# 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_mo_cr_dafo_red_0m
_database_code_depnum_ccdc_archive 'CCDC 2426705'
loop_
_audit_author_name
_audit_author_address
'Debangsu Sil'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mo_cr_dafo_red_0m   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data quality is poor due to air sensitivity of crystal, probably causing it to degrade over time. The crystal diffracted extremely weakly. Multiple attempts were made to grow better diffracting crystals, but the problem persists. However, we can still unambiguously confirm the metal ligand connectivity and the overall structure of the complex.
;
_vrf_PLAT020_mo_cr_dafo_red_0m   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.456 Report
RESPONSE: The data quality is poor due to air sensitivity of crystal, probably causing it to degrade over time. The crystal diffracted extremely weakly. Multiple attempts were made to grow better diffracting crystals, but the problem persists. However, we can still unambiguously confirm the metal ligand connectivity and the overall structure of the complex. 
;
# Added during the CSD deposition process: Thursday 13 March 2025 09:43 AM
# end Validation Reply Form

_audit_creation_date             2025-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
debangsu@iiserpune.ac.in
_chemical_name_common            ?
_chemical_name_systematic        CrDAFO
_chemical_formula_moiety         'C15 H6 Cr N2 O5, C11 H6 N2 O'
_chemical_formula_sum            'C26 H12 Cr N4 O6'
_chemical_formula_weight         528.40
_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 0.0033 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'
Cr Cr 0.3209 0.6236 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.339(6)
_cell_length_b                   29.542(16)
_cell_length_c                   6.845(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.381(14)
_cell_angle_gamma                90
_cell_volume                     2255(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3431
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1590 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.4602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4557
_diffrn_reflns_av_unetI/netI     0.2846
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33135
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1787
_reflns_number_total             4203
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2638
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.034
_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)+15.1950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C1(H1), C14(H14), C9(H9), C19(H19), C18(H18), C8(H8),
 C7(H7), C2(H2), C13(H13), C20(H20)
;
_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
Cr01 Cr 0.65662(12) 0.59096(5) 0.4110(2) 0.0257(4) Uani 1 1 d . . . . .
O1 O 1.0437(6) 0.4632(2) 0.1738(9) 0.0413(18) Uani 1 1 d . . . . .
O2 O 0.2437(5) 0.6443(2) 0.1341(9) 0.0396(17) Uani 1 1 d . . . . .
O3 O 0.6860(5) 0.5563(2) 0.8338(10) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.6478(6) 0.6854(2) 0.5661(10) 0.0492(19) Uani 1 1 d . . . . .
O6 O 0.5806(6) 0.6410(2) 0.0234(10) 0.0443(18) Uani 1 1 d . . . . .
N2 N 0.6731(6) 0.5248(2) 0.2803(10) 0.0238(18) Uani 1 1 d . . . . .
N1 N 0.8477(6) 0.5905(2) 0.4057(9) 0.0217(16) Uani 1 1 d . . . . .
N4 N -0.0343(7) 0.7662(2) 0.0181(11) 0.0330(19) Uani 1 1 d . . . . .
N3 N 0.2201(7) 0.8049(2) 0.1399(10) 0.0311(19) Uani 1 1 d . . . . .
O5 O 0.3941(6) 0.5788(3) 0.4163(10) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.7876(7) 0.5177(3) 0.2640(12) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.8783(7) 0.5517(3) 0.3289(12) 0.022(2) Uani 1 1 d . . . . .
C26 C 0.6156(7) 0.6202(3) 0.1662(13) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.2695(8) 0.7249(3) 0.1619(11) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.9880(7) 0.5363(3) 0.3027(12) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.2019(8) 0.6823(3) 0.1214(13) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.8359(8) 0.4797(3) 0.1878(12) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.1898(8) 0.7616(3) 0.1235(12) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.0659(8) 0.7423(3) 0.0626(12) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.0745(8) 0.6953(3) 0.0607(12) 0.026(2) Uani 1 1 d . . . . .
C3 C 1.0834(8) 0.5643(3) 0.3588(13) 0.034(2) Uani 1 1 d . . . . .
H3 H 1.162056 0.556140 0.342246 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3400(9) 0.8118(3) 0.1995(13) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.367701 0.842183 0.210019 0.044 Uiso 1 1 calc R U . . .
