# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
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data_cu_d8v17496_0m
_database_code_depnum_ccdc_archive 'CCDC 1948562'
loop_
_audit_author_name
_audit_author_address
'Jie Sun'
;Shanghai Institute of Organic Chemistry, CAS
China
;
_audit_update_record             
;
2019-08-21 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 O4'
_chemical_formula_weight         368.45

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.98190(10)
_cell_length_b                   11.9988(2)
_cell_length_c                   18.9538(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2042.69(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      10.900
_cell_measurement_theta_max      140.138

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15052
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.666
_diffrn_reflns_theta_max         65.974
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             3529
_reflns_number_gt                3378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.956

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0469P)²+0.1467P] 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     SHELXL
_refine_ls_extinction_coef       0.0110(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1404 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.08(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3529
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.8222(2) 1.13508(13) 0.27205(10) 0.0755(5) Uani 1 1 d . . . . .
O2 O 1.0034(3) 0.30988(14) 0.49743(9) 0.0867(6) Uani 1 1 d . . . . .
O3 O 0.6899(2) 0.86305(14) 0.21959(9) 0.0714(5) Uani 1 1 d . . . . .
O4 O 0.54767(14) 0.98053(12) 0.28347(7) 0.0524(4) Uani 1 1 d . . . . .
C1 C 0.8196(2) 1.07697(18) 0.32387(13) 0.0572(5) Uani 1 1 d . . . . .
C2 C 0.8474(4) 1.1139(2) 0.39847(16) 0.0813(8) Uani 1 1 d . . . . .
H2A H 0.7693 1.1638 0.4143 0.098 Uiso 1 1 calc R U . . .
H2B H 0.9423 1.1520 0.4021 0.098 Uiso 1 1 calc R U . . .
C3 C 0.8483(3) 1.0069(2) 0.44233(13) 0.0689(6) Uani 1 1 d . . . . .
H3A H 0.8092 1.0203 0.4893 0.083 Uiso 1 1 calc R U . . .
H3B H 0.9482 0.9769 0.4463 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7471(2) 0.92758(17) 0.40093(10) 0.0488(5) Uani 1 1 d . . . . .
H4 H 0.6445 0.9533 0.4074 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7904(2) 0.95098(16) 0.32365(11) 0.0467(5) Uani 1 1 d . . . . .
C6 C 0.9400(2) 0.89513(17) 0.30541(12) 0.0523(5) Uani 1 1 d . . . . .
H6A H 0.9478 0.8888 0.2545 0.063 Uiso 1 1 calc R U . . .
H6B H 1.0202 0.9431 0.3214 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9606(2) 0.78258(16) 0.33705(10) 0.0464(4) Uani 1 1 d . . . . .
H7 H 1.0376 0.7389 0.3194 0.056 Uiso 1 1 calc R U . . .
C8 C 0.87797(19) 0.73935(17) 0.38840(10) 0.0428(4) Uani 1 1 d . . . . .
C9 C 0.7517(2) 0.80447(18) 0.42170(10) 0.0497(5) Uani 1 1 d . . . . .
H9 H 0.6587 0.7709 0.4051 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7561(3) 0.7892(2) 0.50152(12) 0.0651(6) Uani 1 1 d . . . . .
H10A H 0.8505 0.8160 0.5196 0.078 Uiso 1 1 calc R U . . .
H10B H 0.6773 0.8328 0.5230 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7368(3) 0.6682(2) 0.52082(14) 0.0747(7) Uani 1 1 d . . . . .
H11A H 0.7549 0.6593 0.5710 0.090 Uiso 1 1 calc R U . . .
H11B H 0.6346 0.6464 0.5117 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8394(2) 0.59167(19) 0.48071(11) 0.0543(5) Uani 1 1 d . . . . .
