# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_S_a
_database_code_depnum_ccdc_archive 'CCDC 2386519'
loop_
_audit_author_name
_audit_author_address
QQW
;Changzhou Vocational Institute of Engineering
China
;
_audit_update_record             
;
2025-09-22 deposited with the CCDC.	2025-11-11 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            'C31 H31 N O4'
_chemical_formula_weight         481.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   9.3834(5)
_cell_length_b                   16.1469(9)
_cell_length_c                   17.4024(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2636.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8690
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      53.84

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\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            14428
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.742
_diffrn_reflns_theta_max         53.865
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             4538
_reflns_number_gt                4155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.886

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0500P)²+0.2035P] 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_abs_structure_details 
;
 Flack x determined using 1759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4538
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
O3 O 0.2403(2) 0.62763(11) 0.35195(10) 0.0416(4) Uani 1 1 d . . . . .
O2 O 0.40192(17) 0.62050(11) 0.44854(10) 0.0389(4) Uani 1 1 d . . . . .
O4 O 0.57278(19) 0.33932(13) 0.64375(11) 0.0480(5) Uani 1 1 d . . . . .
H4A H 0.543461 0.329526 0.688447 0.072 Uiso 1 1 calc R U . . .
O1 O 0.0942(2) 0.62793(12) 0.61414(11) 0.0502(5) Uani 1 1 d . . . . .
N1 N -0.0977(2) 0.66187(16) 0.44756(15) 0.0539(6) Uani 1 1 d . . . . .
C10 C 0.0110(3) 0.63603(14) 0.46328(16) 0.0377(6) Uani 1 1 d . . . . .
C18 C 0.3376(2) 0.39911(14) 0.63688(13) 0.0329(5) Uani 1 1 d . . . . .
C19 C 0.2642(2) 0.45896(13) 0.51454(13) 0.0305(5) Uani 1 1 d . . . . .
C12 C 0.1964(2) 0.54846(15) 0.33174(13) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.1025(3) 0.41436(17) 0.35530(16) 0.0444(6) Uani 1 1 d . . . . .
H13 H 0.071124 0.372636 0.389869 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3926(2) 0.43435(14) 0.48254(14) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.410377 0.446502 0.429992 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1509(2) 0.48973(15) 0.38447(14) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.1505(2) 0.50614(14) 0.46985(13) 0.0315(5) Uani 1 1 d . . . . .
H11 H 0.056363 0.486277 0.489522 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2374(2) 0.43934(14) 0.59073(13) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.147816 0.453772 0.612315 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4663(3) 0.37791(14) 0.60212(13) 0.0335(5) Uani 1 1 d . . . . .
C23 C 0.4963(2) 0.39263(15) 0.52426(14) 0.0345(5) Uani 1 1 d . . . . .
C15 C 0.1940(3) 0.53335(18) 0.25315(14) 0.0430(6) Uani 1 1 d . . . . .
H15 H 0.226134 0.574466 0.218149 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3053(3) 0.38092(17) 0.72223(15) 0.0424(6) Uani 1 1 d . . . . .
C8 C 0.1531(2) 0.60274(14) 0.48251(13) 0.0317(5) Uani 1 1 d . . . . .
C9 C 0.2615(3) 0.64524(15) 0.42922(14) 0.0345(5) Uani 1 1 d . . . . .
H9 H 0.253778 0.706500 0.436573 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4395(3) 0.63637(14) 0.52331(15) 0.0392(6) Uani 1 1 d . . . . .
C2 C 0.3390(3) 0.64065(15) 0.58181(15) 0.0393(6) Uani 1 1 d . . . . .
C7 C 0.1884(3) 0.62532(14) 0.56651(14) 0.0371(6) Uani 1 1 d . . . . .
C16 C 0.0991(3) 0.39906(19) 0.27717(17) 0.0521(7) Uani 1 1 d . . . . .
H16 H 0.065129 0.347397 0.258572 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1450(3) 0.45849(19) 0.22641(16) 0.0478(7) Uani 1 1 d . . . . .
H17 H 0.142728 0.447854 0.172730 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5842(3) 0.64690(18) 0.5383(2) 0.0520(7) Uani 1 1 d . . . . .
H3 H 0.652217 0.643407 0.497981 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6365(3) 0.36336(17) 0.48692(16) 0.0435(6) Uani 1 1 d . . . . .
C4 C 0.3868(4) 0.65625(18) 0.65725(18) 0.0557(8) Uani 1 1 d . . . . .
H4 H 0.319981 0.659310 0.698169 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5281(4) 0.66696(19) 0.6717(2) 0.0682(10) Uani 1 1 d . . . . .
