# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1_a
_audit_block_doi                 10.5517/ccdc.csd.cc2kvkhh
_database_code_depnum_ccdc_archive 'CCDC 2379017'
loop_
_audit_author_name
_audit_author_address
'Zhi-Llin Ren'
;Hubei University of Arts and Science
China
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 N3 O'
_chemical_formula_weight         425.56

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.328(11)
_cell_length_b                   11.331(10)
_cell_length_c                   19.416(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.49(2)
_cell_angle_gamma                90
_cell_volume                     2492(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2734
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      20.25

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27496
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.542
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4352
_reflns_number_gt                1865
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1360P)²] 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         4352
_refine_ls_number_parameters     302
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.2143
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2607
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_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 0.5617(3) 0.8066(2) 0.40469(14) 0.0696(13) Uani 1 1 d G . . . .
H1 H 0.5062 0.8528 0.3816 0.084 Uiso 1 1 calc R U . . .
C6 C 0.52551(19) 0.7090(2) 0.44235(15) 0.0531(10) Uani 1 1 d G . . . .
C5 C 0.6085(3) 0.6400(2) 0.47686(15) 0.0713(13) Uani 1 1 d G . . . .
H5 H 0.5843 0.5747 0.5021 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7276(2) 0.6687(3) 0.47371(18) 0.0919(16) Uani 1 1 d G . . . .
H4 H 0.7831 0.6226 0.4968 0.110 Uiso 1 1 calc R U . . .
C3 C 0.7638(2) 0.7664(3) 0.43604(19) 0.0875(15) Uani 1 1 d G . . . .
H3 H 0.8435 0.7856 0.4339 0.105 Uiso 1 1 calc R U . . .
C2 C 0.6808(3) 0.8353(2) 0.40153(16) 0.0843(14) Uani 1 1 d G . . . .
H2 H 0.7050 0.9007 0.3763 0.101 Uiso 1 1 calc R U . . .
C7 C 0.4008(3) 0.6737(3) 0.4395(2) 0.0534(10) Uani 1 1 d . . . . .
C8 C 0.3527(3) 0.6017(3) 0.3897(2) 0.0509(10) Uani 1 1 d . . . . .
C9 C 0.2337(3) 0.5822(3) 0.4070(2) 0.0509(10) Uani 1 1 d . . . . .
C10 C 0.2135(3) 0.6431(3) 0.4666(2) 0.0540(10) Uani 1 1 d . . . . .
C11 C 0.1053(4) 0.6450(4) 0.5014(2) 0.0621(12) Uani 1 1 d . . . . .
C12 C 0.3251(4) 0.7682(4) 0.5537(2) 0.0711(13) Uani 1 1 d . . . . .
C13 C 0.4393(5) 0.8356(6) 0.5608(4) 0.153(3) Uani 1 1 d . . . . .
H13A H 0.4346 0.8883 0.5993 0.230 Uiso 1 1 calc R U . . .
H13B H 0.4527 0.8802 0.5195 0.230 Uiso 1 1 calc R U . . .
H13C H 0.5032 0.7812 0.5679 0.230 Uiso 1 1 calc R U . . .
C14 C 0.3081(7) 0.6827(5) 0.6117(3) 0.136(3) Uani 1 1 d . . . . .
H14A H 0.3672 0.6222 0.6095 0.204 Uiso 1 1 calc R U . . .
H14B H 0.2312 0.6475 0.6080 0.204 Uiso 1 1 calc R U . . .
H14C H 0.3149 0.7236 0.6549 0.204 Uiso 1 1 calc R U . . .
C15 C 0.2275(5) 0.8591(4) 0.5546(3) 0.0998(17) Uani 1 1 d . . . . .
H15A H 0.2276 0.8987 0.5983 0.150 Uiso 1 1 calc R U . . .
H15B H 0.1528 0.8207 0.5475 0.150 Uiso 1 1 calc R U . . .
H15C H 0.2401 0.9156 0.5186 0.150 Uiso 1 1 calc R U . . .
