# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_7221
_database_code_depnum_ccdc_archive 'CCDC 2528700'
loop_
_audit_author_name
_audit_author_address
'Josipa Sarjanovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2025-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Mo N2 O6'
_chemical_formula_sum            'C13 H12 Mo N2 O6'
_chemical_formula_weight         388.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H12 N2 O6 Mo'
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'
Mo Mo -0.0483 2.7339 '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           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                   7.4144(2)
_cell_length_b                   9.9662(2)
_cell_length_c                   18.8356(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.188(2)
_cell_angle_gamma                90
_cell_volume                     1365.38(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    169.97(10)
_cell_measurement_theta_max      78.0580
_cell_measurement_theta_min      4.7510
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    8.187
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.038
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0438
0 1 0 0.0132
2 0 -1 0.0549
2 -2 -1 0.0583
-2 -1 0 0.0945
0 0 -1 0.0231
0 0 1 0.0019

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.025
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
-0.0001 -1.0001 0.0009 0.0756 -0.0091 0.1347
0.0001 1.0001 -0.0009 -0.0756 0.0091 -0.1347
1.9999 0.0016 -1.0035 -0.3700 -0.0124 0.2066
1.9997 -1.9986 -1.0017 -0.2187 -0.0306 0.4760
-2.0017 -1.0011 0.0050 0.4171 0.1654 -0.0453
-0.0016 0.0007 -0.9994 -0.0285 0.1621 0.0266
0.0016 -0.0007 0.9994 0.0285 -0.1621 -0.0266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.055
_diffrn_reflns_theta_min         4.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.40    --  113.25-125.00  60.00  134
  2  ω     42.00  88.00   0.50    0.10    --   47.74-125.00 -60.00   92
  3  ω     85.00 110.00   0.50    0.40    --  113.25-125.00-150.00   50
  4  ω     79.00 105.00   0.50    0.40    --  113.25-125.00-180.00   52
  5  ω     45.00  77.00   0.50    0.40    --  113.25-125.00-180.00   64
  6  ω     58.00  83.00   0.50    0.40    --  113.25-125.00-120.00   50
  7  ω     45.00  71.00   0.50    0.40    --  113.25-125.00 -60.00   52
  8  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 -60.00   50
  9  ω     86.00 111.00   0.50    0.40    --  113.25-125.00   0.00   50
 10  ω     55.00  80.00   0.50    0.40    --  113.25-125.00 150.00   50
 11  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 150.00   50
 12  ω     69.00 100.00   0.50    0.40    --  113.25 -95.00  30.00   62
 13  ω     53.00  79.00   0.50    0.40    --  113.25-125.00   0.00   52
 14  ω     55.00  98.00   0.50    0.40    --  113.25 -95.00 -60.00   86
 15  ω     58.00  86.00   0.50    0.40    --  113.25 -95.00-120.00   56
 16  ω     69.00 105.00   0.50    0.40    --  113.25 -95.00-150.00   72
 17  ω     43.00  69.00   0.50    0.40    --  113.25 -95.00   0.00   52
 18  ω     44.00  70.00   0.50    0.40    --  113.25 -95.00 120.00   52
 19  ω     45.00  70.00   0.50    0.40    --  113.25 -95.00 150.00   50
 20  ω     81.00 106.00   0.50    0.40    --  113.25 -95.00 150.00   50
 21  ω     44.00  99.00   0.50    0.40    --  113.25 -95.00 -90.00  110
 22  ω     43.00  69.00   0.50    0.40    --  113.25 -95.00-180.00   52
 23  ω     77.00 103.00   0.50    0.40    --  113.25 -95.00-180.00   52
 24  ω     73.00 105.00   0.50    0.40    --  113.25 -95.00  60.00   64