H5 H 0.559590 0.677588 0.722634 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4058(4) 0.4307(2) 0.77396(18) 0.0671(9) Uani 1 1 d . . . . .
H29A H 0.504745 0.415907 0.762274 0.101 Uiso 0.5 1 calc R U P . .
H29B H 0.391597 0.490016 0.764775 0.101 Uiso 0.5 1 calc R U P . .
H29C H 0.385366 0.418054 0.827919 0.101 Uiso 0.5 1 calc R U P . .
H29D H 0.349726 0.466745 0.807705 0.101 Uiso 0.5 1 calc R U P . .
H29E H 0.462875 0.392636 0.805204 0.101 Uiso 0.5 1 calc R U P . .
H29F H 0.469106 0.464597 0.742059 0.101 Uiso 0.5 1 calc R U P . .
C6 C 0.6263(4) 0.66238(19) 0.6122(3) 0.0658(10) Uani 1 1 d . . . . .
H6 H 0.724629 0.670151 0.622955 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6528(4) 0.26953(19) 0.4965(2) 0.0630(9) Uani 1 1 d . . . . .
H25A H 0.567673 0.241723 0.476448 0.094 Uiso 1 1 calc R U . . .
H25B H 0.664248 0.256196 0.551046 0.094 Uiso 1 1 calc R U . . .
H25C H 0.736802 0.250645 0.467981 0.094 Uiso 1 1 calc R U . . .
C30 C 0.3186(4) 0.2881(2) 0.74027(19) 0.0661(9) Uani 1 1 d . . . . .
H30A H 0.415257 0.269266 0.728006 0.099 Uiso 0.5 1 calc R U P . .
H30B H 0.299483 0.278780 0.794953 0.099 Uiso 0.5 1 calc R U P . .
H30C H 0.249579 0.257042 0.709361 0.099 Uiso 0.5 1 calc R U P . .
H30D H 0.227623 0.267459 0.760207 0.099 Uiso 0.5 1 calc R U P . .
H30E H 0.343396 0.257945 0.693261 0.099 Uiso 0.5 1 calc R U P . .
H30F H 0.393300 0.279683 0.778852 0.099 Uiso 0.5 1 calc R U P . .
C26 C 0.7646(3) 0.4065(2) 0.5242(2) 0.0689(9) Uani 1 1 d . . . . .
H26A H 0.852235 0.389641 0.497800 0.103 Uiso 1 1 calc R U . . .
H26B H 0.770416 0.390815 0.578480 0.103 Uiso 1 1 calc R U . . .
H26C H 0.753186 0.466682 0.520040 0.103 Uiso 1 1 calc R U . . .
C27 C 0.6384(5) 0.3819(3) 0.4017(2) 0.0929(15) Uani 1 1 d . . . . .
H27A H 0.556732 0.355044 0.376980 0.139 Uiso 1 1 calc R U . . .
H27B H 0.726947 0.360782 0.379176 0.139 Uiso 1 1 calc R U . . .
H27C H 0.632760 0.441901 0.393755 0.139 Uiso 1 1 calc R U . . .
C31 C 0.1541(4) 0.4059(3) 0.74240(19) 0.0843(13) Uani 1 1 d . . . . .
H31A H 0.087147 0.376339 0.709011 0.126 Uiso 1 1 calc R U . . .
H31B H 0.142819 0.465715 0.735059 0.126 Uiso 1 1 calc R U . . .
H31C H 0.134688 0.391790 0.796155 0.126 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
O3 C12 1.388(3) . ?
O3 C9 1.389(3) . ?
O2 C1 1.372(3) . ?
O2 C9 1.417(3) . ?
O4 C22 1.383(3) . ?
O4 H4A 0.8400 . ?
O1 C7 1.212(3) . ?
N1 C10 1.136(3) . ?
C10 C8 1.476(3) . ?
C18 C22 1.393(3) . ?
C18 C21 1.396(3) . ?
C18 C28 1.544(3) . ?
C19 C21 1.386(3) . ?
C19 C20 1.386(3) . ?
C19 C11 1.524(3) . ?
C12 C14 1.387(3) . ?
C12 C15 1.389(3) . ?
C13 C16 1.382(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C20 C23 1.388(3) . ?
C20 H20 0.9500 . ?
C14 C11 1.509(3) . ?
C11 C8 1.576(3) . ?
C11 H11 1.0000 . ?
C21 H21 0.9500 . ?
C22 C23 1.404(3) . ?
C23 C24 1.541(3) . ?
