# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2114298'
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C12 H9 N3 O, C10 H10 O4'
_chemical_formula_sum            'C22 H19 N3 O5'
_chemical_formula_weight         405.413
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.9431(16)
_cell_length_b                   7.3296(7)
_cell_length_c                   16.3123(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.232(3)
_cell_angle_gamma                90
_cell_volume                     1934.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29779
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.586
_cell_measurement_theta_min      3.046
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       massive
_exptl_crystal_colour            colourless
_exptl_crystal_F_000             848.613
_exptl_transmission_factor_min   0.6962
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.061
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29779
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        24.9975
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2174
_reflns_number_total             3394
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_structure_solution    'Shelxs-97 (Sheldrick, G. M., 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.3964
_refine_diff_density_min         -0.3481
_refine_diff_density_rms         0.0894
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.6885
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0779
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.0724
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      cc-pVTZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-04-25_14-19-18
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 O2, O3, C13, H3a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, N1, C1, H1, H3a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.46678(5) 0.32763(12) 0.59473(5) 0.0491(3) Uani 1.000000 . U
N1 N 0.45894(7) 0.27681(15) 0.45483(7) 0.0325(3) Uani 1.000000 . U
N2 N 0.28809(7) 0.58753(18) 0.59392(8) 0.0685(4) Uani 1.000000 . .
N3 N 0.19628(7) 0.33444(16) 0.07393(7) 0.0436(3) Uani 1.000000 . .
C1 C 0.42706(8) 0.34085(17) 0.51743(8) 0.0344(4) Uani 1.000000 . U
C2 C 0.34667(7) 0.42185(16) 0.48578(8) 0.0324(3) Uani 1.000000 . .
C3 C 0.30539(9) 0.4188(2) 0.39942(9) 0.0311(4) Uani 1.000000 . .
C4 C 0.34178(7) 0.34892(16) 0.33866(8) 0.0289(3) Uani 1.000000 . .
C5 C 0.42105(7) 0.27990(16) 0.36866(8) 0.0301(3) Uani 1.000000 . .
C6 C 0.31361(8) 0.51006(19) 0.54637(9) 0.0433(4) Uani 1.000000 . .
C7 C 0.47070(13) 0.2036(3) 0.31491(14) 0.0458(5) Uani 1.000000 . .
C8 C 0.29278(7) 0.34997(16) 0.24663(8) 0.0297(3) Uani 1.000000 . .
C9 C 0.21352(9) 0.2776(2) 0.22304(9) 0.0345(4) Uani 1.000000 . .
C10 C 0.16876(10) 0.2703(2) 0.13701(10) 0.0440(4) Uani 1.000000 . .
C11 C 0.27091(11) 0.4119(2) 0.09720(10) 0.0430(4) Uani 1.000000 . .
C12 C 0.32129(9) 0.4212(2) 0.18177(10) 0.0394(4) Uani 1.000000 . .
O2 O 0.61689(5) 0.11806(12) 0.53079(5) 0.0453(3) Uani 1.000000 . U
O3 O 0.61409(6) 0.20586(14) 0.66056(6) 0.0472(3) Uani 1.000000 . U
O4 O 1.00490(5) 0.26769(13) 0.98754(5) 0.0529(3) Uani 1.000000 . .
O5 O 1.11761(8) 0.1706(2) 0.90845(7) 0.0513(4) Uani 1.000000 . .
C13 C 0.65241(8) 0.14675(17) 0.60676(9) 0.0358(4) Uani 1.000000 . U
C14 C 0.74210(9) 0.1207(2) 0.64393(10) 0.0375(4) Uani 1.000000 . .
C15 C 0.77996(9) 0.1643(2) 0.72608(9) 0.0335(4) Uani 1.000000 . .
C16 C 0.86801(7) 0.15563(16) 0.77150(8) 0.0310(3) Uani 1.000000 . .
C17 C 0.89300(9) 0.21728(19) 0.85685(9) 0.0330(4) Uani 1.000000 . .
