# Supplementary Information (SI) for Dalton Transactions.
# 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_cuh2b2-no3_auto
_database_code_depnum_ccdc_archive 'CCDC 2370060'
loop_
_audit_author_name
_audit_author_address
'Renata Diniz'
;Universidade Federal de Minas Gerais
Brazil
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;

_audit_creation_date             2024-07-11T13:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
;
_chemical_formula_moiety         'C13 H11 Cu N3 O6, H2 O'
_chemical_formula_sum            'C13 H13 Cu N3 O7'
_chemical_formula_weight         386.8
_chemical_compound_source        'see text'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.16087(11)
_cell_length_b                   10.7439(2)
_cell_length_c                   11.0077(3)
_cell_angle_alpha                61.876(3)
_cell_angle_beta                 84.9892(18)
_cell_angle_gamma                81.5888(15)
_cell_volume                     738.70(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    299.15
_cell_special_details            
;
;

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'ligh blue'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.025
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0589
1 0 1 0.0589
0 -1 2 0.0334
0 1 -2 0.0334
0 -1 -1 0.0106
0 1 1 0.0144
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9894 0.0152 -0.9856 0.1022 0.0889 0.2268
0.9894 -0.0152 0.9856 -0.1022 -0.0889 -0.2268
-0.0181 -1.0444 1.9740 0.1279 0.1119 -0.3851
0.0181 1.0444 -1.9740 -0.1279 -0.1119 0.3851
0.0008 -0.9987 -1.0040 0.1125 -0.1198 0.0307
-0.0008 0.9987 1.0040 -0.1125 0.1198 -0.0307_exptl_special_details

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 2.990
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      299.15
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          x-ray
_diffrn_ambient_environment      air
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_number            30781
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.556
_diffrn_reflns_theta_max         81.657
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_reflns_Friedel_coverage         0
_reflns_number_total             3153
_reflns_number_gt                2937
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+7.3372P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_number_reflns         3153
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.239
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          1.247
_refine_ls_shift/su_mean         0.117
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.144

