# Supplementary Information (SI) for Chemical Science.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2190610'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;INDIAN INSTITUTES OF TECHNOLOGY, MADRAS
India
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2025-03-26 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            'C28 H29 N3 O3'
_chemical_formula_weight         455.54

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'

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

_cell_length_a                   17.5170(13)
_cell_length_b                   14.5182(9)
_cell_length_c                   9.5517(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2429.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7067
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70501
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4292
_reflns_number_gt                3593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+1.6141P] 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 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     336
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.5453(3) 0.7669(4) 0.7682(6) 0.0359(13) Uani 1 1 d . . . . .
C2 C 0.5581(4) 0.7838(5) 0.9085(7) 0.0476(16) Uani 1 1 d . . . . .
H2 H 0.557526 0.735829 0.973008 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5721(4) 0.8738(5) 0.9517(7) 0.0540(17) Uani 1 1 d . . . . .
H3 H 0.580933 0.886023 1.045845 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5729(4) 0.9454(4) 0.8556(7) 0.0475(15) Uani 1 1 d . . . . .
H4 H 0.583073 1.005150 0.885397 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5585(3) 0.9280(4) 0.7149(7) 0.0404(14) Uani 1 1 d . . . . .
H5 H 0.557691 0.976162 0.650606 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5454(3) 0.8385(4) 0.6713(6) 0.0313(12) Uani 1 1 d . . . . .
C7 C 0.5319(3) 0.8062(3) 0.5251(6) 0.0319(12) Uani 1 1 d . . . . .
H7 H 0.530746 0.858825 0.460842 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5915(3) 0.7350(3) 0.4758(6) 0.0338(13) Uani 1 1 d . . . . .
H8 H 0.640795 0.764361 0.456967 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5542(3) 0.7009(4) 0.3398(6) 0.0342(13) Uani 1 1 d . . . . .
H9 H 0.568730 0.741705 0.262521 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5761(3) 0.6032(4) 0.3042(6) 0.0390(14) Uani 1 1 d . . . . .
C11 C 0.5969(3) 0.5441(4) 0.4055(7) 0.0411(15) Uani 1 1 d . . . . .
H11 H 0.606240 0.483386 0.379848 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5986(3) 0.6617(4) 0.5930(6) 0.0350(13) Uani 1 1 d . . . . .
H12 H 0.646001 0.675281 0.643485 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5320(3) 0.6746(4) 0.7004(7) 0.0373(14) Uani 1 1 d . . . . .
H13 H 0.531543 0.625043 0.770025 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4571(3) 0.6786(4) 0.6200(6) 0.0363(13) Uani 1 1 d . . . . .
H14 H 0.448774 0.619130 0.573948 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4666(3) 0.7118(4) 0.3700(6) 0.0364(13) Uani 1 1 d . . . . .
H15 H 0.441895 0.651211 0.367681 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4279(4) 0.7757(4) 0.2667(6) 0.0426(15) Uani 1 1 d D U . . .
O2 O 0.3590(7) 0.7533(13) 0.244(2) 0.067(4) Uani 0.52(3) 1 d D U P A 1
C17 C 0.3188(12) 0.8136(18) 0.145(3) 0.089(6) Uani 0.52(3) 1 d D U P A 1
H17A H 0.347139 0.820037 0.058742 0.107 Uiso 0.52(3) 1 calc R U P A 1
H17B H 0.310171 0.874161 0.185313 0.107 Uiso 0.52(3) 1 calc R U P A 1
C18 C 0.2428(11) 0.762(2) 0.121(3) 0.102(8) Uani 0.52(3) 1 d D U P A 1
H18A H 0.211841 0.796754 0.057017 0.153 Uiso 0.52(3) 1 calc R U P A 1
H18B H 0.253031 0.702468 0.083334 0.153 Uiso 0.52(3) 1 calc R U P A 1
H18C H 0.216366 0.756148 0.208868 0.153 Uiso 0.52(3) 1 calc R U P A 1
O2' O 0.3770(19) 0.7316(13) 0.193(3) 0.130(10) Uani 0.48(3) 1 d D U P A 2
C17' C 0.336(2) 0.783(2) 0.084(4) 0.145(11) Uani 0.48(3) 1 d D U P A 2
H17C H 0.328204 0.744602 0.002175 0.174 Uiso 0.48(3) 1 calc R U P A 2
H17D H 0.364516 0.837209 0.056882 0.174 Uiso 0.48(3) 1 calc R U P A 2
C18' C 0.261(3) 0.810(3) 0.148(5) 0.184(15) Uani 0.48(3) 1 d D U P A 2
H18D H 0.231262 0.843543 0.080615 0.276 Uiso 0.48(3) 1 calc R U P A 2
H18E H 0.233306 0.755044 0.174577 0.276 Uiso 0.48(3) 1 calc R U P A 2
H18F H 0.269415 0.847134 0.228978 0.276 Uiso 0.48(3) 1 calc R U P A 2
C19 C 0.5697(3) 0.5731(4) 0.1627(8) 0.0445(15) Uani 1 1 d . . . . .
