# Supplementary Information (SI) for RSC Advances.
# 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_tnbch_A
_database_code_depnum_ccdc_archive 'CCDC 2376902'
loop_
_audit_author_name
_audit_author_address
'Anna Kozakiewicz-Piekarz'
;Faculty of Chemistry, Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2024-08-11 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 N2 O4'
_chemical_formula_sum            'C28 H26 N2 O4'
_chemical_formula_weight         454.51

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'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   32.7304(13)
_cell_length_b                   4.4327(2)
_cell_length_c                   32.3534(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.961(4)
_cell_angle_gamma                90
_cell_volume                     4659.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3951
_cell_measurement_theta_min      2.7120
_cell_measurement_theta_max      71.8620

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14873
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         78.078
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4604
_reflns_number_gt                2911
_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       'Oxford Diffraction CrysAlis'
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'

_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)+(0.1673P)²+6.0586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4604
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2860
_refine_ls_wR_factor_gt          0.2525
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.3573(2) -0.2574(15) 0.55783(18) 0.0921(19) Uani 1 1 d . . . . .
H1A H 0.3378 -0.3726 0.5723 0.138 Uiso 1 1 calc R U . . .
H1B H 0.3837 -0.2424 0.5756 0.138 Uiso 1 1 calc R U . . .
H1C H 0.3463 -0.0546 0.5516 0.138 Uiso 1 1 calc R U . . .
C2 C 0.3635(2) -0.4118(13) 0.51870(18) 0.0862(19) Uani 1 1 d . . . . .
H2A H 0.3744 -0.6175 0.5247 0.103 Uiso 1 1 calc R U . . .
H2B H 0.3370 -0.4290 0.5006 0.103 Uiso 1 1 calc R U . . .
O3 O 0.39190(13) -0.2404(8) 0.49832(10) 0.0772(11) Uani 1 1 d . . . . .
C4 C 0.38850(14) -0.2671(10) 0.45594(14) 0.0525(10) Uani 1 1 d . . . . .
O5 O 0.36182(10) -0.4184(8) 0.43689(10) 0.0661(9) Uani 1 1 d . . . . .
C6 C 0.42053(14) -0.0976(9) 0.43990(13) 0.0502(10) Uani 1 1 d . . . . .
C7 C 0.45067(12) 0.0766(9) 0.46173(12) 0.0459(9) Uani 1 1 d . . . . .
H7A H 0.4548 0.1051 0.4910 0.055 Uiso 1 1 calc R U . . .
C8 C 0.47453(14) 0.2065(9) 0.43210(14) 0.0519(10) Uani 1 1 d . . . . .
C9 C 0.50798(14) 0.3978(10) 0.43367(17) 0.0599(12) Uani 1 1 d . . . . .
H9A H 0.5206 0.4661 0.4600 0.072 Uiso 1 1 calc R U . . .
C10 C 0.52351(14) 0.4923(10) 0.39822(15) 0.0559(11) Uani 1 1 d . . . . .
H10A H 0.5466 0.6235 0.3999 0.067 Uiso 1 1 calc R U . . .
C11 C 0.50494(14) 0.3929(10) 0.36024(15) 0.0584(12) Uani 1 1 d . . . . .
H11A H 0.5157 0.4596 0.3358 0.070 Uiso 1 1 calc R U . . .
C12 C 0.47099(12) 0.1982(9) 0.35582(12) 0.0444(9) Uani 1 1 d . . . . .
H12A H 0.4585 0.1296 0.3295 0.053 Uiso 1 1 calc R U . . .
C13 C 0.45697(12) 0.1134(9) 0.39275(13) 0.0469(9) Uani 1 1 d . . . . .
N14 N 0.42350(10) -0.0828(8) 0.39821(10) 0.0463(8) Uani 1 1 d . . . . .
C15 C 0.39870(12) -0.2237(9) 0.36313(12) 0.0424(9) Uani 1 1 d . . . . .
H15A H 0.3852 -0.4054 0.3730 0.051 Uiso 1 1 calc R U . . .
H15B H 0.4170 -0.2898 0.3426 0.051 Uiso 1 1 calc R U . . .
C16 C 0.36710(11) -0.0222(9) 0.34253(11) 0.0396(8) Uani 1 1 d . . . . .
C17 C 0.34086(11) 0.1379(8) 0.32543(11) 0.0385(8) Uani 1 1 d . . . . .
C18 C 0.30949(11) 0.3362(8) 0.30652(11) 0.0397(8) Uani 1 1 d . . . . .
H18A H 0.2944 0.4498 0.3245 0.048 Uiso 1 1 calc R U . . .
C19 C 0.29981(11) 0.3734(8) 0.26564(12) 0.0402(8) Uani 1 1 d . . . . .