C16 C 0.0872(3) 0.5496(4) 0.3115(2) 0.0702(12) Uani 1 1 d D U . . .
C20 C 0.4122(3) 0.5413(3) 0.33514(19) 0.0539(11) Uani 1 1 d . . . . .
H20 H 0.3761 0.4718 0.3206 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5107(4) 0.5688(4) 0.3022(2) 0.0637(12) Uani 1 1 d . . . . .
H21 H 0.5486 0.6395 0.3125 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5610(4) 0.4908(4) 0.2500(2) 0.0607(11) Uani 1 1 d . . . . .
C23 C 0.6561(2) 0.5345(3) 0.20577(13) 0.0567(11) Uani 1 1 d G . . . .
C28 C 0.7243(3) 0.4523(2) 0.17089(17) 0.0748(13) Uani 1 1 d G . . . .
H28 H 0.7105 0.3721 0.1769 0.090 Uiso 1 1 calc R U . . .
C27 C 0.8131(3) 0.4900(4) 0.12709(16) 0.0953(16) Uani 1 1 d G . . . .
H27 H 0.8587 0.4350 0.1038 0.114 Uiso 1 1 calc R U . . .
C26 C 0.8338(3) 0.6099(4) 0.11818(16) 0.1034(18) Uani 1 1 d G . . . .
H26 H 0.8932 0.6352 0.0889 0.124 Uiso 1 1 calc R U . . .
C25 C 0.7656(3) 0.6922(3) 0.15305(19) 0.0939(16) Uani 1 1 d G . . . .
H25 H 0.7794 0.7724 0.1471 0.113 Uiso 1 1 calc R U . . .
C24 C 0.6768(3) 0.6545(2) 0.19685(16) 0.0729(13) Uani 1 1 d G . . . .
H24 H 0.6312 0.7095 0.2202 0.087 Uiso 1 1 calc R U . . .
C17A C 0.1577(15) 0.517(2) 0.2481(8) 0.101(5) Uani 0.292(11) 1 d D U P A 1
H17A H 0.2376 0.5441 0.2537 0.152 Uiso 0.292(11) 1 calc R U P A 1
H17B H 0.1230 0.5542 0.2083 0.152 Uiso 0.292(11) 1 calc R U P A 1
H17C H 0.1571 0.4332 0.2421 0.152 Uiso 0.292(11) 1 calc R U P A 1
C18A C -0.0316(12) 0.4830(19) 0.3110(11) 0.099(5) Uani 0.292(11) 1 d D U P A 1
H18A H -0.0175 0.4000 0.3165 0.148 Uiso 0.292(11) 1 calc R U P A 1
H18B H -0.0718 0.4968 0.2681 0.148 Uiso 0.292(11) 1 calc R U P A 1
H18C H -0.0795 0.5109 0.3482 0.148 Uiso 0.292(11) 1 calc R U P A 1
C19A C 0.063(2) 0.6829(8) 0.3139(12) 0.110(5) Uani 0.292(11) 1 d D U P A 1
H19A H 0.0517 0.7070 0.3608 0.165 Uiso 0.292(11) 1 calc R U P A 1
H19B H -0.0070 0.7003 0.2875 0.165 Uiso 0.292(11) 1 calc R U P A 1
H19C H 0.1287 0.7247 0.2949 0.165 Uiso 0.292(11) 1 calc R U P A 1
C17B C 0.1682(7) 0.6049(10) 0.2580(4) 0.106(3) Uani 0.708(11) 1 d D U P A 2
H17D H 0.2033 0.6752 0.2766 0.159 Uiso 0.708(11) 1 calc R U P A 2
H17E H 0.1231 0.6243 0.2175 0.159 Uiso 0.708(11) 1 calc R U P A 2
H17F H 0.2292 0.5498 0.2462 0.159 Uiso 0.708(11) 1 calc R U P A 2
C18B C 0.0254(10) 0.4410(6) 0.2828(5) 0.118(3) Uani 0.708(11) 1 d D U P A 2
H18D H 0.0809 0.3942 0.2575 0.177 Uiso 0.708(11) 1 calc R U P A 2
H18E H -0.0378 0.4649 0.2526 0.177 Uiso 0.708(11) 1 calc R U P A 2
H18F H -0.0059 0.3952 0.3200 0.177 Uiso 0.708(11) 1 calc R U P A 2
C19B C -0.0042(8) 0.6416(9) 0.3346(4) 0.106(3) Uani 0.708(11) 1 d D U P A 2
H19D H -0.0551 0.6071 0.3684 0.159 Uiso 0.708(11) 1 calc R U P A 2
H19E H -0.0504 0.6666 0.2956 0.159 Uiso 0.708(11) 1 calc R U P A 2
H19F H 0.0358 0.7084 0.3543 0.159 Uiso 0.708(11) 1 calc R U P A 2
N1 N 0.1530(3) 0.5086(3) 0.37242(15) 0.0576(9) Uani 1 1 d . U . . .
