0.3135 0.4556 0.054 Uiso 0.411(7) 1 calc R U P A 2
C15 C 0.5392(3) 0.32716(18) 0.44650(5) 0.0252(4) Uani 1 1 d . . . . .
C16 C 0.5372(2) 0.32805(16) 0.40853(4) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.4513 0.2699 0.4016 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7109(2) 0.29031(16) 0.39365(4) 0.0211(4) Uani 1 1 d . . . . .
H17A H 0.7983 0.3464 0.4004 0.025 Uiso 1 1 calc R U . . .
H17B H 0.7421 0.2134 0.4024 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7122(2) 0.28291(16) 0.35671(4) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.8912(2) 0.25042(17) 0.34446(5) 0.0240(4) Uani 1 1 d . . . . .
H19A H 0.9328 0.1827 0.3562 0.036 Uiso 1 1 calc R U . . .
H19B H 0.9678 0.3160 0.3478 0.036 Uiso 1 1 calc R U . . .
H19C H 0.8856 0.2322 0.3217 0.036 Uiso 1 1 calc R U . . .
C14A C 0.3507(5) 0.3103(4) 0.45894(8) 0.0324(11) Uani 0.589(7) 1 d . . P A 1
H14A H 0.3126 0.2336 0.4511 0.039 Uiso 0.589(7) 1 calc R U P A 1
H14B H 0.3571 0.3045 0.4824 0.039 Uiso 0.589(7) 1 calc R U P A 1
C20B C 0.6328(11) 0.2160(5) 0.45817(9) 0.0381(17) Uani 0.603(15) 1 d . . P A 1
H20A H 0.5884 0.1481 0.4469 0.057 Uiso 0.603(15) 1 calc R U P A 1
H20B H 0.6152 0.2065 0.4811 0.057 Uiso 0.603(15) 1 calc R U P A 1
H20C H 0.7536 0.2237 0.4538 0.057 Uiso 0.603(15) 1 calc R U P A 1
C21A C 0.6204(8) 0.4365(5) 0.46007(9) 0.0339(15) Uani 0.581(11) 1 d . . P A 1
H21A H 0.7343 0.4451 0.4514 0.051 Uiso 0.581(11) 1 calc R U P A 1
H21B H 0.6265 0.4304 0.4833 0.051 Uiso 0.581(11) 1 calc R U P A 1
H21C H 0.5526 0.5044 0.4542 0.051 Uiso 0.581(11) 1 calc R U P A 1
C14B C 0.3929(7) 0.4004(5) 0.46238(12) 0.0275(15) Uani 0.411(7) 1 d . . P A 2
H14C H 0.3935 0.3809 0.4853 0.033 Uiso 0.411(7) 1 calc R U P A 2
H14D H 0.4263 0.4830 0.4607 0.033 Uiso 0.411(7) 1 calc R U P A 2
C20A C 0.5307(15) 0.2001(5) 0.45936(14) 0.028(2) Uani 0.397(15) 1 d . . P A 2
H20D H 0.4238 0.1646 0.4529 0.042 Uiso 0.397(15) 1 calc R U P A 2
H20E H 0.5384 0.2010 0.4826 0.042 Uiso 0.397(15) 1 calc R U P A 2
H20F H 0.6246 0.1551 0.4506 0.042 Uiso 0.397(15) 1 calc R U P A 2
C21B C 0.7095(10) 0.3851(7) 0.46078(12) 0.032(2) Uani 0.419(11) 1 d . . P A 2
H21D H 0.8058 0.3345 0.4563 0.049 Uiso 0.419(11) 1 calc R U P A 2
H21E H 0.6978 0.3948 0.4838 0.049 Uiso 0.419(11) 1 calc R U P A 2
H21F H 0.7278 0.4610 0.4509 0.049 Uiso 0.419(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.226(2) . ?
O2 C5 1.356(2) . ?
O2 C18 1.472(2) . ?
O3 C11 1.218(2) . ?
C1 C6 1.464(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.524(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.499(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.351(3) . ?
C6 C7 1.504(2) . ?
C7 C8 1.527(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.528(2) . ?
C8 C18 1.530(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.540(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(3) . ?
C10 C16 1.539(2) . ?
C10 H10 0.9800 . ?
C11 C12 1.502(3) . ?
C12 C13 1.544(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14A 1.448(5) . ?
C13 C14B 1.460(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C15 C21A 1.495(4) . ?
C15 C20B 1.528(5) . ?
C15 C20A 1.530(6) . ?
C15 C14B 1.551(5) . ?
C15 C14A 1.564(4) . ?
C15 C16 1.564(3) . ?
C15 C21B 1.590(6) . ?
C16 C17 1.543(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.524(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O2 C18 118.05(13) . . ?
O1 C1 C6 121.15(17) . . ?
O1 C1 C2 121.34(17) . . ?
C6 C1 C2 117.44(16) . . ?
C1 C2 C3 112.61(15) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 109.32(15) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 111.17(15) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 O2 124.14(16) . . ?
C6 C5 C4 124.57(17) . . ?
O2 C5 C4 111.28(15) . . ?
C5 C6 C1 119.71(17) . . ?
C5 C6 C7 121.60(16) . . ?
C1 C6 C7 118.67(16) . . ?
C6 C7 C8 109.93(14) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 111.40(15) . . ?
C7 C8 C18 110.52(14) . . ?
C9 C8 C18 110.66(14) . . ?
C7 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C18 C8 H8 108.0 . . ?
C8 C9 C10 111.44(15) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C16 117.25(16) . . ?
C11 C10 C9 106.03(14) . . ?
C16 C10 C9 109.68(14) . . ?
C11 C10 H10 107.8 . . ?
C16 C10 H10 107.8 . . ?
C9 C10 H10 107.8 . . ?
O3 C11 C12 121.51(19) . . ?
O3 C11 C10 120.14(19) . . ?
C12 C11 C10 118.34(17) . . ?
C11 C12 C13 108.58(18) . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14A C13 C12 118.2(2) . . ?
C14B C13 C12 116.2(2) . . ?
C14A C13 H13A 107.8 . . ?
C12 C13 H13A 107.8 . . ?
C14A C13 H13B 107.8 . . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C14B C13 H13C 108.2 . . ?
C12 C13 H13C 108.2 . . ?
C14B C13 H13D 108.2 . . ?
C12 C13 H13D 108.2 . . ?
H13C C13 H13D 107.4 . . ?
C21A C15 C20B 111.1(4) . . ?
C20A C15 C14B 108.8(4) . . ?
C21A C15 C14A 112.0(3) . . ?
C20B C15 C14A 104.1(4) . . ?
C21A C15 C16 111.9(2) . . ?
C20B C15 C16 108.9(2) . . ?
C20A C15 C16 110.6(3) . . ?
C14B C15 C16 114.3(2) . . ?
C14A C15 C16 108.61(19) . . ?
C20A C15 C21B 107.1(5) . . ?
C14B C15 C21B 103.6(4) . . ?
C16 C15 C21B 112.0(2) . . ?
C10 C16 C17 107.12(14) . . ?
C10 C16 C15 115.05(15) . . ?
C17 C16 C15 112.77(15) . . ?
C10 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C15 C16 H16 107.2 . . ?
C18 C17 C16 114.68(14) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O2 C18 C17 104.07(14) . . ?
O2 C18 C19 108.06(14) . . ?
C17 C18 C19 110.45(15) . . ?
O2 C18 C8 109.62(14) . . ?
C17 C18 C8 112.24(14) . . ?
C19 C18 C8 112.03(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C14A C15 122.8(3) . . ?
C13 C14A H14A 106.6 . . ?
C15 C14A H14A 106.6 . . ?
C13 C14A H14B 106.6 . . ?
C15 C14A H14B 106.6 . . ?
H14A C14A H14B 106.6 . . ?
C15 C20B H20A 109.5 . . ?
C15 C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C15 C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C15 C21A H21A 109.5 . . ?
C15 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C15 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C13 C14B C15 122.9(4) . . ?
C13 C14B H14C 106.6 . . ?
C15 C14B H14C 106.6 . . ?
C13 C14B H14D 106.6 . . ?
C15 C14B H14D 106.6 . . ?
H14C C14B H14D 106.6 . . ?
C15 C20A H20D 109.5 . . ?
C15 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C15 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C15 C21B H21D 109.5 . . ?
C15 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C15 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -151.91(18) . . . . ?
C6 C1 C2 C3 31.0(2) . . . . ?
C1 C2 C3 C4 -56.0(2) . . . . ?
C2 C3 C4 C5 50.3(2) . . . . ?
C18 O2 C5 C6 -8.4(2) . . . . ?
C18 O2 C5 C4 172.20(14) . . . . ?
C3 C4 C5 C6 -21.0(3) . . . . ?
C3 C4 C5 O2 158.38(15) . . . . ?
O2 C5 C6 C1 175.19(16) . . . . ?
C4 C5 C6 C1 -5.5(3) . . . . ?
O2 C5 C6 C7 -2.9(3) . . . . ?
C4 C5 C6 C7 176.40(16) . . . . ?
O1 C1 C6 C5 -176.68(18) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
O1 C1 C6 C7 1.5(3) . . . . ?
C2 C1 C6 C7 178.58(16) . . . . ?
C5 C6 C7 C8 -17.7(2) . . . . ?
C1 C6 C7 C8 164.15(15) . . . . ?
C6 C7 C8 C9 -76.13(18) . . . . ?
C6 C7 C8 C18 47.33(19) . . . . ?
C7 C8 C9 C10 179.21(14) . . . . ?
C18 C8 C9 C10 55.83(19) . . . . ?
C8 C9 C10 C11 170.15(15) . . . . ?
C8 C9 C10 C16 -62.34(19) . . . . ?
C16 C10 C11 O3 152.39(18) . . . . ?
C9 C10 C11 O3 -84.8(2) . . . . ?
C16 C10 C11 C12 -28.1(2) . . . . ?
C9 C10 C11 C12 94.70(19) . . . . ?
O3 C11 C12 C13 -98.1(2) . . . . ?
C10 C11 C12 C13 82.4(2) . . . . ?
C11 C12 C13 C14A -73.5(3) . . . . ?
C11 C12 C13 C14B -24.2(4) . . . . ?
C11 C10 C16 C17 -179.43(15) . . . . ?