H19A H 0.2782 0.5093 0.2563 0.048 Uiso 1 1 calc R U . . .
C20 C 0.32106(12) 0.2134(8) 0.23363(11) 0.0391(8) Uani 1 1 d . . . . .
H20A H 0.3437 0.0885 0.2477 0.047 Uiso 1 1 calc R U . . .
H20B H 0.3013 0.0775 0.2172 0.047 Uiso 1 1 calc R U . . .
N21 N 0.33782(9) 0.4293(7) 0.20560(9) 0.0394(7) Uani 1 1 d . . . . .
C22 C 0.37567(11) 0.5638(8) 0.21460(11) 0.0397(8) Uani 1 1 d . . . . .
C23 C 0.40460(11) 0.5334(9) 0.25016(12) 0.0441(9) Uani 1 1 d . . . . .
H23A H 0.3996 0.4077 0.2728 0.053 Uiso 1 1 calc R U . . .
C24 C 0.44057(12) 0.6947(9) 0.25064(13) 0.0469(9) Uani 1 1 d . . . . .
H24A H 0.4611 0.6769 0.2740 0.056 Uiso 1 1 calc R U . . .
C25 C 0.44784(12) 0.8863(9) 0.21735(14) 0.0495(10) Uani 1 1 d . . . . .
H25A H 0.4730 0.9942 0.2188 0.059 Uiso 1 1 calc R U . . .
C26 C 0.41941(12) 0.9193(9) 0.18315(13) 0.0469(10) Uani 1 1 d . . . . .
H26A H 0.4245 1.0506 0.1611 0.056 Uiso 1 1 calc R U . . .
C27 C 0.38231(11) 0.7548(8) 0.18111(11) 0.0398(8) Uani 1 1 d . . . . .
C28 C 0.34655(12) 0.7351(9) 0.15178(12) 0.0428(9) Uani 1 1 d . . . . .
H28A H 0.3418 0.8403 0.1261 0.051 Uiso 1 1 calc R U . . .
C29 C 0.32014(12) 0.5365(9) 0.16731(11) 0.0421(9) Uani 1 1 d . . . . .
C30 C 0.27890(12) 0.4499(9) 0.14915(12) 0.0455(9) Uani 1 1 d . . . . .
O31 O 0.25505(9) 0.3019(8) 0.16589(10) 0.0652(9) Uani 1 1 d . . . . .
O32 O 0.26996(9) 0.5625(8) 0.11063(8) 0.0559(8) Uani 1 1 d . . . . .
C33 C 0.22882(14) 0.5012(13) 0.09014(14) 0.0628(12) Uani 1 1 d . . . . .
H33A H 0.2082 0.6156 0.1038 0.075 Uiso 1 1 calc R U . . .
H33B H 0.2225 0.2834 0.0918 0.075 Uiso 1 1 calc R U . . .
C34 C 0.22772(18) 0.5960(14) 0.04593(15) 0.0745(15) Uani 1 1 d . . . . .
H34A H 0.2003 0.5575 0.0312 0.112 Uiso 1 1 calc R U . . .
H34B H 0.2339 0.8118 0.0447 0.112 Uiso 1 1 calc R U . . .
H34C H 0.2482 0.4811 0.0328 0.112 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
C1 C2 1.475(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O3 1.423(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.367(6) . ?
C4 O5 1.209(5) . ?
C4 C6 1.437(6) . ?
C6 N14 1.366(5) . ?
C6 C7 1.378(6) . ?
C7 C8 1.429(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(6) . ?
C8 C13 1.395(6) . ?
C9 C10 1.375(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.401(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12A 0.9500 . ?
C13 N14 1.426(5) . ?
N14 C15 1.454(5) . ?
C15 C16 1.464(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.197(5) . ?
C17 C18 1.431(5) . ?
C18 C19 1.332(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.495(5) . ?
C19 H19A 0.9500 . ?
C20 N21 1.469(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N21 C22 1.374(5) . ?
N21 C29 1.386(5) . ?
C22 C23 1.405(6) . ?
C22 C27 1.412(5) . ?
C23 C24 1.376(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.414(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.364(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.417(6) . ?
C28 C29 1.371(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.457(6) . ?
C30 O31 1.198(5) . ?
C30 O32 1.342(5) . ?
O32 C33 1.453(5) . ?
C33 C34 1.487(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 108.4(5) . . ?
O3 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 O3 C2 116.1(4) . . ?
O5 C4 O3 121.7(4) . . ?
O5 C4 C6 128.3(4) . . ?
O3 C4 C6 110.0(4) . . ?
N14 C6 C7 110.3(4) . . ?
N14 C6 C4 121.6(4) . . ?
C7 C6 C4 128.0(4) . . ?
C6 C7 C8 107.3(4) . . ?
C6 C7 H7A 126.3 . . ?
C8 C7 H7A 126.3 . . ?
C9 C8 C13 116.9(4) . . ?
C9 C8 C7 135.9(4) . . ?
C13 C8 C7 107.2(4) . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C10 C11 C12 123.2(4) . . ?
C10 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C13 C12 C11 114.9(4) . . ?
C13 C12 H12A 122.5 . . ?