C20 C 0.6302(3) 0.4967(4) 0.6424(7) 0.0436(15) Uani 1 1 d . . . . .
H20A H 0.627568 0.436689 0.598030 0.052 Uiso 1 1 calc R U . . .
H20B H 0.595049 0.496320 0.720938 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7106(3) 0.5114(4) 0.6976(6) 0.0362(13) Uani 1 1 d . . . . .
C22 C 0.7680(4) 0.5495(5) 0.6170(7) 0.0499(16) Uani 1 1 d . . . . .
H22 H 0.758117 0.567638 0.525437 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8411(4) 0.5607(5) 0.6737(9) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.879217 0.588013 0.620179 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8569(4) 0.5322(6) 0.8064(9) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.905781 0.539192 0.842974 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8008(5) 0.4934(8) 0.8849(10) 0.096(3) Uani 1 1 d . . . . .
H25 H 0.811787 0.473095 0.975044 0.116 Uiso 1 1 calc R U . . .
C26 C 0.7274(4) 0.4835(5) 0.8328(8) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.689378 0.458141 0.888738 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3235(4) 0.6793(5) 0.6576(8) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.322077 0.620189 0.610321 0.074 Uiso 1 1 calc R U . . .
H27B H 0.313632 0.726911 0.588642 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2652(5) 0.6820(8) 0.7642(10) 0.101(3) Uani 1 1 d . . . . .
H28A H 0.216073 0.672589 0.721890 0.152 Uiso 1 1 calc R U . . .
H28B H 0.274537 0.634261 0.831650 0.152 Uiso 1 1 calc R U . . .
H28C H 0.266106 0.740813 0.810005 0.152 Uiso 1 1 calc R U . . .
N1 N 0.4604(2) 0.7514(3) 0.5117(5) 0.0308(10) Uani 1 1 d . . . . .
N2 N 0.5650(4) 0.5528(4) 0.0473(7) 0.0600(16) Uani 1 1 d . . . . .
N3 N 0.6052(3) 0.5665(3) 0.5419(5) 0.0397(12) Uani 1 1 d . . . . .
O1 O 0.4536(4) 0.8466(4) 0.2249(7) 0.091(2) Uani 1 1 d . . . . .
O3 O 0.3980(2) 0.6932(3) 0.7181(5) 0.0460(10) 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 1.381(9) . ?
C1 C6 1.391(7) . ?
C1 C13 1.507(8) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(8) . ?
C7 N1 1.490(6) . ?
C7 C8 1.543(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.535(8) . ?
C8 C12 1.550(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.509(7) . ?
C9 C15 1.569(8) . ?
C9 H9 0.9800 . ?
C10 C11 1.343(8) . ?
C10 C19 1.425(9) . ?
C11 N3 1.351(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.470(7) . ?
C12 C13 1.564(8) . ?
C12 H12 0.9800 . ?
C13 C14 1.522(8) . ?
C13 H13 0.9800 . ?
C14 O3 1.412(7) . ?
C14 N1 1.480(7) . ?
C14 H14 0.9800 . ?
C15 N1 1.476(7) . ?
C15 C16 1.515(8) . ?
C15 H15 0.9800 . ?
C16 O1 1.192(7) . ?
C16 O2 1.268(14) . ?
C16 O2' 1.304(17) . ?
O2 C17 1.469(17) . ?
C17 C18 1.54(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O2' C17' 1.47(2) . ?
C17' C18' 1.50(3) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 N2 1.144(8) . ?
C20 N3 1.463(7) . ?
C20 C21 1.519(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.381(8) . ?
C21 C26 1.386(10) . ?
C22 C23 1.399(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O3 1.441(7) . ?
C27 C28 1.443(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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 120.9(5) . . ?
C2 C1 C13 126.9(6) . . ?
C6 C1 C13 112.2(5) . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C7 127.1(5) . . ?
C1 C6 C7 112.8(4) . . ?
N1 C7 C6 112.4(4) . . ?
N1 C7 C8 100.6(4) . . ?
C6 C7 C8 112.9(4) . . ?
N1 C7 H7 110.2 . . ?
C6 C7 H7 110.2 . . ?
C8 C7 H7 110.2 . . ?
