# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_ImQred_0m_5
_audit_block_doi                 10.5517/ccdc.csd.cc2m4p4m
_database_code_depnum_ccdc_archive 'CCDC 2417570'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University, Department of Chemistry
United States of America
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-04-27 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            'C29 H28 N2 O3'
_chemical_formula_weight         452.53

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                   13.6679(4)
_cell_length_b                   20.5349(7)
_cell_length_c                   8.6948(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.799(2)
_cell_angle_gamma                90
_cell_volume                     2359.41(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      3.3443
_cell_measurement_theta_max      79.3500

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.615706
_exptl_absorpt_correction_T_max  0.754261
_exptl_absorpt_process_details   
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            8288
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         79.510
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8288
_reflns_number_gt                6491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385(Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the real c-axis. 
The two components were integrated using Saint and 
corrected for absorption using twinabs, resulting in the 
following statistics:

    12331 data (   2595 unique ) involve domain  1 only,  mean I/sigma   6.9
    12372 data (   2576 unique ) involve domain  2 only,  mean I/sigma   5.0
    15030 data (   3383 unique ) involve   2 domains,  mean I/sigma  10.4

The exact twin matrix identified by the integration program was 
found to be: 

Twin Law, Sample 1 of 1
   Transforms h1.1(1)->h1.2(2)
     0.99987  0.00049  0.80383
     0.00137 -1.00000 -0.00049
     0.00033  0.00019 -0.99987

The structure was solved using dual methods with the 
non-overlapping reflections of both components. The structure was 
refined using the hklf 5 routine with all reflections of both 
components (including the overlapping ones), resulting in a BASF 
value of 0.364(1).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2012)).