C9 C10 C16 C17 59.62(18) . . . . ?
C11 C10 C16 C15 -53.2(2) . . . . ?
C9 C10 C16 C15 -174.16(15) . . . . ?
C21A C15 C16 C10 -42.5(3) . . . . ?
C20B C15 C16 C10 -165.7(4) . . . . ?
C20A C15 C16 C10 161.5(5) . . . . ?
C14B C15 C16 C10 38.3(3) . . . . ?
C14A C15 C16 C10 81.6(2) . . . . ?
C21B C15 C16 C10 -79.2(4) . . . . ?
C21A C15 C16 C17 80.8(3) . . . . ?
C20B C15 C16 C17 -42.4(4) . . . . ?
C20A C15 C16 C17 -75.3(5) . . . . ?
C14B C15 C16 C17 161.6(3) . . . . ?
C14A C15 C16 C17 -155.2(2) . . . . ?
C21B C15 C16 C17 44.1(4) . . . . ?
C10 C16 C17 C18 -55.80(19) . . . . ?
C15 C16 C17 C18 176.63(15) . . . . ?
C5 O2 C18 C17 159.05(14) . . . . ?
C5 O2 C18 C19 -83.53(18) . . . . ?
C5 O2 C18 C8 38.8(2) . . . . ?
C16 C17 C18 O2 -66.78(18) . . . . ?
C16 C17 C18 C19 177.47(15) . . . . ?
C16 C17 C18 C8 51.7(2) . . . . ?
C7 C8 C18 O2 -58.40(18) . . . . ?
C9 C8 C18 O2 65.48(18) . . . . ?
C7 C8 C18 C17 -173.53(14) . . . . ?
C9 C8 C18 C17 -49.64(19) . . . . ?
C7 C8 C18 C19 61.55(19) . . . . ?
C9 C8 C18 C19 -174.57(15) . . . . ?
C12 C13 C14A C15 54.1(4) . . . . ?
C21A C15 C14A C13 63.3(4) . . . . ?
C20B C15 C14A C13 -176.7(3) . . . . ?
C16 C15 C14A C13 -60.7(4) . . . . ?
C12 C13 C14B C15 -58.5(5) . . . . ?
C20A C15 C14B C13 -78.2(5) . . . . ?
C16 C15 C14B C13 45.9(5) . . . . ?
C21B C15 C14B C13 168.1(4) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_fgh_
_database_code_depnum_ccdc_archive 'CCDC 2009865'
loop_
_audit_author_name
_audit_author_address
'Shi-Shan Yu'
'Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College'
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.03390(10)
_cell_length_b                   11.8215(3)
_cell_length_c                   13.8305(3)
_cell_angle_alpha                110.674(2)
_cell_angle_beta                 101.373(2)
_cell_angle_gamma                97.790(2)
_cell_volume                     881.95(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13537
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.542
_diffrn_reflns_theta_max         66.839
_diffrn_reflns_theta_full        66.839
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3088
_reflns_number_gt                2867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+0.2824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3088
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.91815(16) 0.68964(9) 0.29018(7) 0.0238(2) Uani 1 1 d . . . . .
O2 O 0.33926(14) 0.31850(8) 0.11139(7) 0.0177(2) Uani 1 1 d . . . . .
O3 O -0.13157(15) 0.01891(9) 0.16348(8) 0.0261(2) Uani 1 1 d . . . . .
C1 C 0.7271(2) 0.63235(12) 0.22884(10) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.5695(2) 0.69718(12) 0.17810(11) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.6049 0.6935 0.1103 0.026 Uiso 1 1 calc R U . . .
H2B H 0.6016 0.7856 0.2267 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3132(2) 0.63969(12) 0.15497(10) 0.0213(3) Uani 1 1 d . . . . .
H3A H 0.2704 0.6560 0.2234 0.026 Uiso 1 1 calc R U . . .
H3B H 0.2186 0.6784 0.1141 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2618(2) 0.50035(12) 0.09081(10) 0.0188(3) Uani 1 1 d . . . . .
H4A H 0.1025 0.4629 0.0881 0.023 Uiso 1 1 calc R U . . .
H4B H 0.2693 0.4845 0.0164 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4308(2) 0.43981(12) 0.13902(9) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.6474(2) 0.49956(12) 0.20127(10) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.8091(2) 0.43383(12) 0.24721(10) 0.0182(3) Uani 1 1 d . . . . .
H7A H 0.8914 0.4878 0.3226 0.022 Uiso 1 1 calc R U . . .
H7B H 0.9265 0.4168 0.2062 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6747(2) 0.31160(11) 0.24251(10) 0.0162(3) Uani 1 1 d . . . . .
H8 H 0.7891 0.2594 0.2499 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5662(2) 0.33447(11) 0.33677(9) 0.0167(3) Uani 1 1 d . . . . .
H9A H 0.4581 0.3898 0.3337 0.020 Uiso 1 1 calc R U . . .
H9B H 0.6899 0.3771 0.4047 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4344(2) 0.21359(11) 0.33618(10) 0.0162(3) Uani 1 1 d . . . . .
H10 H 0.5430 0.1561 0.3300 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3570(2) 0.22914(12) 0.44078(10) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.3284(2) 0.10575(13) 0.45763(11) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.4785 0.0804 0.4600 0.031 Uiso 1 1 calc R U . . .
H12B H 0.3008 0.1234 0.5292 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1396(3) -0.00548(14) 0.37731(12) 0.0282(3) Uani 1 1 d . . . . .
H13A H -0.0131 0.0155 0.3800 0.034 Uiso 1 1 calc R U . . .
H13B H 0.1460 -0.0758 0.4000 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1550(2) -0.04835(12) 0.26031(11) 0.0244(3) Uani 1 1 d . . . . .
H14A H 0.3175 -0.0498 0.2579 0.029 Uiso 1 1 calc R U . . .
H14B H 0.0587 -0.1333 0.2181 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0699(2) 0.04007(12) 0.21320(10) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.2381(2) 0.15716(11) 0.23070(10) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.1464 0.2213 0.2297 0.020 Uiso 1 1 calc R U . . .
C17 C 0.3415(2) 0.12787(12) 0.13337(10) 0.0177(3) Uani 1 1 d . . . . .
H17A H 0.4321 0.0638 0.1325 0.021 Uiso 1 1 calc R U . . .
H17B H 0.2131 0.0929 0.0669 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4980(2) 0.24081(12) 0.13365(10) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.6124(2) 0.20238(12) 0.04192(10) 0.0210(3) Uani 1 1 d . . . . .
H19A H 0.4931 0.1552 -0.0256 0.031 Uiso 1 1 calc R U . . .
H19B H 0.7197 0.1506 0.0543 0.031 Uiso 1 1 calc R U . . .
H19C H 0.6980 0.2766 0.0380 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1355(2) 0.27827(14) 0.44188(11) 0.0245(3) Uani 1 1 d . . . . .
H20A H 0.1569 0.3559 0.4306 0.037 Uiso 1 1 calc R U . . .
H20B H 0.1014 0.2935 0.5112 0.037 Uiso 1 1 calc R U . . .
H20C H 0.0062 0.2169 0.3846 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5484(2) 0.32142(13) 0.53971(10) 0.0241(3) Uani 1 1 d . . . . .
H21A H 0.6961 0.2962 0.5379 0.036 Uiso 1 1 calc R U . . .
H21B H 0.5074 0.3220 0.6050 0.036 Uiso 1 1 calc R U . . .
H21C H 0.5631 0.4047 0.5391 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2264(16) . ?
O2 C5 1.3500(15) . ?
O2 C18 1.4757(14) . ?
O3 C15 1.2165(16) . ?
C1 C6 1.4633(18) . ?
C1 C2 1.5162(17) . ?
C2 C3 1.5236(19) . ?
C3 C4 1.5225(18) . ?
C4 C5 1.5043(17) . ?
C5 C6 1.3510(18) . ?
C6 C7 1.5066(17) . ?
C7 C8 1.5313(17) . ?
C8 C9 1.5287(16) . ?
C8 C18 1.5295(17) . ?
C9 C10 1.5348(17) . ?
C10 C16 1.5469(16) . ?
C10 C11 1.5642(16) . ?
C11 C20 1.5285(18) . ?
C11 C21 1.5417(18) . ?
C11 C12 1.5490(18) . ?
C12 C13 1.525(2) . ?
C13 C14 1.542(2) . ?
C14 C15 1.5083(18) . ?
C15 C16 1.5132(18) . ?
C16 C17 1.5435(17) . ?
C17 C18 1.5255(18) . ?
C18 C19 1.5215(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O2 C18 117.68(9) . . ?
O1 C1 C6 120.96(11) . . ?
O1 C1 C2 120.66(12) . . ?
C6 C1 C2 118.37(11) . . ?
C1 C2 C3 112.71(11) . . ?
C4 C3 C2 110.71(10) . . ?
C5 C4 C3 111.82(10) . . ?
O2 C5 C6 124.51(11) . . ?
O2 C5 C4 111.48(10) . . ?
C6 C5 C4 124.01(11) . . ?
C5 C6 C1 120.04(11) . . ?
C5 C6 C7 121.59(11) . . ?
C1 C6 C7 118.33(11) . . ?
C6 C7 C8 110.71(10) . . ?
C9 C8 C18 113.10(10) . . ?
C9 C8 C7 110.73(10) . . ?
C18 C8 C7 110.74(10) . . ?
C8 C9 C10 112.24(10) . . ?
C9 C10 C16 105.57(9) . . ?
C9 C10 C11 114.17(10) . . ?
C16 C10 C11 115.82(10) . . ?
C20 C11 C21 107.57(11) . . ?
C20 C11 C12 110.82(11) . . ?
C21 C11 C12 104.79(10) . . ?
C20 C11 C10 112.31(10) . . ?
C21 C11 C10 110.18(10) . . ?
C12 C11 C10 110.85(10) . . ?
C13 C12 C11 119.16(11) . . ?
C12 C13 C14 115.28(12) . . ?
C15 C14 C13 109.01(11) . . ?
O3 C15 C14 120.66(12) . . ?
O3 C15 C16 120.37(11) . . ?
C14 C15 C16 118.96(11) . . ?
C15 C16 C17 107.07(10) . . ?
C15 C16 C10 116.54(10) . . ?
