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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HHD2-2_a
_database_code_depnum_ccdc_archive 'CCDC 2054846'
loop_
_audit_author_name
_audit_author_address
'hongdong hao'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 O6'
_chemical_formula_weight         520.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3950(8)
_cell_length_b                   11.4001(8)
_cell_length_c                   12.5959(10)
_cell_angle_alpha                96.504(2)
_cell_angle_beta                 103.662(2)
_cell_angle_gamma                110.075(2)
_cell_volume                     1331.06(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7594
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45420
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         26.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5517
_reflns_number_gt                2537
_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       'Bruker APEX2 (Bruker, 2012)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2012)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0420P)²+0.6419P] 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         5517
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
C1 C 0.9127(3) 0.1720(3) 0.9757(3) 0.0476(9) Uani 1 1 d . . . . .
H1 H 0.898117 0.091584 0.937496 0.057 Uiso 1 1 calc R U . . .
C2 C 1.0468(4) 0.2507(4) 1.0443(3) 0.0552(10) Uani 1 1 d . . . . .
H2 H 1.123081 0.224305 1.051213 0.066 Uiso 1 1 calc R U . . .
C3 C 1.0679(3) 0.3689(4) 1.1027(3) 0.0558(10) Uani 1 1 d . . . . .
H3 H 1.158018 0.420977 1.150704 0.067 Uiso 1 1 calc R U . . .
C4 C 0.9567(3) 0.4103(3) 1.0906(3) 0.0466(9) Uani 1 1 d . . . . .
H4 H 0.971748 0.490272 1.130012 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8217(3) 0.3324(3) 1.0194(2) 0.0358(8) Uani 1 1 d . . . . .
C6 C 0.7993(3) 0.2120(3) 0.9633(2) 0.0353(8) Uani 1 1 d . . . . .
C7 C 0.6552(3) 0.1260(3) 0.8916(2) 0.0395(8) Uani 1 1 d . . . . .
C8 C 0.5430(3) 0.1811(3) 0.8708(2) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.5668(3) 0.3005(3) 0.9182(2) 0.0317(7) Uani 1 1 d . . . . .
C10 C 0.7048(3) 0.3806(3) 1.0002(2) 0.0357(8) Uani 1 1 d . . . . .
C11 C 0.4572(3) 0.3550(2) 0.8830(2) 0.0323(7) Uani 1 1 d . . . . .
H11 H 0.457970 0.415716 0.945035 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3049(3) 0.2565(3) 0.8222(2) 0.0351(7) Uani 1 1 d . . . . .
H12 H 0.233490 0.267455 0.856727 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2839(3) 0.1173(3) 0.7903(2) 0.0356(8) Uani 1 1 d . . . . .
C14 C 0.2167(3) 0.0356(3) 0.8647(3) 0.0593(10) Uani 1 1 d . . . . .
H14A H 0.202249 -0.051688 0.838412 0.089 Uiso 1 1 calc R U . . .
H14B H 0.126125 0.041196 0.862744 0.089 Uiso 1 1 calc R U . . .
H14C H 0.279077 0.065486 0.940018 0.089 Uiso 1 1 calc R U . . .
C15 C 0.2052(3) 0.0819(3) 0.6669(2) 0.0441(8) Uani 1 1 d . . . . .
H15A H 0.105104 0.068955 0.654174 0.053 Uiso 1 1 calc R U . . .
H15B H 0.211420 0.004963 0.631017 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2844(3) 0.1985(3) 0.6233(2) 0.0411(8) Uani 1 1 d . . . . .
H16 H 0.380452 0.198844 0.630506 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3039(3) 0.3122(3) 0.7151(2) 0.0343(7) Uani 1 1 d . . . . .
C18 C 0.4603(3) 0.4121(3) 0.7763(2) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.4831(3) 0.5531(3) 0.7972(3) 0.0407(8) Uani 1 1 d . . . . .
C20 C 0.3683(3) 0.5922(3) 0.7433(2) 0.0362(8) Uani 1 1 d . . . . .