 25  ω     44.00  82.00   0.50    0.40    --  113.25 -77.00  60.00   76
 26  ω     66.00  91.00   0.50    0.40    --  113.25 -77.00 120.00   50
 27  ω     47.00  73.00   0.50    0.40    --  113.25 -77.00  30.00   52
 28  ω     45.00  70.00   0.50    0.40    --  113.25 -61.00   0.00   50
 29  ω     58.00  84.00   0.50    0.40    --  113.25 -77.00 -30.00   52
 30  ω     58.00  84.00   0.50    0.40    --  113.25 -77.00-180.00   52
 31  ω     45.00  70.00   0.50    0.40    --  113.25 -61.00-120.00   50
 32  ω     45.00 105.00   0.50    0.40    --  113.25 -77.00 -60.00  120
 33  ω     44.00  69.00   0.50    0.40    --  113.25 -61.00  60.00   50
 34  ω     44.00  70.00   0.50    0.40    --  113.25 -61.00 120.00   52
 35  ω     42.00  70.00   0.50    0.40    --  113.25 -61.00 150.00   56
 36  ω    112.00 176.00   0.50    0.40    --  113.25  61.00 -90.00  128
 37  ω    103.00 178.00   0.50    0.40    --  113.25  39.00-110.00  150
 38  ω     97.00 124.00   0.50    0.40    --  113.25  61.00-150.00   54
 39  ω    104.00 175.00   0.50    0.40    --  113.25  45.00 -60.00  142
 40  ω    113.00 157.00   0.50    0.40    --  113.25  45.00 -30.00   88
 41  ω    107.00 150.00   0.50    0.40    --  113.25  45.00  60.00   86
 42  ω    102.00 175.00   0.50    0.40    --  113.25  30.00  30.00  146
 43  ω     49.00 119.00   0.50    0.10    --   47.74  39.00-110.00  140
 44  ω    112.00 138.00   0.50    0.40    --  113.25  30.00-150.00   52
 45  ω    144.00 178.00   0.50    0.40    --  113.25  30.00-150.00   68
 46  ω    128.00 168.00   0.50    0.40    --  113.25  15.00-180.00   80
 47  ω    126.00 152.00   0.50    0.40    --  113.25 125.00-150.00   52
 48  ω    -15.00  10.00   0.50    0.10    --   47.74 -39.00  95.00   50
 49  ω    -20.00  66.00   0.50    0.10    --   47.74 -77.00 120.00  172
 50  ω    -27.00  23.00   0.50    0.10    --   47.74 -19.00 -30.00  100
 51  ω   -101.00 -34.00   0.50    0.10    --  -47.74 -39.00  95.00  134
 52  ω   -113.00 -82.00   0.50    0.40    --  -91.75 -39.00  95.00   62
 53  ω    -51.00 -21.00   0.50    0.40    --  -91.75  45.00  60.00   60
 54  ω    -59.00 -28.00   0.50    0.40    --  -91.75 125.00 -30.00   62
 55  ω    -44.00 -18.00   0.50    0.10    --  -47.74  39.00-110.00   52
 56  ω    -17.00   9.00   0.50    0.10    --  -47.74  39.00-110.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1704858000
_diffrn_orient_matrix_UB_12      -0.0755758000
_diffrn_orient_matrix_UB_13      0.0287935000
_diffrn_orient_matrix_UB_21      -0.0875118000
_diffrn_orient_matrix_UB_22      0.0089345000
_diffrn_orient_matrix_UB_23      -0.1620022000
_diffrn_orient_matrix_UB_31      0.0899522000
_diffrn_orient_matrix_UB_32      -0.1346894000
_diffrn_orient_matrix_UB_33      -0.0268497000
_diffrn_oxdiff_digest_hkl        
;
01fd8c943e2133d9dc825d9e12d6af5f9f206c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2552
_reflns_number_total             2936
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.094
_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)+(0.0504P)²+3.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H6-O6
 0.82 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6A), C12(H12), C9(H9), C3(H3), C11(H11), C10(H10), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mo1 Mo 0.78907(4) 0.75416(3) 0.58193(2) 0.02624(14) Uani 1 1 d . . . . .
O2 O 0.7074(4) 0.6048(3) 0.64128(16) 0.0295(6) Uani 1 1 d . . . . .
O3 O 0.8022(4) 0.8344(3) 0.49023(17) 0.0330(6) Uani 1 1 d . . . . .
O6 O 0.4773(4) 0.7498(3) 0.53718(18) 0.0325(7) Uani 1 1 d D . . . .
