# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_mo_aks_28072020_vs_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2191899'
loop_
_audit_author_name
_audit_author_address
'Mahesh Rathod'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H2 N10 O8'
_chemical_formula_weight         354.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.5672(4)
_cell_length_b                   8.6047(3)
_cell_length_c                   9.6790(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0300(10)
_cell_angle_gamma                90.00
_cell_volume                     678.48(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7023
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.89

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5013
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         28.30
_reflns_number_total             2993
_reflns_number_gt                2388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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     
'calc w=1/[σ²(Fo²)+(0.1439P)²+0.1985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_number_reflns         2993
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2313
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2980(4) 0.6860(4) 0.5259(3) 0.0425(7) Uani 1 1 d . . .
O2 O 0.0117(5) 0.5358(4) 0.0734(3) 0.0682(9) Uani 1 1 d . . .
O3 O 0.4813(5) 0.9378(4) 0.6839(4) 0.0731(10) Uani 1 1 d . . .
N7 N 0.1278(5) 0.7246(4) 0.2206(4) 0.0535(8) Uani 1 1 d . . .
C4 C 0.1075(5) 0.0481(4) 0.4829(4) 0.0485(8) Uani 1 1 d . . .
H1 H 0.0460 -0.0347 0.4996 0.058 Uiso 1 1 calc R . .
O6 O 0.6485(5) 0.5534(5) 0.8721(4) 0.0766(10) Uani 1 1 d . . .
N2 N 0.3644(5) 0.6218(4) 0.6574(4) 0.0493(8) Uani 1 1 d . . .
N3 N 0.3472(5) 0.4691(4) 0.6671(4) 0.0540(9) Uani 1 1 d . . .
N4 N 0.2712(5) 0.1824(4) 0.3951(5) 0.0590(9) Uani 1 1 d . . .
C1 C 0.2400(4) 0.5653(4) 0.4432(4) 0.0409(7) Uani 1 1 d . . .
N8 N 0.3977(5) 0.8843(5) 0.7555(4) 0.0591(9) Uani 1 1 d . . .
O5 O 0.6676(5) 0.7923(6) 0.9447(5) 0.0965(15) Uani 1 1 d . . .
N6 N 0.0863(6) 0.4680(4) 0.2074(4) 0.0632(10) Uani 1 1 d . . .
C7 C 0.4171(5) 0.7120(5) 0.7863(4) 0.0486(9) Uani 1 1 d . . .
N9 N 0.3105(6) 0.6685(5) 0.8865(5) 0.0668(11) Uani 1 1 d . . .
C5 C 0.1527(5) 0.5835(4) 0.2886(4) 0.0425(7) Uani 1 1 d . . .
O8 O 0.1689(5) 0.6510(6) 0.8234(6) 0.0931(14) Uani 1 1 d . . .
O7 O 0.3835(6) 0.6629(7) 1.0133(4) 0.0998(16) Uani 1 1 d . . .
C2 C 0.2683(5) 0.4297(4) 0.5300(4) 0.0452(8) Uani 1 1 d . . .
N5 N 0.1232(6) 0.1968(5) 0.5466(5) 0.0688(11) Uani 1 1 d . . .
O4 O 0.3028(6) 0.9532(5) 0.8040(5) 0.0859(12) Uani 1 1 d . . .
C3 C 0.2210(5) 0.2662(4) 0.4912(5) 0.0467(8) Uani 1 1 d . . .
O1 O 0.1981(7) 0.0502(5) 0.3943(6) 0.1036(16) Uani 1 1 d . . .
N10 N 0.5969(5) 0.6846(6) 0.8762(4) 0.0641(10) Uani 1 1 d . . .
C6 C 0.0404(6) 0.6861(6) 0.0913(5) 0.0623(11) Uani 1 1 d . . .
H2 H 0.0009 0.7581 0.0170 0.075 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0454(15) 0.0327(14) 0.0481(16) -0.0021(13) 0.0127(12) 0.0003(12)
O2 0.081(2) 0.050(2) 0.0576(17) -0.0076(15) -0.0028(15) -0.0012(16)
O3 0.088(2) 0.0465(17) 0.082(2) -0.0052(17) 0.0220(19) -0.0188(17)
N7 0.075(2) 0.0347(16) 0.0516(18) 0.0037(14) 0.0211(16) 0.0055(14)
C4 0.060(2) 0.0259(15) 0.067(2) -0.0008(15) 0.0301(18) -0.0143(14)
O6 0.078(2) 0.066(2) 0.076(2) 0.0038(19) 0.0094(17) 0.0158(19)
N2 0.062(2) 0.0342(14) 0.0480(16) -0.0018(14) 0.0113(15) 0.0033(13)
N3 0.074(2) 0.0347(16) 0.054(2) 0.0006(15) 0.0211(17) 0.0009(14)
N4 0.078(2) 0.0317(14) 0.074(2) -0.0042(17) 0.0334(19) -0.0057(16)
C1 0.0438(16) 0.0280(14) 0.0522(18) -0.0022(14) 0.0168(14) -0.0003(13)
N8 0.069(2) 0.0443(18) 0.058(2) -0.0107(16) 0.0110(17) -0.0007(16)
O5 0.069(2) 0.096(3) 0.100(3) -0.030(3) -0.010(2) -0.005(2)
N6 0.081(3) 0.0390(18) 0.055(2) -0.0076(15) -0.0006(18) -0.0036(16)
C7 0.057(2) 0.0427(19) 0.0444(18) -0.0034(15) 0.0134(16) -0.0011(15)
N9 0.076(3) 0.066(2) 0.063(2) -0.001(2) 0.027(2) 0.002(2)
C5 0.0476(18) 0.0306(16) 0.0502(18) -0.0004(14) 0.0166(14) 0.0021(12)
O8 0.072(2) 0.108(4) 0.106(3) -0.028(3) 0.036(2) -0.022(2)
O7 0.111(3) 0.136(5) 0.058(2) 0.010(2) 0.033(2) -0.010(3)
C2 0.054(2) 0.0317(16) 0.051(2) 0.0002(15) 0.0171(15) 0.0020(14)
N5 0.077(3) 0.047(2) 0.092(3) -0.007(2) 0.042(2) -0.0063(19)
O4 0.099(3) 0.061(2) 0.104(3) -0.008(2) 0.041(3) 0.016(2)
C3 0.053(2) 0.0258(15) 0.060(2) 0.0013(14) 0.0151(16) -0.0008(13)
O1 0.117(4) 0.051(2) 0.127(4) 0.000(3) 0.014(3) -0.007(2)
N10 0.060(2) 0.069(2) 0.055(2) 0.0015(19) 0.0063(16) 0.0025(19)
C6 0.081(3) 0.050(2) 0.055(2) 0.005(2) 0.020(2) 0.010(2)

