# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2121822'
loop_
_audit_author_name
_audit_author_address
S-Phpyrrolidin
;Southern University of science and technology
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2       ..O2A      .       2.68 Ang.
RESPONSE: Caused by the nitro groups in two moleculars
;
# Added during the CSD deposition process: Friday 12 November 2021 01:16 PM
# end Validation Reply Form

_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 N5 O5'
_chemical_formula_sum            'C18 H17 N5 O5'
_chemical_formula_weight         383.36
_chemical_absolute_configuration unk
_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                   7.1241(5)
_cell_length_b                   34.022(2)
_cell_length_c                   7.3539(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.288(4)
_cell_angle_gamma                90
_cell_volume                     1782.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1299 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.8510. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            34224
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.095
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                6332
_reflns_number_total             6866
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2803 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.4033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c)
;
_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 0.2073(3) 0.33481(6) 0.1935(3) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.4196(2) 0.52934(6) 0.3199(3) 0.0271(4) Uani 1 1 d . . . . .
O3 O 0.2794(3) 0.58562(6) 0.3093(3) 0.0342(5) Uani 1 1 d . . . . .
O4 O -0.3234(3) 0.60668(6) 0.5510(3) 0.0366(5) Uani 1 1 d . . . . .
O5 O -0.4730(3) 0.55979(6) 0.6877(3) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.5197(3) 0.32739(7) 0.2745(3) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.2131(3) 0.42777(7) 0.4837(3) 0.0241(5) Uani 1 1 d . . . . .
N3 N 0.2454(3) 0.46705(7) 0.4443(3) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.352798 0.474699 0.397398 0.028 Uiso 1 1 calc R . . . .
N4 N 0.2821(3) 0.55107(7) 0.3522(3) 0.0244(5) Uani 1 1 d . . . . .
N5 N -0.3370(3) 0.57268(7) 0.6023(3) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.3386(4) 0.33962(8) 0.2984(4) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.3274(4) 0.36115(8) 0.4823(4) 0.0268(6) Uani 1 1 d . . . . .
C3 C 0.5060(4) 0.34676(10) 0.5800(4) 0.0340(7) Uani 1 1 d . . . . .
H3A H 0.556501 0.367351 0.661802 0.041 Uiso 1 1 calc R . . . .
H3B H 0.479965 0.322843 0.652277 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6429(4) 0.33791(9) 0.4279(4) 0.0283(6) Uani 1 1 d . . . . .
H4A H 0.720120 0.361243 0.398795 0.034 Uiso 1 1 calc R . . . .
H4B H 0.726764 0.315797 0.460763 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3450(4) 0.40413(9) 0.4427(4) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.455446 0.413874 0.386528 0.030 Uiso 1 1 calc R . . . .
C6 C 0.1458(4) 0.35099(10) 0.5804(5) 0.0391(8) Uani 1 1 d . . . . .
H6A H 0.146800 0.363014 0.701478 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.135296 0.322387 0.592309 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.038682 0.361034 0.510418 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.5933(4) 0.30897(8) 0.1172(4) 0.0265(6) Uani 1 1 d . . . . .
C8 C 0.4882(4) 0.28176(9) 0.0180(4) 0.0311(6) Uani 1 1 d . . . . .
H8 H 0.361384 0.276544 0.049237 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5713(5) 0.26233(9) -0.1273(4) 0.0349(7) Uani 1 1 d . . . . .
H9 H 0.500782 0.243497 -0.194203 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7553(5) 0.27001(9) -0.1759(5) 0.0354(7) Uani 1 1 d . . . . .
H10 H 0.810136 0.256795 -0.276301 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8583(4) 0.29710(9) -0.0770(4) 0.0340(7) Uani 1 1 d . . . . .
H11 H 0.984940 0.302309 -0.108995 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7785(4) 0.31663(9) 0.0679(4) 0.0287(6) Uani 1 1 d . . . . .
H12 H 0.850092 0.335370 0.134290 0.034 Uiso 1 1 calc R . . . .
C13 C 0.1076(3) 0.49337(8) 0.4800(4) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.1207(3) 0.53411(8) 0.4413(4) 0.0220(5) Uani 1 1 d . . . . .