O1 O 0.6172(5) 0.2525(3) 0.63338(18) 0.0325(6) Uani 1 1 d . . . . .
O4 O 0.7327(4) 0.8856(3) 0.63086(17) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.6949(4) 0.4546(3) 0.54700(18) 0.0257(6) Uani 1 1 d . . . . .
O5 O 1.0176(5) 0.7261(3) 0.6129(2) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.7487(4) 0.5686(3) 0.51332(18) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.6360(5) 0.3798(4) 0.6607(2) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.7785(5) 0.5520(4) 0.4491(2) 0.0263(8) Uani 1 1 d . . . . .
H6A H 0.761349 0.464672 0.428599 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6821(5) 0.4837(4) 0.6132(2) 0.0251(7) Uani 1 1 d . . . . .
C8 C 0.8486(6) 0.7930(4) 0.4283(2) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.8361(5) 0.6569(4) 0.4059(2) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.8791(6) 0.6254(5) 0.3385(2) 0.0320(9) Uani 1 1 d . . . . .
H12 H 0.867099 0.535161 0.321987 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9101(6) 0.8903(4) 0.3845(3) 0.0339(9) Uani 1 1 d . . . . .
H9 H 0.921930 0.981261 0.399850 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6153(6) 0.3820(4) 0.7302(2) 0.0320(9) Uani 1 1 d . . . . .
H3 H 0.622462 0.458223 0.760890 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9377(6) 0.7208(5) 0.2958(3) 0.0360(9) Uani 1 1 d . . . . .
H11 H 0.967448 0.696482 0.250718 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9535(6) 0.8537(5) 0.3191(3) 0.0363(9) Uani 1 1 d . . . . .
H10 H 0.994535 0.919904 0.289562 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5802(7) 0.2462(4) 0.7483(3) 0.0374(10) Uani 1 1 d . . . . .
H2 H 0.558513 0.213862 0.793310 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5843(6) 0.1742(4) 0.6885(3) 0.0372(10) Uani 1 1 d . . . . .
H1 H 0.566457 0.079895 0.685117 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3552(6) 0.8614(4) 0.5309(3) 0.0392(10) Uani 1 1 d . . . . .
H13A H 0.343442 0.901130 0.482639 0.059 Uiso 1 1 calc R U . . .
H13B H 0.403923 0.928526 0.567652 0.059 Uiso 1 1 calc R U . . .
H13C H 0.234226 0.831239 0.538113 0.059 Uiso 1 1 calc R U . . .
H6 H 0.434(8) 0.688(4) 0.510(3) 0.047 Uiso 1 1 d D U . . .


_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
Mo1 O2 2.024(3) . ?
Mo1 O3 1.923(3) . ?
Mo1 O6 2.302(3) . ?
Mo1 O4 1.700(3) . ?
Mo1 O5 1.704(3) . ?
Mo1 N2 2.243(3) . ?
O2 C5 1.317(5) . ?
O3 C8 1.343(5) . ?
O6 C13 1.424(5) . ?
O6 H6 0.82(2) . ?
O1 C4 1.366(5) . ?
O1 C1 1.358(5) . ?
N1 N2 1.396(4) . ?
N1 C5 1.301(5) . ?
N2 C6 1.282(5) . ?
C4 C5 1.452(5) . ?
C4 C3 1.348(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.439(5) . ?
C8 C7 1.418(6) . ?
C8 C9 1.406(6) . ?
C7 C12 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.432(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(7) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.340(7) . ?
C1 H1 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O2 Mo1 O6 78.55(12) . . ?
O2 Mo1 N2 71.99(11) . . ?
O3 Mo1 O2 151.02(12) . . ?
O3 Mo1 O6 84.32(13) . . ?
O3 Mo1 N2 81.36(12) . . ?
O4 Mo1 O2 97.82(14) . . ?
O4 Mo1 O3 103.13(13) . . ?
O4 Mo1 O6 82.99(13) . . ?
O4 Mo1 O5 105.87(16) . . ?
O4 Mo1 N2 158.21(14) . . ?
O5 Mo1 O2 94.28(15) . . ?
O5 Mo1 O3 98.94(16) . . ?
