# 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_binuclearMo
_database_code_depnum_ccdc_archive 'CCDC 2386551'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 Cl4 Mo2 N8 O8'
_chemical_formula_weight         998.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   18.6388(7)
_cell_length_b                   13.4796(5)
_cell_length_c                   16.9256(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.7300(10)
_cell_angle_gamma                90
_cell_volume                     4072.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    71428
_cell_measurement_theta_min      1.893
_cell_measurement_theta_max      24.997

_exptl_crystal_description       prism
_exptl_crystal_colour            brownish-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   0.6872
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.935
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71428
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7155
_reflns_number_gt                6242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+10.6387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7155
_refine_ls_number_parameters     523
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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_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
C1 C 0.84045(18) 0.8960(2) 0.6448(2) 0.0158(7) Uani 1 1 d . . . . .
H1A H 0.879731 0.904108 0.616464 0.019 Uiso 1 1 calc R U . . .
H1B H 0.811983 0.958880 0.639151 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8344(2) 0.7213(2) 0.6109(2) 0.0196(7) Uani 1 1 d . . . . .
H2A H 0.869732 0.729028 0.577435 0.023 Uiso 1 1 calc R U . . .
H2B H 0.800492 0.665289 0.587675 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8781(2) 0.6974(3) 0.6993(2) 0.0239(8) Uani 1 1 d . . . . .
H3A H 0.842898 0.676821 0.730273 0.029 Uiso 1 1 calc R U . . .
H3B H 0.912467 0.641230 0.699698 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9231(2) 0.7862(3) 0.7416(2) 0.0241(8) Uani 1 1 d . . . . .
H4A H 0.944905 0.771684 0.801003 0.029 Uiso 1 1 calc R U . . .
H4B H 0.964775 0.798671 0.717525 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9203(2) 0.9601(3) 0.7741(2) 0.0239(8) Uani 1 1 d . . . . .
H5A H 0.962910 0.970394 0.751059 0.029 Uiso 1 1 calc R U . . .
H5B H 0.941190 0.943844 0.833367 0.029 Uiso 1 1 calc R U . . .
C6 C 0.87643(18) 1.0545(3) 0.7661(2) 0.0188(7) Uani 1 1 d . . . . .
C7 C 0.82714(19) 1.0805(3) 0.8104(2) 0.0188(7) Uani 1 1 d . . . . .
C8 C 0.8081(2) 1.0283(3) 0.8795(2) 0.0252(8) Uani 1 1 d . . . . .
H8A H 0.821323 0.957965 0.879159 0.038 Uiso 1 1 calc R U . . .
H8B H 0.754263 1.034535 0.872722 0.038 Uiso 1 1 calc R U . . .
H8C H 0.836204 1.058127 0.932151 0.038 Uiso 1 1 calc R U . . .
C9 C 0.87683(19) 1.1345(3) 0.7132(2) 0.0190(7) Uani 1 1 d . . . . .
C10 C 0.9173(2) 1.1452(3) 0.6491(2) 0.0260(8) Uani 1 1 d . . . . .
H10A H 0.966063 1.112203 0.667993 0.039 Uiso 1 1 calc R U . . .
H10B H 0.924611 1.215763 0.639802 0.039 Uiso 1 1 calc R U . . .
H10C H 0.887576 1.114704 0.597456 0.039 Uiso 1 1 calc R U . . .
C11 C 0.74556(18) 1.2324(2) 0.8062(2) 0.0155(7) Uani 1 1 d . . . . .
H11A H 0.771300 1.281934 0.847891 0.019 Uiso 1 1 calc R U . . .
H11B H 0.713502 1.190630 0.830281 0.019 Uiso 1 1 calc R U . . .
C12 C 0.65039(19) 1.3590(2) 0.7548(2) 0.0186(7) Uani 1 1 d . . . . .
H12A H 0.625764 1.400204 0.706078 0.022 Uiso 1 1 calc R U . . .
H12B H 0.682145 1.403189 0.797423 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5908(2) 1.3123(3) 0.7880(2) 0.0203(7) Uani 1 1 d . . . . .
