# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20191226hct1611
_database_code_depnum_ccdc_archive 'CCDC 2032670'
loop_
_audit_author_name
_audit_author_address
'Chun-Ting He'
;Fudan University
China
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         461.53

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.3306(6)
_cell_length_b                   9.6662(6)
_cell_length_c                   21.3703(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.206(2)
_cell_angle_gamma                90
_cell_volume                     2546.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6474
_cell_measurement_theta_min      2.3126
_cell_measurement_theta_max      25.6563
_cell_measurement_temperature    300.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976

_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      300.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            19036
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             4831
_reflns_number_gt                3472
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1138
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         4831
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.4169P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.35313(9) 0.00980(12) 0.46596(6) 0.0635(3) Uani d . . . 1 . .
O O2 0.72601(9) 0.32279(11) 0.33660(5) 0.0572(3) Uani d . . . 1 . .
O O3 0.57981(10) 0.75366(13) 0.34904(8) 0.0892(5) Uani d . . . 1 . .
N N1 0.79639(10) 0.42658(13) 0.30671(6) 0.0511(3) Uani d . . . 1 . .
C C1 0.21721(19) -0.0749(3) 0.53138(12) 0.0993(8) Uani d . . . 1 . .
H H10 0.169655 -0.092311 0.49612 0.149 Uiso calc U . R 1 . .
H H1 0.174917 -0.056188 0.567634 0.149 Uiso calc U . R 1 . .
H H11 0.262046 -0.154502 0.539068 0.149 Uiso calc U . R 1 . .
C C2 0.28746(15) 0.0476(2) 0.51785(9) 0.0685(5) Uani d . . . 1 . .
H H12 0.243127 0.127529 0.507347 0.082 Uiso calc U . R 1 . .
H H13 0.332818 0.070045 0.554072 0.082 Uiso calc U . R 1 . .
C C3 0.41783(12) 0.10792(17) 0.44085(8) 0.0500(4) Uani d . . . 1 . .
C C4 0.42906(13) 0.24175(17) 0.46320(8) 0.0547(4) Uani d . . . 1 . .
H H14 0.390819 0.270402 0.49794 0.066 Uiso calc U . R 1 . .
C C5 0.49741(13) 0.33203(17) 0.43348(8) 0.0540(4) Uani d . . . 1 . .
H H15 0.504904 0.421736 0.448699 0.065 Uiso calc U . R 1 . .
C C6 0.55528(12) 0.29275(16) 0.38153(7) 0.0483(4) Uani d . . . 1 . .
C C7 0.63193(12) 0.38721(16) 0.35260(7) 0.0485(4) Uani d . . . 1 . .
C C8 0.78396(14) 0.40202(19) 0.23901(8) 0.0600(4) Uani d . . . 1 . .
H H6 0.709747 0.42004 0.225411 0.072 Uiso calc U . R 1 . .
H H7 0.801157 0.306557 0.229364 0.072 Uiso calc U . R 1 . .
C C9 0.86027(13) 0.49785(18) 0.20599(7) 0.0519(4) Uani d . . . 1 . .
C C10 0.96978(14) 0.4995(2) 0.22135(8) 0.0629(5) Uani d . . . 1 . .
H H3 0.997233 0.437687 0.251047 0.076 Uiso calc U . R 1 . .
C C11 1.03849(15) 0.5913(2) 0.19323(9) 0.0729(5) Uani d . . . 1 . .
H H27 1.11195 0.591012 0.204021 0.088 Uiso calc U . R 1 . .
C C12 0.99995(17) 0.6829(2) 0.14969(9) 0.0740(6) Uani d . . . 1 . .
H H2 1.046485 0.745589 0.131035 0.089 Uiso calc U . R 1 . .
C C13 0.82260(15) 0.5894(2) 0.16194(9) 0.0735(5) Uani d . . . 1 . .
H H4 0.749293 0.589848 0.150768 0.088 Uiso calc U . R 1 . .
C C14 0.89209(18) 0.6814(2) 0.13380(10) 0.0852(6) Uani d . . . 1 . .
