# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2239920'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2023-02-04 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 N5 O5'
_chemical_formula_sum            'C27 H25 N5 O5'
_chemical_formula_weight         499.52
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9204(3)
_cell_length_b                   9.6670(3)
_cell_length_c                   13.2315(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.3690(10)
_cell_angle_gamma                90
_cell_volume                     1217.47(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.254
_cell_measurement_theta_min      4.646
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0611 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.8999.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12684
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         4.645
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4294
_reflns_number_total             4398
_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       'SAINT V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1960 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.021
_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)+(0.0420P)²+0.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B)
1.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C4(H4), C5(H5A), C6(H6), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.06967(15) 0.76341(14) -0.07227(11) 0.0243(3) Uani 1 1 d . . . . .
O2 O -0.10702(18) 0.80061(16) -0.21858(13) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.60129(14) 0.54358(13) 0.52418(10) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.61940(17) 0.34286(18) 0.83283(11) 0.0317(4) Uani 1 1 d . . . . .
O5 O 0.63540(15) 0.17387(15) 0.72009(11) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.11134(17) 0.51019(17) -0.13303(12) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.27886(18) 0.17049(18) -0.10078(13) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.40622(18) 0.14341(18) -0.04132(14) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.46224(16) 0.26357(17) 0.00227(12) 0.0180(3) Uani 1 1 d . . . . .
N5 N 0.51766(16) 0.33211(17) 0.55057(12) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.5011 0.2469 0.5269 0.021 Uiso 1 1 calc R . . . .
C1 C 0.0590(2) 0.9061(2) -0.04216(18) 0.0271(4) Uani 1 1 d . . . . .
H1A H 0.0825 0.9673 -0.0938 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.1246 0.9226 0.0275 0.041 Uiso 1 1 calc GR . . . .
H1C H -0.0371 0.9250 -0.0398 0.041 Uiso 1 1 calc GR . . . .
C2 C -0.0207(2) 0.7251(2) -0.16289(16) 0.0214(4) Uani 1 1 d . . . . .
C3 C -0.0049(2) 0.5762(2) -0.18865(15) 0.0203(4) Uani 1 1 d . . . . .
C4 C -0.1098(2) 0.5146(2) -0.26857(16) 0.0240(4) Uani 1 1 d . . . . .
H4 H -0.1889 0.5663 -0.3075 0.029 Uiso 1 1 calc R . . . .
C5 C -0.0957(2) 0.3761(2) -0.28964(16) 0.0254(4) Uani 1 1 d . . . . .
H5A H -0.1654 0.3305 -0.3435 0.031 Uiso 1 1 calc R . . . .
C6 C 0.0210(2) 0.3049(2) -0.23124(16) 0.0230(4) Uani 1 1 d . . . . .
H6 H 0.0315 0.2090 -0.2428 0.028 Uiso 1 1 calc R . . . .
C7 C 0.12335(19) 0.3762(2) -0.15492(14) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.25374(19) 0.3086(2) -0.09481(15) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.3716(2) 0.3682(2) -0.02860(14) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.3857 0.4628 -0.0091 0.022 Uiso 1 1 calc R . . . .
C10 C 0.60201(19) 0.2716(2) 0.07733(15) 0.0201(4) Uani 1 1 d . . . . .
H10A H 0.6578 0.3435 0.0541 0.024 Uiso 1 1 calc R . . . .
H10B H 0.6508 0.1819 0.0791 0.024 Uiso 1 1 calc R . . . .
C11 C 0.59245(19) 0.30615(19) 0.18669(14) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.4880(2) 0.2485(2) 0.22545(15) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.4230 0.1846 0.1836 0.025 Uiso 1 1 calc R . . . .
C13 C 0.47848(19) 0.2839(2) 0.32479(15) 0.0199(4) Uani 1 1 d . . . . .
H13 H 0.4069 0.2446 0.3505 0.024 Uiso 1 1 calc R . . . .
C14 C 0.57385(19) 0.37733(19) 0.38704(14) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.6792(2) 0.4331(2) 0.34836(15) 0.0189(4) Uani 1 1 d . . . . .
H15 H 0.7454 0.4957 0.3906 0.023 Uiso 1 1 calc R . . . .
C16 C 0.68806(19) 0.3980(2) 0.24910(15) 0.0192(4) Uani 1 1 d . . . . .
H16 H 0.7600 0.4370 0.2235 0.023 Uiso 1 1 calc R . . . .