H13A H 0.614812 1.281573 0.842276 0.024 Uiso 1 1 calc R U . . .
H13B H 0.555980 1.364298 0.795836 0.024 Uiso 1 1 calc R U . . .
C14 C 0.54716(19) 1.2340(2) 0.7291(2) 0.0178(7) Uani 1 1 d . . . . .
H14A H 0.512131 1.199884 0.754317 0.021 Uiso 1 1 calc R U . . .
H14B H 0.517386 1.265996 0.677419 0.021 Uiso 1 1 calc R U . . .
C15 C 0.64978(18) 1.2114(2) 0.67306(19) 0.0137(7) Uani 1 1 d . . . . .
H15A H 0.620401 1.246921 0.623002 0.016 Uiso 1 1 calc R U . . .
H15B H 0.681309 1.161431 0.655977 0.016 Uiso 1 1 calc R U . . .
C16 C 0.55585(18) 1.0831(2) 0.6558(2) 0.0149(7) Uani 1 1 d . . . . .
H16A H 0.522785 1.114642 0.605683 0.018 Uiso 1 1 calc R U . . .
H16B H 0.523489 1.048880 0.684496 0.018 Uiso 1 1 calc R U . . .
C17 C 0.60394(17) 1.0074(2) 0.6304(2) 0.0136(7) Uani 1 1 d . . . . .
C18 C 0.61868(17) 1.0013(2) 0.55313(19) 0.0134(6) Uani 1 1 d . . . . .
C19 C 0.59124(19) 1.0664(3) 0.4795(2) 0.0178(7) Uani 1 1 d . . . . .
H19A H 0.536516 1.071187 0.464754 0.027 Uiso 1 1 calc R U . . .
H19B H 0.606007 1.038160 0.433142 0.027 Uiso 1 1 calc R U . . .
H19C H 0.613149 1.132689 0.492113 0.027 Uiso 1 1 calc R U . . .
C20 C 0.64387(18) 0.9306(2) 0.67699(19) 0.0136(7) Uani 1 1 d . . . . .
C21 C 0.6459(2) 0.8947(3) 0.7613(2) 0.0204(7) Uani 1 1 d . . . . .
H21A H 0.625479 0.946052 0.789715 0.031 Uiso 1 1 calc R U . . .
H21B H 0.697746 0.880332 0.792822 0.031 Uiso 1 1 calc R U . . .
H21C H 0.615697 0.834273 0.756468 0.031 Uiso 1 1 calc R U . . .
C22 C 0.73030(19) 0.7992(2) 0.6471(2) 0.0161(7) Uani 1 1 d . . . . .
H22A H 0.702327 0.737307 0.627251 0.019 Uiso 1 1 calc R U . . .
H22B H 0.753500 0.793526 0.707383 0.019 Uiso 1 1 calc R U . . .
C23 C 0.77730(19) 0.9862(3) 0.4616(2) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.6588(2) 0.8898(2) 0.3586(2) 0.0188(7) Uani 1 1 d . . . . .
C25 C 0.7877(2) 0.7893(3) 0.4109(2) 0.0209(8) Uani 1 1 d . . . . .
C26 C 0.6613(2) 0.7287(3) 0.4534(2) 0.0210(8) Uani 1 1 d . . . . .
C27 C 0.8434(2) 1.4340(3) 0.7701(2) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.7309(2) 1.4757(3) 0.6280(2) 0.0266(8) Uani 1 1 d . . . . .
C29 C 0.8633(2) 1.4005(3) 0.6225(2) 0.0310(9) Uani 1 1 d . . . . .
C30 C 0.7407(2) 1.2958(3) 0.5544(2) 0.0244(8) Uani 1 1 d . . . . .
C31 C 0.5359(3) 0.6061(3) 0.5916(3) 0.0326(9) Uani 1 1 d D . . . .
H31A H 0.550881 0.580731 0.543775 0.039 Uiso 1 1 calc R U . A 1
H31B H 0.578222 0.591839 0.641085 0.039 Uiso 1 1 calc R U . A 1
N1 N 0.78903(15) 0.8144(2) 0.60494(17) 0.0148(6) Uani 1 1 d . . . . .
