# 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_s1
_audit_block_doi                 10.5517/ccdc.csd.cc2qhdwj
_database_code_depnum_ccdc_archive 'CCDC 2517258'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2026-rjrnl 2026
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2026-01-06 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_s1                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: This is due to disorder of a large fraction of the main moiety.
;
# end Validation Reply Form    
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H19 N O2'
_chemical_formula_sum            'C15 H19 N O2'
_chemical_formula_weight         245.31

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           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                   21.1835(3)
_cell_length_b                   4.85638(4)
_cell_length_c                   13.24574(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.0712(12)
_cell_angle_gamma                90
_cell_volume                     1327.35(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27486
_cell_measurement_theta_min      4.2430
_cell_measurement_theta_max      79.8060

_exptl_crystal_description       tablet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: This is due to disorder of a large fraction of the main moiety. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39326
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         80.371
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2894
_reflns_number_gt                2711
_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       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0881P)²+0.7576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2894
_refine_ls_number_parameters     232
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.028
_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
O1 O 0.29999(5) 0.4782(2) 0.88175(8) 0.0348(3) Uani 1 1 d . . . . .
O2 O 0.25537(6) 0.0934(2) 0.79907(9) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.21743(7) 0.5197(3) 0.74652(11) 0.0400(4) Uani 1 1 d . . . . .
H1 H 0.2257(10) 0.682(5) 0.7593(17) 0.048 Uiso 1 1 d . U . . .
C1 C 0.25700(7) 0.3424(3) 0.80753(11) 0.0315(3) Uani 1 1 d . . . . .
C9 C 0.34794(7) 0.3106(3) 0.95030(12) 0.0348(4) Uani 1 1 d . . . . .
H9A H 0.380823 0.242998 0.913747 0.042 Uiso 1 1 calc R U . . .
H9B H 0.327110 0.150169 0.975524 0.042 Uiso 1 1 calc R U . . .
C10 C 0.37861(7) 0.4936(3) 1.03876(12) 0.0313(3) Uani 1 1 d . . . . .
C11 C 0.43034(7) 0.6641(3) 1.03224(12) 0.0361(4) Uani 1 1 d . . . . .
H11 H 0.447534 0.659309 0.971942 0.043 Uiso 1 1 calc R U . . .
C12 C 0.45704(8) 0.8406(4) 1.11270(14) 0.0414(4) Uani 1 1 d . . . . .
H12 H 0.492434 0.955592 1.107444 0.050 Uiso 1 1 calc R U . . .
C13 C 0.43231(8) 0.8498(4) 1.20053(13) 0.0411(4) Uani 1 1 d . . . . .
H13 H 0.450569 0.971561 1.255512 0.049 Uiso 1 1 calc R U . . .
C14 C 0.38099(8) 0.6818(4) 1.20849(12) 0.0396(4) Uani 1 1 d . . . . .
H14 H 0.363905 0.688089 1.268876 0.047 Uiso 1 1 calc R U . . .
C15 C 0.35453(7) 0.5043(3) 1.12817(12) 0.0358(4) Uani 1 1 d . . . . .
H15 H 0.319465 0.388236 1.134175 0.043 Uiso 1 1 calc R U . . .
C2' C 0.1707(6) 0.441(4) 0.6587(16) 0.057(4) Uani 0.493(5) 1 d D . P A 2
H2' H 0.166433 0.236622 0.664508 0.068 Uiso 0.493(5) 1 calc R U P A 2
C3' C 0.10565(19) 0.5529(9) 0.6562(3) 0.0490(11) Uani 0.493(5) 1 d D . P A 2
C4' C 0.0738(3) 0.7111(13) 0.5799(5) 0.0596(14) Uani 0.493(5) 1 d D . P A 2
H4' H 0.032258 0.777577 0.583880 0.072 Uiso 0.493(5) 1 calc R U P A 2