C17 C 0.56550(18) 0.4252(2) 0.49266(15) 0.0172(4) Uani 1 1 d . . . . .
C18 C 0.49268(19) 0.3674(2) 0.65014(14) 0.0188(4) Uani 1 1 d . . . . .
H18 H 0.5053 0.4695 0.6606 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5913(2) 0.2953(2) 0.74496(15) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.7180(3) 0.0933(2) 0.80796(19) 0.0341(5) Uani 1 1 d . . . . .
H20A H 0.7553 0.0113 0.7815 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.6587 0.0644 0.8522 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.7961 0.1496 0.8498 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.3406(2) 0.3309(2) 0.64882(15) 0.0222(4) Uani 1 1 d . . . . .
H21A H 0.3187 0.2360 0.6208 0.027 Uiso 1 1 calc R . . . .
H21B H 0.3332 0.3320 0.7219 0.027 Uiso 1 1 calc R . . . .
C22 C 0.23456(18) 0.4298(2) 0.58286(15) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.1724(2) 0.4074(2) 0.47583(16) 0.0238(4) Uani 1 1 d . . . . .
H23 H 0.1972 0.3281 0.4426 0.029 Uiso 1 1 calc R . . . .
C24 C 0.0743(2) 0.5005(2) 0.41738(16) 0.0267(4) Uani 1 1 d . . . . .
H24 H 0.0329 0.4848 0.3443 0.032 Uiso 1 1 calc R . . . .
C25 C 0.0364(2) 0.6165(2) 0.46517(18) 0.0258(4) Uani 1 1 d . . . . .
H25 H -0.0321 0.6789 0.4253 0.031 Uiso 1 1 calc R . . . .
C26 C 0.0991(2) 0.6406(2) 0.57139(17) 0.0248(4) Uani 1 1 d . . . . .
H26 H 0.0745 0.7202 0.6044 0.030 Uiso 1 1 calc R . . . .
C27 C 0.1980(2) 0.5479(2) 0.62924(15) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.2415 0.5654 0.7018 0.027 Uiso 1 1 calc R . . . .


_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 1.448(2) . ?
O1 C2 1.331(2) . ?
O2 C2 1.206(2) . ?
O3 C17 1.235(2) . ?
O4 C19 1.207(3) . ?
O5 C19 1.326(2) . ?
O5 C20 1.447(3) . ?
N1 C3 1.342(3) . ?
N1 C7 1.340(3) . ?
N2 N3 1.313(2) . ?
N2 C8 1.364(3) . ?
N3 N4 1.345(2) . ?
N4 C9 1.338(3) . ?
N4 C10 1.463(2) . ?
N5 H5 0.8800 . ?
N5 C17 1.352(3) . ?
N5 C18 1.448(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.498(3) . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 C8 1.467(3) . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.514(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(3) . ?
C14 C17 1.497(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.525(3) . ?
C18 C21 1.545(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?

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 O1 C1 115.48(16) . . ?
C19 O5 C20 115.39(17) . . ?
C7 N1 C3 117.15(17) . . ?
N3 N2 C8 108.73(16) . . ?
N2 N3 N4 107.23(16) . . ?
N3 N4 C10 122.35(16) . . ?
C9 N4 N3 111.15(15) . . ?
C9 N4 C10 126.43(16) . . ?
C17 N5 H5 118.8 . . ?
C17 N5 C18 122.42(16) . . ?
C18 N5 H5 118.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 112.66(16) . . ?
O2 C2 O1 124.33(19) . . ?
O2 C2 C3 123.01(19) . . ?
N1 C3 C2 117.47(17) . . ?
N1 C3 C4 123.84(19) . . ?
C4 C3 C2 118.69(18) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.09(19) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 C4 119.08(19) . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.92(19) . . ?
C7 C6 H6 120.5 . . ?
N1 C7 C6 122.87(18) . . ?
N1 C7 C8 115.58(17) . . ?
C6 C7 C8 121.54(18) . . ?
N2 C8 C7 123.49(17) . . ?
N2 C8 C9 108.08(17) . . ?
C9 C8 C7 128.37(18) . . ?
N4 C9 C8 104.80(16) . . ?
N4 C9 H9 127.6 . . ?
C8 C9 H9 127.6 . . ?
N4 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
N4 C10 C11 110.98(15) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C12 C11 C10 121.08(17) . . ?
C16 C11 C10 119.55(17) . . ?
C16 C11 C12 119.37(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.36(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.21(17) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C17 122.98(16) . . ?