H1A H 0.1420 0.4379 0.3872 0.069 Uiso 1 1 calc R U . . .
N2 N 0.3168(3) 0.7002(3) 0.48751(17) 0.0575(9) Uani 1 1 d . . . . .
N3 N 0.0142(4) 0.6417(4) 0.5265(2) 0.0845(12) Uani 1 1 d . . . . .
O1 O 0.5255(3) 0.3895(3) 0.24359(15) 0.0842(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 C6 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C6 C5 1.3900 . ?
C6 C7 1.469(4) . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C7 N2 1.370(5) . ?
C7 C8 1.374(5) . ?
C8 C9 1.410(5) . ?
C8 C20 1.434(5) . ?
C9 C10 1.368(5) . ?
C9 N1 1.404(5) . ?
C10 N2 1.395(5) . ?
C10 C11 1.404(6) . ?
C11 N3 1.146(5) . ?
C12 C14 1.500(7) . ?
C12 N2 1.502(5) . ?
C12 C13 1.506(7) . ?
C12 C15 1.511(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.468(5) . ?
C16 C17A 1.519(8) . ?
C16 C17B 1.527(6) . ?
C16 C19A 1.536(8) . ?
C16 C18A 1.543(8) . ?
C16 C18B 1.520(6) . ?
C16 C19B 1.539(6) . ?
C20 C21 1.328(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.463(6) . ?
C21 H21 0.9300 . ?
C22 O1 1.223(5) . ?
C22 C23 1.470(5) . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 C27 1.3900 . ?
C28 H28 0.9300 . ?
C27 C26 1.3900 . ?
C27 H27 0.9300 . ?
C26 C25 1.3900 . ?
C26 H26 0.9300 . ?
C25 C24 1.3900 . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
N1 H1A 0.8600 . ?

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
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.7(2) . . ?
C1 C6 C7 119.0(2) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N2 C7 C8 109.6(3) . . ?
N2 C7 C6 126.0(3) . . ?
C8 C7 C6 124.2(4) . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 C20 128.1(4) . . ?
C9 C8 C20 123.9(4) . . ?
C10 C9 N1 126.3(4) . . ?
C10 C9 C8 106.8(3) . . ?
N1 C9 C8 126.8(3) . . ?
C9 C10 N2 109.5(3) . . ?
C9 C10 C11 124.5(4) . . ?
N2 C10 C11 125.9(4) . . ?
N3 C11 C10 175.5(5) . . ?
C14 C12 N2 107.7(4) . . ?
C14 C12 C13 112.1(5) . . ?
N2 C12 C13 112.7(4) . . ?
C14 C12 C15 109.4(4) . . ?
N2 C12 C15 108.6(4) . . ?
C13 C12 C15 106.3(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17A 108.1(8) . . ?
N1 C16 C17B 112.0(4) . . ?
N1 C16 C19A 112.2(8) . . ?
C17A C16 C19A 110.9(7) . . ?