C21 C 0.2292(3) 0.5039(3) 0.6890(2) 0.0361(8) Uani 1 1 d . . . . .
C22 C 0.1887(3) 0.3653(3) 0.6846(3) 0.0423(8) Uani 1 1 d . . . . .
C23 C 0.3991(4) 0.7219(3) 0.7490(3) 0.0514(9) Uani 1 1 d . . . . .
H23 H 0.491033 0.781048 0.786804 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2957(4) 0.7632(3) 0.6996(3) 0.0679(11) Uani 1 1 d . . . . .
H24 H 0.318066 0.849902 0.702099 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1585(4) 0.6767(4) 0.6463(3) 0.0670(11) Uani 1 1 d . . . . .
H25 H 0.088294 0.705129 0.612662 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1248(3) 0.5484(3) 0.6425(3) 0.0512(9) Uani 1 1 d . . . . .
H26 H 0.030989 0.490774 0.608378 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5789(3) 0.4392(3) 0.6338(3) 0.0529(9) Uani 1 1 d . . . . .
H27A H 0.616879 0.531891 0.648616 0.064 Uiso 1 1 calc R U . . .
H27B H 0.484465 0.407442 0.579969 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6743(4) 0.3913(4) 0.5886(3) 0.0707(11) Uani 1 1 d . . . . .
H28 H 0.691514 0.414707 0.523309 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7365(4) 0.3192(4) 0.6318(4) 0.0931(15) Uani 1 1 d . . . . .
H29A H 0.722342 0.293508 0.696989 0.112 Uiso 1 1 calc R U . . .
H29B H 0.795209 0.293371 0.597450 0.112 Uiso 1 1 calc R U . . .
C30 C 0.2232(4) 0.1992(3) 0.5040(3) 0.0581(10) Uani 1 1 d . . . . .
H30 H 0.160304 0.240971 0.489245 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2495(4) 0.1460(4) 0.4168(3) 0.0627(10) Uani 1 1 d . . . . .
C32 C 0.3474(5) 0.0751(5) 0.4264(4) 0.1142(17) Uani 1 1 d . . . . .
H32A H 0.395754 0.084892 0.503796 0.171 Uiso 1 1 calc R U . . .
H32B H 0.416784 0.108739 0.387772 0.171 Uiso 1 1 calc R U . . .
H32C H 0.292531 -0.013905 0.393660 0.171 Uiso 1 1 calc R U . . .
C33 C 0.1788(4) 0.1517(4) 0.3009(3) 0.1005(15) Uani 1 1 d . . . . .
H33A H 0.117839 0.198318 0.303371 0.151 Uiso 1 1 calc R U . . .
H33B H 0.122517 0.066557 0.257659 0.151 Uiso 1 1 calc R U . . .
H33C H 0.250628 0.194023 0.267004 0.151 Uiso 1 1 calc R U . . .
O1 O 0.6283(2) 0.0162(2) 0.8486(2) 0.0686(8) Uani 1 1 d . . . . .
O2 O 0.7222(2) 0.4861(2) 1.05023(17) 0.0484(6) Uani 1 1 d . . . . .
O3 O 0.4193(2) 0.09953(17) 0.79532(16) 0.0408(5) Uani 1 1 d . . . . .
O4 O 0.5695(2) 0.39638(18) 0.73465(16) 0.0410(5) Uani 1 1 d . . . . .
O5 O 0.5981(2) 0.6306(2) 0.8571(2) 0.0662(7) Uani 1 1 d . . . . .
O6 O 0.0638(2) 0.2941(2) 0.6564(2) 0.0739(8) Uani 1 1 d . . . . .


_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
C1 C2 1.375(4) . ?
C1 C6 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 C10 1.479(4) . ?
C6 C7 1.474(4) . ?
C7 O1 1.214(3) . ?
C7 C8 1.490(4) . ?
C8 C9 1.336(4) . ?
C8 O3 1.349(3) . ?
C9 C10 1.465(4) . ?
C9 C11 1.480(4) . ?
C10 O2 1.226(3) . ?
C11 C12 1.538(4) . ?