C15 C14 C13 119.11(17) . . ?
C15 C14 C17 117.87(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.55(18) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.40(17) . . ?
C15 C16 H16 119.8 . . ?
O3 C17 N5 122.61(17) . . ?
O3 C17 C14 121.04(17) . . ?
N5 C17 C14 116.35(17) . . ?
N5 C18 H18 108.1 . . ?
N5 C18 C19 113.97(15) . . ?
N5 C18 C21 110.66(15) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C21 107.66(15) . . ?
C21 C18 H18 108.1 . . ?
O4 C19 O5 124.97(18) . . ?
O4 C19 C18 122.60(18) . . ?
O5 C19 C18 112.35(16) . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.1 . . ?
C18 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C18 112.49(16) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 121.88(18) . . ?
C27 C22 C21 119.46(17) . . ?
C27 C22 C23 118.65(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.39(19) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.37(19) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.70(19) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.20(18) . . ?
C26 C27 H27 119.4 . . ?

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 C2 C3 N1 -13.6(2) . . . . ?
O1 C2 C3 C4 166.83(17) . . . . ?
O2 C2 C3 N1 166.85(19) . . . . ?
O2 C2 C3 C4 -12.7(3) . . . . ?
N1 C3 C4 C5 2.2(3) . . . . ?
N1 C7 C8 N2 174.64(17) . . . . ?
N1 C7 C8 C9 -8.6(3) . . . . ?
N2 N3 N4 C9 0.1(2) . . . . ?
N2 N3 N4 C10 177.28(16) . . . . ?
N2 C8 C9 N4 0.0(2) . . . . ?
N3 N2 C8 C7 177.41(17) . . . . ?
N3 N2 C8 C9 0.1(2) . . . . ?
N3 N4 C9 C8 0.0(2) . . . . ?
N3 N4 C10 C11 -110.7(2) . . . . ?
N4 C10 C11 C12 39.5(2) . . . . ?
N4 C10 C11 C16 -139.67(18) . . . . ?
N5 C18 C19 O4 154.46(19) . . . . ?
N5 C18 C19 O5 -28.7(2) . . . . ?
N5 C18 C21 C22 -73.7(2) . . . . ?
C1 O1 C2 O2 0.1(3) . . . . ?
C1 O1 C2 C3 -179.44(16) . . . . ?
C2 C3 C4 C5 -178.30(18) . . . . ?
C3 N1 C7 C6 -0.4(3) . . . . ?
C3 N1 C7 C8 178.20(16) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C5 C6 C7 N1 2.3(3) . . . . ?
C5 C6 C7 C8 -176.20(18) . . . . ?
C6 C7 C8 N2 -6.7(3) . . . . ?
C6 C7 C8 C9 170.07(19) . . . . ?
C7 N1 C3 C2 178.58(16) . . . . ?
C7 N1 C3 C4 -1.9(3) . . . . ?
C7 C8 C9 N4 -177.19(17) . . . . ?
C8 N2 N3 N4 -0.1(2) . . . . ?
C9 N4 C10 C11 66.0(2) . . . . ?
C10 N4 C9 C8 -177.10(17) . . . . ?
C10 C11 C12 C13 -178.33(17) . . . . ?
C10 C11 C16 C15 178.63(18) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C12 C13 C14 C17 177.00(17) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C17 O3 -146.60(19) . . . . ?
C13 C14 C17 N5 33.7(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C15 C14 C17 O3 31.1(3) . . . . ?
C15 C14 C17 N5 -148.66(17) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C17 N5 C18 C19 -113.40(19) . . . . ?
C17 N5 C18 C21 125.11(18) . . . . ?
C17 C14 C15 C16 -176.84(17) . . . . ?
C18 N5 C17 O3 5.7(3) . . . . ?
C18 N5 C17 C14 -174.63(15) . . . . ?
C18 C21 C22 C23 89.7(2) . . . . ?
C18 C21 C22 C27 -89.6(2) . . . . ?
C19 C18 C21 C22 161.11(16) . . . . ?
C20 O5 C19 O4 2.7(3) . . . . ?
C20 O5 C19 C18 -174.05(17) . . . . ?
C21 C18 C19 O4 -82.4(2) . . . . ?
C21 C18 C19 O5 94.47(18) . . . . ?
C21 C22 C23 C24 179.67(18) . . . . ?
C21 C22 C27 C26 -179.08(18) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C22 C27 C26 1.6(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