C1 C 0.9458(8) 0.6182(3) 0.4642(13) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.934373 0.646807 0.521409 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3887(9) 0.7330(3) 0.2235(12) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.444695 0.708916 0.249848 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9689(8) 0.4898(3) 0.2134(13) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.5991(8) 0.4900(3) 0.2124(13) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.516669 0.492135 0.221641 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6825(8) 0.5681(3) 0.6733(15) 0.034(2) Uani 1 1 d . . . . .
C19 C -0.1334(9) 0.6931(3) -0.0392(13) 0.042(3) Uani 1 1 d . . . . .
H19 H -0.206606 0.676968 -0.075155 0.051 Uiso 1 1 calc R U . . .
C18 C -0.0257(9) 0.6694(3) 0.0069(12) 0.033(2) Uani 1 1 d . . . . .
H18 H -0.022229 0.637355 0.001306 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6393(9) 0.4518(3) 0.1305(13) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.583301 0.428831 0.080306 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7579(9) 0.4457(3) 0.1189(13) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.784702 0.418772 0.064814 0.043 Uiso 1 1 calc R U . . .
C2 C 1.0594(8) 0.6057(3) 0.4424(13) 0.032(2) Uani 1 1 d . . . . .
H2 H 1.123899 0.625999 0.485503 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4249(8) 0.7776(3) 0.2460(13) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.506705 0.784893 0.292767 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6534(8) 0.6480(3) 0.5098(13) 0.033(2) Uani 1 1 d . . . . .
C20 C -0.1341(9) 0.7401(4) -0.0329(14) 0.042(3) Uani 1 1 d . . . . .
H20 H -0.209275 0.754987 -0.066279 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4947(9) 0.5835(3) 0.4113(13) 0.040(3) Uani 1 1 d . . . . .


_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
Cr01 N2 2.171(7) . ?
Cr01 N1 2.174(6) . ?
Cr01 C26 1.868(9) . ?
Cr01 C23 1.891(10) . ?
Cr01 C24 1.819(10) . ?
Cr01 C25 1.850(10) . ?
O1 C5 1.220(9) . ?
O2 C16 1.216(9) . ?
O3 C23 1.147(10) . ?
O4 C24 1.174(10) . ?
O6 C26 1.163(9) . ?
N2 C10 1.339(10) . ?
N2 C9 1.355(10) . ?
N1 C11 1.333(10) . ?
N1 C1 1.382(10) . ?
N4 C21 1.326(10) . ?
N4 C20 1.363(11) . ?
N3 C22 1.324(10) . ?
N3 C12 1.362(11) . ?
O5 C25 1.155(10) . ?
C10 C11 1.449(11) . ?
C10 C6 1.391(11) . ?
C11 C4 1.367(11) . ?
C15 C16 1.473(11) . ?
C15 C22 1.404(11) . ?
C15 C14 1.362(11) . ?
C4 C3 1.361(11) . ?
C4 C5 1.504(11) . ?
C16 C17 1.480(12) . ?
C6 C5 1.516(12) . ?
C6 C7 1.366(12) . ?
C22 C21 1.504(12) . ?
C21 C17 1.390(11) . ?
C17 C18 1.364(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.399(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(12) . ?
C19 C20 1.389(12) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.372(12) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C20 H20 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
N2 Cr01 N1 80.0(3) . . ?
C26 Cr01 N2 94.1(3) . . ?
C26 Cr01 N1 94.4(3) . . ?
C26 Cr01 C23 171.0(4) . . ?
C23 Cr01 N2 93.5(3) . . ?
C23 Cr01 N1 91.7(3) . . ?
C24 Cr01 N2 175.0(3) . . ?
C24 Cr01 N1 95.7(3) . . ?
C24 Cr01 C26 83.5(4) . . ?
C24 Cr01 C23 89.3(4) . . ?
C24 Cr01 C25 91.3(4) . . ?
C25 Cr01 N2 93.0(4) . . ?
C25 Cr01 N1 172.7(4) . . ?
C25 Cr01 C26 88.2(4) . . ?
C25 Cr01 C23 86.6(4) . . ?
C10 N2 Cr01 109.4(5) . . ?
C10 N2 C9 113.7(7) . . ?
C9 N2 Cr01 136.9(6) . . ?
C11 N1 Cr01 110.1(5) . . ?
C11 N1 C1 111.8(7) . . ?
C1 N1 Cr01 138.1(6) . . ?