C11 C18 1.560(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.517(4) . ?
C12 C17 1.554(4) . ?
C12 H12 0.9800 . ?
C13 O3 1.478(3) . ?
C13 C15 1.510(4) . ?
C13 C14 1.514(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.540(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C30 1.489(4) . ?
C16 C17 1.558(4) . ?
C16 H16 0.9800 . ?
C17 C22 1.510(4) . ?
C17 C18 1.572(4) . ?
C18 O4 1.413(3) . ?
C18 C19 1.524(4) . ?
C19 O5 1.215(3) . ?
C19 C20 1.461(4) . ?
C20 C23 1.390(4) . ?
C20 C21 1.397(4) . ?
C21 C26 1.386(4) . ?
C21 C22 1.480(4) . ?
C22 O6 1.210(3) . ?
C23 C24 1.364(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.424(3) . ?
C27 C28 1.475(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.299(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9300 . ?
C29 H29B 0.9300 . ?
C30 C31 1.324(5) . ?
C30 H30 0.9300 . ?
C31 C33 1.491(5) . ?
C31 C32 1.494(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C10 120.4(3) . . ?
C4 C5 C10 119.9(3) . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 C7 120.0(3) . . ?
C5 C6 C7 120.3(3) . . ?
O1 C7 C6 122.4(3) . . ?
O1 C7 C8 120.7(3) . . ?
C6 C7 C8 116.9(3) . . ?
C9 C8 O3 124.6(3) . . ?
C9 C8 C7 122.8(3) . . ?
O3 C8 C7 112.5(2) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 C11 120.1(3) . . ?
C10 C9 C11 119.6(3) . . ?
O2 C10 C9 120.0(3) . . ?
O2 C10 C5 121.3(3) . . ?
C9 C10 C5 118.8(3) . . ?
C9 C11 C12 115.2(2) . . ?
C9 C11 C18 115.1(2) . . ?
C12 C11 C18 89.9(2) . . ?
C9 C11 H11 111.7 . . ?
C12 C11 H11 111.7 . . ?
C18 C11 H11 111.7 . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 C17 107.4(2) . . ?
C11 C12 C17 91.3(2) . . ?
C13 C12 H12 112.5 . . ?
C11 C12 H12 112.5 . . ?
C17 C12 H12 112.5 . . ?
O3 C13 C15 103.8(2) . . ?
O3 C13 C14 105.7(2) . . ?
C15 C13 C14 117.8(2) . . ?
O3 C13 C12 113.1(2) . . ?
C15 C13 C12 102.9(2) . . ?
C14 C13 C12 113.4(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 103.3(2) . . ?
C13 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C13 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C30 C16 C15 116.8(3) . . ?
C30 C16 C17 118.6(3) . . ?
C15 C16 C17 102.1(2) . . ?
C30 C16 H16 106.1 . . ?
C15 C16 H16 106.1 . . ?
C17 C16 H16 106.1 . . ?
C22 C17 C12 113.0(2) . . ?
C22 C17 C16 112.8(2) . . ?
C12 C17 C16 104.3(2) . . ?
C22 C17 C18 116.5(2) . . ?
C12 C17 C18 88.9(2) . . ?
C16 C17 C18 118.0(2) . . ?
O4 C18 C19 109.2(2) . . ?
O4 C18 C11 109.9(2) . . ?
C19 C18 C11 113.0(2) . . ?
O4 C18 C17 115.9(2) . . ?
C19 C18 C17 117.6(2) . . ?
C11 C18 C17 89.8(2) . . ?
O5 C19 C20 121.6(3) . . ?
O5 C19 C18 118.8(3) . . ?
C20 C19 C18 119.6(3) . . ?
C23 C20 C21 119.5(3) . . ?
C23 C20 C19 118.4(3) . . ?
C21 C20 C19 122.0(3) . . ?
C26 C21 C20 118.8(3) . . ?
C26 C21 C22 119.2(3) . . ?
C20 C21 C22 121.9(3) . . ?
O6 C22 C21 120.4(3) . . ?