_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
N1 C1 1.312(5) . ?
N1 N2 1.342(5) . ?
O2 C6 1.318(6) . ?
O2 N6 1.385(5) . ?
O3 N8 1.230(6) . ?
N7 C6 1.287(6) . ?
N7 C5 1.365(5) . ?
C4 O1 1.323(7) . ?
C4 N5 1.409(5) . ?
C4 H1 0.9300 . ?
O6 N10 1.217(6) . ?
N2 N3 1.329(5) . ?
N2 C7 1.419(5) . ?
N3 C2 1.333(5) . ?
N4 O1 1.297(6) . ?
N4 C3 1.348(5) . ?
C1 C2 1.414(5) . ?
C1 C5 1.459(5) . ?
N8 O4 1.212(6) . ?
N8 C7 1.512(6) . ?
O5 N10 1.191(6) . ?
N6 C5 1.285(5) . ?
C7 N10 1.535(6) . ?
C7 N9 1.569(6) . ?
N9 O8 1.187(6) . ?
N9 O7 1.194(6) . ?
C2 C3 1.480(5) . ?
N5 C3 1.275(6) . ?
C6 H2 0.9300 . ?

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 N2 102.8(3) . . ?
C6 O2 N6 106.1(3) . . ?
C6 N7 C5 101.4(4) . . ?
O1 C4 N5 106.0(3) . . ?
O1 C4 H1 127.0 . . ?
N5 C4 H1 127.0 . . ?
N3 N2 N1 116.8(3) . . ?
N3 N2 C7 119.4(4) . . ?
N1 N2 C7 122.3(3) . . ?
N2 N3 C2 102.4(4) . . ?
O1 N4 C3 102.5(4) . . ?
N1 C1 C2 109.1(3) . . ?
N1 C1 C5 121.2(3) . . ?
C2 C1 C5 129.6(3) . . ?
O4 N8 O3 127.8(5) . . ?
O4 N8 C7 116.7(4) . . ?
O3 N8 C7 115.5(4) . . ?
C5 N6 O2 103.6(3) . . ?
N2 C7 N8 112.2(3) . . ?
N2 C7 N10 113.9(3) . . ?
N8 C7 N10 107.0(3) . . ?
N2 C7 N9 109.0(3) . . ?
N8 C7 N9 107.8(3) . . ?
N10 C7 N9 106.7(3) . . ?
O8 N9 O7 130.6(5) . . ?
O8 N9 C7 114.2(4) . . ?
O7 N9 C7 115.2(4) . . ?
N6 C5 N7 114.8(3) . . ?
N6 C5 C1 122.2(3) . . ?
N7 C5 C1 122.9(3) . . ?
N3 C2 C1 108.8(3) . . ?
N3 C2 C3 120.6(4) . . ?
C1 C2 C3 130.6(4) . . ?
C3 N5 C4 103.1(4) . . ?
N5 C3 N4 115.5(4) . . ?
N5 C3 C2 120.2(4) . . ?
N4 C3 C2 124.3(4) . . ?
N4 O1 C4 112.8(5) . . ?
O5 N10 O6 127.8(5) . . ?
O5 N10 C7 116.4(4) . . ?
O6 N10 C7 115.8(4) . . ?
N7 C6 O2 114.1(4) . . ?
N7 C6 H2 122.9 . . ?
O2 C6 H2 122.9 . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full ACTA50
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.060