C5' C 0.0997(3) 0.7909(16) 0.4877(6) 0.093(2) Uani 0.493(5) 1 d D . P A 2
H5'A H 0.094592 0.991852 0.476277 0.112 Uiso 0.493(5) 1 calc R U P A 2
H5'B H 0.074484 0.696334 0.425342 0.112 Uiso 0.493(5) 1 calc R U P A 2
C6' C 0.1705(5) 0.715(3) 0.5032(8) 0.214(9) Uani 0.493(5) 1 d D . P A 2
H6'A H 0.180440 0.699913 0.433919 0.256 Uiso 0.493(5) 1 calc R U P A 2
H6'B H 0.196421 0.870223 0.539409 0.256 Uiso 0.493(5) 1 calc R U P A 2
C7' C 0.1908(3) 0.489(2) 0.5545(5) 0.109(3) Uani 0.493(5) 1 d D . P A 2
H7'A H 0.238714 0.487555 0.568572 0.131 Uiso 0.493(5) 1 calc R U P A 2
H7'B H 0.175143 0.330875 0.508619 0.131 Uiso 0.493(5) 1 calc R U P A 2
C8' C 0.0808(4) 0.486(2) 0.7507(5) 0.104(3) Uani 0.493(5) 1 d D . P A 2
H8'A H 0.099850 0.613302 0.806688 0.157 Uiso 0.493(5) 1 calc R U P A 2
H8'B H 0.092834 0.296664 0.772519 0.157 Uiso 0.493(5) 1 calc R U P A 2
H8'C H 0.033521 0.504141 0.734546 0.157 Uiso 0.493(5) 1 calc R U P A 2
C2 C 0.1594(6) 0.415(3) 0.6678(15) 0.041(2) Uani 0.507(5) 1 d D . P A 1
H2 H 0.168853 0.224145 0.647220 0.049 Uiso 0.507(5) 1 calc R U P A 1
C3 C 0.14813(16) 0.5928(7) 0.5748(3) 0.0419(9) Uani 0.507(5) 1 d D . P A 1
C4 C 0.0953(2) 0.7479(11) 0.5449(5) 0.0517(12) Uani 0.507(5) 1 d D . P A 1
H4 H 0.089863 0.844779 0.481158 0.062 Uiso 0.507(5) 1 calc R U P A 1
C5 C 0.0443(3) 0.7786(13) 0.6054(4) 0.0766(16) Uani 0.507(5) 1 d D . P A 1
H5A H 0.005448 0.671751 0.571574 0.092 Uiso 0.507(5) 1 calc R U P A 1
H5B H 0.031629 0.974681 0.606281 0.092 Uiso 0.507(5) 1 calc R U P A 1
C6 C 0.0689(3) 0.6765(15) 0.7170(5) 0.0778(17) Uani 0.507(5) 1 d D . P A 1
H6A H 0.100862 0.808971 0.756027 0.093 Uiso 0.507(5) 1 calc R U P A 1
H6B H 0.032292 0.664174 0.751813 0.093 Uiso 0.507(5) 1 calc R U P A 1
C7 C 0.0994(2) 0.4048(12) 0.7170(5) 0.0632(13) Uani 0.507(5) 1 d D . P A 1
H7A H 0.067260 0.273415 0.677751 0.076 Uiso 0.507(5) 1 calc R U P A 1
H7B H 0.112885 0.337050 0.789207 0.076 Uiso 0.507(5) 1 calc R U P A 1
C8 C 0.1987(3) 0.5767(15) 0.5137(4) 0.0693(16) Uani 0.507(5) 1 d D . P A 1
H8A H 0.241326 0.610099 0.559381 0.104 Uiso 0.507(5) 1 calc R U P A 1
H8B H 0.190142 0.716157 0.458847 0.104 Uiso 0.507(5) 1 calc R U P A 1
H8C H 0.198017 0.393346 0.482644 0.104 Uiso 0.507(5) 1 calc R U P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3513(18) . ?
O1 C9 1.4496(17) . ?
O2 C1 1.2140(19) . ?
N1 C1 1.338(2) . ?
N1 C2' 1.400(19) . ?
N1 C2 1.509(17) . ?
N1 H1 0.82(2) . ?
C9 C10 1.497(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.392(2) . ?
C10 C15 1.392(2) . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C2' C3' 1.475(14) . ?
C2' C7' 1.55(2) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.327(7) . ?
C3' C8' 1.498(7) . ?
C4' C5' 1.498(8) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.512(10) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' C7' 1.310(10) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C2 C3 1.479(13) . ?
C2 C7 1.555(17) . ?
C2 H2 1.0000 . ?
C3 C4 1.332(6) . ?
C3 C8 1.483(6) . ?
C4 C5 1.492(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.535(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.468(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C1 O1 C9 116.30(12) . . ?
C1 N1 C2' 123.7(6) . . ?
C1 N1 C2 120.1(5) . . ?
C1 N1 H1 114.9(16) . . ?
C2' N1 H1 120.9(17) . . ?
C2 N1 H1 124.8(17) . . ?
O2 C1 N1 125.75(15) . . ?
O2 C1 O1 123.63(14) . . ?
N1 C1 O1 110.62(13) . . ?
O1 C9 C10 105.99(11) . . ?
O1 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O1 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C15 118.42(15) . . ?
C11 C10 C9 120.87(14) . . ?