C21 N4 C20 113.3(8) . . ?
C22 N3 C12 113.6(8) . . ?
N2 C10 C11 120.7(8) . . ?
N2 C10 C6 127.7(8) . . ?
C6 C10 C11 111.6(8) . . ?
N1 C11 C10 119.7(8) . . ?
N1 C11 C4 130.3(8) . . ?
C4 C11 C10 110.0(8) . . ?
O6 C26 Cr01 172.3(8) . . ?
C22 C15 C16 109.2(7) . . ?
C14 C15 C16 131.4(8) . . ?
C14 C15 C22 119.4(8) . . ?
C11 C4 C5 106.8(7) . . ?
C3 C4 C11 117.1(8) . . ?
C3 C4 C5 136.0(8) . . ?
O2 C16 C15 126.3(8) . . ?
O2 C16 C17 127.5(8) . . ?
C15 C16 C17 106.2(7) . . ?
C10 C6 C5 104.5(8) . . ?
C7 C6 C10 116.6(8) . . ?
C7 C6 C5 138.9(8) . . ?
N3 C22 C15 125.5(8) . . ?
N3 C22 C21 127.2(8) . . ?
C15 C22 C21 107.3(7) . . ?
N4 C21 C22 125.5(8) . . ?
N4 C21 C17 126.0(8) . . ?
C17 C21 C22 108.5(8) . . ?
C21 C17 C16 108.8(8) . . ?
C18 C17 C16 130.8(8) . . ?
C18 C17 C21 120.4(9) . . ?
C4 C3 H3 121.8 . . ?
C4 C3 C2 116.4(8) . . ?
C2 C3 H3 121.8 . . ?
N3 C12 H12 117.6 . . ?
N3 C12 C13 124.9(8) . . ?
C13 C12 H12 117.6 . . ?
N1 C1 H1 118.9 . . ?
C2 C1 N1 122.1(8) . . ?
C2 C1 H1 118.9 . . ?
C15 C14 H14 121.3 . . ?
C15 C14 C13 117.5(9) . . ?
C13 C14 H14 121.3 . . ?
O1 C5 C4 128.5(9) . . ?
O1 C5 C6 124.4(8) . . ?
C4 C5 C6 107.1(7) . . ?
N2 C9 H9 118.9 . . ?
N2 C9 C8 122.2(9) . . ?
C8 C9 H9 118.9 . . ?
O3 C23 Cr01 172.4(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.3(9) . . ?
C17 C18 C19 115.7(9) . . ?
C17 C18 H18 122.1 . . ?
C19 C18 H18 122.1 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.1(9) . . ?
C7 C8 H8 118.9 . . ?
C6 C7 C8 117.6(8) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C3 C2 H2 118.8 . . ?
C1 C2 C3 122.3(8) . . ?
C1 C2 H2 118.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(9) . . ?
C14 C13 H13 120.4 . . ?
O4 C24 Cr01 177.0(8) . . ?
N4 C20 C19 124.4(9) . . ?
N4 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
O5 C25 Cr01 178.4(8) . . ?

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
Cr01 N2 C10 C11 -0.1(9) . . . . ?
Cr01 N2 C10 C6 -179.9(7) . . . . ?
Cr01 N2 C9 C8 178.2(6) . . . . ?
Cr01 N1 C11 C10 0.1(9) . . . . ?
Cr01 N1 C11 C4 -177.8(8) . . . . ?
Cr01 N1 C1 C2 177.7(6) . . . . ?
O2 C16 C17 C21 -178.8(9) . . . . ?
O2 C16 C17 C18 0.6(15) . . . . ?
N2 C10 C11 N1 0.0(12) . . . . ?
N2 C10 C11 C4 178.3(7) . . . . ?
N2 C10 C6 C5 -178.0(8) . . . . ?
N2 C10 C6 C7 0.8(13) . . . . ?
N2 C9 C8 C7 2.4(14) . . . . ?
N1 C11 C4 C3 -1.3(14) . . . . ?
N1 C11 C4 C5 178.7(8) . . . . ?
N1 C1 C2 C3 0.3(13) . . . . ?
N4 C21 C17 C16 -179.5(8) . . . . ?
N4 C21 C17 C18 1.0(14) . . . . ?
N3 C22 C21 N4 -1.1(14) . . . . ?