C15 C -0.0243(4) 0.56020(8) 0.4829(4) 0.0230(6) Uani 1 1 d . . . . .
H15 H -0.012315 0.587479 0.457901 0.028 Uiso 1 1 calc R . . . .
C16 C -0.1845(4) 0.54552(8) 0.5608(4) 0.0229(6) Uani 1 1 d . . . . .
C17 C -0.2060(4) 0.50564(8) 0.5980(4) 0.0244(6) Uani 1 1 d . . . . .
H17 H -0.318761 0.496236 0.650958 0.029 Uiso 1 1 calc R . . . .
C18 C -0.0633(4) 0.48000(9) 0.5579(4) 0.0238(6) Uani 1 1 d . . . . .
H18 H -0.078997 0.452793 0.582633 0.029 Uiso 1 1 calc R . . . .
O1A O -0.4148(3) 0.67117(6) 0.3042(3) 0.0292(5) Uani 1 1 d . . . . .
O2A O -0.3602(2) 0.47202(6) 0.1922(3) 0.0275(4) Uani 1 1 d . . . . .
O3A O -0.2181(3) 0.41580(6) 0.1899(4) 0.0387(5) Uani 1 1 d . . . . .
O4A O 0.3947(3) 0.39909(6) -0.0383(3) 0.0372(5) Uani 1 1 d . . . . .
O5A O 0.5295(3) 0.44606(6) -0.1878(3) 0.0311(5) Uani 1 1 d . . . . .
N1A N -0.1000(3) 0.67255(7) 0.2287(3) 0.0259(5) Uani 1 1 d . . . . .
N2A N -0.1732(3) 0.57447(7) 0.0226(3) 0.0235(5) Uani 1 1 d . . . . .
N3A N -0.1954(3) 0.53533(7) 0.0674(3) 0.0231(5) Uani 1 1 d . . . . .
H3AA H -0.299252 0.527106 0.119353 0.028 Uiso 1 1 calc R . . . .
N4A N -0.2230(3) 0.45091(7) 0.1544(3) 0.0250(5) Uani 1 1 d . . . . .
N5A N 0.3996(3) 0.43293(7) -0.0954(3) 0.0263(5) Uani 1 1 d . . . . .
C1A C -0.2849(4) 0.66325(8) 0.2038(4) 0.0241(6) Uani 1 1 d . . . . .
C2A C -0.3019(4) 0.64044(8) 0.0233(4) 0.0253(6) Uani 1 1 d . . . . .
C3A C -0.1221(4) 0.65275(9) -0.0764(4) 0.0275(6) Uani 1 1 d . . . . .
H3AB H -0.078596 0.631643 -0.158755 0.033 Uiso 1 1 calc R . . . .
H3AC H -0.142893 0.677010 -0.148107 0.033 Uiso 1 1 calc R . . . .
C4A C 0.0194(4) 0.65981(9) 0.0774(4) 0.0271(6) Uani 1 1 d . . . . .
H4AA H 0.088081 0.635400 0.108338 0.033 Uiso 1 1 calc R . . . .
H4AB H 0.110795 0.680485 0.044257 0.033 Uiso 1 1 calc R . . . .
C5A C -0.3060(4) 0.59733(8) 0.0693(4) 0.0244(6) Uani 1 1 d . . . . .
H5A H -0.409730 0.586981 0.134441 0.029 Uiso 1 1 calc R . . . .
C6A C -0.4849(4) 0.65171(9) -0.0726(4) 0.0310(7) Uani 1 1 d . . . . .
H6AA H -0.591650 0.643576 0.002044 0.046 Uiso 1 1 calc GR . . . .
H6AB H -0.491702 0.638539 -0.190962 0.046 Uiso 1 1 calc GR . . . .
H6AC H -0.488756 0.680249 -0.090385 0.046 Uiso 1 1 calc GR . . . .
C7A C -0.0219(4) 0.69092(8) 0.3854(4) 0.0254(6) Uani 1 1 d . . . . .
C8A C -0.1215(4) 0.71874(8) 0.4844(4) 0.0286(6) Uani 1 1 d . . . . .
H8A H -0.247627 0.724783 0.452711 0.034 Uiso 1 1 calc R . . . .