N2 N 0.87549(16) 0.8755(2) 0.73180(17) 0.0179(6) Uani 1 1 d . . . . .
N3 N 0.80018(15) 1.1712(2) 0.78297(16) 0.0150(6) Uani 1 1 d . . . . .
N4 N 0.83080(15) 1.2063(2) 0.72391(17) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.69893(15) 1.2834(2) 0.73067(16) 0.0139(6) Uani 1 1 d . . . . .
N6 N 0.59892(15) 1.1614(2) 0.71061(17) 0.0143(6) Uani 1 1 d . . . . .
N7 N 0.66384(15) 0.9249(2) 0.55211(16) 0.0140(6) Uani 1 1 d . . . . .
N8 N 0.67994(15) 0.8834(2) 0.62901(16) 0.0137(6) Uani 1 1 d . . . . .
O1 O 0.80367(15) 1.0598(2) 0.45070(16) 0.0293(6) Uani 1 1 d . . . . .
O2 O 0.62036(15) 0.9077(2) 0.29234(15) 0.0285(6) Uani 1 1 d . . . . .
O3 O 0.82436(16) 0.7492(2) 0.37589(17) 0.0334(7) Uani 1 1 d . . . . .
O4 O 0.62498(17) 0.6594(2) 0.43535(16) 0.0322(7) Uani 1 1 d . . . . .
O5 O 0.87975(19) 1.4879(2) 0.81716(17) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.69872(17) 1.5481(2) 0.6046(2) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.90848(16) 1.4305(3) 0.59374(19) 0.0530(10) Uani 1 1 d . . . . .
O8 O 0.72015(17) 1.2728(2) 0.48630(16) 0.0398(8) Uani 1 1 d . . . . .
Mo1 Mo 0.72332(2) 0.85605(2) 0.46798(2) 0.01348(9) Uani 1 1 d . . . . .
Mo2 Mo 0.78554(2) 1.35308(2) 0.66889(2) 0.01660(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53191(7) 0.73414(8) 0.58153(8) 0.0447(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4666(7) 0.5360(7) 0.5990(4) 0.056(3) Uani 0.474(18) 1 d D . P B 1
Cl2A Cl 0.4335(4) 0.5737(6) 0.5685(7) 0.058(2) Uani 0.526(18) 1 d D . P B 2
C32 C 0.9937(5) 1.2079(7) 1.0019(7) 0.047(2) Uani 0.456(4) 1 d D . P C 1
H32A H 0.956211 1.190627 1.030939 0.056 Uiso 0.456(4) 1 calc R U P C 1
H32B H 1.036794 1.239443 1.042505 0.056 Uiso 0.456(4) 1 calc R U P C 1
Cl3 Cl 0.9537(2) 1.2939(3) 0.9232(2) 0.0500(10) Uani 0.456(4) 1 d D . P C 1
Cl4 Cl 1.0244(2) 1.0980(3) 0.9649(2) 0.0363(8) Uani 0.456(4) 1 d D . P C 1
C32A C 0.9579(7) 1.2596(7) 0.9415(8) 0.047(2) Uani 0.544(4) 1 d D . P C 2
H32C H 0.913215 1.253300 0.961625 0.056 Uiso 0.544(4) 1 calc R U P C 2
H32D H 0.940178 1.274300 0.881758 0.056 Uiso 0.544(4) 1 calc R U P C 2
Cl3A Cl 1.01407(15) 1.3645(3) 0.99419(17) 0.0747(12) Uani 0.544(4) 1 d D . P C
2
Cl4A Cl 1.0045(3) 1.1465(4) 0.9551(3) 0.0901(16) Uani 0.544(4) 1 d D . P C 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
C1 N2 1.455(4) . ?
C1 N1 1.487(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.500(4) . ?
C2 C3 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.476(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.472(5) . ?
C5 C6 1.498(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.386(5) . ?