N1 C16 C18A 106.7(8) . . ?
C17A C16 C18A 110.0(6) . . ?
C19A C16 C18A 108.9(6) . . ?
N1 C16 C18B 105.6(4) . . ?
C17B C16 C18B 111.1(4) . . ?
N1 C16 C19B 108.6(4) . . ?
C17B C16 C19B 109.3(4) . . ?
C18B C16 C19B 110.3(4) . . ?
C21 C20 C8 130.2(4) . . ?
C21 C20 H20 114.9 . . ?
C8 C20 H20 114.9 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
O1 C22 C21 120.6(4) . . ?
O1 C22 C23 119.9(4) . . ?
C21 C22 C23 119.5(4) . . ?
C28 C23 C24 120.0 . . ?
C28 C23 C22 118.2(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C28 C27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C9 N1 C16 121.4(3) . . ?
C9 N1 H1A 119.3 . . ?
C16 N1 H1A 119.3 . . ?
C7 N2 C10 106.6(3) . . ?
C7 N2 C12 131.0(3) . . ?
C10 N2 C12 122.3(3) . . ?

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
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -174.1(3) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C4 174.0(3) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C5 C6 C7 N2 87.2(4) . . . . ?
C1 C6 C7 N2 -98.7(4) . . . . ?
C5 C6 C7 C8 -88.4(4) . . . . ?
C1 C6 C7 C8 85.7(4) . . . . ?
N2 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C9 176.2(3) . . . . ?
N2 C7 C8 C20 -171.4(4) . . . . ?
C6 C7 C8 C20 4.8(6) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C20 C8 C9 C10 172.0(4) . . . . ?
C7 C8 C9 N1 -176.2(3) . . . . ?
C20 C8 C9 N1 -4.3(6) . . . . ?
N1 C9 C10 N2 176.1(3) . . . . ?
C8 C9 C10 N2 -0.2(4) . . . . ?
N1 C9 C10 C11 -2.8(6) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C7 C8 C20 C21 -28.5(7) . . . . ?
C9 C8 C20 C21 161.4(4) . . . . ?
C8 C20 C21 C22 176.3(4) . . . . ?
C20 C21 C22 O1 -12.5(6) . . . . ?
C20 C21 C22 C23 168.3(4) . . . . ?
O1 C22 C23 C28 -16.9(5) . . . . ?
C21 C22 C23 C28 162.3(3) . . . . ?
O1 C22 C23 C24 161.4(3) . . . . ?
C21 C22 C23 C24 -19.4(4) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 178.3(3) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C10 C9 N1 C16 100.6(5) . . . . ?
C8 C9 N1 C16 -83.9(5) . . . . ?
C17A C16 N1 C9 91.8(11) . . . . ?
C17B C16 N1 C9 50.3(6) . . . . ?
C19A C16 N1 C9 -30.8(12) . . . . ?
C18A C16 N1 C9 -150.0(10) . . . . ?
C18B C16 N1 C9 171.3(6) . . . . ?
C19B C16 N1 C9 -70.5(6) . . . . ?
C8 C7 N2 C10 -0.1(4) . . . . ?
C6 C7 N2 C10 -176.3(3) . . . . ?
C8 C7 N2 C12 175.7(4) . . . . ?
C6 C7 N2 C12 -0.4(6) . . . . ?
C9 C10 N2 C7 0.2(4) . . . . ?
C11 C10 N2 C7 179.1(4) . . . . ?
C9 C10 N2 C12 -176.1(3) . . . . ?
C11 C10 N2 C12 2.9(6) . . . . ?
C14 C12 N2 C7 -111.6(5) . . . . ?
C13 C12 N2 C7 12.5(7) . . . . ?
C15 C12 N2 C7 130.0(4) . . . . ?
C14 C12 N2 C10 63.7(5) . . . . ?
C13 C12 N2 C10 -172.2(5) . . . . ?
C15 C12 N2 C10 -54.7(5) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.047