C11 C12 H12A 122.5 . . ?
C12 C13 C8 124.4(4) . . ?
C12 C13 N14 127.8(4) . . ?
C8 C13 N14 107.8(4) . . ?
C6 N14 C13 107.4(3) . . ?
C6 N14 C15 130.6(4) . . ?
C13 N14 C15 122.0(3) . . ?
N14 C15 C16 112.9(3) . . ?
N14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 178.8(4) . . ?
C16 C17 C18 177.7(4) . . ?
C19 C18 C17 124.9(3) . . ?
C19 C18 H18A 117.5 . . ?
C17 C18 H18A 117.5 . . ?
C18 C19 C20 123.7(3) . . ?
C18 C19 H19A 118.2 . . ?
C20 C19 H19A 118.2 . . ?
N21 C20 C19 111.0(3) . . ?
N21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 N21 C29 108.0(3) . . ?
C22 N21 C20 123.1(3) . . ?
C29 N21 C20 128.9(3) . . ?
N21 C22 C23 129.2(3) . . ?
N21 C22 C27 108.4(3) . . ?
C23 C22 C27 122.3(3) . . ?
C24 C23 C22 116.8(4) . . ?
C24 C23 H23A 121.6 . . ?
C22 C23 H23A 121.6 . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C27 118.7(4) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C26 C27 C22 119.0(4) . . ?
C26 C27 C28 134.4(4) . . ?
C22 C27 C28 106.6(3) . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 H28A 126.3 . . ?
C27 C28 H28A 126.3 . . ?
C28 C29 N21 109.5(3) . . ?
C28 C29 C30 128.0(4) . . ?
N21 C29 C30 122.4(3) . . ?
O31 C30 O32 122.9(4) . . ?
O31 C30 C29 125.8(4) . . ?
O32 C30 C29 111.3(3) . . ?
C30 O32 C33 116.1(3) . . ?
O32 C33 C34 107.4(4) . . ?
O32 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O32 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C1 C2 O3 C4 -153.0(5) . . . . ?
C2 O3 C4 O5 2.9(7) . . . . ?
C2 O3 C4 C6 -176.4(4) . . . . ?
O5 C4 C6 N14 2.0(7) . . . . ?
O3 C4 C6 N14 -178.7(4) . . . . ?
O5 C4 C6 C7 179.4(4) . . . . ?
O3 C4 C6 C7 -1.4(6) . . . . ?
N14 C6 C7 C8 -0.8(5) . . . . ?
C4 C6 C7 C8 -178.4(4) . . . . ?
C6 C7 C8 C9 179.6(5) . . . . ?
C6 C7 C8 C13 2.0(5) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 -177.7(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C11 C12 C13 N14 -179.5(4) . . . . ?
C9 C8 C13 C12 0.4(6) . . . . ?
C7 C8 C13 C12 178.6(4) . . . . ?
C9 C8 C13 N14 179.5(4) . . . . ?
C7 C8 C13 N14 -2.3(4) . . . . ?
C7 C6 N14 C13 -0.6(4) . . . . ?
C4 C6 N14 C13 177.2(4) . . . . ?
C7 C6 N14 C15 -179.4(4) . . . . ?
C4 C6 N14 C15 -1.6(6) . . . . ?
C12 C13 N14 C6 -179.1(4) . . . . ?
C8 C13 N14 C6 1.9(4) . . . . ?
C12 C13 N14 C15 -0.2(6) . . . . ?
C8 C13 N14 C15 -179.2(3) . . . . ?
C6 N14 C15 C16 97.8(5) . . . . ?
C13 N14 C15 C16 -80.9(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 N21 -123.8(4) . . . . ?
C19 C20 N21 C22 85.2(4) . . . . ?
C19 C20 N21 C29 -94.1(4) . . . . ?
C29 N21 C22 C23 178.3(4) . . . . ?
C20 N21 C22 C23 -1.2(6) . . . . ?
C29 N21 C22 C27 -1.1(4) . . . . ?
C20 N21 C22 C27 179.5(3) . . . . ?
N21 C22 C23 C24 179.4(3) . . . . ?
C27 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 C26 C27 C22 0.5(5) . . . . ?
C25 C26 C27 C28 179.0(4) . . . . ?
N21 C22 C27 C26 179.9(3) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
N21 C22 C27 C28 1.1(4) . . . . ?
C23 C22 C27 C28 -178.3(3) . . . . ?
C26 C27 C28 C29 -179.3(4) . . . . ?
C22 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 N21 0.1(4) . . . . ?
C27 C28 C29 C30 177.7(4) . . . . ?
C22 N21 C29 C28 0.6(4) . . . . ?
C20 N21 C29 C28 -180.0(3) . . . . ?
C22 N21 C29 C30 -177.2(3) . . . . ?
C20 N21 C29 C30 2.3(6) . . . . ?
C28 C29 C30 O31 -171.0(4) . . . . ?
N21 C29 C30 O31 6.3(6) . . . . ?
C28 C29 C30 O32 7.7(6) . . . . ?
N21 C29 C30 O32 -174.9(3) . . . . ?
O31 C30 O32 C33 1.4(6) . . . . ?
C29 C30 O32 C33 -177.4(4) . . . . ?
C30 O32 C33 C34 -170.1(4) . . . . ?

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
C15 H15A O5 0.99 2.29 2.932(5) 121.6 .
C20 H20B O31 0.99 2.33 2.911(5) 116.7 .

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.088

_shelxl_version_number           2014-3