N3 C22 C21 C17 178.8(8) . . . . ?
N3 C12 C13 C14 3.0(13) . . . . ?
C10 N2 C9 C8 -1.5(12) . . . . ?
C10 C11 C4 C3 -179.3(7) . . . . ?
C10 C11 C4 C5 0.6(9) . . . . ?
C10 C6 C5 O1 175.8(8) . . . . ?
C10 C6 C5 C4 -1.7(9) . . . . ?
C10 C6 C7 C8 0.0(12) . . . . ?
C11 N1 C1 C2 0.1(11) . . . . ?
C11 C10 C6 C5 2.2(9) . . . . ?
C11 C10 C6 C7 -179.0(7) . . . . ?
C11 C4 C3 C2 1.4(12) . . . . ?
C11 C4 C5 O1 -176.7(9) . . . . ?
C11 C4 C5 C6 0.7(9) . . . . ?
C15 C16 C17 C21 0.5(9) . . . . ?
C15 C16 C17 C18 -180.0(9) . . . . ?
C15 C22 C21 N4 178.5(8) . . . . ?
C15 C22 C21 C17 -1.6(9) . . . . ?
C15 C14 C13 C12 -2.1(12) . . . . ?
C4 C3 C2 C1 -1.1(13) . . . . ?
C16 C15 C22 N3 -178.4(8) . . . . ?
C16 C15 C22 C21 1.9(9) . . . . ?
C16 C15 C14 C13 179.2(8) . . . . ?
C16 C17 C18 C19 179.1(8) . . . . ?
C6 C10 C11 N1 179.8(7) . . . . ?
C6 C10 C11 C4 -1.9(10) . . . . ?
C22 N3 C12 C13 -1.9(12) . . . . ?
C22 C15 C16 O2 177.8(8) . . . . ?
C22 C15 C16 C17 -1.6(9) . . . . ?
C22 C15 C14 C13 0.4(12) . . . . ?
C22 C21 C17 C16 0.6(9) . . . . ?
C22 C21 C17 C18 -178.9(8) . . . . ?
C21 N4 C20 C19 -0.2(13) . . . . ?
C21 C17 C18 C19 -1.5(12) . . . . ?
C3 C4 C5 O1 3.3(17) . . . . ?
C3 C4 C5 C6 -179.4(10) . . . . ?
C12 N3 C22 C15 0.1(12) . . . . ?
C12 N3 C22 C21 179.6(8) . . . . ?
C1 N1 C11 C10 178.4(7) . . . . ?
C1 N1 C11 C4 0.4(13) . . . . ?
C14 C15 C16 O2 -1.1(15) . . . . ?
C14 C15 C16 C17 179.5(9) . . . . ?
C14 C15 C22 N3 0.6(13) . . . . ?
C14 C15 C22 C21 -179.0(7) . . . . ?
C5 C4 C3 C2 -178.5(9) . . . . ?
C5 C6 C7 C8 178.4(10) . . . . ?
C9 N2 C10 C11 179.7(7) . . . . ?
C9 N2 C10 C6 -0.1(12) . . . . ?
C9 C8 C7 C6 -1.5(14) . . . . ?
C18 C19 C20 N4 -0.5(15) . . . . ?
C7 C6 C5 O1 -2.7(17) . . . . ?
C7 C6 C5 C4 179.8(10) . . . . ?
C20 N4 C21 C22 179.8(8) . . . . ?
C20 N4 C21 C17 -0.1(13) . . . . ?
C20 C19 C18 C17 1.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cr_1_aa_blkl_0m
_database_code_depnum_ccdc_archive 'CCDC 2431020'
loop_
_audit_author_name
_audit_author_address
'Debangsu Sil'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2025-03-13 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H6 Cr N2 O5'
_chemical_formula_sum            'C15 H6 Cr N2 O5'
_chemical_formula_weight         346.22
_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 0.0033 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'
Cr Cr 0.3209 0.6236 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   6.9252(11)
_cell_length_b                   12.898(2)
_cell_length_c                   15.288(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.937(5)
_cell_angle_gamma                90
_cell_volume                     1365.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.8715.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21604
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.749
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2440
_reflns_number_total             2605
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.082
_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)+(0.0361P)²+1.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C14(H14), C13(H13), C6(H6), C7(H7)
;
_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
Cr1 Cr 0.70593(4) 0.22287(2) 0.53490(2) 0.01380(10) Uani 1 1 d . . . . .