O6 C22 C17 119.8(3) . . ?
C21 C22 C17 119.9(3) . . ?
C24 C23 C20 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C20 C23 H23 119.7 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O4 C27 C28 108.6(3) . . ?
O4 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O4 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C27 125.8(4) . . ?
C29 C28 H28 117.1 . . ?
C27 C28 H28 117.1 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
C31 C30 C16 126.3(3) . . ?
C31 C30 H30 116.8 . . ?
C16 C30 H30 116.8 . . ?
C30 C31 C33 120.9(4) . . ?
C30 C31 C32 123.4(4) . . ?
C33 C31 C32 115.7(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 O3 C13 120.1(2) . . ?
C18 O4 C27 115.4(2) . . ?

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
C6 C1 C2 C3 1.3(5) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C3 C4 C5 C10 -175.7(3) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C10 C5 C6 C1 175.2(3) . . . . ?
C4 C5 C6 C7 177.1(3) . . . . ?
C10 C5 C6 C7 -5.5(4) . . . . ?
C1 C6 C7 O1 5.7(5) . . . . ?
C5 C6 C7 O1 -173.6(3) . . . . ?
C1 C6 C7 C8 -172.5(3) . . . . ?
C5 C6 C7 C8 8.2(4) . . . . ?
O1 C7 C8 C9 178.5(3) . . . . ?
C6 C7 C8 C9 -3.3(4) . . . . ?
O1 C7 C8 O3 -4.7(4) . . . . ?
C6 C7 C8 O3 173.6(2) . . . . ?
O3 C8 C9 C10 179.3(2) . . . . ?
C7 C8 C9 C10 -4.3(4) . . . . ?
O3 C8 C9 C11 -4.4(4) . . . . ?
C7 C8 C9 C11 172.1(3) . . . . ?
C8 C9 C10 O2 -174.1(3) . . . . ?
C11 C9 C10 O2 9.6(4) . . . . ?
C8 C9 C10 C5 7.1(4) . . . . ?
C11 C9 C10 C5 -169.3(3) . . . . ?
C6 C5 C10 O2 179.1(3) . . . . ?
C4 C5 C10 O2 -3.6(4) . . . . ?
C6 C5 C10 C9 -2.1(4) . . . . ?
C4 C5 C10 C9 175.3(3) . . . . ?
C8 C9 C11 C12 19.2(4) . . . . ?
C10 C9 C11 C12 -164.5(2) . . . . ?
C8 C9 C11 C18 -83.5(3) . . . . ?
C10 C9 C11 C18 92.9(3) . . . . ?
C9 C11 C12 C13 -7.9(4) . . . . ?
C18 C11 C12 C13 110.0(3) . . . . ?
C9 C11 C12 C17 -118.6(2) . . . . ?
C18 C11 C12 C17 -0.6(2) . . . . ?
C11 C12 C13 O3 -15.5(4) . . . . ?
C17 C12 C13 O3 85.9(3) . . . . ?
C11 C12 C13 C15 -126.9(3) . . . . ?
C17 C12 C13 C15 -25.5(3) . . . . ?
C11 C12 C13 C14 104.8(3) . . . . ?
C17 C12 C13 C14 -153.8(2) . . . . ?
O3 C13 C15 C16 -75.4(3) . . . . ?
C14 C13 C15 C16 168.2(3) . . . . ?
C12 C13 C15 C16 42.7(3) . . . . ?
C13 C15 C16 C30 -174.3(3) . . . . ?
C13 C15 C16 C17 -43.2(3) . . . . ?
C13 C12 C17 C22 121.7(3) . . . . ?
C11 C12 C17 C22 -117.9(3) . . . . ?
C13 C12 C17 C16 -1.1(3) . . . . ?
C11 C12 C17 C16 119.3(2) . . . . ?
C13 C12 C17 C18 -119.8(2) . . . . ?
C11 C12 C17 C18 0.6(2) . . . . ?
C30 C16 C17 C22 33.7(4) . . . . ?
C15 C16 C17 C22 -96.3(3) . . . . ?