C9 C8 C7 100.7(4) . . ?
C9 C8 C12 115.1(4) . . ?
C7 C8 C12 107.1(4) . . ?
C9 C8 H8 111.1 . . ?
C7 C8 H8 111.1 . . ?
C12 C8 H8 111.1 . . ?
C10 C9 C8 112.7(4) . . ?
C10 C9 C15 112.6(5) . . ?
C8 C9 C15 103.2(4) . . ?
C10 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C15 C9 H9 109.4 . . ?
C11 C10 C19 120.6(5) . . ?
C11 C10 C9 120.5(5) . . ?
C19 C10 C9 118.9(5) . . ?
C10 C11 N3 124.8(5) . . ?
C10 C11 H11 117.6 . . ?
N3 C11 H11 117.6 . . ?
N3 C12 C8 114.3(5) . . ?
N3 C12 C13 112.9(4) . . ?
C8 C12 C13 109.4(4) . . ?
N3 C12 H12 106.6 . . ?
C8 C12 H12 106.6 . . ?
C13 C12 H12 106.6 . . ?
C1 C13 C14 108.4(4) . . ?
C1 C13 C12 105.9(4) . . ?
C14 C13 C12 108.5(5) . . ?
C1 C13 H13 111.3 . . ?
C14 C13 H13 111.3 . . ?
C12 C13 H13 111.3 . . ?
O3 C14 N1 112.6(4) . . ?
O3 C14 C13 107.7(5) . . ?
N1 C14 C13 110.3(4) . . ?
O3 C14 H14 108.7 . . ?
N1 C14 H14 108.7 . . ?
C13 C14 H14 108.7 . . ?
N1 C15 C16 109.0(4) . . ?
N1 C15 C9 106.2(4) . . ?
C16 C15 C9 112.3(5) . . ?
N1 C15 H15 109.7 . . ?
C16 C15 H15 109.7 . . ?
C9 C15 H15 109.7 . . ?
O1 C16 O2 121.7(10) . . ?
O1 C16 O2' 120.1(13) . . ?
O1 C16 C15 125.3(6) . . ?
O2 C16 C15 112.2(9) . . ?
O2' C16 C15 110.9(10) . . ?
C16 O2 C17 114.2(13) . . ?
O2 C17 C18 102.8(16) . . ?
O2 C17 H17A 111.2 . . ?
C18 C17 H17A 111.2 . . ?
O2 C17 H17B 111.2 . . ?
C18 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 O2' C17' 117.9(19) . . ?
O2' C17' C18' 106(3) . . ?
O2' C17' H17C 110.5 . . ?
C18' C17' H17C 110.5 . . ?
O2' C17' H17D 110.6 . . ?
C18' C17' H17D 110.6 . . ?
H17C C17' H17D 108.7 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.4 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N2 C19 C10 177.0(6) . . ?
N3 C20 C21 114.0(5) . . ?
N3 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N3 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 C20 122.6(6) . . ?
C26 C21 C20 118.6(5) . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.1(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.1(7) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O3 C27 C28 110.7(6) . . ?
O3 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 N1 C14 111.4(4) . . ?
C15 N1 C7 103.0(4) . . ?
C14 N1 C7 110.7(4) . . ?
C11 N3 C20 119.9(5) . . ?
C11 N3 C12 122.5(5) . . ?
C20 N3 C12 117.2(5) . . ?
C14 O3 C27 112.1(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
C6 C1 C2 C3 -0.6(9) . . . . ?
C13 C1 C2 C3 177.6(6) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C13 C1 C6 C5 -178.5(5) . . . . ?
C2 C1 C6 C7 178.9(5) . . . . ?
C13 C1 C6 C7 0.4(6) . . . . ?
C5 C6 C7 N1 -126.4(5) . . . . ?
C1 C6 C7 N1 54.8(6) . . . . ?
C5 C6 C7 C8 120.6(6) . . . . ?
C1 C6 C7 C8 -58.2(6) . . . . ?
N1 C7 C8 C9 48.7(5) . . . . ?
C6 C7 C8 C9 168.8(4) . . . . ?
N1 C7 C8 C12 -71.9(5) . . . . ?
C6 C7 C8 C12 48.1(6) . . . . ?
C7 C8 C9 C10 -151.9(4) . . . . ?
C12 C8 C9 C10 -37.1(6) . . . . ?
C7 C8 C9 C15 -30.1(5) . . . . ?
C12 C8 C9 C15 84.6(5) . . . . ?
C8 C9 C10 C11 26.1(7) . . . . ?
C15 C9 C10 C11 -90.2(7) . . . . ?
C8 C9 C10 C19 -157.8(5) . . . . ?