C13 C 0.9044(2) 0.62594(16) 0.41723(10) 0.0448(4) Uani 1 1 d . . . . .
C14 C 0.9975(2) 0.54935(16) 0.38280(10) 0.0511(5) Uani 1 1 d . . . . .
H14 H 1.0407 0.5697 0.3401 0.061 Uiso 1 1 calc R U . . .
C15 C 1.0271(3) 0.44570(19) 0.40969(11) 0.0612(6) Uani 1 1 d . . . . .
H15 H 1.0894 0.3971 0.3854 0.073 Uiso 1 1 calc R U . . .
C16 C 0.9637(3) 0.41358(19) 0.47340(11) 0.0618(6) Uani 1 1 d . . . . .
C17 C 0.8692(3) 0.4861(2) 0.50769(12) 0.0625(6) Uani 1 1 d . . . . .
H17 H 0.8244 0.4640 0.5497 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9296(5) 0.2690(3) 0.55880(16) 0.1159(14) Uani 1 1 d . . . . .
H18A H 0.9517 0.3166 0.5982 0.174 Uiso 1 1 calc R U . . .
H18B H 0.9633 0.1947 0.5688 0.174 Uiso 1 1 calc R U . . .
H18C H 0.8241 0.2682 0.5508 0.174 Uiso 1 1 calc R U . . .
C19 C 0.6717(2) 0.92372(16) 0.26917(10) 0.0486(4) Uani 1 1 d . . . . .
C20 C 0.4226(2) 0.98565(19) 0.23232(12) 0.0574(5) Uani 1 1 d . . . . .
C21 C 0.3526(3) 0.8717(2) 0.22471(19) 0.0860(8) Uani 1 1 d . . . . .
H21A H 0.4219 0.8221 0.2023 0.129 Uiso 1 1 calc R U . . .
H21B H 0.2642 0.8773 0.1965 0.129 Uiso 1 1 calc R U . . .
H21C H 0.3273 0.8433 0.2705 0.129 Uiso 1 1 calc R U . . .
C22 C 0.4792(4) 1.0328(3) 0.16309(14) 0.0873(8) Uani 1 1 d . . . . .
H22A H 0.5319 1.1010 0.1719 0.131 Uiso 1 1 calc R U . . .
H22B H 0.3965 1.0473 0.1323 0.131 Uiso 1 1 calc R U . . .
H22C H 0.5449 0.9801 0.1412 0.131 Uiso 1 1 calc R U . . .
C23 C 0.3161(3) 1.0657(2) 0.26759(16) 0.0772(7) Uani 1 1 d . . . . .
H23A H 0.2871 1.0364 0.3127 0.116 Uiso 1 1 calc R U . . .
H23B H 0.2295 1.0750 0.2385 0.116 Uiso 1 1 calc R U . . .
H23C H 0.3641 1.1364 0.2740 0.116 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 1.205(3) . ?
O2 C16 1.372(3) . ?
O2 C18 1.426(4) . ?
O3 C19 1.200(2) . ?
O4 C19 1.334(2) . ?
O4 C20 1.485(2) . ?
C1 C2 1.503(4) . ?
C1 C5 1.534(3) . ?
C2 C3 1.529(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.532(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.529(3) . ?
C4 C5 1.541(3) . ?
C4 H4 0.9800 . ?
C5 C19 1.520(3) . ?
C5 C6 1.541(3) . ?
C6 C7 1.489(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.329(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.485(3) . ?
C8 C9 1.515(3) . ?
C9 C10 1.525(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.507(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.392(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.370(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C23 1.511(3) . ?
C20 C21 1.512(3) . ?
C20 C22 1.517(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C16 O2 C18 117.5(3) . . ?
C19 O4 C20 121.36(16) . . ?
O1 C1 C2 126.4(2) . . ?
O1 C1 C5 124.9(2) . . ?
C2 C1 C5 108.7(2) . . ?
C1 C2 C3 105.4(2) . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C2 C3 C4 103.89(19) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C9 C4 C3 116.90(17) . . ?
C9 C4 C5 114.44(16) . . ?
C3 C4 C5 102.96(18) . . ?
C9 C4 H4 107.3 . . ?
C3 C4 H4 107.3 . . ?
C5 C4 H4 107.3 . . ?
C19 C5 C1 109.49(17) . . ?
C19 C5 C4 115.47(15) . . ?
C1 C5 C4 102.71(17) . . ?
C19 C5 C6 111.45(16) . . ?
C1 C5 C6 106.26(16) . . ?
C4 C5 C6 110.72(16) . . ?
C7 C6 C5 114.33(16) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 125.43(17) . . ?
C8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C7 C8 C13 122.52(17) . . ?
C7 C8 C9 121.43(18) . . ?
C13 C8 C9 116.04(16) . . ?