C30 C16 C17 C12 156.6(3) . . . . ?
C15 C16 C17 C12 26.6(3) . . . . ?
C30 C16 C17 C18 -106.9(3) . . . . ?
C15 C16 C17 C18 123.1(3) . . . . ?
C9 C11 C18 O4 1.0(3) . . . . ?
C12 C11 C18 O4 -117.0(2) . . . . ?
C9 C11 C18 C19 -121.2(3) . . . . ?
C12 C11 C18 C19 120.8(2) . . . . ?
C9 C11 C18 C17 118.6(2) . . . . ?
C12 C11 C18 C17 0.6(2) . . . . ?
C22 C17 C18 O4 -133.2(3) . . . . ?
C12 C17 C18 O4 111.5(2) . . . . ?
C16 C17 C18 O4 5.9(4) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
C12 C17 C18 C19 -116.7(3) . . . . ?
C16 C17 C18 C19 137.7(3) . . . . ?
C22 C17 C18 C11 114.7(3) . . . . ?
C12 C17 C18 C11 -0.6(2) . . . . ?
C16 C17 C18 C11 -106.2(3) . . . . ?
O4 C18 C19 O5 -54.9(4) . . . . ?
C11 C18 C19 O5 67.7(4) . . . . ?
C17 C18 C19 O5 170.3(3) . . . . ?
O4 C18 C19 C20 123.8(3) . . . . ?
C11 C18 C19 C20 -113.6(3) . . . . ?
C17 C18 C19 C20 -11.0(4) . . . . ?
O5 C19 C20 C23 8.8(5) . . . . ?
C18 C19 C20 C23 -169.9(3) . . . . ?
O5 C19 C20 C21 -169.7(3) . . . . ?
C18 C19 C20 C21 11.6(4) . . . . ?
C23 C20 C21 C26 -0.3(4) . . . . ?
C19 C20 C21 C26 178.2(3) . . . . ?
C23 C20 C21 C22 -177.3(3) . . . . ?
C19 C20 C21 C22 1.2(4) . . . . ?
C26 C21 C22 O6 -11.1(5) . . . . ?
C20 C21 C22 O6 165.9(3) . . . . ?
C26 C21 C22 C17 168.7(3) . . . . ?
C20 C21 C22 C17 -14.3(4) . . . . ?
C12 C17 C22 O6 -65.7(4) . . . . ?
C16 C17 C22 O6 52.2(4) . . . . ?
C18 C17 C22 O6 -166.6(3) . . . . ?
C12 C17 C22 C21 114.6(3) . . . . ?
C16 C17 C22 C21 -127.5(3) . . . . ?
C18 C17 C22 C21 13.7(4) . . . . ?
C21 C20 C23 C24 -1.7(5) . . . . ?
C19 C20 C23 C24 179.8(3) . . . . ?
C20 C23 C24 C25 1.8(5) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C21 -2.1(5) . . . . ?
C20 C21 C26 C25 2.2(5) . . . . ?
C22 C21 C26 C25 179.3(3) . . . . ?
O4 C27 C28 C29 1.7(5) . . . . ?
C15 C16 C30 C31 -86.1(4) . . . . ?
C17 C16 C30 C31 151.0(3) . . . . ?
C16 C30 C31 C33 178.9(3) . . . . ?
C16 C30 C31 C32 0.2(6) . . . . ?
C9 C8 O3 C13 -23.2(4) . . . . ?
C7 C8 O3 C13 160.1(2) . . . . ?
C15 C13 O3 C8 142.5(2) . . . . ?
C14 C13 O3 C8 -92.9(3) . . . . ?
C12 C13 O3 C8 31.7(3) . . . . ?
C19 C18 O4 C27 -58.5(3) . . . . ?
C11 C18 O4 C27 177.1(2) . . . . ?
C17 C18 O4 C27 77.2(3) . . . . ?
C28 C27 O4 C18 -167.7(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
_geom_hbond_publ_flag
C11 H11 O2 0.98 2.50 3.191(3) 127.5 2_667 yes

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042