C17 C16 C10 110.24(10) . . ?
C18 C17 C16 113.49(10) . . ?
O2 C18 C19 107.32(9) . . ?
O2 C18 C17 104.88(9) . . ?
C19 C18 C17 110.37(10) . . ?
O2 C18 C8 110.44(10) . . ?
C19 C18 C8 112.46(10) . . ?
C17 C18 C8 111.04(10) . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_fgh-y-6
_database_code_depnum_ccdc_archive 'CCDC 2009873'
loop_
_audit_author_name
_audit_author_address
'Shi-Shan Yu'
;Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College
China
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H120 O12'
_chemical_formula_weight         1321.79

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.59220(10)
_cell_length_b                   15.50560(10)
_cell_length_c                   17.95990(10)
_cell_angle_alpha                104.1660(10)
_cell_angle_beta                 110.4030(10)
_cell_angle_gamma                98.9820(10)
_cell_volume                     3560.14(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47932
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         75.295
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14257
_reflns_number_gt                13073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+1.5231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14257
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O -0.05110(7) 0.77268(6) 0.29931(5) 0.02466(19) Uani 1 1 d . . . . .
O2A O 0.19266(6) 0.69518(5) 0.50761(5) 0.01718(16) Uani 1 1 d . . . . .
O3A O 0.03423(7) 0.33566(6) 0.45808(5) 0.02221(18) Uani 1 1 d . . . . .
C1A C 0.01171(9) 0.79148(8) 0.37158(7) 0.0171(2) Uani 1 1 d . . . . .
C2A C 0.03218(9) 0.88346(8) 0.43626(7) 0.0213(2) Uani 1 1 d . . . . .
H2AA H -0.0295 0.9060 0.4214 0.026 Uiso 1 1 calc R U . . .
H2AB H 0.0871 0.9288 0.4350 0.026 Uiso 1 1 calc R U . . .
C3A C 0.06262(9) 0.87776(8) 0.52458(7) 0.0205(2) Uani 1 1 d . . . . .
H3AA H 0.0039 0.8407 0.5286 0.025 Uiso 1 1 calc R U . . .
H3AB H 0.0824 0.9405 0.5651 0.025 Uiso 1 1 calc R U . . .
C4A C 0.15076(9) 0.83406(7) 0.54726(7) 0.0173(2) Uani 1 1 d . . . . .
H4AA H 0.2141 0.8790 0.5584 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.1590 0.8187 0.5992 0.021 Uiso 1 1 calc R U . . .
C5A C 0.13382(8) 0.74834(7) 0.47822(7) 0.0150(2) Uani 1 1 d . . . . .
C6A C 0.07116(8) 0.72830(7) 0.39677(7) 0.0155(2) Uani 1 1 d . . . . .
C7A C 0.06428(9) 0.64325(8) 0.33091(7) 0.0182(2) Uani 1 1 d . . . . .
H7AA H 0.0565 0.6572 0.2785 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.0039 0.5940 0.3187 0.022 Uiso 1 1 calc R U . . .
C8A C 0.15992(9) 0.60952(7) 0.36112(7) 0.0169(2) Uani 1 1 d . . . . .
H8A H 0.2171 0.6546 0.3614 0.020 Uiso 1 1 calc R U . . .
C9A C 0.14967(9) 0.51454(8) 0.30273(7) 0.0180(2) Uani 1 1 d . . . . .
H9AA H 0.2166 0.5009 0.3200 0.022 Uiso 1 1 calc R U . . .
H9AB H 0.1299 0.5169 0.2448 0.022 Uiso 1 1 calc R U . . .
C10A C 0.07154(8) 0.43564(7) 0.30273(6) 0.0141(2) Uani 1 1 d . . . . .
H10A H 0.0043 0.4497 0.2820 0.017 Uiso 1 1 calc R U . . .
C11A C 0.06105(9) 0.34074(8) 0.24098(7) 0.0167(2) Uani 1 1 d . . . . .
C12A C -0.00951(9) 0.26143(8) 0.24920(7) 0.0195(2) Uani 1 1 d . . . . .
H12A H -0.0271 0.2058 0.2005 0.023 Uiso 1 1 calc R U . . .
H12B H 0.0294 0.2475 0.3002 0.023 Uiso 1 1 calc R U . . .
C13A C -0.10833(9) 0.27748(8) 0.25433(7) 0.0214(2) Uani 1 1 d . . . . .
H13A H -0.1524 0.2178 0.2468 0.026 Uiso 1 1 calc R U . . .
H13B H -0.1439 0.2990 0.2073 0.026 Uiso 1 1 calc R U . . .
C14A C -0.09426(8) 0.34863(8) 0.33792(7) 0.0182(2) Uani 1 1 d . . . . .
H14A H -0.1084 0.4061 0.3279 0.022 Uiso 1 1 calc R U . . .
H14B H -0.1425 0.3233 0.3596 0.022 Uiso 1 1 calc R U . . .
C15A C 0.01327(8) 0.36946(7) 0.40181(7) 0.0155(2) Uani 1 1 d . . . . .
C16A C 0.09552(8) 0.43523(7) 0.39342(6) 0.0138(2) Uani 1 1 d . . . . .
H16A H 0.1603 0.4172 0.4144 0.017 Uiso 1 1 calc R U . . .
C17A C 0.10837(8) 0.53167(7) 0.45297(7) 0.0146(2) Uani 1 1 d . . . . .
H17A H 0.0425 0.5473 0.4364 0.018 Uiso 1 1 calc R U . . .
H17B H 0.1286 0.5297 0.5110 0.018 Uiso 1 1 calc R U . . .
C18A C 0.18813(8) 0.60684(7) 0.45082(7) 0.0157(2) Uani 1 1 d . . . . .
C19A C 0.29490(9) 0.59718(8) 0.49034(8) 0.0221(2) Uani 1 1 d . . . . .
H19A H 0.3430 0.6454 0.4859 0.033 Uiso 1 1 calc R U . . .
H19B H 0.2985 0.5364 0.4610 0.033 Uiso 1 1 calc R U . . .
H19C H 0.3121 0.6035 0.5496 0.033 Uiso 1 1 calc R U . . .
C20A C 0.01569(10) 0.34223(9) 0.15037(7) 0.0237(3) Uani 1 1 d . . . . .
H20A H -0.0484 0.3594 0.1396 0.036 Uiso 1 1 calc R U . . .
H20B H 0.0033 0.2809 0.1113 0.036 Uiso 1 1 calc R U . . .
H20C H 0.0633 0.3874 0.1423 0.036 Uiso 1 1 calc R U . . .
C21A C 0.16353(9) 0.31736(8) 0.25781(8) 0.0229(2) Uani 1 1 d . . . . .
H21A H 0.2078 0.3615 0.2459 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1525 0.2548 0.2215 0.034 Uiso 1 1 calc R U . . .
H21C H 0.1956 0.3209 0.3167 0.034 Uiso 1 1 calc R U . . .
O1B O 0.44500(8) -0.03304(6) 0.63220(6) 0.0310(2) Uani 1 1 d . . . . .
O2B O 0.25544(6) 0.05601(5) 0.40602(5) 0.01852(17) Uani 1 1 d . . . . .
O3B O 0.38203(7) 0.41026(6) 0.47063(5) 0.02633(19) Uani 1 1 d . . . . .
C1B C 0.40354(9) -0.04707(8) 0.55645(8) 0.0205(2) Uani 1 1 d . . . . .
C2B C 0.41736(10) -0.12406(9) 0.49469(8) 0.0259(3) Uani 1 1 d . . . . .
H2BA H 0.4202 -0.1773 0.5158 0.031 Uiso 1 1 calc R U . . .
H2BB H 0.4831 -0.1030 0.4914 0.031 Uiso 1 1 calc R U . . .
C3B C 0.33345(10) -0.15537(8) 0.40723(8) 0.0257(3) Uani 1 1 d . . . . .
H3BA H 0.2697 -0.1873 0.4080 0.031 Uiso 1 1 calc R U . . .
H3BB H 0.3513 -0.1996 0.3681 0.031 Uiso 1 1 calc R U . . .
C4B C 0.31755(9) -0.07372(8) 0.37658(7) 0.0215(2) Uani 1 1 d . . . . .
H4BA H 0.3762 -0.0493 0.3650 0.026 Uiso 1 1 calc R U . . .
H4BB H 0.2560 -0.0940 0.3236 0.026 Uiso 1 1 calc R U . . .
C5B C 0.30606(8) 0.00096(7) 0.44110(7) 0.0167(2) Uani 1 1 d . . . . .
C6B C 0.34249(8) 0.01211(7) 0.52412(7) 0.0168(2) Uani 1 1 d . . . . .
C7B C 0.32768(9) 0.08828(8) 0.58507(7) 0.0194(2) Uani 1 1 d . . . . .
H7BA H 0.3912 0.1387 0.6151 0.023 Uiso 1 1 calc R U . . .
H7BB H 0.3125 0.0646 0.6271 0.023 Uiso 1 1 calc R U . . .
C8B C 0.24076(9) 0.12655(8) 0.54053(7) 0.0169(2) Uani 1 1 d . . . . .
H8B H 0.1755 0.0808 0.5255 0.020 Uiso 1 1 calc R U . . .
C9B C 0.24201(9) 0.21810(8) 0.59935(7) 0.0177(2) Uani 1 1 d . . . . .
H9BA H 0.2445 0.2091 0.6527 0.021 Uiso 1 1 calc R U . . .
H9BB H 0.1779 0.2341 0.5731 0.021 Uiso 1 1 calc R U . . .
C10B C 0.33205(8) 0.29982(7) 0.61927(7) 0.0149(2) Uani 1 1 d . . . . .
H10B H 0.3958 0.2815 0.6442 0.018 Uiso 1 1 calc R U . . .
C11B C 0.33659(9) 0.38956(8) 0.68517(7) 0.0187(2) Uani 1 1 d . . . . .
C12B C 0.44547(9) 0.45511(8) 0.72857(7) 0.0237(3) Uani 1 1 d . . . . .
H12C H 0.4466 0.5065 0.7745 0.028 Uiso 1 1 calc R U . . .
H12D H 0.4916 0.4206 0.7551 0.028 Uiso 1 1 calc R U . . .
