# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sqd
_database_code_depnum_ccdc_archive 'CCDC 2085715'
loop_
_audit_author_name
_audit_author_address
'Neil Champness'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 N2 O4'
_chemical_formula_sum            'C21 H22 N2 O4'
_chemical_formula_weight         366.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           112
_space_group_name_H-M_alt        'P -4 2 c'
_space_group_name_Hall           'P -4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-y, -x, z+1/2'
'y, x, z+1/2'

_cell_length_a                   15.7322(5)
_cell_length_b                   15.7322(5)
_cell_length_c                   15.2594(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3776.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.4850
_cell_measurement_theta_min      4.0000
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11149
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.581
_diffrn_reflns_theta_min         3.974
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.788
_reflns_number_gt                2461
_reflns_number_total             3570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 776 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+0.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.5737(6) -0.9592(5) -0.3735(5) 0.117(2) Uani 1 1 d . . . . .
H1 H -0.584743 -0.966236 -0.320084 0.141 Uiso 1 1 calc R U . . .
O2 O -0.2958(3) -0.7477(3) -0.3159(3) 0.0595(12) Uani 1 1 d . . . . .
O3 O -0.3870(3) -0.4767(3) -0.3555(3) 0.0552(11) Uani 1 1 d . . . . .
O4 O -0.1371(4) -0.1434(4) -0.5119(4) 0.0892(18) Uani 1 1 d . . . . .
N1 N -0.1282(3) -0.2987(3) -0.4174(3) 0.0511(12) Uani 1 1 d . . . . .
N6 N -0.3414(3) -0.6131(3) -0.3393(3) 0.0466(11) Uani 1 1 d . . . . .
C1 C -0.5889(8) -0.8753(6) -0.3963(10) 0.121(4) Uani 1 1 d . . . . .
H1A H -0.634476 -0.853188 -0.357766 0.145 Uiso 1 1 calc R U . . .
H1B H -0.610857 -0.874294 -0.457043 0.145 Uiso 1 1 calc R U . . .
C2 C -0.5202(7) -0.8199(8) -0.3914(8) 0.111(3) Uani 1 1 d . . . . .
H2A H -0.474847 -0.840512 -0.431016 0.133 Uiso 1 1 calc R U . . .
H2B H -0.497451 -0.820731 -0.330929 0.133 Uiso 1 1 calc R U . . .
C3 C -0.5432(4) -0.7245(5) -0.4170(4) 0.0607(17) Uani 1 1 d . . . . .
H3A H -0.572937 -0.723307 -0.474114 0.073 Uiso 1 1 calc R U . . .
H3B H -0.581285 -0.699620 -0.372147 0.073 Uiso 1 1 calc R U . . .
C4 C -0.4612(4) -0.6733(5) -0.4225(4) 0.0574(16) Uani 1 1 d . . . . .
H4A H -0.417002 -0.708562 -0.450931 0.069 Uiso 1 1 calc R U . . .
H4B H -0.471052 -0.622929 -0.459941 0.069 Uiso 1 1 calc R U . . .
C5 C -0.4292(3) -0.6445(4) -0.3353(4) 0.0489(14) Uani 1 1 d . . . . .
H5A H -0.466483 -0.598633 -0.312982 0.059 Uiso 1 1 calc R U . . .
H5B H -0.432118 -0.692468 -0.293394 0.059 Uiso 1 1 calc R U . . .
C7 C -0.2776(4) -0.6732(4) -0.3305(4) 0.0511(15) Uani 1 1 d . . . . .
C8 C -0.1888(3) -0.6435(4) -0.3414(4) 0.0448(13) Uani 1 1 d . . . . .
C9 C -0.1241(4) -0.7015(4) -0.3374(4) 0.0516(14) Uani 1 1 d . . . . .
H9 H -0.135927 -0.759674 -0.326339 0.062 Uiso 1 1 calc R U . . .
C10 C -0.0397(4) -0.6741(4) -0.3499(4) 0.0510(14) Uani 1 1 d . . . . .
H10 H 0.004488 -0.715159 -0.348027 0.061 Uiso 1 1 calc R U . . .
C11 C -0.0184(3) -0.5899(3) -0.3648(4) 0.0437(13) Uani 1 1 d . . . . .
C12 C -0.0863(3) -0.5276(4) -0.3640(4) 0.0433(13) Uani 1 1 d . . . . .
C13 C -0.0692(4) -0.4380(4) -0.3748(4) 0.0441(13) Uani 1 1 d . . . . .
C14 C -0.1404(4) -0.3832(4) -0.3892(4) 0.0456(13) Uani 1 1 d . . . . .
C15 C -0.2218(4) -0.4136(4) -0.3758(4) 0.0457(13) Uani 1 1 d . . . . .