H H5 0.865209 0.742886 0.103788 0.102 Uiso calc U . R 1 . .
C C15 0.74983(12) 0.56234(16) 0.32637(7) 0.0480(4) Uani d . . . 1 . .
H H26 0.748861 0.626703 0.29093 0.058 Uiso calc U . R 1 . .
C C16 0.63503(12) 0.52529(16) 0.34322(7) 0.0482(4) Uani d . . . 1 . .
C C17 0.47605(13) 0.06638(17) 0.38905(8) 0.0569(4) Uani d . . . 1 . .
H H8 0.468772 -0.023468 0.373976 0.068 Uiso calc U . R 1 . .
C C18 0.54398(13) 0.15709(17) 0.36014(8) 0.0556(4) Uani d . . . 1 . .
H H9 0.583085 0.127897 0.325826 0.067 Uiso calc U . R 1 . .
C C19 0.55253(13) 0.63171(17) 0.34754(8) 0.0562(4) Uani d . . . 1 . .
C C20 0.43433(13) 0.59616(17) 0.34714(8) 0.0548(4) Uani d . . . 1 . .
C C21 0.36643(14) 0.66800(19) 0.38658(9) 0.0644(5) Uani d . . . 1 . .
H H16 0.395055 0.735436 0.413206 0.077 Uiso calc U . R 1 . .
C C22 0.25667(16) 0.6401(2) 0.38658(11) 0.0814(6) Uani d . . . 1 . .
H H20 0.212 0.687141 0.413917 0.098 Uiso calc U . R 1 . .
C C23 0.21368(17) 0.5443(3) 0.34683(12) 0.0897(7) Uani d . . . 1 . .
H H17 0.139594 0.526287 0.346883 0.108 Uiso calc U . R 1 . .
C C24 0.27903(18) 0.4738(2) 0.30657(11) 0.0844(6) Uani d . . . 1 . .
H H18 0.248848 0.409055 0.279112 0.101 Uiso calc U . R 1 . .
C C25 0.39010(15) 0.4985(2) 0.30659(9) 0.0658(5) Uani d . . . 1 . .
H H19 0.434362 0.449911 0.279588 0.079 Uiso calc U . R 1 . .
C C26 0.81931(12) 0.62058(16) 0.37923(7) 0.0483(4) Uani d . . . 1 . .
C C27 0.89065(14) 0.72699(19) 0.36794(8) 0.0623(5) Uani d . . . 1 . .
H H21 0.891693 0.767227 0.328429 0.075 Uiso calc U . R 1 . .
C C28 0.96061(15) 0.7748(2) 0.41439(9) 0.0729(5) Uani d . . . 1 . .
H H22 1.007822 0.847271 0.406135 0.087 Uiso calc U . R 1 . .
C C29 0.96050(15) 0.7159(2) 0.47225(9) 0.0732(5) Uani d . . . 1 . .
H H25 1.008056 0.74758 0.50343 0.088 Uiso calc U . R 1 . .
C C30 0.89008(16) 0.6097(2) 0.48455(9) 0.0707(5) Uani d . . . 1 . .
H H23 0.890065 0.569367 0.524057 0.085 Uiso calc U . R 1 . .
C C31 0.81949(15) 0.56289(19) 0.43845(8) 0.0625(5) Uani d . . . 1 . .
H H24 0.771414 0.491698 0.447247 0.075 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.3572(18) ?
O1 C2 . 1.434(2) ?
O2 C7 . 1.3665(17) ?
O2 N1 . 1.4802(15) ?
O3 C19 . 1.226(2) ?
N1 C8 . 1.471(2) ?
N1 C15 . 1.4960(19) ?
C1 C2 . 1.499(3) ?
C1 H10 . 0.96 ?
C1 H1 . 0.96 ?
C1 H11 . 0.96 ?
C2 H12 . 0.97 ?
C2 H13 . 0.97 ?
C3 C4 . 1.385(2) ?
C3 C17 . 1.391(2) ?
C4 C5 . 1.378(2) ?
C4 H14 . 0.93 ?