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
Cu Cu 0.10171(13) 0.35534(10) 0.53866(10) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.1372(6) 0.5535(5) 0.4227(5) 0.0322(10) Uani 1 1 d . . . . .
O2 O 0.1155(7) 0.1533(5) 0.6787(5) 0.0402(12) Uani 1 1 d . . . . .
O5 O -0.0328(8) 0.2910(6) 0.3960(6) 0.0471(13) Uani 1 1 d . . . . .
O1 O 0.4704(8) -0.1404(6) 0.7536(6) 0.0494(14) Uani 1 1 d . . . . .
O7 O 0.7650(8) 0.0511(6) 0.5383(7) 0.0533(16) Uani 1 1 d G . . . .
H7A H 0.844625 0.110401 0.498732 0.08 Uiso 1 1 d G U . . .
H7B H 0.818255 -0.01232 0.611729 0.08 Uiso 1 1 d G U . . .
N2 N 0.3579(8) 0.2923(6) 0.5016(6) 0.0317(12) Uani 1 1 d . . . . .
N1 N 0.4024(8) 0.1463(6) 0.5797(6) 0.0330(13) Uani 1 1 d . . . . .
H1 H 0.50676 0.101076 0.569228 0.04 Uiso 1 1 calc R U . . .
N3 N 0.0574(9) 0.3188(7) 0.2824(7) 0.0403(14) Uani 1 1 d . . . . .
O4 O 0.1182(10) 0.2210(7) 0.2559(7) 0.0675(19) Uani 1 1 d . . . . .
C6 C 0.4844(9) 0.3668(7) 0.4200(7) 0.0314(14) Uani 1 1 d . . . . .
H6 H 0.601764 0.319688 0.413867 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2888(9) 0.6062(7) 0.3404(7) 0.0304(14) Uani 1 1 d . . . . .
O6 O 0.0855(12) 0.4400(7) 0.2047(8) 0.077(2) Uani 1 1 d . . . . .
C12 C 0.6081(9) 0.5780(7) 0.2518(8) 0.0352(15) Uani 1 1 d . . . . .
H12 H 0.716536 0.518502 0.251965 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2694(9) 0.0824(7) 0.6722(7) 0.0326(14) Uani 1 1 d . . . . .
C11 C 0.6041(10) 0.7219(7) 0.1668(7) 0.0347(15) Uani 1 1 d . . . . .
C3 C 0.1941(11) -0.1536(8) 0.8647(9) 0.0467(19) Uani 1 1 d . . . . .
H3 H 0.074047 -0.128382 0.89185 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4543(9) 0.5169(7) 0.3386(7) 0.0304(13) Uani 1 1 d . . . . .
C4 C 0.3019(10) -0.0671(7) 0.7638(8) 0.0363(15) Uani 1 1 d . . . . .
C10 C 0.4402(10) 0.8073(7) 0.1716(8) 0.0402(17) Uani 1 1 d . . . . .
H10 H 0.433275 0.904983 0.115574 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2868(10) 0.7519(7) 0.2568(8) 0.0394(17) Uani 1 1 d . . . . .
H9 H 0.181205 0.812991 0.257959 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7694(11) 0.7831(9) 0.0714(9) 0.0477(19) Uani 1 1 d . . . . .
H13A H 0.881302 0.716727 0.103925 0.072 Uiso 1 1 calc R U . . .
H13B H 0.78789 0.870641 0.069781 0.072 Uiso 1 1 calc R U . . .
H13C H 0.743666 0.800843 -0.019847 0.072 Uiso 1 1 calc R U . . .
C2 C 0.2970(14) -0.2907(9) 0.9227(10) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.258763 -0.373237 0.995321 0.068 Uiso 1 1 calc R U . . .
C1 C 0.4604(13) -0.2775(9) 0.8518(10) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.555109 -0.352137 0.867336 0.065 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu Cu 2.9844(18) 2_566 ?
Cu O3 1.941(4) . ?
Cu O3 1.960(4) 2_566 ?
Cu O2 1.977(5) . ?
Cu O5 2.314(6) . ?
Cu N2 1.938(5) . ?
O3 C8 1.358(7) . ?
O2 C5 1.262(8) . ?
O5 N3 1.278(8) . ?
O1 C4 1.367(8) . ?
O1 C1 1.364(9) . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8499 . ?
N2 N1 1.390(7) . ?
N2 C6 1.288(8) . ?
N1 H1 0.86 . ?
N1 C5 1.333(8) . ?
N3 O4 1.230(9) . ?
N3 O6 1.209(9) . ?
C6 H6 0.93 . ?
C6 C7 1.421(9) . ?
C8 C7 1.417(9) . ?
C8 C9 1.390(9) . ?
C12 H12 0.93 . ?
C12 C11 1.377(10) . ?
C12 C7 1.411(9) . ?
C5 C4 1.434(9) . ?
C11 C10 1.393(10) . ?
C11 C13 1.515(9) . ?
C3 H3 0.93 . ?
C3 C4 1.334(10) . ?
C3 C2 1.414(12) . ?
C10 H10 0.93 . ?
C10 C9 1.387(9) . ?
C9 H9 0.93 . ?
C13 H13A 0.9604 . ?
C13 H13B 0.9604 . ?
C13 H13C 0.9604 . ?
C2 H2 0.93 . ?
C2 C1 1.335(13) . ?
C1 H1A 0.93 . ?

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
O3 Cu Cu 39.86(13) 2_566 2_566 ?
O3 Cu Cu 40.34(13) . 2_566 ?
O3 Cu O3 80.19(19) . 2_566 ?
O3 Cu O2 167.0(2) . . ?
O3 Cu O2 105.44(19) 2_566 . ?
O3 Cu O5 94.1(2) 2_566 . ?
O3 Cu O5 104.5(2) . . ?
O3 Cu N2 91.9(2) . . ?
O2 Cu Cu 143.95(15) . 2_566 ?
O2 Cu O5 87.0(2) . . ?
O5 Cu Cu 102.14(16) . 2_566 ?
N2 Cu Cu 131.88(17) . 2_566 ?
N2 Cu O3 169.7(2) . 2_566 ?
N2 Cu O2 81.0(2) . . ?
N2 Cu O5 94.3(2) . . ?
Cu O3 Cu 99.81(19) . 2_566 ?
C8 O3 Cu 132.6(4) . 2_566 ?
C8 O3 Cu 127.6(4) . . ?
C5 O2 Cu 112.6(4) . . ?
N3 O5 Cu 114.6(4) . . ?
C4 O1 C1 105.3(6) . . ?
H7A O7 H7B 104.5 . . ?
N1 N2 Cu 111.7(4) . . ?
C6 N2 Cu 128.9(5) . . ?
C6 N2 N1 119.3(5) . . ?
N2 N1 H1 122.9 . . ?
C5 N1 N2 114.2(5) . . ?
C5 N1 H1 122.9 . . ?
O4 N3 O5 119.1(7) . . ?
O6 N3 O5 119.6(7) . . ?
O6 N3 O4 121.2(7) . . ?
N2 C6 H6 118.2 . . ?
N2 C6 C7 123.6(6) . . ?
C7 C6 H6 118.2 . . ?
O3 C8 C7 121.9(6) . . ?
O3 C8 C9 120.3(6) . . ?
C9 C8 C7 117.8(6) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C7 122.7(6) . . ?
C7 C12 H12 118.7 . . ?
O2 C5 N1 120.1(6) . . ?
O2 C5 C4 120.2(6) . . ?
N1 C5 C4 119.7(6) . . ?
C12 C11 C10 116.7(6) . . ?
C12 C11 C13 121.2(6) . . ?
C10 C11 C13 122.1(6) . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 107.0(7) . . ?
C2 C3 H3 126.5 . . ?
C6 C7 C8 125.8(6) . . ?
C6 C7 C12 114.9(6) . . ?
C12 C7 C8 119.3(6) . . ?
O1 C4 C5 118.5(6) . . ?
C3 C4 O1 110.5(6) . . ?
C3 C4 C5 131.0(7) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.4(6) . . ?
C9 C10 H10 118.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.6 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.6 . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.4 . . ?
H13B C13 H13C 109.4 . . ?
C3 C2 H2 127.1 . . ?
C1 C2 C3 105.9(7) . . ?
C1 C2 H2 127 . . ?
O1 C1 H1A 124.3 . . ?
C2 C1 O1 111.3(7) . . ?
C2 C1 H1A 124.4 . . ?