C18 C 0.97565(8) 0.21686(17) 0.90410(8) 0.0343(3) Uani 1.000000 . .
C19 C 1.03602(8) 0.16279(17) 0.86600(8) 0.0356(3) Uani 1.000000 . .
C20 C 1.01109(9) 0.0938(2) 0.78275(9) 0.0408(4) Uani 1.000000 . .
C21 C 0.92781(9) 0.0894(2) 0.73610(9) 0.0367(4) Uani 1.000000 . .
C22 C 0.94690(15) 0.2941(4) 1.03334(15) 0.0604(7) Uani 1.000000 . .
H1 H 0.5150(8) 0.2195(17) 0.4770(7) 0.040(4) Uani 1.000000 . U
H3 H 0.2445(7) 0.4754(17) 0.3773(8) 0.056(4) Uani 1.000000 . .
H7a H 0.5097(11) 0.095(2) 0.3472(10) 0.088(6) Uani 1.000000 . .
H7b H 0.4359(9) 0.158(2) 0.2553(9) 0.098(6) Uani 1.000000 . .
H7c H 0.5147(11) 0.303(2) 0.3086(12) 0.102(7) Uani 1.000000 . .
H9 H 0.1864(7) 0.2236(17) 0.2691(7) 0.060(4) Uani 1.000000 . .
H10 H 0.1092(8) 0.2093(19) 0.1175(8) 0.077(5) Uani 1.000000 . .
H11 H 0.2914(8) 0.4651(19) 0.0463(8) 0.073(5) Uani 1.000000 . .
H12 H 0.3805(8) 0.4866(18) 0.1962(8) 0.068(5) Uani 1.000000 . .
H3a H 0.5568(10) 0.241(2) 0.6291(8) 0.054(5) Uani 1.000000 . U
H5 H 1.1279(12) 0.235(3) 0.9610(11) 0.072(6) Uani 1.000000 . .
H14 H 0.7741(7) 0.0743(19) 0.5999(7) 0.071(5) Uani 1.000000 . .
H15 H 0.7414(7) 0.2140(18) 0.7622(8) 0.063(4) Uani 1.000000 . .
H17 H 0.8456(7) 0.2597(18) 0.8846(7) 0.059(4) Uani 1.000000 . .
H20 H 1.0583(7) 0.0419(19) 0.7544(8) 0.074(5) Uani 1.000000 . .
H21 H 0.9092(7) 0.0331(17) 0.6711(7) 0.064(4) Uani 1.000000 . .
H22a H 0.9834(9) 0.311(3) 1.0976(9) 0.110(7) Uani 1.000000 . .
H22b H 0.9096(10) 0.411(2) 1.0101(11) 0.094(6) Uani 1.000000 . .
H22c H 0.9069(12) 0.177(3) 1.0263(13) 0.114(8) Uani 1.000000 . .


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 1.2448(13) . ?
N1 C1 1.3717(14) . ?
N1 C5 1.3615(14) . ?
N1 H1 1.003(13) . ?
N2 C6 1.1443(14) . ?
N3 C10 1.3348(17) . ?
N3 C11 1.3347(17) . ?
C1 C2 1.4346(15) . ?
C2 C3 1.3749(17) . ?
C2 C6 1.4270(17) . ?
C3 C4 1.4097(16) . ?
C3 H3 1.070(11) . ?
C4 C5 1.3820(15) . ?
C4 C8 1.4848(15) . ?
C5 C7 1.492(2) . ?
C7 H7a 1.069(15) . ?
C7 H7b 1.033(13) . ?
C7 H7c 1.067(16) . ?
C8 C9 1.3882(16) . ?
C8 C12 1.3887(17) . ?
C9 C10 1.3845(19) . ?
C9 H9 1.066(11) . ?
C10 H10 1.063(12) . ?
C11 C12 1.392(2) . ?
C11 H11 1.063(12) . ?
C12 H12 1.074(11) . ?
O2 C13 1.2248(14) . ?