C6 C9 1.403(5) . ?
C7 N3 1.352(4) . ?
C7 C8 1.494(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.341(4) . ?
C9 C10 1.495(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.449(4) . ?
C11 N5 1.491(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.496(4) . ?
C12 C13 1.519(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.471(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N6 1.450(4) . ?
C15 N5 1.489(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N6 1.480(4) . ?
C16 C17 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.382(5) . ?
C17 C18 1.414(4) . ?
C18 N7 1.334(4) . ?
C18 C19 1.489(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N8 1.353(4) . ?
C20 C21 1.497(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N8 1.448(4) . ?
C22 N1 1.483(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O1 1.145(4) . ?
C23 Mo1 2.041(4) . ?
C24 O2 1.170(4) . ?
C24 Mo1 1.948(4) . ?
C25 O3 1.159(4) . ?
C25 Mo1 1.962(4) . ?
C26 O4 1.142(4) . ?
C26 Mo1 2.045(4) . ?
C27 O5 1.145(5) . ?
C27 Mo2 2.056(4) . ?
C28 O6 1.155(5) . ?
C28 Mo2 1.959(4) . ?
C29 O7 1.159(5) . ?
C29 Mo2 1.945(4) . ?
C30 O8 1.148(4) . ?
C30 Mo2 2.029(4) . ?
C31 Cl2 1.635(6) . ?
C31 Cl1 1.734(4) . ?
C31 Cl2A 1.885(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N1 Mo1 2.357(3) . ?
N3 N4 1.370(4) . ?
N4 Mo2 2.245(3) . ?
N5 Mo2 2.357(3) . ?
N7 N8 1.368(4) . ?
N7 Mo1 2.242(3) . ?
C32 Cl3 1.762(9) . ?
C32 Cl4 1.768(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32A Cl4A 1.736(11) . ?
C32A Cl3A 1.831(10) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

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 C1 N1 111.2(3) . . ?
N2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 112.1(3) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 111.0(3) . . ?
N2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 C6 113.3(3) . . ?
N2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C9 106.1(3) . . ?
C7 C6 C5 126.6(3) . . ?
C9 C6 C5 127.4(3) . . ?
N3 C7 C6 106.4(3) . . ?
N3 C7 C8 123.1(3) . . ?
C6 C7 C8 130.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C6 110.3(3) . . ?
N4 C9 C10 120.3(3) . . ?
C6 C9 C10 129.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 N5 108.2(2) . . ?
N3 C11 H11A 110.1 . . ?
N5 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
N5 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 C13 112.5(3) . . ?
N5 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N5 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 110.9(3) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
N6 C14 C13 110.0(3) . . ?
N6 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N6 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N6 C15 N5 111.9(3) . . ?
N6 C15 H15A 109.2 . . ?
N5 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
N5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 C16 C17 113.8(3) . . ?
N6 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N6 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C20 C17 C18 105.6(3) . . ?
C20 C17 C16 127.9(3) . . ?
C18 C17 C16 126.5(3) . . ?
N7 C18 C17 110.4(3) . . ?
N7 C18 C19 120.7(3) . . ?
C17 C18 C19 129.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 C17 106.8(3) . . ?
N8 C20 C21 122.7(3) . . ?
C17 C20 C21 130.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 N1 108.3(3) . . ?
N8 C22 H22A 110.0 . . ?
N1 C22 H22A 110.0 . . ?
N8 C22 H22B 110.0 . . ?
N1 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O1 C23 Mo1 173.8(3) . . ?
O2 C24 Mo1 178.4(3) . . ?
O3 C25 Mo1 178.5(3) . . ?
O4 C26 Mo1 171.8(3) . . ?
O5 C27 Mo2 168.6(3) . . ?
O6 C28 Mo2 179.4(4) . . ?
O7 C29 Mo2 178.3(4) . . ?
O8 C30 Mo2 171.3(3) . . ?
Cl2 C31 Cl1 124.8(6) . . ?
Cl1 C31 Cl2A 101.4(4) . . ?
Cl2 C31 H31A 106.1 . . ?