H15 H -0.268059 -0.374816 -0.378368 0.055 Uiso 1 1 calc R U . . .
C16 C -0.2383(3) -0.4977(4) -0.3589(3) 0.0425(12) Uani 1 1 d . . . . .
C17 C -0.3274(3) -0.5269(4) -0.3521(3) 0.0431(12) Uani 1 1 d . . . . .
C18 C -0.1711(3) -0.5572(4) -0.3550(4) 0.0420(12) Uani 1 1 d . . . . .
C19 C -0.2021(5) -0.2415(5) -0.4104(6) 0.074(2) Uani 1 1 d . . . . .
H19A H -0.226355 -0.244887 -0.350661 0.088 Uiso 1 1 calc R U . . .
H19B H -0.246453 -0.259136 -0.452665 0.088 Uiso 1 1 calc R U . . .
C20 C -0.1749(5) -0.1516(5) -0.4294(6) 0.077(2) Uani 1 1 d . . . . .
H20A H -0.225220 -0.113873 -0.426372 0.092 Uiso 1 1 calc R U . . .
H20B H -0.134152 -0.132918 -0.383959 0.092 Uiso 1 1 calc R U . . .
C21 C -0.0656(5) -0.1970(5) -0.5179(6) 0.080(2) Uani 1 1 d . . . . .
H21A H -0.022956 -0.179121 -0.473977 0.096 Uiso 1 1 calc R U . . .
H21B H -0.039738 -0.190616 -0.576714 0.096 Uiso 1 1 calc R U . . .
C22 C -0.0872(5) -0.2884(4) -0.5033(4) 0.0626(18) Uani 1 1 d . . . . .
H22A H -0.125953 -0.308284 -0.550112 0.075 Uiso 1 1 calc R U . . .
H22B H -0.034750 -0.323114 -0.505711 0.075 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 H1 0.8400 . ?
O1 C1 1.386(12) . ?
O2 C7 1.228(7) . ?
O3 C17 1.227(7) . ?
O4 C20 1.398(10) . ?
O4 C21 1.409(10) . ?
N1 C14 1.412(8) . ?
N1 C19 1.474(8) . ?
N1 C22 1.471(8) . ?
N6 C5 1.467(7) . ?
N6 C7 1.385(8) . ?
N6 C17 1.389(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.390(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.592(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.494(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.482(8) . ?
C8 C9 1.368(8) . ?
C8 C18 1.403(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C11 C12 1.449(7) . ?
C11 C13 1.453(8) 3_545 ?
C12 C13 1.446(8) . ?
C12 C18 1.420(8) . ?
C13 C14 1.429(8) . ?
C14 C15 1.383(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(8) . ?
C16 C17 1.477(8) . ?
C16 C18 1.413(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.505(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.493(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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 H1 109.5 . . ?
C20 O4 C21 110.1(6) . . ?
C14 N1 C19 116.5(5) . . ?
C14 N1 C22 115.8(5) . . ?
C22 N1 C19 110.1(5) . . ?
C7 N6 C5 116.7(5) . . ?
C7 N6 C17 124.4(5) . . ?
C17 N6 C5 119.0(5) . . ?
O1 C1 H1A 108.1 . . ?
O1 C1 H1B 108.1 . . ?
O1 C1 C2 116.7(11) . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.7(9) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.7(6) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.4(5) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N6 C5 C4 112.5(5) . . ?
N6 C5 H5A 109.1 . . ?
N6 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O2 C7 N6 120.0(5) . . ?
O2 C7 C8 122.8(6) . . ?
N6 C7 C8 117.2(5) . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 C18 120.3(5) . . ?
C18 C8 C7 120.5(5) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 122.9(6) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 117.8(5) . . ?
C10 C11 C13 122.4(5) . 3_545 ?
C12 C11 C13 119.7(5) . 3_545 ?
C13 C12 C11 121.4(5) . . ?
C18 C12 C11 118.2(5) . . ?
C18 C12 C13 120.3(5) . . ?
C12 C13 C11 117.3(5) . 3_545 ?
C14 C13 C11 125.2(5) . 3_545 ?
C14 C13 C12 117.4(5) . . ?
N1 C14 C13 120.6(5) . . ?
C15 C14 N1 119.7(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 C18 120.3(5) . . ?
C18 C16 C17 120.1(5) . . ?
O3 C17 N6 120.8(5) . . ?
O3 C17 C16 121.5(5) . . ?
N6 C17 C16 117.6(5) . . ?
C8 C18 C12 121.2(5) . . ?
C8 C18 C16 119.9(5) . . ?
C16 C18 C12 118.9(5) . . ?
N1 C19 H19A 109.7 . . ?