C5 C6 . 1.385(2) ?
C5 H15 . 0.93 ?
C6 C18 . 1.395(2) ?
C6 C7 . 1.461(2) ?
C7 C16 . 1.350(2) ?
C8 C9 . 1.506(2) ?
C8 H6 . 0.97 ?
C8 H7 . 0.97 ?
C9 C13 . 1.367(3) ?
C9 C10 . 1.383(2) ?
C10 C11 . 1.374(2) ?
C10 H3 . 0.93 ?
C11 C12 . 1.362(3) ?
C11 H27 . 0.93 ?
C12 C14 . 1.366(3) ?
C12 H2 . 0.93 ?
C13 C14 . 1.381(3) ?
C13 H4 . 0.93 ?
C14 H5 . 0.93 ?
C15 C16 . 1.511(2) ?
C15 C26 . 1.512(2) ?
C15 H26 . 0.98 ?
C16 C19 . 1.451(2) ?
C17 C18 . 1.369(2) ?
C17 H8 . 0.93 ?
C18 H9 . 0.93 ?
C19 C20 . 1.497(2) ?
C20 C25 . 1.385(2) ?
C20 C21 . 1.387(2) ?
C21 C22 . 1.380(3) ?
C21 H16 . 0.93 ?
C22 C23 . 1.357(3) ?
C22 H20 . 0.93 ?
C23 C24 . 1.372(3) ?
C23 H17 . 0.93 ?
C24 C25 . 1.390(3) ?
C24 H18 . 0.93 ?
C25 H19 . 0.93 ?
C26 C27 . 1.378(2) ?
C26 C31 . 1.383(2) ?
C27 C28 . 1.381(3) ?
C27 H21 . 0.93 ?
C28 C29 . 1.361(3) ?
C28 H22 . 0.93 ?
C29 C30 . 1.374(3) ?
C29 H25 . 0.93 ?
C30 C31 . 1.377(3) ?
C30 H23 . 0.93 ?
C31 H24 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 118.29(13) ?
C7 O2 N1 . . 107.92(11) ?
C8 N1 O2 . . 105.37(11) ?
C8 N1 C15 . . 112.65(13) ?
O2 N1 C15 . . 103.97(10) ?
C2 C1 H10 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H10 C1 H1 . . 109.5 ?
C2 C1 H11 . . 109.5 ?
H10 C1 H11 . . 109.5 ?
H1 C1 H11 . . 109.5 ?
O1 C2 C1 . . 106.62(17) ?
O1 C2 H12 . . 110.4 ?
C1 C2 H12 . . 110.4 ?
O1 C2 H13 . . 110.4 ?
C1 C2 H13 . . 110.4 ?
H12 C2 H13 . . 108.6 ?
O1 C3 C4 . . 124.87(15) ?
O1 C3 C17 . . 115.49(15) ?
C4 C3 C17 . . 119.64(14) ?
C5 C4 C3 . . 119.36(15) ?
C5 C4 H14 . . 120.3 ?
C3 C4 H14 . . 120.3 ?
C4 C5 C6 . . 121.76(15) ?
C4 C5 H15 . . 119.1 ?
C6 C5 H15 . . 119.1 ?
C5 C6 C18 . . 118.08(14) ?
C5 C6 C7 . . 121.10(14) ?
C18 C6 C7 . . 120.68(14) ?
C16 C7 O2 . . 112.73(13) ?
C16 C7 C6 . . 134.53(14) ?
O2 C7 C6 . . 112.42(13) ?
N1 C8 C9 . . 107.96(13) ?
N1 C8 H6 . . 110.1 ?
C9 C8 H6 . . 110.1 ?
N1 C8 H7 . . 110.1 ?
C9 C8 H7 . . 110.1 ?
H6 C8 H7 . . 108.4 ?
C13 C9 C10 . . 118.18(16) ?
C13 C9 C8 . . 120.96(16) ?
C10 C9 C8 . . 120.80(16) ?
C11 C10 C9 . . 120.75(18) ?
C11 C10 H3 . . 119.6 ?