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
Cu O3 C8 C7 -5.6(10) . . . . ?
Cu O3 C8 C7 174.6(5) 2_566 . . . ?
Cu O3 C8 C9 175.9(5) . . . . ?
Cu O3 C8 C9 -3.9(10) 2_566 . . . ?
Cu O2 C5 N1 1.4(9) . . . . ?
Cu O2 C5 C4 -178.3(6) . . . . ?
Cu O5 N3 O4 120.0(7) . . . . ?
Cu O5 N3 O6 -58.1(9) . . . . ?
Cu N2 N1 C5 -6.2(8) . . . . ?
Cu N2 C6 C7 0.1(11) . . . . ?
O3 C8 C7 C6 -0.6(11) . . . . ?
O3 C8 C7 C12 -179.4(7) . . . . ?
O3 C8 C9 C10 -179.7(7) . . . . ?
O2 C5 C4 O1 180.0(7) . . . . ?
O2 C5 C4 C3 -1.4(14) . . . . ?
N2 N1 C5 O2 3.2(10) . . . . ?
N2 N1 C5 C4 -177.0(6) . . . . ?
N2 C6 C7 C8 3.6(12) . . . . ?
N2 C6 C7 C12 -177.6(7) . . . . ?
N1 N2 C6 C7 -178.3(6) . . . . ?
N1 C5 C4 O1 0.2(11) . . . . ?
N1 C5 C4 C3 178.9(9) . . . . ?
C6 N2 N1 C5 172.4(7) . . . . ?
C12 C11 C10 C9 -0.2(12) . . . . ?
C11 C12 C7 C6 -179.5(7) . . . . ?
C11 C12 C7 C8 -0.6(11) . . . . ?
C11 C10 C9 C8 -1.3(13) . . . . ?
C3 C2 C1 O1 1.0(12) . . . . ?
C7 C8 C9 C10 1.8(12) . . . . ?
C7 C12 C11 C10 1.1(12) . . . . ?
C7 C12 C11 C13 -177.9(7) . . . . ?
C4 O1 C1 C2 -1.3(11) . . . . ?
C4 C3 C2 C1 -0.3(11) . . . . ?
C9 C8 C7 C6 177.9(7) . . . . ?
C9 C8 C7 C12 -0.9(11) . . . . ?
C13 C11 C10 C9 178.8(8) . . . . ?
C2 C3 C4 O1 -0.6(11) . . . . ?
C2 C3 C4 C5 -179.3(9) . . . . ?
C1 O1 C4 C5 -179.9(8) . . . . ?
C1 O1 C4 C3 1.1(10) . . . . ?

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 O1 0.86 2.46 2.748(9) 100 . yes
N1 H1 O7 0.86 1.9 2.729(9) 163 . yes
O7 H7A O5 0.85 2.01 2.843(9) 165 1_655 yes
O7 H7B O4 0.85 2.01 2.784(10) 150 2_656 yes
C2 H2 O6 0.93 2.6 3.506(13) 166 1_546 yes
C6 H6 O5 0.93 2.59 3.452(9) 154 1_655 yes
C9 H9 O2 0.93 2.21 3.051(9) 150 2_566 yes

_olex2_submission_special_instructions 'No special instructions were received'


# END of CIF