One of the methyl groups was refined as disordered with a 30 degree 
rotation. The occupancy ratio refined to 0.62(4) to 0.38(4). The
amine hydrogen position was refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.5450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8288
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.42452(18) 0.24849(12) 0.4975(3) 0.0514(7) Uani 1 1 d . . . . .
O2 O 0.10986(15) 0.38727(10) 0.2044(3) 0.0378(5) Uani 1 1 d . . . . .
O3 O 0.34611(16) 0.47719(11) 0.5927(2) 0.0345(5) Uani 1 1 d . . . . .
N1 N 0.45640(17) 0.38140(12) 0.4872(3) 0.0282(5) Uani 1 1 d . . . . .
H1 H 0.447(2) 0.4193(17) 0.534(4) 0.034 Uiso 1 1 d . U . . .
N2 N 0.28096(17) 0.45869(11) 0.3257(3) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.5545(2) 0.35311(14) 0.5503(4) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.6119(2) 0.33041(15) 0.4499(4) 0.0304(7) Uani 1 1 d . . . . .
C3 C 0.7100(2) 0.30913(15) 0.5176(4) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.748813 0.292686 0.449898 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7533(2) 0.31097(14) 0.6802(4) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.6947(2) 0.33432(14) 0.7765(4) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.723105 0.336028 0.888159 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5954(2) 0.35544(14) 0.7153(4) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.3679(2) 0.35339(14) 0.4042(3) 0.0234(6) Uani 1 1 d . . . . .
C8 C 0.3602(2) 0.27982(15) 0.4064(4) 0.0301(7) Uani 1 1 d . . . . .
C9 C 0.2721(2) 0.24813(14) 0.2979(4) 0.0273(6) Uani 1 1 d . . . . .
C10 C 0.1901(2) 0.28560(14) 0.2183(3) 0.0265(6) Uani 1 1 d . . . . .
C11 C 0.1892(2) 0.35683(14) 0.2482(3) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.2837(2) 0.38868(13) 0.3306(3) 0.0233(6) Uani 1 1 d . . . . .
C13 C 0.5727(3) 0.3307(2) 0.2713(4) 0.0476(9) Uani 1 1 d . . . . .
H13A H 0.562978 0.375774 0.233318 0.071 Uiso 1 1 calc R U . . .
H13B H 0.508035 0.307477 0.241025 0.071 Uiso 1 1 calc R U . . .
H13C H 0.621767 0.309120 0.223571 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8608(2) 0.28744(17) 0.7493(4) 0.0396(8) Uani 1 1 d . . . . .
H14A H 0.881655 0.297739 0.863086 0.059 Uiso 0.62(4) 1 calc R U P . .
H14B H 0.906326 0.309154 0.694824 0.059 Uiso 0.62(4) 1 calc R U P . .
H14C H 0.863958 0.240235 0.734699 0.059 Uiso 0.62(4) 1 calc R U P . .
H14D H 0.886304 0.267013 0.665320 0.059 Uiso 0.38(4) 1 calc R U P . .
H14E H 0.861633 0.255597 0.833582 0.059 Uiso 0.38(4) 1 calc R U P . .
H14F H 0.904001 0.324517 0.793707 0.059 Uiso 0.38(4) 1 calc R U P . .
C15 C 0.5351(2) 0.37795(17) 0.8273(4) 0.0366(7) Uani 1 1 d . . . . .
H15A H 0.494836 0.416121 0.782315 0.055 Uiso 1 1 calc R U . . .
H15B H 0.581178 0.389533 0.929739 0.055 Uiso 1 1 calc R U . . .
H15C H 0.489960 0.342891 0.842887 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2692(2) 0.18047(15) 0.2763(4) 0.0380(8) Uani 1 1 d . . . . .
H16 H 0.324387 0.154456 0.332021 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1871(2) 0.15165(16) 0.1751(5) 0.0430(9) Uani 1 1 d . . . . .
H17 H 0.185789 0.105781 0.160415 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1062(2) 0.18926(17) 0.0941(5) 0.0425(8) Uani 1 1 d . . . . .
H18 H 0.050111 0.169074 0.022501 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1062(2) 0.25591(16) 0.1166(4) 0.0360(7) Uani 1 1 d . . . . .
H19 H 0.049542 0.281317 0.063331 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2399(2) 0.49101(13) 0.1737(3) 0.0239(6) Uani 1 1 d . . . . .
C21 C 0.1499(2) 0.52665(13) 0.1487(3) 0.0247(6) Uani 1 1 d . . . . .
C22 C 0.1141(2) 0.55637(14) 0.0010(4) 0.0274(6) Uani 1 1 d . . . . .
H22 H 0.053080 0.580773 -0.018707 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1642(2) 0.55154(15) -0.1179(4) 0.0306(7) Uani 1 1 d . . . . .
C24 C 0.2539(2) 0.51627(15) -0.0878(4) 0.0327(7) Uani 1 1 d . . . . .
H24 H 0.289302 0.513097 -0.168359 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2931(2) 0.48553(14) 0.0574(4) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.3117(2) 0.49693(15) 0.4561(3) 0.0271(6) Uani 1 1 d . . . . .
H26 H 0.306210 0.542723 0.440757 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0926(2) 0.53430(15) 0.2739(4) 0.0300(6) Uani 1 1 d . . . . .
H27A H 0.021954 0.545176 0.222998 0.045 Uiso 1 1 calc R U . . .
H27B H 0.123166 0.569276 0.347156 0.045 Uiso 1 1 calc R U . . .
H27C H 0.095388 0.493432 0.333023 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1228(3) 0.58435(19) -0.2774(4) 0.0457(9) Uani 1 1 d . . . . .
H28A H 0.177884 0.606699 -0.309339 0.069 Uiso 1 1 calc R U . . .
H28B H 0.070953 0.616091 -0.268768 0.069 Uiso 1 1 calc R U . . .
H28C H 0.092897 0.551492 -0.357362 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3919(2) 0.44930(17) 0.0872(4) 0.0369(7) Uani 1 1 d . . . . .
H29A H 0.379011 0.402335 0.085574 0.055 Uiso 1 1 calc R U . . .
H29B H 0.435152 0.461720 0.191339 0.055 Uiso 1 1 calc R U . . .
H29C H 0.425975 0.460279 0.004159 0.055 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
O1 C8 1.208(3) . ?
O2 C11 1.225(3) . ?
O3 C26 1.229(4) . ?
N1 C7 1.367(3) . ?
N1 C1 1.436(3) . ?
N1 H1 0.90(3) . ?
N2 C26 1.355(4) . ?
N2 C12 1.439(3) . ?
N2 C20 1.457(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.390(4) . ?