O3 C13 1.3104(14) . ?
O3 H3a 0.989(15) . ?
O4 C18 1.3554(13) . ?
O4 C22 1.413(2) . ?
O5 C19 1.3514(17) . ?
O5 H5 0.946(15) . ?
C13 C14 1.4722(17) . ?
C14 C15 1.3417(18) . ?
C14 H14 1.075(11) . ?
C15 C16 1.4573(17) . ?
C15 H15 1.065(12) . ?
C16 C17 1.4044(16) . ?
C16 C21 1.3938(16) . ?
C17 C18 1.3840(16) . ?
C17 H17 1.079(11) . ?
C18 C19 1.4023(15) . ?
C19 C20 1.3924(17) . ?
C20 C21 1.3910(18) . ?
C20 H20 1.103(11) . ?
C21 H21 1.094(10) . ?
C22 H22a 1.054(14) . ?
C22 H22b 1.065(15) . ?
C22 H22c 1.079(18) . ?

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
C5 N1 C1 126.42(12) . . ?
H1 N1 C1 114.5(7) . . ?
H1 N1 C5 119.0(7) . . ?
C11 N3 C10 116.65(13) . . ?
N1 C1 O1 120.91(12) . . ?
C2 C1 O1 124.57(12) . . ?
C2 C1 N1 114.52(12) . . ?
C3 C2 C1 120.17(13) . . ?
C6 C2 C1 117.64(12) . . ?
C6 C2 C3 122.14(12) . . ?
C4 C3 C2 122.05(13) . . ?
H3 C3 C2 119.1(7) . . ?
H3 C3 C4 118.8(7) . . ?
C5 C4 C3 117.76(12) . . ?
C8 C4 C3 118.62(11) . . ?
C8 C4 C5 123.61(11) . . ?
C4 C5 N1 118.89(12) . . ?
C7 C5 N1 115.15(13) . . ?
C7 C5 C4 125.96(13) . . ?
C2 C6 N2 177.18(15) . . ?
H7a C7 C5 111.3(8) . . ?
H7b C7 C5 114.3(8) . . ?
H7b C7 H7a 108.6(13) . . ?
H7c C7 C5 109.5(9) . . ?
H7c C7 H7a 102.0(12) . . ?
H7c C7 H7b 110.5(13) . . ?
C9 C8 C4 118.92(11) . . ?
C12 C8 C4 123.76(12) . . ?
C12 C8 C9 117.31(13) . . ?
C10 C9 C8 119.36(15) . . ?
H9 C9 C8 122.0(6) . . ?
H9 C9 C10 118.6(6) . . ?
C9 C10 N3 123.79(16) . . ?
H10 C10 N3 115.8(7) . . ?
H10 C10 C9 120.4(7) . . ?
C12 C11 N3 123.62(15) . . ?
H11 C11 N3 115.7(7) . . ?
H11 C11 C12 120.6(7) . . ?
C11 C12 C8 119.14(15) . . ?
H12 C12 C8 121.0(7) . . ?
H12 C12 C11 119.8(7) . . ?
H3a O3 C13 110.2(8) . . ?
C22 O4 C18 117.64(13) . . ?
H5 O5 C19 111.8(12) . . ?
O3 C13 O2 122.81(12) . . ?
C14 C13 O2 122.16(14) . . ?
C14 C13 O3 115.02(13) . . ?
C15 C14 C13 120.68(15) . . ?
H14 C14 C13 115.4(7) . . ?
H14 C14 C15 123.8(7) . . ?
C16 C15 C14 127.74(14) . . ?
H15 C15 C14 116.4(7) . . ?
H15 C15 C16 115.9(7) . . ?
C17 C16 C15 116.91(12) . . ?
C21 C16 C15 124.38(12) . . ?
C21 C16 C17 118.70(12) . . ?
C18 C17 C16 120.64(13) . . ?
H17 C17 C16 117.8(6) . . ?
H17 C17 C18 121.6(6) . . ?
C17 C18 O4 124.56(12) . . ?