Cl1 C31 H31A 106.1 . . ?
Cl2 C31 H31B 106.1 . . ?
Cl1 C31 H31B 106.1 . . ?
H31A C31 H31B 106.3 . . ?
C22 N1 C1 110.6(3) . . ?
C22 N1 C2 109.4(2) . . ?
C1 N1 C2 108.1(3) . . ?
C22 N1 Mo1 105.05(19) . . ?
C1 N1 Mo1 110.77(19) . . ?
C2 N1 Mo1 112.85(19) . . ?
C1 N2 C5 111.8(3) . . ?
C1 N2 C4 110.4(3) . . ?
C5 N2 C4 109.8(3) . . ?
C7 N3 N4 111.8(3) . . ?
C7 N3 C11 129.9(3) . . ?
N4 N3 C11 118.3(3) . . ?
C9 N4 N3 105.4(3) . . ?
C9 N4 Mo2 139.4(2) . . ?
N3 N4 Mo2 114.9(2) . . ?
C15 N5 C11 111.0(2) . . ?
C15 N5 C12 108.5(2) . . ?
C11 N5 C12 109.3(2) . . ?
C15 N5 Mo2 109.88(18) . . ?
C11 N5 Mo2 105.04(19) . . ?
C12 N5 Mo2 113.2(2) . . ?
C15 N6 C14 109.6(3) . . ?
C15 N6 C16 111.2(2) . . ?
C14 N6 C16 109.7(3) . . ?
C18 N7 N8 105.7(3) . . ?
C18 N7 Mo1 139.2(2) . . ?
N8 N7 Mo1 114.94(19) . . ?
C20 N8 N7 111.6(3) . . ?
C20 N8 C22 130.2(3) . . ?
N7 N8 C22 118.2(2) . . ?
C24 Mo1 C25 86.37(14) . . ?
C24 Mo1 C23 85.86(13) . . ?
C25 Mo1 C23 89.28(14) . . ?
C24 Mo1 C26 84.74(14) . . ?
C25 Mo1 C26 87.73(14) . . ?
C23 Mo1 C26 170.30(13) . . ?
C24 Mo1 N7 102.96(12) . . ?
C25 Mo1 N7 170.66(13) . . ?
C23 Mo1 N7 91.09(12) . . ?
C26 Mo1 N7 93.35(12) . . ?
C24 Mo1 N1 173.60(12) . . ?
C25 Mo1 N1 99.01(12) . . ?
C23 Mo1 N1 97.60(11) . . ?
C26 Mo1 N1 91.98(12) . . ?
N7 Mo1 N1 71.69(9) . . ?
C29 Mo2 C28 87.27(17) . . ?
C29 Mo2 C30 83.66(15) . . ?
C28 Mo2 C30 87.38(16) . . ?
C29 Mo2 C27 83.63(16) . . ?
C28 Mo2 C27 86.61(15) . . ?
C30 Mo2 C27 166.17(14) . . ?
C29 Mo2 N4 102.84(15) . . ?
C28 Mo2 N4 169.90(13) . . ?
C30 Mo2 N4 93.64(13) . . ?
C27 Mo2 N4 94.46(13) . . ?
C29 Mo2 N5 174.62(14) . . ?
C28 Mo2 N5 98.07(13) . . ?
C30 Mo2 N5 97.21(12) . . ?
C27 Mo2 N5 95.95(12) . . ?
N4 Mo2 N5 71.83(10) . . ?
Cl3 C32 Cl4 113.2(7) . . ?
Cl3 C32 H32A 108.9 . . ?
Cl4 C32 H32A 108.9 . . ?
Cl3 C32 H32B 108.9 . . ?
Cl4 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
Cl4A C32A Cl3A 114.8(7) . . ?
Cl4A C32A H32C 108.6 . . ?
Cl3A C32A H32C 108.6 . . ?
Cl4A C32A H32D 108.6 . . ?
Cl3A C32A H32D 108.6 . . ?
H32C C32A H32D 107.5 . . ?

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
N1 C2 C3 C4 -51.2(4) . . . . ?