C15 C9 C10 C19 85.9(7) . . . . ?
C19 C10 C11 N3 179.2(6) . . . . ?
C9 C10 C11 N3 -4.7(9) . . . . ?
C9 C8 C12 N3 28.6(6) . . . . ?
C7 C8 C12 N3 139.7(5) . . . . ?
C9 C8 C12 C13 -99.1(5) . . . . ?
C7 C8 C12 C13 12.0(6) . . . . ?
C2 C1 C13 C14 124.9(6) . . . . ?
C6 C1 C13 C14 -56.7(6) . . . . ?
C2 C1 C13 C12 -118.9(6) . . . . ?
C6 C1 C13 C12 59.6(6) . . . . ?
N3 C12 C13 C1 166.2(4) . . . . ?
C8 C12 C13 C1 -65.4(6) . . . . ?
N3 C12 C13 C14 -77.6(6) . . . . ?
C8 C12 C13 C14 50.8(5) . . . . ?
C1 C13 C14 O3 -63.6(6) . . . . ?
C12 C13 C14 O3 -178.2(4) . . . . ?
C1 C13 C14 N1 59.6(6) . . . . ?
C12 C13 C14 N1 -54.9(6) . . . . ?
C10 C9 C15 N1 123.2(5) . . . . ?
C8 C9 C15 N1 1.4(5) . . . . ?
C10 C9 C15 C16 -117.7(5) . . . . ?
C8 C9 C15 C16 120.5(5) . . . . ?
N1 C15 C16 O1 75.8(8) . . . . ?
C9 C15 C16 O1 -41.6(9) . . . . ?
N1 C15 C16 O2 -94.0(12) . . . . ?
C9 C15 C16 O2 148.6(12) . . . . ?
N1 C15 C16 O2' -126(2) . . . . ?
C9 C15 C16 O2' 116(2) . . . . ?
O1 C16 O2 C17 10(2) . . . . ?
C15 C16 O2 C17 179.7(13) . . . . ?
C16 O2 C17 C18 172(3) . . . . ?
O1 C16 O2' C17' -19(3) . . . . ?
C15 C16 O2' C17' -178(2) . . . . ?
C16 O2' C17' C18' -99(5) . . . . ?
N3 C20 C21 C22 -33.1(8) . . . . ?
N3 C20 C21 C26 148.4(6) . . . . ?
C26 C21 C22 C23 -1.1(10) . . . . ?
C20 C21 C22 C23 -179.6(6) . . . . ?
C21 C22 C23 C24 1.8(11) . . . . ?
C22 C23 C24 C25 -0.8(13) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C22 C21 C26 C25 -0.5(11) . . . . ?
C20 C21 C26 C25 178.1(8) . . . . ?
C24 C25 C26 C21 1.5(15) . . . . ?
C16 C15 N1 C14 149.2(5) . . . . ?
C9 C15 N1 C14 -89.5(5) . . . . ?
C16 C15 N1 C7 -92.0(5) . . . . ?
C9 C15 N1 C7 29.2(5) . . . . ?
O3 C14 N1 C15 -132.5(5) . . . . ?
C13 C14 N1 C15 107.2(5) . . . . ?
O3 C14 N1 C7 113.4(5) . . . . ?
C13 C14 N1 C7 -6.8(6) . . . . ?
C6 C7 N1 C15 -169.0(4) . . . . ?
C8 C7 N1 C15 -48.6(5) . . . . ?
C6 C7 N1 C14 -49.8(6) . . . . ?
C8 C7 N1 C14 70.6(5) . . . . ?
C10 C11 N3 C20 -178.4(5) . . . . ?
C10 C11 N3 C12 -5.5(9) . . . . ?
C21 C20 N3 C11 109.6(6) . . . . ?
C21 C20 N3 C12 -63.7(7) . . . . ?
C8 C12 N3 C11 -7.3(7) . . . . ?
C13 C12 N3 C11 118.6(6) . . . . ?
C8 C12 N3 C20 165.8(5) . . . . ?
C13 C12 N3 C20 -68.4(6) . . . . ?
N1 C14 O3 C27 70.2(6) . . . . ?
C13 C14 O3 C27 -168.1(5) . . . . ?
C28 C27 O3 C14 171.9(6) . . . . ?

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
C7 H7 O1 0.98 2.63 3.232(9) 119.6 . yes
C14 H14 N2 0.98 2.52 3.453(8) 158.8 2_665 yes
C7 H7 O1 0.98 2.63 3.232(9) 119.6 . yes
C14 H14 N2 0.98 2.52 3.453(8) 158.8 2_665 yes

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043