C9 C10 H3 . . 119.6 ?
C12 C11 C10 . . 120.60(18) ?
C12 C11 H27 . . 119.7 ?
C10 C11 H27 . . 119.7 ?
C11 C12 C14 . . 119.14(19) ?
C11 C12 H2 . . 120.4 ?
C14 C12 H2 . . 120.4 ?
C9 C13 C14 . . 120.79(18) ?
C9 C13 H4 . . 119.6 ?
C14 C13 H4 . . 119.6 ?
C12 C14 C13 . . 120.5(2) ?
C12 C14 H5 . . 119.7 ?
C13 C14 H5 . . 119.7 ?
N1 C15 C16 . . 103.06(12) ?
N1 C15 C26 . . 108.76(12) ?
C16 C15 C26 . . 115.41(12) ?
N1 C15 H26 . . 109.8 ?
C16 C15 H26 . . 109.8 ?
C26 C15 H26 . . 109.8 ?
C7 C16 C19 . . 132.01(14) ?
C7 C16 C15 . . 107.41(13) ?
C19 C16 C15 . . 120.58(14) ?
C18 C17 C3 . . 120.34(15) ?
C18 C17 H8 . . 119.8 ?
C3 C17 H8 . . 119.8 ?
C17 C18 C6 . . 120.82(15) ?
C17 C18 H9 . . 119.6 ?
C6 C18 H9 . . 119.6 ?
O3 C19 C16 . . 119.41(15) ?
O3 C19 C20 . . 119.16(15) ?
C16 C19 C20 . . 121.37(14) ?
C25 C20 C21 . . 119.11(16) ?
C25 C20 C19 . . 122.02(16) ?
C21 C20 C19 . . 118.80(16) ?
C22 C21 C20 . . 120.5(2) ?
C22 C21 H16 . . 119.8 ?
C20 C21 H16 . . 119.8 ?
C23 C22 C21 . . 120.2(2) ?
C23 C22 H20 . . 119.9 ?
C21 C22 H20 . . 119.9 ?
C22 C23 C24 . . 120.3(2) ?
C22 C23 H17 . . 119.8 ?
C24 C23 H17 . . 119.8 ?
C23 C24 C25 . . 120.4(2) ?
C23 C24 H18 . . 119.8 ?
C25 C24 H18 . . 119.8 ?
C20 C25 C24 . . 119.49(19) ?
C20 C25 H19 . . 120.3 ?
C24 C25 H19 . . 120.3 ?
C27 C26 C31 . . 118.20(15) ?
C27 C26 C15 . . 120.06(14) ?
C31 C26 C15 . . 121.56(14) ?
C26 C27 C28 . . 121.03(17) ?
C26 C27 H21 . . 119.5 ?
C28 C27 H21 . . 119.5 ?
C29 C28 C27 . . 120.03(18) ?
C29 C28 H22 . . 120.0 ?
C27 C28 H22 . . 120.0 ?
C28 C29 C30 . . 119.94(18) ?
C28 C29 H25 . . 120.0 ?
C30 C29 H25 . . 120.0 ?
C29 C30 C31 . . 120.09(18) ?
C29 C30 H23 . . 120.0 ?
C31 C30 H23 . . 120.0 ?
C30 C31 C26 . . 120.72(17) ?
C30 C31 H24 . . 119.6 ?
C26 C31 H24 . . 119.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 O2 N1 C8 . . . . -100.47(14) ?
C7 O2 N1 C15 . . . . 18.22(15) ?
C3 O1 C2 C1 . . . . 174.37(16) ?
C2 O1 C3 C4 . . . . 2.8(2) ?
C2 O1 C3 C17 . . . . -177.44(15) ?
O1 C3 C4 C5 . . . . -179.92(15) ?
C17 C3 C4 C5 . . . . 0.4(2) ?
C3 C4 C5 C6 . . . . 0.2(3) ?
C4 C5 C6 C18 . . . . -1.0(3) ?
C4 C5 C6 C7 . . . . -176.60(15) ?
N1 O2 C7 C16 . . . . -6.70(17) ?