O5 Mo1 O6 169.43(13) . . ?
O5 Mo1 N2 94.28(14) . . ?
N2 Mo1 O6 76.19(11) . . ?
C5 O2 Mo1 119.1(2) . . ?
C8 O3 Mo1 135.9(3) . . ?
Mo1 O6 H6 119(4) . . ?
C13 O6 Mo1 126.3(3) . . ?
C13 O6 H6 111(4) . . ?
C1 O1 C4 105.4(3) . . ?
C5 N1 N2 109.5(3) . . ?
N1 N2 Mo1 115.3(2) . . ?
C6 N2 Mo1 128.5(3) . . ?
C6 N2 N1 116.1(3) . . ?
O1 C4 C5 116.7(4) . . ?
C3 C4 O1 111.0(4) . . ?
C3 C4 C5 132.2(4) . . ?
N2 C6 H6A 117.9 . . ?
N2 C6 C7 124.3(4) . . ?
C7 C6 H6A 117.9 . . ?
O2 C5 C4 116.0(3) . . ?
N1 C5 O2 123.9(3) . . ?
N1 C5 C4 120.1(3) . . ?
O3 C8 C7 122.6(4) . . ?
O3 C8 C9 117.7(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C7 C6 122.5(4) . . ?
C12 C7 C6 119.5(4) . . ?
C12 C7 C8 118.1(4) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 H12 119.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C4 C3 H3 127.0 . . ?
C4 C3 C2 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C3 C2 H2 127.1 . . ?
C1 C2 C3 105.7(4) . . ?
C1 C2 H2 127.1 . . ?
O1 C1 H1 124.1 . . ?
C2 C1 O1 111.8(4) . . ?
C2 C1 H1 124.1 . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
Mo1 O2 C5 N1 -4.6(5) . . . . ?
Mo1 O2 C5 C4 175.9(3) . . . . ?
Mo1 O3 C8 C7 25.4(6) . . . . ?
Mo1 O3 C8 C9 -155.2(3) . . . . ?
Mo1 N2 C6 C7 -3.9(6) . . . . ?
O3 C8 C7 C6 -2.1(6) . . . . ?
O3 C8 C7 C12 176.8(4) . . . . ?
O3 C8 C9 C10 -177.8(4) . . . . ?
O1 C4 C5 O2 -177.3(3) . . . . ?
O1 C4 C5 N1 3.2(6) . . . . ?
O1 C4 C3 C2 -0.2(5) . . . . ?
N1 N2 C6 C7 -179.5(4) . . . . ?
N2 N1 C5 O2 3.3(5) . . . . ?
N2 N1 C5 C4 -177.2(3) . . . . ?
N2 C6 C7 C8 -6.2(6) . . . . ?
N2 C6 C7 C12 174.9(4) . . . . ?
C4 O1 C1 C2 0.5(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C6 C7 C12 C11 -178.8(4) . . . . ?
C5 N1 N2 Mo1 -0.7(4) . . . . ?
C5 N1 N2 C6 175.6(4) . . . . ?
C5 C4 C3 C2 -176.7(4) . . . . ?
C8 C7 C12 C11 2.3(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C7 C12 C11 C10 -0.8(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C9 C8 C7 C6 178.5(4) . . . . ?
C9 C8 C7 C12 -2.7(6) . . . . ?
C3 C4 C5 O2 -0.9(7) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
C3 C2 C1 O1 -0.6(6) . . . . ?
C1 O1 C4 C5 176.9(4) . . . . ?