N1 C19 H19B 109.7 . . ?
N1 C19 C20 109.6(6) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
O4 C20 C19 112.4(7) . . ?
O4 C20 H20A 109.1 . . ?
O4 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
O4 C21 H21A 109.1 . . ?
O4 C21 H21B 109.1 . . ?
O4 C21 C22 112.6(6) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N1 C22 C21 109.8(6) . . ?
N1 C22 H22A 109.7 . . ?
N1 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?

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
O1 C1 C2 C3 -179.0(10) . . . . ?
O2 C7 C8 C9 1.7(9) . . . . ?
O2 C7 C8 C18 -177.8(6) . . . . ?
O4 C21 C22 N1 -57.0(9) . . . . ?
N1 C14 C15 C16 171.8(5) . . . . ?
N1 C19 C20 O4 57.1(9) . . . . ?
N6 C7 C8 C9 -176.9(5) . . . . ?
N6 C7 C8 C18 3.7(8) . . . . ?
C1 C2 C3 C4 -171.6(9) . . . . ?
C2 C3 C4 C5 -81.0(8) . . . . ?
C3 C4 C5 N6 166.6(6) . . . . ?
C5 N6 C7 O2 -3.3(8) . . . . ?
C5 N6 C7 C8 175.3(5) . . . . ?
C5 N6 C17 O3 3.6(8) . . . . ?
C5 N6 C17 C16 -178.0(5) . . . . ?
C7 N6 C5 C4 -86.7(7) . . . . ?
C7 N6 C17 O3 -176.8(5) . . . . ?
C7 N6 C17 C16 1.6(8) . . . . ?
C7 C8 C9 C10 178.5(5) . . . . ?
C7 C8 C18 C12 178.9(5) . . . . ?
C7 C8 C18 C16 -0.4(8) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C9 C8 C18 C12 -0.6(9) . . . . ?
C9 C8 C18 C16 -179.9(5) . . . . ?
C9 C10 C11 C12 2.4(9) . . . . ?
C9 C10 C11 C13 178.0(6) . . . 3_545 ?
C10 C11 C12 C13 177.0(6) . . . . ?
C10 C11 C12 C18 -4.9(8) . . . . ?
C11 C12 C13 C11 -14.8(7) . . . 3_545 ?
C11 C12 C13 C14 168.8(5) . . . . ?
C11 C12 C18 C8 4.1(8) . . . . ?
C11 C12 C18 C16 -176.6(5) . . . . ?
C11 C13 C14 N1 16.6(8) 3_545 . . . ?
C11 C13 C14 C15 -163.7(6) 3_545 . . . ?
C12 C13 C14 N1 -167.4(5) . . . . ?
C12 C13 C14 C15 12.3(8) . . . . ?
C13 C11 C12 C13 1.3(7) 3_545 . . . ?
C13 C11 C12 C18 179.4(5) 3_545 . . . ?
C13 C12 C18 C8 -177.8(5) . . . . ?
C13 C12 C18 C16 1.5(8) . . . . ?
C13 C14 C15 C16 -7.8(8) . . . . ?
C14 N1 C19 C20 171.2(6) . . . . ?
C14 N1 C22 C21 -170.7(6) . . . . ?
C14 C15 C16 C17 -175.3(5) . . . . ?
C14 C15 C16 C18 -0.3(8) . . . . ?
C15 C16 C17 O3 -4.8(8) . . . . ?
C15 C16 C17 N6 176.8(5) . . . . ?
C15 C16 C18 C8 -177.3(5) . . . . ?
C15 C16 C18 C12 3.4(8) . . . . ?
C17 N6 C5 C4 92.9(7) . . . . ?
C17 N6 C7 O2 177.1(5) . . . . ?
C17 N6 C7 C8 -4.3(8) . . . . ?
C17 C16 C18 C8 -2.3(8) . . . . ?
C17 C16 C18 C12 178.4(5) . . . . ?
C18 C8 C9 C10 -2.1(9) . . . . ?
C18 C12 C13 C11 167.1(5) . . . 3_545 ?
C18 C12 C13 C14 -9.2(8) . . . . ?
C18 C16 C17 O3 -179.8(5) . . . . ?
C18 C16 C17 N6 1.8(7) . . . . ?
C19 N1 C14 C13 -165.9(6) . . . . ?
C19 N1 C14 C15 14.4(8) . . . . ?
C19 N1 C22 C21 54.4(8) . . . . ?
C20 O4 C21 C22 58.6(9) . . . . ?
C21 O4 C20 C19 -58.5(9) . . . . ?
C22 N1 C14 C13 62.2(7) . . . . ?
C22 N1 C14 C15 -117.5(6) . . . . ?
C22 N1 C19 C20 -54.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