C9A C -0.0353(4) 0.73763(9) 0.6299(4) 0.0318(6) Uani 1 1 d . . . . .
H9A H -0.102969 0.756675 0.697641 0.038 Uiso 1 1 calc R . . . .
C10A C 0.1495(4) 0.72889(9) 0.6773(4) 0.0330(7) Uani 1 1 d . . . . .
H10A H 0.207732 0.741730 0.777486 0.040 Uiso 1 1 calc R . . . .
C11A C 0.2474(4) 0.70143(9) 0.5776(4) 0.0314(7) Uani 1 1 d . . . . .
H11A H 0.373910 0.695561 0.608816 0.038 Uiso 1 1 calc R . . . .
C12A C 0.1632(4) 0.68234(9) 0.4325(4) 0.0292(6) Uani 1 1 d . . . . .
H12A H 0.231614 0.663386 0.364914 0.035 Uiso 1 1 calc R . . . .
C13A C -0.0547(3) 0.50976(8) 0.0299(4) 0.0221(6) Uani 1 1 d . . . . .
C14A C -0.0622(3) 0.46897(8) 0.0674(4) 0.0219(6) Uani 1 1 d . . . . .
C15A C 0.0859(4) 0.44374(9) 0.0262(4) 0.0238(6) Uani 1 1 d . . . . .
H15A H 0.077697 0.416449 0.052292 0.029 Uiso 1 1 calc R . . . .
C16A C 0.2433(3) 0.45909(8) -0.0525(4) 0.0233(6) Uani 1 1 d . . . . .
C17A C 0.2590(4) 0.49919(8) -0.0905(4) 0.0248(6) Uani 1 1 d . . . . .
H17A H 0.369927 0.509224 -0.144691 0.030 Uiso 1 1 calc R . . . .
C18A C 0.1142(3) 0.52388(8) -0.0496(4) 0.0243(6) Uani 1 1 d . . . . .
H18A H 0.126353 0.551144 -0.074697 0.029 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 1.220(4) . ?
O2 N4 1.251(3) . ?
O3 N4 1.217(3) . ?
O4 N5 1.221(3) . ?
O5 N5 1.238(3) . ?
N1 C1 1.368(3) . ?
N1 C4 1.470(4) . ?
N1 C7 1.418(4) . ?
N2 N3 1.387(3) . ?
N2 C5 1.275(4) . ?
N3 C13 1.356(3) . ?
N4 C14 1.447(3) . ?
N5 C16 1.460(3) . ?
C1 C2 1.541(4) . ?
C2 C3 1.538(4) . ?
C2 C5 1.496(4) . ?
C2 C6 1.524(4) . ?
C3 C4 1.518(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.381(4) . ?
C13 C14 1.418(4) . ?
C13 C18 1.423(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.374(4) . ?
C16 C17 1.393(4) . ?
C17 C18 1.373(4) . ?
O1A C1A 1.217(4) . ?
O2A N4A 1.245(3) . ?
O3A N4A 1.223(3) . ?
O4A N5A 1.226(3) . ?
O5A N5A 1.235(3) . ?
N1A C1A 1.366(3) . ?
N1A C4A 1.469(4) . ?
N1A C7A 1.422(4) . ?
N2A N3A 1.381(3) . ?
N2A C5A 1.274(4) . ?
N3A C13A 1.357(3) . ?
N4A C14A 1.451(4) . ?
N5A C16A 1.461(3) . ?
C1A C2A 1.542(4) . ?
C2A C3A 1.537(4) . ?
C2A C5A 1.506(4) . ?
C2A C6A 1.528(4) . ?
C3A C4A 1.531(4) . ?
C7A C8A 1.391(4) . ?
C7A C12A 1.392(4) . ?
C8A C9A 1.388(4) . ?
C9A C10A 1.393(4) . ?
C10A C11A 1.379(5) . ?
C11A C12A 1.384(4) . ?
C13A C14A 1.416(4) . ?
C13A C18A 1.424(4) . ?
C14A C15A 1.395(4) . ?
C15A C16A 1.368(4) . ?
C16A C17A 1.397(4) . ?
C17A C18A 1.366(4) . ?

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 N1 C4 112.8(2) . . ?