C2 C13 1.508(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C14 1.518(4) . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.500(4) . ?
C7 C12 1.372(4) . ?
C7 C8 1.515(4) . ?
C8 C9 1.477(4) . ?
C9 C10 1.390(4) . ?
C9 C16 1.401(4) . ?
C10 C19 1.397(4) . ?
C10 C11 1.486(4) . ?
C11 C12 1.462(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.371(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.393(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.394(4) . ?
C21 C27 1.502(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C28 1.515(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C29 1.506(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C7 N1 C1 130.2(2) . . ?
C7 N1 H1 113(2) . . ?
C1 N1 H1 113(2) . . ?
C26 N2 C12 123.7(2) . . ?
C26 N2 C20 117.4(2) . . ?
C12 N2 C20 118.9(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 121.1(3) . . ?
C6 C1 N1 117.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C13 119.2(3) . . ?
C1 C2 C13 122.3(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C14 121.5(3) . . ?
C3 C4 C14 120.9(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C15 119.4(3) . . ?
C1 C6 C15 122.3(3) . . ?
N1 C7 C12 123.2(3) . . ?
N1 C7 C8 117.9(2) . . ?
C12 C7 C8 118.7(2) . . ?
O1 C8 C9 121.5(3) . . ?
O1 C8 C7 119.9(3) . . ?
C9 C8 C7 118.7(2) . . ?
C10 C9 C16 119.4(3) . . ?
C10 C9 C8 119.7(3) . . ?
C16 C9 C8 120.9(3) . . ?
C9 C10 C19 120.1(3) . . ?
C9 C10 C11 119.9(2) . . ?
C19 C10 C11 119.9(3) . . ?
O2 C11 C12 121.7(3) . . ?
O2 C11 C10 119.6(3) . . ?
C12 C11 C10 118.7(2) . . ?
C7 C12 N2 123.7(2) . . ?
C7 C12 C11 121.5(2) . . ?
N2 C12 C11 114.8(2) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C4 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C4 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C9 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C9 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C10 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C10 C19 H19 120.3 . . ?
C25 C20 C21 122.1(3) . . ?
C25 C20 N2 118.1(2) . . ?
C21 C20 N2 119.9(2) . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 C27 119.7(3) . . ?
C20 C21 C27 122.9(3) . . ?
C23 C22 C21 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C28 120.8(3) . . ?
C24 C23 C28 120.6(3) . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 118.1(3) . . ?
C24 C25 C29 120.1(3) . . ?
C20 C25 C29 121.8(3) . . ?
O3 C26 N2 125.3(3) . . ?
O3 C26 H26 117.3 . . ?
N2 C26 H26 117.3 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C7 N1 C1 C2 68.3(4) . . . . ?
C7 N1 C1 C6 -118.4(3) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
N1 C1 C2 C3 174.1(3) . . . . ?
C6 C1 C2 C13 -176.4(3) . . . . ?
N1 C1 C2 C13 -3.4(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C13 C2 C3 C4 176.2(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C14 -179.8(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C14 C4 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C15 177.9(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
N1 C1 C6 C5 -173.4(3) . . . . ?
C2 C1 C6 C15 -178.4(3) . . . . ?
N1 C1 C6 C15 8.3(4) . . . . ?
C1 N1 C7 C12 -169.7(3) . . . . ?
C1 N1 C7 C8 15.9(5) . . . . ?
N1 C7 C8 O1 10.6(5) . . . . ?
C12 C7 C8 O1 -164.1(3) . . . . ?
N1 C7 C8 C9 -170.5(3) . . . . ?
C12 C7 C8 C9 14.8(4) . . . . ?
O1 C8 C9 C10 167.2(3) . . . . ?
C7 C8 C9 C10 -11.7(4) . . . . ?
O1 C8 C9 C16 -11.6(5) . . . . ?
C7 C8 C9 C16 169.6(3) . . . . ?
C16 C9 C10 C19 -0.6(5) . . . . ?
C8 C9 C10 C19 -179.4(3) . . . . ?
C16 C9 C10 C11 176.0(3) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C9 C10 C11 O2 -165.1(3) . . . . ?
C19 C10 C11 O2 11.5(5) . . . . ?
C9 C10 C11 C12 14.5(4) . . . . ?
C19 C10 C11 C12 -168.9(3) . . . . ?
N1 C7 C12 N2 3.4(5) . . . . ?
C8 C7 C12 N2 177.8(3) . . . . ?
N1 C7 C12 C11 -177.5(3) . . . . ?
C8 C7 C12 C11 -3.2(4) . . . . ?
C26 N2 C12 C7 -51.1(4) . . . . ?
C20 N2 C12 C7 131.0(3) . . . . ?
C26 N2 C12 C11 129.8(3) . . . . ?
C20 N2 C12 C11 -48.1(3) . . . . ?
O2 C11 C12 C7 168.3(3) . . . . ?
C10 C11 C12 C7 -11.4(4) . . . . ?
O2 C11 C12 N2 -12.6(4) . . . . ?
C10 C11 C12 N2 167.8(2) . . . . ?
C10 C9 C16 C17 1.3(5) . . . . ?
C8 C9 C16 C17 -179.9(3) . . . . ?
C9 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C17 C18 C19 C10 2.0(6) . . . . ?
C9 C10 C19 C18 -1.0(5) . . . . ?
C11 C10 C19 C18 -177.6(3) . . . . ?
C26 N2 C20 C25 114.9(3) . . . . ?
C12 N2 C20 C25 -67.1(3) . . . . ?
C26 N2 C20 C21 -64.6(3) . . . . ?
C12 N2 C20 C21 113.4(3) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
N2 C20 C21 C22 -179.8(2) . . . . ?
C25 C20 C21 C27 -178.7(3) . . . . ?
N2 C20 C21 C27 0.8(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C27 C21 C22 C23 179.3(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C22 C23 C28 179.8(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C28 C23 C24 C25 -179.7(3) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C23 C24 C25 C29 -178.3(3) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
N2 C20 C25 C24 179.9(2) . . . . ?
C21 C20 C25 C29 177.6(3) . . . . ?
N2 C20 C25 C29 -1.9(4) . . . . ?
C12 N2 C26 O3 0.7(5) . . . . ?
C20 N2 C26 O3 178.6(3) . . . . ?

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
N1 H1 O3 0.90(3) 1.99(3) 2.773(3) 145(3) . yes
C26 H26 C6 0.95 2.99 3.741(4) 136.6 3_666 yes

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057