C15 C10 C9 120.67(14) . . ?
C12 C11 C10 120.71(15) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.12(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.02(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.81(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 120.92(15) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
N1 C2' C3' 113.5(16) . . ?
N1 C2' C7' 114.4(10) . . ?
C3' C2' C7' 111.5(8) . . ?
N1 C2' H2' 105.5 . . ?
C3' C2' H2' 105.5 . . ?
C7' C2' H2' 105.5 . . ?
C4' C3' C2' 122.8(8) . . ?
C4' C3' C8' 123.2(6) . . ?
C2' C3' C8' 113.8(8) . . ?
C3' C4' C5' 123.6(6) . . ?
C3' C4' H4' 118.2 . . ?
C5' C4' H4' 118.2 . . ?
C4' C5' C6' 111.2(5) . . ?
C4' C5' H5'A 109.4 . . ?
C6' C5' H5'A 109.4 . . ?
C4' C5' H5'B 109.4 . . ?
C6' C5' H5'B 109.4 . . ?
H5'A C5' H5'B 108.0 . . ?
C7' C6' C5' 118.2(8) . . ?
C7' C6' H6'A 107.8 . . ?
C5' C6' H6'A 107.8 . . ?
C7' C6' H6'B 107.8 . . ?
C5' C6' H6'B 107.8 . . ?
H6'A C6' H6'B 107.1 . . ?
C6' C7' C2' 117.7(8) . . ?
C6' C7' H7'A 107.9 . . ?
C2' C7' H7'A 107.9 . . ?
C6' C7' H7'B 107.9 . . ?
C2' C7' H7'B 107.9 . . ?
H7'A C7' H7'B 107.2 . . ?
C3' C8' H8'A 109.5 . . ?
C3' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C3' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C3 C2 N1 109.4(9) . . ?
C3 C2 C7 112.0(7) . . ?
N1 C2 C7 109.7(14) . . ?
C3 C2 H2 108.5 . . ?
N1 C2 H2 108.5 . . ?
C7 C2 H2 108.5 . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 C8 121.9(5) . . ?
C2 C3 C8 115.1(7) . . ?
C3 C4 C5 123.9(5) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C6 110.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 110.1(5) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C2 111.8(7) . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C2' N1 C1 O2 -4.6(9) . . . . ?
C2 N1 C1 O2 8.7(9) . . . . ?
C2' N1 C1 O1 175.6(9) . . . . ?
C2 N1 C1 O1 -171.2(9) . . . . ?
C9 O1 C1 O2 3.1(2) . . . . ?
C9 O1 C1 N1 -177.07(13) . . . . ?
C1 O1 C9 C10 -166.81(12) . . . . ?
O1 C9 C10 C11 -85.54(16) . . . . ?
O1 C9 C10 C15 92.20(16) . . . . ?
C15 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C11 C12 177.58(14) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C10 -0.5(2) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
C9 C10 C15 C14 -177.26(14) . . . . ?
C1 N1 C2' C3' 129.4(7) . . . . ?
C1 N1 C2' C7' -101.1(9) . . . . ?
N1 C2' C3' C4' 121.3(9) . . . . ?
C7' C2' C3' C4' -9.6(18) . . . . ?
N1 C2' C3' C8' -55.1(12) . . . . ?
C7' C2' C3' C8' 173.9(10) . . . . ?
C2' C3' C4' C5' 0.7(13) . . . . ?
C8' C3' C4' C5' 176.8(7) . . . . ?
C3' C4' C5' C6' -10.9(12) . . . . ?
C4' C5' C6' C7' 35.1(15) . . . . ?
C5' C6' C7' C2' -47.7(17) . . . . ?
N1 C2' C7' C6' -96.9(13) . . . . ?
C3' C2' C7' C6' 33.6(18) . . . . ?
C1 N1 C2 C3 -145.6(7) . . . . ?
C1 N1 C2 C7 91.2(10) . . . . ?
N1 C2 C3 C4 -114.9(8) . . . . ?
C7 C2 C3 C4 7.0(18) . . . . ?
N1 C2 C3 C8 67.8(14) . . . . ?
C7 C2 C3 C8 -170.3(9) . . . . ?
C2 C3 C4 C5 5.1(12) . . . . ?
C8 C3 C4 C5 -177.8(5) . . . . ?
C3 C4 C5 C6 15.4(8) . . . . ?
C4 C5 C6 C7 -48.3(7) . . . . ?
C5 C6 C7 C2 62.0(10) . . . . ?
C3 C2 C7 C6 -40.8(16) . . . . ?
N1 C2 C7 C6 80.9(8) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.047