C13B C 0.49093(10) 0.49751(9) 0.67696(8) 0.0263(3) Uani 1 1 d . . . . .
H13C H 0.5583 0.5402 0.7153 0.032 Uiso 1 1 calc R U . . .
H13D H 0.4473 0.5347 0.6521 0.032 Uiso 1 1 calc R U . . .
C14B C 0.50360(9) 0.42838(8) 0.60591(8) 0.0230(2) Uani 1 1 d . . . . .
H14C H 0.5526 0.4605 0.5884 0.028 Uiso 1 1 calc R U . . .
H14D H 0.5303 0.3797 0.6261 0.028 Uiso 1 1 calc R U . . .
C15B C 0.40294(9) 0.38566(8) 0.53264(7) 0.0183(2) Uani 1 1 d . . . . .
C16B C 0.32505(8) 0.30954(7) 0.53421(7) 0.0151(2) Uani 1 1 d . . . . .
H16B H 0.2567 0.3184 0.5054 0.018 Uiso 1 1 calc R U . . .
C17B C 0.33141(8) 0.21925(7) 0.47841(7) 0.0156(2) Uani 1 1 d . . . . .
H17C H 0.3307 0.2273 0.4252 0.019 Uiso 1 1 calc R U . . .
H17D H 0.3961 0.2057 0.5075 0.019 Uiso 1 1 calc R U . . .
C18B C 0.24323(8) 0.13845(7) 0.45906(7) 0.0157(2) Uani 1 1 d . . . . .
C19B C 0.14317(9) 0.14730(8) 0.40071(7) 0.0204(2) Uani 1 1 d . . . . .
H19D H 0.1484 0.1526 0.3490 0.031 Uiso 1 1 calc R U . . .
H19E H 0.1277 0.2024 0.4285 0.031 Uiso 1 1 calc R U . . .
H19F H 0.0889 0.0926 0.3871 0.031 Uiso 1 1 calc R U . . .
C20B C 0.31545(10) 0.36463(9) 0.75665(8) 0.0256(3) Uani 1 1 d . . . . .
H20D H 0.2437 0.3323 0.7359 0.038 Uiso 1 1 calc R U . . .
H20E H 0.3318 0.4212 0.8032 0.038 Uiso 1 1 calc R U . . .
H20F H 0.3574 0.3246 0.7763 0.038 Uiso 1 1 calc R U . . .
C21B C 0.25951(10) 0.43969(9) 0.64641(8) 0.0264(3) Uani 1 1 d . . . . .
H21D H 0.2758 0.4605 0.6041 0.040 Uiso 1 1 calc R U . . .
H21E H 0.2622 0.4931 0.6904 0.040 Uiso 1 1 calc R U . . .
H21F H 0.1912 0.3975 0.6199 0.040 Uiso 1 1 calc R U . . .
O1C O 0.56252(7) 0.26514(6) 0.72668(6) 0.0269(2) Uani 1 1 d . . . . .
O2C O 0.76685(6) 0.20740(5) 0.96893(5) 0.01877(17) Uani 1 1 d . . . . .
O3C O 0.78146(6) -0.13860(6) 0.87287(5) 0.02324(18) Uani 1 1 d . . . . .
C1C C 0.64161(9) 0.28555(8) 0.78949(7) 0.0190(2) Uani 1 1 d . . . . .
C2C C 0.72407(10) 0.37198(9) 0.81258(8) 0.0232(2) Uani 1 1 d . . . . .
H2CA H 0.7108 0.4248 0.8472 0.028 Uiso 1 1 calc R U . . .
H2CB H 0.7218 0.3847 0.7607 0.028 Uiso 1 1 calc R U . . .
C3C C 0.82974(9) 0.36397(9) 0.86098(8) 0.0238(3) Uani 1 1 d . . . . .
H3CA H 0.8800 0.4240 0.8798 0.029 Uiso 1 1 calc R U . . .
H3CB H 0.8479 0.3176 0.8238 0.029 Uiso 1 1 calc R U . . .
C4C C 0.83252(9) 0.33532(8) 0.93708(7) 0.0193(2) Uani 1 1 d . . . . .
H4CA H 0.8974 0.3202 0.9624 0.023 Uiso 1 1 calc R U . . .
H4CB H 0.8289 0.3874 0.9797 0.023 Uiso 1 1 calc R U . . .
C5C C 0.74597(9) 0.25322(7) 0.91278(7) 0.0164(2) Uani 1 1 d . . . . .
C6C C 0.65734(9) 0.22910(8) 0.84481(7) 0.0172(2) Uani 1 1 d . . . . .
C7C C 0.57234(9) 0.14790(8) 0.82620(7) 0.0201(2) Uani 1 1 d . . . . .
H7CA H 0.5683 0.0967 0.7787 0.024 Uiso 1 1 calc R U . . .
H7CB H 0.5075 0.1652 0.8090 0.024 Uiso 1 1 calc R U . . .
C8C C 0.58673(9) 0.11456(8) 0.90243(7) 0.0179(2) Uani 1 1 d . . . . .
H8C H 0.5659 0.1570 0.9414 0.021 Uiso 1 1 calc R U . . .
C9C C 0.51811(9) 0.01647(8) 0.87580(7) 0.0187(2) Uani 1 1 d . . . . .
H9CA H 0.4473 0.0154 0.8430 0.022 Uiso 1 1 calc R U . . .
H9CB H 0.5202 0.0015 0.9268 0.022 Uiso 1 1 calc R U . . .
C10C C 0.54905(8) -0.05850(7) 0.82282(7) 0.0150(2) Uani 1 1 d . . . . .
H10C H 0.5461 -0.0416 0.7719 0.018 Uiso 1 1 calc R U . . .
C11C C 0.47570(9) -0.15725(8) 0.79123(7) 0.0198(2) Uani 1 1 d . . . . .
C12C C 0.47655(10) -0.21719(9) 0.70809(8) 0.0270(3) Uani 1 1 d . . . . .
H12E H 0.4243 -0.2763 0.6879 0.032 Uiso 1 1 calc R U . . .
H12F H 0.4543 -0.1855 0.6660 0.032 Uiso 1 1 calc R U . . .
C13C C 0.57382(10) -0.24002(9) 0.70781(8) 0.0274(3) Uani 1 1 d . . . . .
H13E H 0.5604 -0.2781 0.6502 0.033 Uiso 1 1 calc R U . . .
H13F H 0.5931 -0.2778 0.7450 0.033 Uiso 1 1 calc R U . . .
C14C C 0.66457(9) -0.15561(8) 0.73649(7) 0.0210(2) Uani 1 1 d . . . . .
H14E H 0.7166 -0.1742 0.7173 0.025 Uiso 1 1 calc R U . . .
H14F H 0.6418 -0.1081 0.7120 0.025 Uiso 1 1 calc R U . . .
C15C C 0.70839(8) -0.11747(7) 0.83062(7) 0.0160(2) Uani 1 1 d . . . . .
C16C C 0.66069(8) -0.05279(7) 0.87353(7) 0.0139(2) Uani 1 1 d . . . . .
H16C H 0.6653 -0.0660 0.9263 0.017 Uiso 1 1 calc R U . . .
C17C C 0.72962(8) 0.04482(7) 0.89846(7) 0.0150(2) Uani 1 1 d . . . . .
H17E H 0.8006 0.0464 0.9313 0.018 Uiso 1 1 calc R U . . .
H17F H 0.7267 0.0593 0.8471 0.018 Uiso 1 1 calc R U . . .
C18C C 0.69727(9) 0.11770(7) 0.95054(7) 0.0162(2) Uani 1 1 d . . . . .
C19C C 0.71854(10) 0.11055(8) 1.03769(7) 0.0223(2) Uani 1 1 d . . . . .
H19G H 0.7912 0.1179 1.0673 0.033 Uiso 1 1 calc R U . . .
H19H H 0.6803 0.0500 1.0327 0.033 Uiso 1 1 calc R U . . .
H19I H 0.6978 0.1591 1.0692 0.033 Uiso 1 1 calc R U . . .
C20C C 0.36541(10) -0.15159(10) 0.76625(9) 0.0322(3) Uani 1 1 d . . . . .
H20G H 0.3563 -0.1193 0.8163 0.048 Uiso 1 1 calc R U . . .
H20H H 0.3197 -0.2140 0.7407 0.048 Uiso 1 1 calc R U . . .
H20I H 0.3498 -0.1179 0.7258 0.048 Uiso 1 1 calc R U . . .
C21C C 0.50045(11) -0.20621(9) 0.85708(8) 0.0299(3) Uani 1 1 d . . . . .
H21G H 0.5696 -0.2130 0.8712 0.045 Uiso 1 1 calc R U . . .
H21H H 0.4524 -0.2673 0.8346 0.045 Uiso 1 1 calc R U . . .
H21I H 0.4953 -0.1697 0.9077 0.045 Uiso 1 1 calc R U . . .
O1D O 0.15448(6) 0.52692(6) 0.80687(5) 0.02448(19) Uani 1 1 d . . . . .
O2D O 0.34252(6) 0.45119(5) 1.04363(5) 0.01890(17) Uani 1 1 d . . . . .
O3D O 0.33941(7) 0.10271(6) 0.92536(6) 0.0276(2) Uani 1 1 d . . . . .
C1D C 0.23046(9) 0.54386(8) 0.87117(7) 0.0172(2) Uani 1 1 d . . . . .
C2D C 0.31428(9) 0.63137(8) 0.90145(8) 0.0218(2) Uani 1 1 d . . . . .
H2DA H 0.2978 0.6821 0.9357 0.026 Uiso 1 1 calc R U . . .
H2DB H 0.3169 0.6478 0.8522 0.026 Uiso 1 1 calc R U . . .
C3D C 0.41830(9) 0.62345(8) 0.95339(8) 0.0213(2) Uani 1 1 d . . . . .
H3DA H 0.4674 0.6851 0.9783 0.026 Uiso 1 1 calc R U . . .
H3DB H 0.4417 0.5824 0.9164 0.026 Uiso 1 1 calc R U . . .
C4D C 0.41543(9) 0.58507(8) 1.02325(7) 0.0189(2) Uani 1 1 d . . . . .
H4DA H 0.4791 0.5675 1.0474 0.023 Uiso 1 1 calc R U . . .