C8 C9 C10 109.41(17) . . ?
C8 C9 C4 114.29(16) . . ?
C10 C9 C4 111.85(18) . . ?
C8 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C4 C9 H9 107.0 . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 113.22(19) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 120.2(2) . . ?
C17 C12 C11 119.1(2) . . ?
C13 C12 C11 120.66(19) . . ?
C12 C13 C14 117.12(19) . . ?
C12 C13 C8 121.26(18) . . ?
C14 C13 C8 121.61(17) . . ?
C15 C14 C13 122.5(2) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
O2 C16 C17 125.1(2) . . ?
O2 C16 C15 115.7(2) . . ?
C17 C16 C15 119.1(2) . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 125.64(19) . . ?
O3 C19 C5 124.57(18) . . ?
O4 C19 C5 109.74(16) . . ?
O4 C20 C23 102.49(17) . . ?
O4 C20 C21 109.83(19) . . ?
C23 C20 C21 110.7(2) . . ?
O4 C20 C22 109.06(19) . . ?
C23 C20 C22 111.0(2) . . ?
C21 C20 C22 113.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 -173.8(2) . . . . ?
C5 C1 C2 C3 4.9(3) . . . . ?
C1 C2 C3 C4 -27.9(3) . . . . ?
C2 C3 C4 C9 166.6(2) . . . . ?
C2 C3 C4 C5 40.2(2) . . . . ?
O1 C1 C5 C19 -38.4(3) . . . . ?
C2 C1 C5 C19 143.0(2) . . . . ?
O1 C1 C5 C4 -161.6(2) . . . . ?
C2 C1 C5 C4 19.8(2) . . . . ?
O1 C1 C5 C6 82.1(3) . . . . ?
C2 C1 C5 C6 -96.6(2) . . . . ?
C9 C4 C5 C19 76.5(2) . . . . ?
C3 C4 C5 C19 -155.59(17) . . . . ?
C9 C4 C5 C1 -164.41(16) . . . . ?
C3 C4 C5 C1 -36.49(19) . . . . ?
C9 C4 C5 C6 -51.3(2) . . . . ?
C3 C4 C5 C6 76.6(2) . . . . ?
C19 C5 C6 C7 -91.0(2) . . . . ?
C1 C5 C6 C7 149.80(19) . . . . ?
C4 C5 C6 C7 39.0(2) . . . . ?
C5 C6 C7 C8 -14.1(3) . . . . ?
C6 C7 C8 C13 179.67(18) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 -136.7(2) . . . . ?
C13 C8 C9 C10 42.5(2) . . . . ?
C7 C8 C9 C4 -10.4(3) . . . . ?
C13 C8 C9 C4 168.77(16) . . . . ?
C3 C4 C9 C8 -83.2(2) . . . . ?
C5 C4 C9 C8 37.2(2) . . . . ?
C3 C4 C9 C10 41.8(3) . . . . ?
C5 C4 C9 C10 162.24(17) . . . . ?
C8 C9 C10 C11 -61.0(2) . . . . ?
C4 C9 C10 C11 171.31(18) . . . . ?
C9 C10 C11 C12 50.1(3) . . . . ?
C10 C11 C12 C17 159.5(2) . . . . ?
C10 C11 C12 C13 -20.4(3) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -179.4(2) . . . . ?
C17 C12 C13 C8 -178.19(19) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C7 C8 C13 C12 165.65(19) . . . . ?
C9 C8 C13 C12 -13.5(3) . . . . ?
C7 C8 C13 C14 -13.2(3) . . . . ?
C9 C8 C13 C14 167.62(17) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C8 C13 C14 C15 177.81(19) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C18 O2 C16 C17 6.8(4) . . . . ?
C18 O2 C16 C15 -173.8(3) . . . . ?
C14 C15 C16 O2 -178.0(2) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
O2 C16 C17 C12 177.5(2) . . . . ?
C15 C16 C17 C12 -1.8(3) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
C11 C12 C17 C16 -179.2(2) . . . . ?
C20 O4 C19 O3 -8.4(3) . . . . ?
C20 O4 C19 C5 169.17(16) . . . . ?
C1 C5 C19 O3 119.9(2) . . . . ?
C4 C5 C19 O3 -124.8(2) . . . . ?
C6 C5 C19 O3 2.7(3) . . . . ?
C1 C5 C19 O4 -57.7(2) . . . . ?
C4 C5 C19 O4 57.6(2) . . . . ?
C6 C5 C19 O4 -174.98(16) . . . . ?
C19 O4 C20 C23 -175.06(19) . . . . ?
C19 O4 C20 C21 67.2(3) . . . . ?
C19 O4 C20 C22 -57.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A O3 0.96 2.48 3.033(3) 116.6 .
C22 H22C O3 0.96 2.42 2.980(3) 116.6 .

_refine_diff_density_max         0.132
_refine_diff_density_min         -0.086
_refine_diff_density_rms         0.022

_shelxl_version_number           2013-4