C1 N1 C7 126.3(2) . . ?
C7 N1 C4 120.8(2) . . ?
C5 N2 N3 115.8(2) . . ?
C13 N3 N2 118.3(2) . . ?
O2 N4 C14 118.4(2) . . ?
O3 N4 O2 122.2(2) . . ?
O3 N4 C14 119.4(2) . . ?
O4 N5 O5 123.8(2) . . ?
O4 N5 C16 118.3(2) . . ?
O5 N5 C16 117.9(2) . . ?
O1 C1 N1 126.8(3) . . ?
O1 C1 C2 125.2(3) . . ?
N1 C1 C2 108.1(2) . . ?
C3 C2 C1 102.3(2) . . ?
C5 C2 C1 106.8(2) . . ?
C5 C2 C3 109.4(2) . . ?
C5 C2 C6 112.7(2) . . ?
C6 C2 C1 110.8(2) . . ?
C6 C2 C3 114.1(3) . . ?
C4 C3 C2 104.6(2) . . ?
N1 C4 C3 103.3(2) . . ?
N2 C5 C2 120.5(3) . . ?
C8 C7 N1 121.4(3) . . ?
C8 C7 C12 119.6(3) . . ?
C12 C7 N1 118.9(3) . . ?
C9 C8 C7 119.2(3) . . ?
C10 C9 C8 121.0(3) . . ?
C11 C10 C9 119.4(3) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C7 120.3(3) . . ?
N3 C13 C14 123.9(2) . . ?
N3 C13 C18 119.3(3) . . ?
C14 C13 C18 116.8(2) . . ?
C13 C14 N4 122.3(2) . . ?
C15 C14 N4 115.9(2) . . ?
C15 C14 C13 121.8(2) . . ?
C16 C15 C14 118.5(3) . . ?
C15 C16 N5 118.6(3) . . ?
C15 C16 C17 121.9(2) . . ?
C17 C16 N5 119.5(2) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C13 121.3(3) . . ?
C1A N1A C4A 113.1(2) . . ?
C1A N1A C7A 125.7(2) . . ?
C7A N1A C4A 121.2(2) . . ?
C5A N2A N3A 116.0(2) . . ?
C13A N3A N2A 119.0(2) . . ?
O2A N4A C14A 118.4(2) . . ?
O3A N4A O2A 122.5(2) . . ?
O3A N4A C14A 119.0(2) . . ?
O4A N5A O5A 123.4(2) . . ?
O4A N5A C16A 118.4(2) . . ?
O5A N5A C16A 118.2(2) . . ?
O1A C1A N1A 127.1(3) . . ?
O1A C1A C2A 125.3(2) . . ?
N1A C1A C2A 107.6(2) . . ?
C3A C2A C1A 102.2(2) . . ?
C5A C2A C1A 107.4(2) . . ?
C5A C2A C3A 113.0(2) . . ?
C5A C2A C6A 109.3(2) . . ?
C6A C2A C1A 109.5(2) . . ?
C6A C2A C3A 115.0(2) . . ?
C4A C3A C2A 103.7(2) . . ?
N1A C4A C3A 103.0(2) . . ?
N2A C5A C2A 121.2(3) . . ?
C8A C7A N1A 121.6(2) . . ?
C8A C7A C12A 119.8(3) . . ?
C12A C7A N1A 118.4(3) . . ?
C9A C8A C7A 119.6(3) . . ?
C8A C9A C10A 120.5(3) . . ?
C11A C10A C9A 119.4(3) . . ?
C10A C11A C12A 120.6(3) . . ?
C11A C12A C7A 120.0(3) . . ?
N3A C13A C14A 124.1(2) . . ?
N3A C13A C18A 119.6(2) . . ?
C14A C13A C18A 116.3(2) . . ?
C13A C14A N4A 122.1(2) . . ?
C15A C14A N4A 115.8(2) . . ?
C15A C14A C13A 122.1(2) . . ?
C16A C15A C14A 118.7(3) . . ?
C15A C16A N5A 119.1(3) . . ?
C15A C16A C17A 121.6(3) . . ?
C17A C16A N5A 119.3(2) . . ?
C18A C17A C16A 119.7(3) . . ?
C17A C18A C13A 121.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