H4DB H 0.4111 0.6336 1.0684 0.023 Uiso 1 1 calc R U . . .
C5D C 0.32673(8) 0.50237(7) 0.99172(7) 0.0158(2) Uani 1 1 d . . . . .
C6D C 0.24090(8) 0.48288(7) 0.92225(7) 0.0152(2) Uani 1 1 d . . . . .
C7D C 0.15322(8) 0.40116(8) 0.89713(7) 0.0168(2) Uani 1 1 d . . . . .
H7DA H 0.1531 0.3509 0.8508 0.020 Uiso 1 1 calc R U . . .
H7DB H 0.0889 0.4187 0.8764 0.020 Uiso 1 1 calc R U . . .
C8D C 0.15988(8) 0.36657(8) 0.97136(7) 0.0162(2) Uani 1 1 d . . . . .
H8D H 0.1405 0.4110 1.0100 0.019 Uiso 1 1 calc R U . . .
C9D C 0.08628(8) 0.27103(8) 0.94344(7) 0.0175(2) Uani 1 1 d . . . . .
H9DA H 0.0172 0.2734 0.9097 0.021 Uiso 1 1 calc R U . . .
H9DB H 0.0848 0.2570 0.9940 0.021 Uiso 1 1 calc R U . . .
C10D C 0.11327(8) 0.19186(7) 0.89144(7) 0.0147(2) Uani 1 1 d . . . . .
H10D H 0.1097 0.2057 0.8391 0.018 Uiso 1 1 calc R U . . .
C11D C 0.03491(9) 0.09688(8) 0.86356(7) 0.0187(2) Uani 1 1 d . . . . .
C12D C 0.07273(10) 0.01683(8) 0.82548(8) 0.0258(3) Uani 1 1 d . . . . .
H12G H 0.1266 0.0071 0.8720 0.031 Uiso 1 1 calc R U . . .
H12H H 0.0158 -0.0398 0.7995 0.031 Uiso 1 1 calc R U . . .
C13D C 0.11425(11) 0.02702(9) 0.75996(8) 0.0295(3) Uani 1 1 d . . . . .
H13G H 0.0637 0.0434 0.7161 0.035 Uiso 1 1 calc R U . . .
H13H H 0.1221 -0.0335 0.7328 0.035 Uiso 1 1 calc R U . . .
C14D C 0.21708(10) 0.10016(9) 0.79463(7) 0.0240(3) Uani 1 1 d . . . . .
H14G H 0.2625 0.0746 0.7706 0.029 Uiso 1 1 calc R U . . .
H14H H 0.2060 0.1551 0.7777 0.029 Uiso 1 1 calc R U . . .
C15D C 0.26648(9) 0.12800(8) 0.88922(7) 0.0187(2) Uani 1 1 d . . . . .
C16D C 0.22373(8) 0.19171(7) 0.93942(7) 0.0145(2) Uani 1 1 d . . . . .
H16D H 0.2283 0.1737 0.9901 0.017 Uiso 1 1 calc R U . . .
C17D C 0.29726(8) 0.28848(8) 0.96850(7) 0.0156(2) Uani 1 1 d . . . . .
H17G H 0.3667 0.2868 1.0021 0.019 Uiso 1 1 calc R U . . .
H17H H 0.2982 0.3043 0.9186 0.019 Uiso 1 1 calc R U . . .
C18D C 0.26750(8) 0.36328(7) 1.02096(7) 0.0160(2) Uani 1 1 d . . . . .
C19D C 0.28256(10) 0.35326(8) 1.10622(7) 0.0221(2) Uani 1 1 d . . . . .
H19J H 0.3542 0.3578 1.1375 0.033 Uiso 1 1 calc R U . . .
H19K H 0.2408 0.2931 1.0985 0.033 Uiso 1 1 calc R U . . .
H19L H 0.2624 0.4024 1.1376 0.033 Uiso 1 1 calc R U . . .
C20D C -0.06646(9) 0.09647(9) 0.79786(8) 0.0264(3) Uani 1 1 d . . . . .
H20J H -0.0942 0.1434 0.8234 0.040 Uiso 1 1 calc R U . . .
H20K H -0.1143 0.0356 0.7776 0.040 Uiso 1 1 calc R U . . .
H20L H -0.0556 0.1102 0.7507 0.040 Uiso 1 1 calc R U . . .
C21D C 0.01507(10) 0.07663(9) 0.93732(8) 0.0281(3) Uani 1 1 d . . . . .
H21J H 0.0797 0.0824 0.9825 0.042 Uiso 1 1 calc R U . . .
H21K H -0.0284 0.0138 0.9181 0.042 Uiso 1 1 calc R U . . .
H21L H -0.0187 0.1208 0.9582 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.2296(14) . ?
O2A C5A 1.3466(13) . ?
O2A C18A 1.4703(12) . ?
O3A C15A 1.2178(14) . ?
C1A C6A 1.4580(15) . ?
C1A C2A 1.5123(16) . ?
C2A C3A 1.5201(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.5234(16) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.4975(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.3522(16) . ?
C6A C7A 1.5035(15) . ?
C7A C8A 1.5345(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C18A 1.5304(15) . ?
C8A C9A 1.5352(15) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.5365(15) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C16A 1.5440(14) . ?
C10A C11A 1.5592(14) . ?
C10A H10A 1.0000 . ?
C11A C20A 1.5359(15) . ?
C11A C21A 1.5385(16) . ?
C11A C12A 1.5472(16) . ?
C12A C13A 1.5308(17) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.5546(16) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.5126(15) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.5240(15) . ?
C16A C17A 1.5508(14) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.5311(15) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.5190(15) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O1B C1B 1.2265(15) . ?
O2B C5B 1.3442(14) . ?
O2B C18B 1.4719(12) . ?
O3B C15B 1.2191(14) . ?
C1B C6B 1.4588(16) . ?
C1B C2B 1.5097(17) . ?
C2B C3B 1.5174(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.5177(17) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.5004(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.3521(16) . ?
C6B C7B 1.5005(15) . ?
C7B C8B 1.5365(16) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C18B 1.5308(15) . ?
C8B C9B 1.5413(15) . ?
C8B H8B 1.0000 . ?
C9B C10B 1.5462(15) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C16B 1.5413(14) . ?
C10B C11B 1.5658(14) . ?
C10B H10B 1.0000 . ?
C11B C21B 1.5316(16) . ?
C11B C20B 1.5409(16) . ?
C11B C12B 1.5523(17) . ?
C12B C13B 1.5240(18) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.5389(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.4999(16) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.5183(15) . ?
C16B C17B 1.5464(14) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.5225(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.5215(15) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O1C C1C 1.2281(15) . ?
O2C C5C 1.3486(13) . ?
O2C C18C 1.4748(13) . ?
O3C C15C 1.2193(14) . ?
C1C C6C 1.4613(16) . ?
C1C C2C 1.5141(17) . ?
C2C C3C 1.5254(17) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.5267(16) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.4992(16) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.3519(16) . ?
C6C C7C 1.5009(16) . ?
C7C C8C 1.5380(16) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C C18C 1.5277(16) . ?
C8C C9C 1.5425(16) . ?
C8C H8C 1.0000 . ?
C9C C10C 1.5436(15) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C16C 1.5401(14) . ?
C10C C11C 1.5658(15) . ?
C10C H10C 1.0000 . ?
C11C C21C 1.5274(17) . ?
C11C C20C 1.5359(17) . ?
C11C C12C 1.5591(17) . ?
C12C C13C 1.517(2) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.5444(17) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.5018(15) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C C16C 1.5159(15) . ?
C16C C17C 1.5432(14) . ?
C16C H16C 1.0000 . ?
C17C C18C 1.5271(15) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.5216(15) . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
O1D C1D 1.2248(14) . ?
O2D C5D 1.3497(13) . ?
O2D C18D 1.4744(13) . ?
O3D C15D 1.2170(15) . ?
C1D C6D 1.4596(15) . ?
C1D C2D 1.5132(16) . ?
C2D C3D 1.5219(16) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.5247(16) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.5018(15) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C6D 1.3508(16) . ?
C6D C7D 1.5026(15) . ?
C7D C8D 1.5332(15) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C18D 1.5278(15) . ?
C8D C9D 1.5373(15) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.5430(15) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C16D 1.5409(15) . ?
C10D C11D 1.5624(15) . ?
C10D H10D 1.0000 . ?
C11D C20D 1.5352(16) . ?
C11D C12D 1.5409(17) . ?
C11D C21D 1.5427(16) . ?
C12D C13D 1.5280(19) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.5482(19) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.5107(16) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D C16D 1.5253(15) . ?
C16D C17D 1.5485(15) . ?
C16D H16D 1.0000 . ?
C17D C18D 1.5261(15) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.5197(15) . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5A O2A C18A 120.26(8) . . ?
O1A C1A C6A 121.60(10) . . ?
O1A C1A C2A 120.27(10) . . ?
C6A C1A C2A 118.09(10) . . ?
C1A C2A C3A 112.53(9) . . ?
C1A C2A H2AA 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
C2A C3A C4A 111.26(9) . . ?
C2A C3A H3AA 109.4 . . ?
C4A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C5A C4A C3A 111.51(9) . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
O2A C5A C6A 124.29(10) . . ?
O2A C5A C4A 110.72(9) . . ?
C6A C5A C4A 124.94(10) . . ?
C5A C6A C1A 119.74(10) . . ?
C5A C6A C7A 121.04(10) . . ?
C1A C6A C7A 119.19(10) . . ?
C6A C7A C8A 110.43(9) . . ?
C6A C7A H7AA 109.6 . . ?
C8A C7A H7AA 109.6 . . ?
C6A C7A H7AB 109.6 . . ?
C8A C7A H7AB 109.6 . . ?
H7AA C7A H7AB 108.1 . . ?
C18A C8A C7A 111.56(9) . . ?
C18A C8A C9A 109.70(9) . . ?
C7A C8A C9A 112.49(9) . . ?
C18A C8A H8A 107.6 . . ?
C7A C8A H8A 107.6 . . ?
C9A C8A H8A 107.6 . . ?
C8A C9A C10A 113.77(9) . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C9A C10A C16A 109.96(9) . . ?
C9A C10A C11A 112.34(9) . . ?
C16A C10A C11A 113.59(9) . . ?