C1 O1 C4 C3 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.226
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_exp_7265_auto
_database_code_depnum_ccdc_archive 'CCDC 2528701'
loop_
_audit_author_name
_audit_author_address
'Josipa Sarjanovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2025-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Mo N2 O6'
_chemical_formula_sum            'C12 H10 Mo N2 O6'
_chemical_formula_weight         374.16
_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'
Mo Mo -0.0483 2.7339 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1957(4)
_cell_length_b                   10.5996(3)
_cell_length_c                   12.6277(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.654(5)
_cell_angle_gamma                90
_cell_volume                     1285.17(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5901
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      78.4410
_cell_measurement_theta_min      4.8610
_shelx_estimated_absorpt_T_max   0.276
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10190
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.351
_diffrn_reflns_theta_min         4.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 141.00   0.50    0.05    --  113.25  77.00   0.00   86
  2  ω    150.00 176.00   0.50    0.05    --  113.25  77.00   0.00   52
  3  ω    114.00 178.00   0.50    0.05    --  113.25  61.00  30.00  128
  4  ω    143.00 168.00   0.50    0.05    --  113.25  30.00  90.00   50
  5  ω    102.00 160.00   0.50    0.05    --  113.25  46.00 111.00  116
  6  ω    103.00 128.00   0.50    0.05    --  113.25  30.00  90.00   50
  7  ω     51.00  98.00   0.50    0.05    --   47.74  46.00 111.00   94
  8  ω    101.00 139.00   0.50    0.05    --  113.25  30.00 -30.00   76
  9  ω    151.00 177.00   0.50    0.05    --  113.25  30.00 -30.00   52
 10  ω    140.00 166.00   0.50    0.05    --  113.25  30.00-120.00   52
 11  ω    114.00 156.00   0.50    0.05    --  113.25  30.00-180.00   84
 12  ω    127.00 175.00   0.50    0.05    --  113.25  15.00-150.00   96
 13  ω    103.00 128.00   0.50    0.05    --  113.25  30.00-120.00   50
 14  ω     12.00  39.00   0.50    0.05    --   47.74 -46.00 -37.00   54
 15  ω     46.00  72.00   0.50    0.05    --  113.25 -77.00-120.00   52
 16  ω     80.00 105.00   0.50    0.05    --  113.25 -77.00-120.00   50
 17  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00-180.00   52
 18  ω     43.00  68.00   0.50    0.05    --  113.25 -61.00  90.00   50
 19  ω     51.00  99.00   0.50    0.05    --  113.25 -77.00 120.00   96
 20  ω     62.00  99.00   0.50    0.05    --  113.25 -77.00 150.00   74
 21  ω     43.00  68.00   0.50    0.05    --  113.25 -61.00 120.00   50
 22  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00  60.00   50
 23  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00 150.00   50
 24  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00  30.00   50
 25  ω     42.00  71.00   0.50    0.05    --  113.25 -61.00   0.00   58
 26  ω     43.00  69.00   0.50    0.05    --  113.25 -61.00 -30.00   52
 27  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00 -60.00   50
 28  ω     44.00  88.00   0.50    0.05    --  113.25 -95.00   0.00   88
 29  ω     42.00  73.00   0.50    0.05    --  113.25 -95.00 -60.00   62
 30  ω     51.00  77.00   0.50    0.05    --  113.25-125.00 -90.00   52
 31  ω     78.00 111.00   0.50    0.05    --  113.25-125.00 -90.00   66
 32  ω    -22.00  28.00   0.50    0.05    --  -47.74  19.00 -90.00  100
 33  ω    -86.00 -13.00   0.50    0.05    --  -47.74 125.00-150.00  146
 34  ω    -16.00  24.00   0.50    0.05    --  -47.74  46.00 111.00   80
 35  ω    -52.00 -27.00   0.50    0.05    --  -91.75  46.00 111.00   50
 36  ω   -118.00 -62.00   0.50    0.05    --  -47.74 -46.00 -37.00  112
 37  ω   -145.00-120.00   0.50    0.05    --  -91.75 -46.00 -37.00   50
 38  ω   -119.00 -89.00   0.50    0.05    --  -47.74 -77.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258881000
_diffrn_orient_matrix_UB_12      0.0632935000
_diffrn_orient_matrix_UB_13      0.1010256000
_diffrn_orient_matrix_UB_21      -0.1400189000
_diffrn_orient_matrix_UB_22      0.0515891000
_diffrn_orient_matrix_UB_23      -0.0787187000
_diffrn_orient_matrix_UB_31      -0.0738219000
_diffrn_orient_matrix_UB_32      -0.1202960000
_diffrn_orient_matrix_UB_33      0.0193434000
_diffrn_oxdiff_digest_hkl        
;
01c840d095fa46f69cc0fa0119052d62d6ccd5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2491
_reflns_number_total             2725
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.069
_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)+(0.0849P)²+0.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Mo1-H6A \\sim Mo1-H6B
 with sigma of 0.02
2.a Free rotating group:
 O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C11(H11), C6(H6), C12(H12), C3(H3), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
Mo1 Mo 0.24595(2) 0.25618(2) 0.44369(2) 0.01576(15) Uani 1 1 d D . . . .