O5 O 1.06449(18) 0.38937(11) 0.19202(8) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.84188(19) 0.16643(11) 0.41793(9) 0.0155(3) Uani 1 1 d . . . . .
O1 O 0.29656(18) 0.21401(12) 0.46040(9) 0.0310(3) Uani 1 1 d . . . . .
O3 O 1.0771(2) 0.19458(12) 0.64256(9) 0.0314(3) Uani 1 1 d . . . . .
O4 O 0.5918(2) 0.01665(11) 0.60689(10) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.77670(19) 0.36971(11) 0.47310(9) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.5336(2) 0.32033(14) 0.69320(9) 0.0410(4) Uani 1 1 d . . . . .
C11 C 0.9235(2) 0.42097(13) 0.33556(11) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.9436(3) 0.20947(13) 0.59973(11) 0.0190(4) Uani 1 1 d . . . . .
C15 C 0.7476(2) 0.47207(13) 0.48876(12) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.689321 0.491575 0.540611 0.022 Uiso 1 1 calc R U . . .
C1 C 0.4547(3) 0.22060(13) 0.48397(11) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.8631(2) 0.35096(13) 0.39782(11) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.8964(2) 0.24629(13) 0.36989(11) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.8810(2) 0.07284(13) 0.38188(11) 0.0189(4) Uani 1 1 d . . . . .
H5 H 0.849010 0.013104 0.412485 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8015(2) 0.54882(13) 0.43023(12) 0.0213(4) Uani 1 1 d . . . . .
H14 H 0.777130 0.617832 0.443795 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9811(2) 0.24518(14) 0.28818(11) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.8915(3) 0.52509(14) 0.35150(12) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.927589 0.576282 0.312169 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0031(2) 0.35787(14) 0.26053(11) 0.0185(4) Uani 1 1 d . . . . .
C6 C 0.9670(2) 0.06304(14) 0.30087(12) 0.0219(4) Uani 1 1 d . . . . .
H6 H 0.991488 -0.002848 0.278988 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6405(3) 0.09550(14) 0.57782(11) 0.0215(4) Uani 1 1 d . . . . .
C7 C 1.0176(2) 0.14971(14) 0.25142(11) 0.0199(4) Uani 1 1 d . . . . .
H7 H 1.072936 0.143327 0.196667 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6013(3) 0.28448(14) 0.63182(12) 0.0219(4) Uani 1 1 d . . . . .


_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
Cr1 N1 2.1608(14) . ?
Cr1 N2 2.1759(14) . ?
Cr1 C3 1.9152(19) . ?
Cr1 C1 1.8950(19) . ?
Cr1 C4 1.8289(18) . ?
Cr1 C2 1.8405(18) . ?
O5 C10 1.207(2) . ?
N1 C9 1.324(2) . ?
N1 C5 1.356(2) . ?
O1 C1 1.150(2) . ?
O3 C3 1.140(2) . ?
O4 C4 1.162(2) . ?
N2 C15 1.357(2) . ?
N2 C12 1.328(2) . ?
O2 C2 1.153(2) . ?
C11 C12 1.382(2) . ?
C11 C13 1.383(3) . ?
C11 C10 1.517(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(3) . ?
C12 C9 1.436(2) . ?
C9 C8 1.389(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(3) . ?
C8 C10 1.522(2) . ?
C8 C7 1.379(3) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.397(3) . ?
C7 H7 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
N1 Cr1 N2 80.19(5) . . ?
C3 Cr1 N1 90.88(6) . . ?
C3 Cr1 N2 96.06(6) . . ?
C1 Cr1 N1 93.69(6) . . ?
C1 Cr1 N2 92.69(6) . . ?
C1 Cr1 C3 170.71(7) . . ?
C4 Cr1 N1 96.21(7) . . ?
C4 Cr1 N2 175.23(7) . . ?
C4 Cr1 C3 87.08(8) . . ?
C4 Cr1 C1 84.39(8) . . ?
C4 Cr1 C2 89.76(8) . . ?
C2 Cr1 N1 173.91(7) . . ?
C2 Cr1 N2 93.92(7) . . ?
C2 Cr1 C3 88.21(8) . . ?
C2 Cr1 C1 88.07(8) . . ?
C9 N1 Cr1 109.21(11) . . ?