C9A C10A H10A 106.8 . . ?
C16A C10A H10A 106.8 . . ?
C11A C10A H10A 106.8 . . ?
C20A C11A C21A 108.79(9) . . ?
C20A C11A C12A 108.43(9) . . ?
C21A C11A C12A 106.72(9) . . ?
C20A C11A C10A 109.46(9) . . ?
C21A C11A C10A 112.27(9) . . ?
C12A C11A C10A 111.05(9) . . ?
C13A C12A C11A 117.17(9) . . ?
C13A C12A H12A 108.0 . . ?
C11A C12A H12A 108.0 . . ?
C13A C12A H12B 108.0 . . ?
C11A C12A H12B 108.0 . . ?
H12A C12A H12B 107.2 . . ?
C12A C13A C14A 114.56(9) . . ?
C12A C13A H13A 108.6 . . ?
C14A C13A H13A 108.6 . . ?
C12A C13A H13B 108.6 . . ?
C14A C13A H13B 108.6 . . ?
H13A C13A H13B 107.6 . . ?
C15A C14A C13A 109.60(9) . . ?
C15A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
C13A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
O3A C15A C14A 121.97(10) . . ?
O3A C15A C16A 120.73(10) . . ?
C14A C15A C16A 117.30(9) . . ?
C15A C16A C10A 113.98(9) . . ?
C15A C16A C17A 105.45(8) . . ?
C10A C16A C17A 111.69(8) . . ?
C15A C16A H16A 108.5 . . ?
C10A C16A H16A 108.5 . . ?
C17A C16A H16A 108.5 . . ?
C18A C17A C16A 112.06(9) . . ?
C18A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
O2A C18A C19A 102.43(8) . . ?
O2A C18A C8A 111.17(8) . . ?
C19A C18A C8A 112.78(10) . . ?
O2A C18A C17A 107.64(8) . . ?
C19A C18A C17A 112.34(9) . . ?
C8A C18A C17A 110.14(9) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C11A C20A H20A 109.5 . . ?
C11A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C11A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C11A C21A H21A 109.5 . . ?
C11A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C11A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C5B O2B C18B 120.30(8) . . ?
O1B C1B C6B 120.77(11) . . ?
O1B C1B C2B 120.72(11) . . ?
C6B C1B C2B 118.48(10) . . ?
C1B C2B C3B 113.35(10) . . ?
C1B C2B H2BA 108.9 . . ?
C3B C2B H2BA 108.9 . . ?
C1B C2B H2BB 108.9 . . ?
C3B C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
C2B C3B C4B 110.80(10) . . ?
C2B C3B H3BA 109.5 . . ?
C4B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 108.1 . . ?
C5B C4B C3B 110.58(10) . . ?
C5B C4B H4BA 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
O2B C5B C6B 124.12(10) . . ?
O2B C5B C4B 111.41(9) . . ?
C6B C5B C4B 124.47(10) . . ?
C5B C6B C1B 119.53(10) . . ?
C5B C6B C7B 121.55(10) . . ?
C1B C6B C7B 118.79(10) . . ?
C6B C7B C8B 111.61(9) . . ?
C6B C7B H7BA 109.3 . . ?
C8B C7B H7BA 109.3 . . ?
C6B C7B H7BB 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
H7BA C7B H7BB 108.0 . . ?
C18B C8B C7B 111.95(9) . . ?
C18B C8B C9B 110.73(9) . . ?
C7B C8B C9B 111.04(9) . . ?
C18B C8B H8B 107.6 . . ?
C7B C8B H8B 107.6 . . ?
C9B C8B H8B 107.6 . . ?
C8B C9B C10B 113.96(9) . . ?
C8B C9B H9BA 108.8 . . ?
C10B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C16B C10B C9B 106.39(8) . . ?
C16B C10B C11B 115.28(9) . . ?
C9B C10B C11B 112.74(9) . . ?
C16B C10B H10B 107.4 . . ?
C9B C10B H10B 107.4 . . ?
C11B C10B H10B 107.4 . . ?
C21B C11B C20B 108.77(10) . . ?
C21B C11B C12B 110.63(10) . . ?
C20B C11B C12B 104.78(9) . . ?
C21B C11B C10B 112.34(9) . . ?
C20B C11B C10B 109.48(9) . . ?
C12B C11B C10B 110.54(9) . . ?
C13B C12B C11B 119.63(10) . . ?
C13B C12B H12C 107.4 . . ?
C11B C12B H12C 107.4 . . ?
C13B C12B H12D 107.4 . . ?
C11B C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
C12B C13B C14B 115.51(10) . . ?
C12B C13B H13C 108.4 . . ?
C14B C13B H13C 108.4 . . ?
C12B C13B H13D 108.4 . . ?
C14B C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
C15B C14B C13B 109.49(10) . . ?
C15B C14B H14C 109.8 . . ?
C13B C14B H14C 109.8 . . ?
C15B C14B H14D 109.8 . . ?
C13B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
O3B C15B C14B 121.26(11) . . ?
O3B C15B C16B 118.59(10) . . ?
C14B C15B C16B 120.14(10) . . ?
C15B C16B C10B 119.25(9) . . ?
C15B C16B C17B 105.05(9) . . ?
C10B C16B C17B 109.96(9) . . ?
C15B C16B H16B 107.3 . . ?
C10B C16B H16B 107.3 . . ?
C17B C16B H16B 107.3 . . ?
C18B C17B C16B 111.30(9) . . ?
C18B C17B H17C 109.4 . . ?
C16B C17B H17C 109.4 . . ?
C18B C17B H17D 109.4 . . ?
C16B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
O2B C18B C19B 101.54(8) . . ?
O2B C18B C17B 107.53(8) . . ?
C19B C18B C17B 111.70(9) . . ?
O2B C18B C8B 112.29(9) . . ?
C19B C18B C8B 113.05(9) . . ?
C17B C18B C8B 110.34(9) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C11B C20B H20D 109.5 . . ?
C11B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C11B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C11B C21B H21D 109.5 . . ?
C11B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C11B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C5C O2C C18C 119.43(8) . . ?
O1C C1C C6C 121.20(11) . . ?
O1C C1C C2C 120.28(10) . . ?
C6C C1C C2C 118.49(10) . . ?
C1C C2C C3C 112.67(10) . . ?
C1C C2C H2CA 109.1 . . ?
C3C C2C H2CA 109.1 . . ?
C1C C2C H2CB 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
C2C C3C C4C 110.16(10) . . ?
C2C C3C H3CA 109.6 . . ?
C4C C3C H3CA 109.6 . . ?
C2C C3C H3CB 109.6 . . ?
C4C C3C H3CB 109.6 . . ?
H3CA C3C H3CB 108.1 . . ?
C5C C4C C3C 111.12(10) . . ?
C5C C4C H4CA 109.4 . . ?
C3C C4C H4CA 109.4 . . ?
C5C C4C H4CB 109.4 . . ?
C3C C4C H4CB 109.4 . . ?
H4CA C4C H4CB 108.0 . . ?
O2C C5C C6C 124.05(10) . . ?
O2C C5C C4C 111.13(9) . . ?
C6C C5C C4C 124.81(10) . . ?
C5C C6C C1C 119.43(11) . . ?
C5C C6C C7C 121.86(10) . . ?
C1C C6C C7C 118.66(10) . . ?
C6C C7C C8C 112.14(9) . . ?
C6C C7C H7CA 109.2 . . ?
C8C C7C H7CA 109.2 . . ?
C6C C7C H7CB 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
H7CA C7C H7CB 107.9 . . ?
C18C C8C C7C 112.13(9) . . ?
C18C C8C C9C 110.20(9) . . ?
C7C C8C C9C 111.05(9) . . ?
C18C C8C H8C 107.8 . . ?
C7C C8C H8C 107.8 . . ?
C9C C8C H8C 107.8 . . ?
C8C C9C C10C 113.50(9) . . ?
C8C C9C H9CA 108.9 . . ?
C10C C9C H9CA 108.9 . . ?
C8C C9C H9CB 108.9 . . ?
C10C C9C H9CB 108.9 . . ?
H9CA C9C H9CB 107.7 . . ?
C16C C10C C9C 107.93(9) . . ?
C16C C10C C11C 113.88(9) . . ?
C9C C10C C11C 113.56(9) . . ?
C16C C10C H10C 107.0 . . ?
C9C C10C H10C 107.0 . . ?
C11C C10C H10C 107.0 . . ?
C21C C11C C20C 108.98(10) . . ?
C21C C11C C12C 110.33(10) . . ?
C20C C11C C12C 103.80(10) . . ?
C21C C11C C10C 112.50(9) . . ?
C20C C11C C10C 110.22(10) . . ?
C12C C11C C10C 110.65(9) . . ?
C13C C12C C11C 119.63(10) . . ?
C13C C12C H12E 107.4 . . ?
C11C C12C H12E 107.4 . . ?
C13C C12C H12F 107.4 . . ?
C11C C12C H12F 107.4 . . ?
H12E C12C H12F 106.9 . . ?
C12C C13C C14C 115.02(10) . . ?
C12C C13C H13E 108.5 . . ?
C14C C13C H13E 108.5 . . ?
C12C C13C H13F 108.5 . . ?
C14C C13C H13F 108.5 . . ?
H13E C13C H13F 107.5 . . ?
C15C C14C C13C 108.27(9) . . ?
C15C C14C H14E 110.0 . . ?
C13C C14C H14E 110.0 . . ?
C15C C14C H14F 110.0 . . ?
C13C C14C H14F 110.0 . . ?
H14E C14C H14F 108.4 . . ?
O3C C15C C14C 120.64(10) . . ?
O3C C15C C16C 119.68(10) . . ?
C14C C15C C16C 119.67(9) . . ?
C15C C16C C10C 116.60(9) . . ?
C15C C16C C17C 105.19(8) . . ?
C10C C16C C17C 111.24(9) . . ?
C15C C16C H16C 107.8 . . ?
C10C C16C H16C 107.8 . . ?
C17C C16C H16C 107.8 . . ?
C18C C17C C16C 111.50(9) . . ?
C18C C17C H17E 109.3 . . ?
C16C C17C H17E 109.3 . . ?
C18C C17C H17F 109.3 . . ?
C16C C17C H17F 109.3 . . ?
H17E C17C H17F 108.0 . . ?