O2 O 0.1936(2) 0.43458(19) 0.47109(17) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.3729(2) 0.1365(2) 0.4156(2) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.2021(2) 0.1819(2) 0.54635(17) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.2742(3) 0.75627(18) 0.4316(3) 0.0244(6) Uani 1 1 d . . . . .
O6 O 0.4370(2) 0.3165(2) 0.59851(18) 0.0248(5) Uani 1 1 d G . . . .
H6A H 0.505998 0.364523 0.597910 0.037 Uiso 1 1 d DG U . . .
H6B H 0.464101 0.283599 0.665531 0.037 Uiso 1 1 d DG U . . .
N2 N 0.3716(3) 0.3892(2) 0.3776(2) 0.0173(5) Uani 1 1 d . . . . .
O5 O 0.1062(3) 0.2370(2) 0.3242(2) 0.0273(6) Uani 1 1 d . . . . .
N1 N 0.3500(3) 0.5177(2) 0.3930(2) 0.0192(5) Uani 1 1 d . . . . .
C5 C 0.2551(3) 0.5299(3) 0.4407(2) 0.0178(6) Uani 1 1 d . . . . .
C10 C 0.5815(3) -0.0021(3) 0.2647(3) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.608699 -0.083751 0.249055 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4527(3) 0.1290(3) 0.3505(3) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.4994(3) 0.2372(3) 0.3083(3) 0.0193(9) Uani 1 1 d . . . . .
C9 C 0.4941(3) 0.0099(3) 0.3279(3) 0.0238(6) Uani 1 1 d . . . . .
H9 H 0.462623 -0.063163 0.355749 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2150(3) 0.6547(3) 0.4655(3) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.6300(3) 0.1039(3) 0.2238(3) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.690214 0.094641 0.180924 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4598(3) 0.3639(3) 0.3280(3) 0.0203(6) Uani 1 1 d . . . . .
H6 H 0.501647 0.432496 0.302823 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5898(4) 0.2216(3) 0.2461(3) 0.0225(6) Uani 1 1 d . . . . .
H12 H 0.623689 0.293936 0.219125 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1261(4) 0.6916(3) 0.5172(3) 0.0233(7) Uani 1 1 d . . . . .
H3 H 0.072393 0.638883 0.547743 0.028 Uiso 1 1 calc R U . . .
C1 C 0.2186(4) 0.8599(3) 0.4658(3) 0.0296(8) Uani 1 1 d . . . . .
H1 H 0.241252 0.944715 0.454815 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1285(4) 0.8260(3) 0.5167(3) 0.0289(8) Uani 1 1 d . . . . .
H2 H 0.076188 0.880878 0.546779 0.035 Uiso 1 1 calc R U . . .


_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
Mo1 O2 2.026(2) . ?
Mo1 O3 1.928(2) . ?
Mo1 O4 1.700(2) . ?
Mo1 O6 2.338(2) . ?
Mo1 N2 2.246(3) . ?
Mo1 O5 1.704(3) . ?
O2 C5 1.313(4) . ?
O3 C8 1.339(4) . ?
O1 C4 1.372(4) . ?
O1 C1 1.371(5) . ?
O6 H6A 0.8700 . ?
O6 H6B 0.8701 . ?
N2 N1 1.403(3) . ?
N2 C6 1.286(4) . ?
N1 C5 1.307(4) . ?
C5 C4 1.449(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C10 C11 1.395(5) . ?
C8 C7 1.413(5) . ?
C8 C9 1.391(5) . ?
C7 C6 1.448(4) . ?
C7 C12 1.407(5) . ?
C9 H9 0.9500 . ?
C4 C3 1.341(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.426(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.335(6) . ?
C2 H2 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
O2 Mo1 O6 78.18(8) . . ?