C2 C3 C4 N2 50.9(4) . . . . ?
N2 C5 C6 C7 78.4(4) . . . . ?
N2 C5 C6 C9 -101.9(4) . . . . ?
C9 C6 C7 N3 0.5(4) . . . . ?
C5 C6 C7 N3 -179.7(3) . . . . ?
C9 C6 C7 C8 -175.1(4) . . . . ?
C5 C6 C7 C8 4.7(6) . . . . ?
C7 C6 C9 N4 0.3(4) . . . . ?
C5 C6 C9 N4 -179.5(3) . . . . ?
C7 C6 C9 C10 -177.1(3) . . . . ?
C5 C6 C9 C10 3.1(6) . . . . ?
N5 C12 C13 C14 -51.5(4) . . . . ?
C12 C13 C14 N6 53.7(4) . . . . ?
N6 C16 C17 C20 75.8(4) . . . . ?
N6 C16 C17 C18 -103.0(4) . . . . ?
C20 C17 C18 N7 0.8(4) . . . . ?
C16 C17 C18 N7 179.9(3) . . . . ?
C20 C17 C18 C19 -179.0(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C18 C17 C20 N8 0.3(3) . . . . ?
C16 C17 C20 N8 -178.7(3) . . . . ?
C18 C17 C20 C21 -174.8(3) . . . . ?
C16 C17 C20 C21 6.2(6) . . . . ?
N8 C22 N1 C1 70.3(3) . . . . ?
N8 C22 N1 C2 -170.7(3) . . . . ?
N8 C22 N1 Mo1 -49.3(3) . . . . ?
N2 C1 N1 C22 58.0(3) . . . . ?
N2 C1 N1 C2 -61.8(3) . . . . ?
N2 C1 N1 Mo1 174.09(19) . . . . ?
C3 C2 N1 C22 -65.2(4) . . . . ?
C3 C2 N1 C1 55.4(3) . . . . ?
C3 C2 N1 Mo1 178.3(2) . . . . ?
N1 C1 N2 C5 -174.0(3) . . . . ?
N1 C1 N2 C4 63.5(3) . . . . ?
C6 C5 N2 C1 56.2(4) . . . . ?
C6 C5 N2 C4 179.1(3) . . . . ?
C3 C4 N2 C1 -56.9(4) . . . . ?
C3 C4 N2 C5 179.4(3) . . . . ?
C6 C7 N3 N4 -1.1(4) . . . . ?
C8 C7 N3 N4 174.9(3) . . . . ?
C6 C7 N3 C11 178.2(3) . . . . ?
C8 C7 N3 C11 -5.7(5) . . . . ?
N5 C11 N3 C7 -142.5(3) . . . . ?
N5 C11 N3 N4 36.8(4) . . . . ?
C6 C9 N4 N3 -0.9(4) . . . . ?
C10 C9 N4 N3 176.7(3) . . . . ?
C6 C9 N4 Mo2 -174.7(3) . . . . ?
C10 C9 N4 Mo2 2.9(5) . . . . ?
C7 N3 N4 C9 1.3(4) . . . . ?
C11 N3 N4 C9 -178.2(3) . . . . ?
C7 N3 N4 Mo2 176.8(2) . . . . ?
C11 N3 N4 Mo2 -2.6(3) . . . . ?
N6 C15 N5 C11 60.3(3) . . . . ?
N6 C15 N5 C12 -59.8(3) . . . . ?
N6 C15 N5 Mo2 176.0(2) . . . . ?
N3 C11 N5 C15 69.4(3) . . . . ?
N3 C11 N5 C12 -171.0(3) . . . . ?
N3 C11 N5 Mo2 -49.3(3) . . . . ?
C13 C12 N5 C15 53.1(4) . . . . ?
C13 C12 N5 C11 -68.0(3) . . . . ?
C13 C12 N5 Mo2 175.3(2) . . . . ?
N5 C15 N6 C14 64.2(3) . . . . ?
N5 C15 N6 C16 -174.3(3) . . . . ?