C15 C17 1.375(4) . ?
C15 H15 0.9500 . ?
C28 C31 1.516(4) . ?
C28 C29 1.532(4) . ?
C28 C30 1.536(4) . ?
C8 C9 1.538(3) . ?
C8 C7 1.543(3) . ?
C9 H9 1.0000 . ?
C1 C2 1.389(4) . ?
C1 C3 1.392(4) . ?
C2 C4 1.410(4) . ?
C2 C7 1.460(4) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C3 C6 1.369(5) . ?
C3 H3 0.9500 . ?
C24 C27 1.513(5) . ?
C24 C25 1.532(4) . ?
C24 C26 1.534(4) . ?
C4 C5 1.360(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C6 H6 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C12 O3 C9 118.45(18) . . ?
C1 O2 C9 114.28(19) . . ?
C22 O4 H4A 109.5 . . ?
N1 C10 C8 179.1(3) . . ?
C22 C18 C21 116.6(2) . . ?
C22 C18 C28 122.7(2) . . ?
C21 C18 C28 120.6(2) . . ?
C21 C19 C20 118.5(2) . . ?
C21 C19 C11 118.39(19) . . ?
C20 C19 C11 123.2(2) . . ?
C14 C12 O3 123.6(2) . . ?
C14 C12 C15 121.8(2) . . ?
O3 C12 C15 114.6(2) . . ?
C16 C13 C14 121.4(3) . . ?
C16 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C19 C20 C23 122.6(2) . . ?
C19 C20 H20 118.7 . . ?
C23 C20 H20 118.7 . . ?
C12 C14 C13 117.1(2) . . ?
C12 C14 C11 122.2(2) . . ?
C13 C14 C11 120.7(2) . . ?
C14 C11 C19 114.37(18) . . ?
C14 C11 C8 108.15(18) . . ?
C19 C11 C8 114.37(18) . . ?
C14 C11 H11 106.5 . . ?
C19 C11 H11 106.5 . . ?
C8 C11 H11 106.5 . . ?
C19 C21 C18 122.3(2) . . ?
C19 C21 H21 118.8 . . ?
C18 C21 H21 118.8 . . ?
O4 C22 C18 120.6(2) . . ?
O4 C22 C23 115.9(2) . . ?
C18 C22 C23 123.5(2) . . ?
C20 C23 C22 116.5(2) . . ?
C20 C23 C24 121.8(2) . . ?
C22 C23 C24 121.7(2) . . ?
C17 C15 C12 119.5(3) . . ?
C17 C15 H15 120.2 . . ?
C12 C15 H15 120.2 . . ?
C31 C28 C29 107.5(3) . . ?
C31 C28 C30 106.7(3) . . ?
C29 C28 C30 110.0(3) . . ?
C31 C28 C18 110.8(2) . . ?
C29 C28 C18 110.2(2) . . ?
C30 C28 C18 111.5(2) . . ?
C10 C8 C9 107.35(19) . . ?
C10 C8 C7 108.8(2) . . ?
C9 C8 C7 108.88(19) . . ?
C10 C8 C11 108.37(19) . . ?
C9 C8 C11 111.56(19) . . ?
C7 C8 C11 111.70(18) . . ?
O3 C9 O2 107.77(19) . . ?
O3 C9 C8 113.4(2) . . ?
O2 C9 C8 110.26(19) . . ?
O3 C9 H9 108.4 . . ?
O2 C9 H9 108.4 . . ?
C8 C9 H9 108.4 . . ?
O2 C1 C2 122.0(2) . . ?
O2 C1 C3 116.8(2) . . ?
C2 C1 C3 121.2(3) . . ?
C1 C2 C4 118.4(3) . . ?
C1 C2 C7 121.0(2) . . ?
C4 C2 C7 120.5(3) . . ?
O1 C7 C2 125.1(2) . . ?
O1 C7 C8 120.0(2) . . ?
C2 C7 C8 114.9(2) . . ?
C17 C16 C13 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C13 C16 H16 120.0 . . ?
C16 C17 C15 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
C6 C3 C1 118.7(3) . . ?
C6 C3 H3 120.7 . . ?
C1 C3 H3 120.7 . . ?
C27 C24 C25 107.5(3) . . ?
C27 C24 C26 108.4(3) . . ?
C25 C24 C26 109.0(2) . . ?
C27 C24 C23 111.3(2) . . ?
C25 C24 C23 110.0(2) . . ?
C26 C24 C23 110.6(2) . . ?
C5 C4 C2 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C3 C6 C5 121.3(3) . . ?
C3 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.140
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.029