O2 Mo1 N2 72.14(9) . . ?
O3 Mo1 O2 151.30(9) . . ?
O3 Mo1 O6 84.94(9) . . ?
O3 Mo1 N2 80.96(10) . . ?
O4 Mo1 O2 98.62(9) . . ?
O4 Mo1 O3 101.59(10) . . ?
O4 Mo1 O6 81.26(9) . . ?
O4 Mo1 N2 154.58(10) . . ?
O4 Mo1 O5 105.33(12) . . ?
N2 Mo1 O6 73.74(9) . . ?
O5 Mo1 O2 94.16(10) . . ?
O5 Mo1 O3 99.88(12) . . ?
O5 Mo1 O6 170.70(10) . . ?
O5 Mo1 N2 99.03(12) . . ?
C5 O2 Mo1 119.29(18) . . ?
C8 O3 Mo1 137.4(2) . . ?
C1 O1 C4 105.0(4) . . ?
Mo1 O6 H6A 127.0 . . ?
Mo1 O6 H6B 127.3 . . ?
H6A O6 H6B 104.5 . . ?
N1 N2 Mo1 114.98(18) . . ?
C6 N2 Mo1 129.0(2) . . ?
C6 N2 N1 116.0(3) . . ?
C5 N1 N2 109.6(2) . . ?
O2 C5 C4 116.2(3) . . ?
N1 C5 O2 124.0(3) . . ?
N1 C5 C4 119.8(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
O3 C8 C7 122.4(3) . . ?
O3 C8 C9 117.9(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C7 C6 122.6(3) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 C6 118.5(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O1 C4 C5 117.6(3) . . ?
C3 C4 O1 111.3(3) . . ?
C3 C4 C5 131.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
N2 C6 C7 124.0(3) . . ?
N2 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C4 C3 H3 127.0 . . ?
C4 C3 C2 105.9(3) . . ?
C2 C3 H3 127.0 . . ?
O1 C1 H1 124.4 . . ?
C2 C1 O1 111.2(3) . . ?
C2 C1 H1 124.4 . . ?
C3 C2 H2 126.7 . . ?
C1 C2 C3 106.6(3) . . ?
C1 C2 H2 126.7 . . ?

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
Mo1 O2 C5 N1 -0.1(4) . . . . ?
Mo1 O2 C5 C4 -178.46(19) . . . . ?
Mo1 O3 C8 C7 23.2(5) . . . . ?
Mo1 O3 C8 C9 -159.1(2) . . . . ?
Mo1 N2 N1 C5 -2.1(3) . . . . ?
Mo1 N2 C6 C7 -2.2(5) . . . . ?
O2 C5 C4 O1 -178.0(3) . . . . ?
O2 C5 C4 C3 1.4(5) . . . . ?
O3 C8 C7 C6 -2.7(5) . . . . ?
O3 C8 C7 C12 176.2(3) . . . . ?
O3 C8 C9 C10 -177.4(3) . . . . ?
O1 C4 C3 C2 -0.2(4) . . . . ?
O1 C1 C2 C3 0.8(4) . . . . ?
N2 N1 C5 O2 1.5(4) . . . . ?
N2 N1 C5 C4 179.9(2) . . . . ?
N1 N2 C6 C7 177.7(3) . . . . ?
N1 C5 C4 O1 3.6(4) . . . . ?
N1 C5 C4 C3 -177.0(3) . . . . ?
C5 C4 C3 C2 -179.6(3) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C8 C7 C6 N2 -5.5(5) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C9 C8 C7 C6 179.7(3) . . . . ?
C9 C8 C7 C12 -1.4(5) . . . . ?
C4 O1 C1 C2 -0.9(5) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C11 C10 C9 C8 0.6(5) . . . . ?
C6 N2 N1 C5 177.9(3) . . . . ?
C6 C7 C12 C11 -179.4(3) . . . . ?
C12 C7 C6 N2 175.6(3) . . . . ?
C1 O1 C4 C5 -179.8(2) . . . . ?
C1 O1 C4 C3 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.290
_oxdiff_exptl_absorpt_empirical_full_min 0.465