N1 O2 C7 C6 . . . . 178.85(12) ?
C5 C6 C7 C16 . . . . -35.4(3) ?
C18 C6 C7 C16 . . . . 149.07(19) ?
C5 C6 C7 O2 . . . . 137.41(16) ?
C18 C6 C7 O2 . . . . -38.1(2) ?
O2 N1 C8 C9 . . . . -175.84(12) ?
C15 N1 C8 C9 . . . . 71.45(16) ?
N1 C8 C9 C13 . . . . -122.75(18) ?
N1 C8 C9 C10 . . . . 54.5(2) ?
C13 C9 C10 C11 . . . . 0.3(3) ?
C8 C9 C10 C11 . . . . -176.99(16) ?
C9 C10 C11 C12 . . . . 0.1(3) ?
C10 C11 C12 C14 . . . . -0.6(3) ?
C10 C9 C13 C14 . . . . -0.3(3) ?
C8 C9 C13 C14 . . . . 177.05(18) ?
C11 C12 C14 C13 . . . . 0.7(3) ?
C9 C13 C14 C12 . . . . -0.2(3) ?
C8 N1 C15 C16 . . . . 91.94(14) ?
O2 N1 C15 C16 . . . . -21.63(14) ?
C8 N1 C15 C26 . . . . -145.10(13) ?
O2 N1 C15 C26 . . . . 101.33(13) ?
O2 C7 C16 C19 . . . . 173.09(16) ?
C6 C7 C16 C19 . . . . -14.1(3) ?
O2 C7 C16 C15 . . . . -7.84(18) ?
C6 C7 C16 C15 . . . . 164.95(17) ?
N1 C15 C16 C7 . . . . 18.64(16) ?
C26 C15 C16 C7 . . . . -99.77(16) ?
N1 C15 C16 C19 . . . . -162.17(14) ?
C26 C15 C16 C19 . . . . 79.43(19) ?
O1 C3 C17 C18 . . . . -179.86(15) ?
C4 C3 C17 C18 . . . . -0.1(3) ?
C3 C17 C18 C6 . . . . -0.7(3) ?
C5 C6 C18 C17 . . . . 1.2(3) ?
C7 C6 C18 C17 . . . . 176.87(16) ?
C7 C16 C19 O3 . . . . 165.42(19) ?
C15 C16 C19 O3 . . . . -13.5(3) ?
C7 C16 C19 C20 . . . . -17.5(3) ?
C15 C16 C19 C20 . . . . 163.52(15) ?
O3 C19 C20 C25 . . . . 134.3(2) ?
C16 C19 C20 C25 . . . . -42.8(2) ?
O3 C19 C20 C21 . . . . -42.6(3) ?
C16 C19 C20 C21 . . . . 140.32(17) ?
C25 C20 C21 C22 . . . . 1.7(3) ?
C19 C20 C21 C22 . . . . 178.66(17) ?
C20 C21 C22 C23 . . . . -1.6(3) ?
C21 C22 C23 C24 . . . . 0.4(3) ?
C22 C23 C24 C25 . . . . 0.8(3) ?
C21 C20 C25 C24 . . . . -0.5(3) ?
C19 C20 C25 C24 . . . . -177.41(17) ?
C23 C24 C25 C20 . . . . -0.7(3) ?
N1 C15 C26 C27 . . . . 103.72(17) ?
C16 C15 C26 C27 . . . . -141.09(16) ?
N1 C15 C26 C31 . . . . -71.33(18) ?
C16 C15 C26 C31 . . . . 43.9(2) ?
C31 C26 C27 C28 . . . . 0.1(3) ?
C15 C26 C27 C28 . . . . -175.12(16) ?
C26 C27 C28 C29 . . . . 0.6(3) ?
C27 C28 C29 C30 . . . . -0.6(3) ?
C28 C29 C30 C31 . . . . -0.1(3) ?
C29 C30 C31 C26 . . . . 0.8(3) ?
C27 C26 C31 C30 . . . . -0.8(3) ?
C15 C26 C31 C30 . . . . 174.37(16) ?