C9 N1 C5 113.99(14) . . ?
C5 N1 Cr1 136.78(12) . . ?
C15 N2 Cr1 137.29(12) . . ?
C12 N2 Cr1 109.01(11) . . ?
C12 N2 C15 113.59(14) . . ?
C12 C11 C13 117.49(16) . . ?
C12 C11 C10 106.74(15) . . ?
C13 C11 C10 135.66(16) . . ?
O3 C3 Cr1 173.77(15) . . ?
N2 C15 H15 118.8 . . ?
N2 C15 C14 122.48(16) . . ?
C14 C15 H15 118.8 . . ?
O1 C1 Cr1 173.17(15) . . ?
N2 C12 C11 128.60(16) . . ?
N2 C12 C9 120.39(15) . . ?
C11 C12 C9 110.95(15) . . ?
N1 C9 C12 121.20(15) . . ?
N1 C9 C8 128.28(16) . . ?
C8 C9 C12 110.46(15) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C6 122.33(16) . . ?
C6 C5 H5 118.8 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.78(16) . . ?
C13 C14 H14 119.1 . . ?
C9 C8 C10 106.60(15) . . ?
C7 C8 C9 117.31(16) . . ?
C7 C8 C10 136.04(16) . . ?
C11 C13 C14 116.05(16) . . ?
C11 C13 H13 122.0 . . ?
C14 C13 H13 122.0 . . ?
O5 C10 C11 127.78(17) . . ?
O5 C10 C8 126.92(16) . . ?
C11 C10 C8 105.25(14) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.65(16) . . ?
C7 C6 H6 119.2 . . ?
O4 C4 Cr1 176.89(16) . . ?
C8 C7 C6 116.40(16) . . ?
C8 C7 H7 121.8 . . ?
C6 C7 H7 121.8 . . ?
O2 C2 Cr1 178.03(18) . . ?

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
Cr1 N1 C9 C12 0.08(18) . . . . ?
Cr1 N1 C9 C8 -176.84(14) . . . . ?
Cr1 N1 C5 C6 177.27(12) . . . . ?
Cr1 N2 C15 C14 -174.80(12) . . . . ?
Cr1 N2 C12 C11 176.46(14) . . . . ?
Cr1 N2 C12 C9 -0.33(18) . . . . ?
N1 C9 C8 C10 176.74(16) . . . . ?
N1 C9 C8 C7 -1.2(3) . . . . ?
N1 C5 C6 C7 -0.3(3) . . . . ?
N2 C15 C14 C13 -0.7(3) . . . . ?
N2 C12 C9 N1 0.2(2) . . . . ?
N2 C12 C9 C8 177.61(14) . . . . ?
C11 C12 C9 N1 -177.13(15) . . . . ?
C11 C12 C9 C8 0.3(2) . . . . ?
C15 N2 C12 C11 -0.4(2) . . . . ?
C15 N2 C12 C9 -177.22(14) . . . . ?
C15 C14 C13 C11 -0.1(3) . . . . ?
C12 N2 C15 C14 0.9(2) . . . . ?
C12 C11 C13 C14 0.5(2) . . . . ?
C12 C11 C10 O5 177.30(17) . . . . ?
C12 C11 C10 C8 -0.25(17) . . . . ?
C12 C9 C8 C10 -0.44(18) . . . . ?
C12 C9 C8 C7 -178.38(14) . . . . ?
C9 N1 C5 C6 -1.3(2) . . . . ?
C9 C8 C10 O5 -177.16(16) . . . . ?
C9 C8 C10 C11 0.42(17) . . . . ?
C9 C8 C7 C6 -0.6(2) . . . . ?
C5 N1 C9 C12 179.01(15) . . . . ?
C5 N1 C9 C8 2.1(2) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C13 C11 C12 N2 -0.2(3) . . . . ?
C13 C11 C12 C9 176.79(15) . . . . ?
C13 C11 C10 O5 1.4(3) . . . . ?
C13 C11 C10 C8 -176.18(19) . . . . ?
C10 C11 C12 N2 -177.04(16) . . . . ?
C10 C11 C12 C9 -0.01(18) . . . . ?
C10 C11 C13 C14 176.09(17) . . . . ?
C10 C8 C7 C6 -177.73(18) . . . . ?
C7 C8 C10 O5 0.2(3) . . . . ?
C7 C8 C10 C11 177.79(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