O2C C18C C19C 102.50(8) . . ?
O2C C18C C17C 106.47(9) . . ?
C19C C18C C17C 112.20(9) . . ?
O2C C18C C8C 111.97(9) . . ?
C19C C18C C8C 112.90(10) . . ?
C17C C18C C8C 110.40(9) . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C11C C20C H20G 109.5 . . ?
C11C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C11C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C11C C21C H21G 109.5 . . ?
C11C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C11C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C5D O2D C18D 119.63(8) . . ?
O1D C1D C6D 121.34(11) . . ?
O1D C1D C2D 120.28(10) . . ?
C6D C1D C2D 118.34(10) . . ?
C1D C2D C3D 113.55(10) . . ?
C1D C2D H2DA 108.9 . . ?
C3D C2D H2DA 108.9 . . ?
C1D C2D H2DB 108.9 . . ?
C3D C2D H2DB 108.9 . . ?
H2DA C2D H2DB 107.7 . . ?
C2D C3D C4D 111.31(10) . . ?
C2D C3D H3DA 109.4 . . ?
C4D C3D H3DA 109.4 . . ?
C2D C3D H3DB 109.4 . . ?
C4D C3D H3DB 109.4 . . ?
H3DA C3D H3DB 108.0 . . ?
C5D C4D C3D 111.71(9) . . ?
C5D C4D H4DA 109.3 . . ?
C3D C4D H4DA 109.3 . . ?
C5D C4D H4DB 109.3 . . ?
C3D C4D H4DB 109.3 . . ?
H4DA C4D H4DB 107.9 . . ?
O2D C5D C6D 124.11(10) . . ?
O2D C5D C4D 110.99(9) . . ?
C6D C5D C4D 124.87(10) . . ?
C5D C6D C1D 119.85(10) . . ?
C5D C6D C7D 121.69(10) . . ?
C1D C6D C7D 118.42(10) . . ?
C6D C7D C8D 111.12(9) . . ?
C6D C7D H7DA 109.4 . . ?
C8D C7D H7DA 109.4 . . ?
C6D C7D H7DB 109.4 . . ?
C8D C7D H7DB 109.4 . . ?
H7DA C7D H7DB 108.0 . . ?
C18D C8D C7D 111.88(9) . . ?
C18D C8D C9D 109.35(9) . . ?
C7D C8D C9D 112.12(9) . . ?
C18D C8D H8D 107.8 . . ?
C7D C8D H8D 107.8 . . ?
C9D C8D H8D 107.8 . . ?
C8D C9D C10D 114.38(9) . . ?
C8D C9D H9DA 108.7 . . ?
C10D C9D H9DA 108.7 . . ?
C8D C9D H9DB 108.7 . . ?
C10D C9D H9DB 108.7 . . ?
H9DA C9D H9DB 107.6 . . ?
C16D C10D C9D 109.84(9) . . ?
C16D C10D C11D 113.65(9) . . ?
C9D C10D C11D 112.08(9) . . ?
C16D C10D H10D 107.0 . . ?
C9D C10D H10D 107.0 . . ?
C11D C10D H10D 107.0 . . ?
C20D C11D C12D 109.06(10) . . ?
C20D C11D C21D 107.96(10) . . ?
C12D C11D C21D 106.61(10) . . ?
C20D C11D C10D 109.37(9) . . ?
C12D C11D C10D 111.18(9) . . ?
C21D C11D C10D 112.54(9) . . ?
C13D C12D C11D 117.48(10) . . ?
C13D C12D H12G 107.9 . . ?
C11D C12D H12G 107.9 . . ?
C13D C12D H12H 107.9 . . ?
C11D C12D H12H 107.9 . . ?
H12G C12D H12H 107.2 . . ?
C12D C13D C14D 114.95(10) . . ?
C12D C13D H13G 108.5 . . ?
C14D C13D H13G 108.5 . . ?
C12D C13D H13H 108.5 . . ?
C14D C13D H13H 108.5 . . ?
H13G C13D H13H 107.5 . . ?
C15D C14D C13D 110.46(10) . . ?
C15D C14D H14G 109.6 . . ?
C13D C14D H14G 109.6 . . ?
C15D C14D H14H 109.6 . . ?
C13D C14D H14H 109.6 . . ?
H14G C14D H14H 108.1 . . ?
O3D C15D C14D 122.00(11) . . ?
O3D C15D C16D 120.14(10) . . ?
C14D C15D C16D 117.84(10) . . ?
C15D C16D C10D 115.36(9) . . ?
C15D C16D C17D 104.31(9) . . ?
C10D C16D C17D 111.31(9) . . ?
C15D C16D H16D 108.5 . . ?
C10D C16D H16D 108.5 . . ?
C17D C16D H16D 108.5 . . ?
C18D C17D C16D 112.55(9) . . ?
C18D C17D H17G 109.1 . . ?
C16D C17D H17G 109.1 . . ?
C18D C17D H17H 109.1 . . ?
C16D C17D H17H 109.1 . . ?
H17G C17D H17H 107.8 . . ?
O2D C18D C19D 102.33(8) . . ?
O2D C18D C17D 106.94(9) . . ?
C19D C18D C17D 112.23(9) . . ?
O2D C18D C8D 111.67(9) . . ?
C19D C18D C8D 112.89(10) . . ?
C17D C18D C8D 110.38(9) . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C11D C20D H20J 109.5 . . ?
C11D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C11D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C11D C21D H21J 109.5 . . ?
C11D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C11D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 149.05(11) . . . . ?
C6A C1A C2A C3A -33.29(14) . . . . ?
C1A C2A C3A C4A 52.88(13) . . . . ?
C2A C3A C4A C5A -46.64(13) . . . . ?
C18A O2A C5A C6A -2.85(16) . . . . ?
C18A O2A C5A C4A 179.54(9) . . . . ?
C3A C4A C5A O2A -160.14(9) . . . . ?
C3A C4A C5A C6A 22.26(15) . . . . ?
O2A C5A C6A C1A -179.19(10) . . . . ?
C4A C5A C6A C1A -1.91(17) . . . . ?
O2A C5A C6A C7A -1.31(17) . . . . ?
C4A C5A C6A C7A 175.97(10) . . . . ?
O1A C1A C6A C5A -174.98(11) . . . . ?
C2A C1A C6A C5A 7.40(16) . . . . ?
O1A C1A C6A C7A 7.10(16) . . . . ?
C2A C1A C6A C7A -170.52(10) . . . . ?
C5A C6A C7A C8A -21.60(15) . . . . ?
C1A C6A C7A C8A 156.29(10) . . . . ?
C6A C7A C8A C18A 46.94(12) . . . . ?
C6A C7A C8A C9A 170.70(9) . . . . ?
C18A C8A C9A C10A 57.29(12) . . . . ?
C7A C8A C9A C10A -67.50(12) . . . . ?
C8A C9A C10A C16A -54.00(12) . . . . ?
C8A C9A C10A C11A 178.45(9) . . . . ?
C9A C10A C11A C20A -66.25(12) . . . . ?
C16A C10A C11A C20A 168.15(9) . . . . ?
C9A C10A C11A C21A 54.67(12) . . . . ?
C16A C10A C11A C21A -70.93(12) . . . . ?
C9A C10A C11A C12A 174.06(9) . . . . ?
C16A C10A C11A C12A 48.46(12) . . . . ?
C20A C11A C12A C13A -75.93(12) . . . . ?
C21A C11A C12A C13A 167.04(10) . . . . ?
C10A C11A C12A C13A 44.38(13) . . . . ?
C11A C12A C13A C14A -70.62(13) . . . . ?
C12A C13A C14A C15A -12.33(14) . . . . ?
C13A C14A C15A O3A -102.09(12) . . . . ?
C13A C14A C15A C16A 78.07(12) . . . . ?
O3A C15A C16A C10A 152.37(10) . . . . ?
C14A C15A C16A C10A -27.79(13) . . . . ?
O3A C15A C16A C17A -84.77(12) . . . . ?
C14A C15A C16A C17A 95.07(10) . . . . ?
C9A C10A C16A C15A 170.85(9) . . . . ?
C11A C10A C16A C15A -62.30(12) . . . . ?
C9A C10A C16A C17A 51.46(11) . . . . ?
C11A C10A C16A C17A 178.32(9) . . . . ?
C15A C16A C17A C18A -179.08(9) . . . . ?
C10A C16A C17A C18A -54.76(12) . . . . ?
C5A O2A C18A C19A 150.24(9) . . . . ?
C5A O2A C18A C8A 29.54(13) . . . . ?
C5A O2A C18A C17A -91.17(11) . . . . ?
C7A C8A C18A O2A -51.30(12) . . . . ?
C9A C8A C18A O2A -176.62(9) . . . . ?
C7A C8A C18A C19A -165.69(9) . . . . ?
C9A C8A C18A C19A 68.98(12) . . . . ?
C7A C8A C18A C17A 67.93(11) . . . . ?
C9A C8A C18A C17A -57.40(12) . . . . ?
C16A C17A C18A O2A 178.76(8) . . . . ?
C16A C17A C18A C19A -69.23(12) . . . . ?
C16A C17A C18A C8A 57.40(11) . . . . ?
O1B C1B C2B C3B 157.99(12) . . . . ?
C6B C1B C2B C3B -23.99(15) . . . . ?
C1B C2B C3B C4B 51.60(14) . . . . ?
C2B C3B C4B C5B -50.51(13) . . . . ?
C18B O2B C5B C6B 4.71(16) . . . . ?
C18B O2B C5B C4B -174.85(9) . . . . ?
C3B C4B C5B O2B -156.58(10) . . . . ?
C3B C4B C5B C6B 23.87(16) . . . . ?
O2B C5B C6B C1B -175.00(10) . . . . ?
C4B C5B C6B C1B 4.51(17) . . . . ?
O2B C5B C6B C7B 0.79(17) . . . . ?
C4B C5B C6B C7B -179.71(10) . . . . ?
O1B C1B C6B C5B 173.40(11) . . . . ?
C2B C1B C6B C5B -4.61(16) . . . . ?
O1B C1B C6B C7B -2.50(17) . . . . ?
C2B C1B C6B C7B 179.49(10) . . . . ?
C5B C6B C7B C8B 19.15(15) . . . . ?