C19 C18 O4 115.15(11) . . ?
C19 C18 C17 120.28(12) . . ?
C18 C19 O5 122.05(12) . . ?
C20 C19 O5 118.94(13) . . ?
C20 C19 C18 118.98(13) . . ?
C21 C20 C19 120.50(14) . . ?
H20 C20 C19 119.0(7) . . ?
H20 C20 C21 120.5(7) . . ?
C20 C21 C16 120.61(14) . . ?
H21 C21 C16 119.8(6) . . ?
H21 C21 C20 119.6(6) . . ?
H22a C22 O4 104.3(8) . . ?
H22b C22 O4 110.7(10) . . ?
H22b C22 H22a 111.7(13) . . ?
H22c C22 O4 110.3(11) . . ?
H22c C22 H22a 111.4(14) . . ?
H22c C22 H22b 108.4(14) . . ?

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
N1 H1 O2 1.003(13) 1.846(13) 2.8437(14) 173.1(10) .
O3 H3a O1 0.989(15) 1.592(16) 2.5674(13) 168.0(13) .
O5 H5 N3 0.946(15) 2.002(17) 2.8936(15) 156.3(17) 1_656

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 N1 C5 178.56(11) . . . . ?
O1 C1 C2 C3 -175.54(13) . . . . ?
O1 C1 C2 C6 6.80(15) . . . . ?
N1 C1 C2 C3 4.68(14) . . . . ?
N1 C1 C2 C6 -172.99(11) . . . . ?
N1 C5 C4 C3 2.20(14) . . . . ?
N1 C5 C4 C8 -176.58(10) . . . . ?
N3 C10 C9 C8 -2.13(18) . . . . ?
N3 C11 C12 C8 -1.34(18) . . . . ?
C1 C2 C3 C4 -4.48(14) . . . . ?
C2 C3 C4 C5 0.90(16) . . . . ?
C2 C3 C4 C8 179.74(12) . . . . ?
C3 C4 C5 C7 -178.72(15) . . . . ?
C3 C4 C8 C9 -50.70(14) . . . . ?
C3 C4 C8 C12 128.70(13) . . . . ?
C4 C8 C9 C10 -177.04(13) . . . . ?
C4 C8 C12 C11 178.68(14) . . . . ?
O2 C13 C14 C15 175.75(14) . . . . ?
O3 C13 C14 C15 -3.05(14) . . . . ?
O4 C18 C17 C16 -177.55(13) . . . . ?
O4 C18 C19 O5 -3.43(14) . . . . ?
O4 C18 C19 C20 174.62(11) . . . . ?
O5 C19 C18 C17 176.06(14) . . . . ?
O5 C19 C20 C21 -177.83(14) . . . . ?
C13 C14 C15 C16 -176.76(12) . . . . ?
C14 C15 C16 C17 177.05(16) . . . . ?
C14 C15 C16 C21 -3.55(19) . . . . ?
C15 C16 C17 C18 -178.82(12) . . . . ?
C15 C16 C21 C20 177.01(14) . . . . ?
C16 C17 C18 C19 3.01(16) . . . . ?
C16 C21 C20 C19 0.69(16) . . . . ?
C17 C18 C19 C20 -5.89(15) . . . . ?
C18 C19 C20 C21 4.05(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O1 N1 0.004000 0.002749 0.000785 -0.002216
O1 C1 0.004000 -0.000693 -0.001371 -0.003068
N1 C1 0.004000 0.003706 -0.000409 0.001190
N1 H1 0.004000 -0.001558 0.001161 -0.002027
C1 H1 0.004000 0.004332 0.001674 0.004204
O2 O3 0.004000 0.002914 -0.012402 -0.000718
O2 C13 0.004000 -0.000745 -0.003341 -0.001569
O3 C13 0.004000 0.003987 0.006786 0.000237
O3 H3a 0.004000 0.001883 -0.002518 -0.003037
C13 H3a 0.004000 0.004495 0.004855 -0.000332