C1B C6B C7B C8B -165.04(10) . . . . ?
C6B C7B C8B C18B -42.57(13) . . . . ?
C6B C7B C8B C9B -166.89(9) . . . . ?
C18B C8B C9B C10B -55.14(12) . . . . ?
C7B C8B C9B C10B 69.87(12) . . . . ?
C8B C9B C10B C16B 57.70(12) . . . . ?
C8B C9B C10B C11B -175.00(9) . . . . ?
C16B C10B C11B C21B 44.43(13) . . . . ?
C9B C10B C11B C21B -78.01(12) . . . . ?
C16B C10B C11B C20B 165.38(10) . . . . ?
C9B C10B C11B C20B 42.94(12) . . . . ?
C16B C10B C11B C12B -79.69(12) . . . . ?
C9B C10B C11B C12B 157.88(9) . . . . ?
C21B C11B C12B C13B -60.40(14) . . . . ?
C20B C11B C12B C13B -177.46(11) . . . . ?
C10B C11B C12B C13B 64.68(14) . . . . ?
C11B C12B C13B C14B -61.86(15) . . . . ?
C12B C13B C14B C15B 77.89(13) . . . . ?
C13B C14B C15B O3B 102.69(13) . . . . ?
C13B C14B C15B C16B -77.97(13) . . . . ?
O3B C15B C16B C10B -159.17(10) . . . . ?
C14B C15B C16B C10B 21.48(15) . . . . ?
O3B C15B C16B C17B 77.08(12) . . . . ?
C14B C15B C16B C17B -102.28(11) . . . . ?
C9B C10B C16B C15B 179.08(9) . . . . ?
C11B C10B C16B C15B 53.31(13) . . . . ?
C9B C10B C16B C17B -59.59(11) . . . . ?
C11B C10B C16B C17B 174.64(9) . . . . ?
C15B C16B C17B C18B -168.37(9) . . . . ?
C10B C16B C17B C18B 62.14(11) . . . . ?
C5B O2B C18B C19B -150.73(10) . . . . ?
C5B O2B C18B C17B 91.87(11) . . . . ?
C5B O2B C18B C8B -29.68(13) . . . . ?
C16B C17B C18B O2B 180.00(8) . . . . ?
C16B C17B C18B C19B 69.42(11) . . . . ?
C16B C17B C18B C8B -57.23(11) . . . . ?
C7B C8B C18B O2B 48.10(12) . . . . ?
C9B C8B C18B O2B 172.60(9) . . . . ?
C7B C8B C18B C19B 162.27(9) . . . . ?
C9B C8B C18B C19B -73.23(12) . . . . ?
C7B C8B C18B C17B -71.84(11) . . . . ?
C9B C8B C18B C17B 52.66(12) . . . . ?
O1C C1C C2C C3C -151.66(11) . . . . ?
C6C C1C C2C C3C 30.09(15) . . . . ?
C1C C2C C3C C4C -53.38(14) . . . . ?
C2C C3C C4C C5C 49.68(13) . . . . ?
C18C O2C C5C C6C 9.74(16) . . . . ?
C18C O2C C5C C4C -171.83(9) . . . . ?
C3C C4C C5C O2C 157.27(9) . . . . ?
C3C C4C C5C C6C -24.32(15) . . . . ?
O2C C5C C6C C1C 178.03(10) . . . . ?
C4C C5C C6C C1C -0.19(17) . . . . ?
O2C C5C C6C C7C 0.62(17) . . . . ?
C4C C5C C6C C7C -177.59(10) . . . . ?
O1C C1C C6C C5C 179.16(11) . . . . ?
C2C C1C C6C C5C -2.61(16) . . . . ?
O1C C1C C6C C7C -3.35(17) . . . . ?
C2C C1C C6C C7C 174.88(10) . . . . ?
C5C C6C C7C C8C 15.29(15) . . . . ?
C1C C6C C7C C8C -162.13(10) . . . . ?
C6C C7C C8C C18C -39.52(13) . . . . ?
C6C C7C C8C C9C -163.30(9) . . . . ?
C18C C8C C9C C10C -56.52(12) . . . . ?
C7C C8C C9C C10C 68.36(12) . . . . ?
C8C C9C C10C C16C 56.19(12) . . . . ?
C8C C9C C10C C11C -176.56(9) . . . . ?
C16C C10C C11C C21C 40.64(14) . . . . ?
C9C C10C C11C C21C -83.44(12) . . . . ?
C16C C10C C11C C20C 162.49(10) . . . . ?
C9C C10C C11C C20C 38.41(13) . . . . ?
C16C C10C C11C C12C -83.27(11) . . . . ?
C9C C10C C11C C12C 152.64(10) . . . . ?
C21C C11C C12C C13C -62.27(14) . . . . ?
C20C C11C C12C C13C -178.90(11) . . . . ?
C10C C11C C12C C13C 62.88(14) . . . . ?
C11C C12C C13C C14C -58.17(15) . . . . ?
C12C C13C C14C C15C 78.34(13) . . . . ?
C13C C14C C15C O3C 96.70(13) . . . . ?
C13C C14C C15C C16C -82.72(12) . . . . ?
O3C C15C C16C C10C -156.55(10) . . . . ?
C14C C15C C16C C10C 22.87(14) . . . . ?
O3C C15C C16C C17C 79.69(12) . . . . ?
C14C C15C C16C C17C -100.89(11) . . . . ?
C9C C10C C16C C15C -176.70(9) . . . . ?
C11C C10C C16C C15C 56.23(12) . . . . ?
C9C C10C C16C C17C -56.11(11) . . . . ?
C11C C10C C16C C17C 176.82(9) . . . . ?
C15C C16C C17C C18C -174.32(9) . . . . ?
C10C C16C C17C C18C 58.57(11) . . . . ?
C5C O2C C18C C19C -156.28(9) . . . . ?
C5C O2C C18C C17C 85.74(11) . . . . ?
C5C O2C C18C C8C -35.00(13) . . . . ?
C16C C17C C18C O2C -178.90(8) . . . . ?
C16C C17C C18C C19C 69.73(12) . . . . ?
C16C C17C C18C C8C -57.15(11) . . . . ?
C7C C8C C18C O2C 49.32(12) . . . . ?
C9C C8C C18C O2C 173.58(8) . . . . ?
C7C C8C C18C C19C 164.39(9) . . . . ?
C9C C8C C18C C19C -71.35(12) . . . . ?
C7C C8C C18C C17C -69.11(12) . . . . ?
C9C C8C C18C C17C 55.15(12) . . . . ?
O1D C1D C2D C3D -152.98(11) . . . . ?
C6D C1D C2D C3D 29.54(15) . . . . ?
C1D C2D C3D C4D -50.50(14) . . . . ?
C2D C3D C4D C5D 46.27(13) . . . . ?
C18D O2D C5D C6D 6.27(16) . . . . ?
C18D O2D C5D C4D -175.75(9) . . . . ?
C3D C4D C5D O2D 159.18(9) . . . . ?
C3D C4D C5D C6D -22.86(15) . . . . ?
O2D C5D C6D C1D 178.67(10) . . . . ?
C4D C5D C6D C1D 0.97(17) . . . . ?
O2D C5D C6D C7D 0.82(17) . . . . ?
C4D C5D C6D C7D -176.88(10) . . . . ?
O1D C1D C6D C5D 178.39(11) . . . . ?
C2D C1D C6D C5D -4.16(16) . . . . ?
O1D C1D C6D C7D -3.69(16) . . . . ?
C2D C1D C6D C7D 173.76(10) . . . . ?
C5D C6D C7D C8D 18.78(14) . . . . ?
C1D C6D C7D C8D -159.10(9) . . . . ?
C6D C7D C8D C18D -43.58(12) . . . . ?
C6D C7D C8D C9D -166.87(9) . . . . ?
C18D C8D C9D C10D -56.40(12) . . . . ?
C7D C8D C9D C10D 68.30(12) . . . . ?
C8D C9D C10D C16D 53.65(12) . . . . ?
C8D C9D C10D C11D -179.01(9) . . . . ?
C16D C10D C11D C20D -165.28(10) . . . . ?
C9D C10D C11D C20D 69.45(12) . . . . ?
C16D C10D C11D C12D -44.78(12) . . . . ?
C9D C10D C11D C12D -170.05(9) . . . . ?
C16D C10D C11D C21D 74.74(12) . . . . ?
C9D C10D C11D C21D -50.53(13) . . . . ?
C20D C11D C12D C13D 73.21(13) . . . . ?
C21D C11D C12D C13D -170.46(11) . . . . ?
C10D C11D C12D C13D -47.47(14) . . . . ?
C11D C12D C13D C14D 69.88(15) . . . . ?
C12D C13D C14D C15D 14.59(15) . . . . ?
C13D C14D C15D O3D 106.28(13) . . . . ?
C13D C14D C15D C16D -75.26(13) . . . . ?
O3D C15D C16D C10D -159.21(11) . . . . ?
C14D C15D C16D C10D 22.30(14) . . . . ?
O3D C15D C16D C17D 78.39(13) . . . . ?
C14D C15D C16D C17D -100.10(11) . . . . ?
C9D C10D C16D C15D -169.82(9) . . . . ?
C11D C10D C16D C15D 63.72(12) . . . . ?
C9D C10D C16D C17D -51.24(11) . . . . ?
C11D C10D C16D C17D -177.70(9) . . . . ?
C15D C16D C17D C18D -179.73(9) . . . . ?
C10D C16D C17D C18D 55.24(12) . . . . ?
C5D O2D C18D C19D -153.31(10) . . . . ?
C5D O2D C18D C17D 88.56(11) . . . . ?
C5D O2D C18D C8D -32.29(13) . . . . ?
C16D C17D C18D O2D -179.50(8) . . . . ?
C16D C17D C18D C19D 69.05(12) . . . . ?
C16D C17D C18D C8D -57.83(11) . . . . ?
C7D C8D C18D O2D 50.65(12) . . . . ?
C9D C8D C18D O2D 175.49(8) . . . . ?
C7D C8D C18D C19D 165.32(9) . . . . ?
C9D C8D C18D C19D -69.84(11) . . . . ?
C7D C8D C18D C17D -68.17(11) . . . . ?
C9D C8D C18D C17D 56.66(11) . . . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043