C13 C14 N6 C15 -59.8(3) . . . . ?
C13 C14 N6 C16 177.8(3) . . . . ?
C17 C16 N6 C15 56.1(4) . . . . ?
C17 C16 N6 C14 177.6(3) . . . . ?
C17 C18 N7 N8 -1.6(3) . . . . ?
C19 C18 N7 N8 178.2(3) . . . . ?
C17 C18 N7 Mo1 -176.4(2) . . . . ?
C19 C18 N7 Mo1 3.5(5) . . . . ?
C17 C20 N8 N7 -1.4(4) . . . . ?
C21 C20 N8 N7 174.2(3) . . . . ?
C17 C20 N8 C22 178.9(3) . . . . ?
C21 C20 N8 C22 -5.5(5) . . . . ?
C18 N7 N8 C20 1.9(3) . . . . ?
Mo1 N7 N8 C20 178.1(2) . . . . ?
C18 N7 N8 C22 -178.3(3) . . . . ?
Mo1 N7 N8 C22 -2.1(3) . . . . ?
N1 C22 N8 C20 -143.7(3) . . . . ?
N1 C22 N8 N7 36.5(4) . . . . ?

_refine_diff_density_max         1.835
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_mononuclearMo
_database_code_depnum_ccdc_archive 'CCDC 2386552'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 Mo N6 O4'
_chemical_formula_weight         510.41

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   28.534(3)
_cell_length_b                   9.0364(8)
_cell_length_c                   18.5849(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.962(5)
_cell_angle_gamma                90
_cell_volume                     4780.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5466
_cell_measurement_theta_min      2.365
_cell_measurement_theta_max      27.452

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   0.6605
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49414
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5463
_reflns_number_gt                4854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+2.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5463
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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_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
C1 C 0.38062(10) 0.0768(2) 0.65374(12) 0.0676(6) Uani 1 1 d . . . . .
C2 C 0.32384(7) 0.0868(2) 0.52870(11) 0.0539(5) Uani 1 1 d . . . . .
C3 C 0.40911(7) -0.0463(2) 0.53117(11) 0.0508(4) Uani 1 1 d . . . . .
C4 C 0.38965(6) 0.1831(2) 0.44398(11) 0.0446(4) Uani 1 1 d . . . . .
C5 C 0.49930(6) 0.2285(2) 0.61324(11) 0.0520(5) Uani 1 1 d . . . . .
C6 C 0.51339(9) 0.0716(3) 0.62716(16) 0.0772(7) Uani 1 1 d . . . . .
H6A H 0.544603 0.068703 0.649987 0.116 Uiso 1 1 calc R U . . .
H6B H 0.491953 0.026399 0.658153 0.116 Uiso 1 1 calc R U . . .
H6C H 0.512687 0.018721 0.582297 0.116 Uiso 1 1 calc R U . . .
C7 C 0.52441(7) 0.3575(2) 0.63067(14) 0.0629(6) Uani 1 1 d . . . . .
H7 H 0.554656 0.363211 0.652596 0.075 Uiso 1 1 calc R U . . .
C8 C 0.49618(6) 0.4742(2) 0.60943(12) 0.0528(5) Uani 1 1 d . . . . .
C9 C 0.50348(9) 0.6368(3) 0.61472(17) 0.0760(7) Uani 1 1 d . . . . .
H9A H 0.534102 0.656680 0.637307 0.114 Uiso 1 1 calc R U . . .
H9B H 0.501019 0.679223 0.567258 0.114 Uiso 1 1 calc R U . . .
H9C H 0.480018 0.679416 0.643008 0.114 Uiso 1 1 calc R U . . .
C10 C 0.41383(6) 0.48486(19) 0.54845(10) 0.0408(4) Uani 1 1 d . . . . .
H10A H 0.413281 0.481564 0.496228 0.049 Uiso 1 1 calc R U . . .
H10B H 0.413074 0.587642 0.563375 0.049 Uiso 1 1 calc R U . . .
C11 C 0.36867(6) 0.43078(18) 0.65173(9) 0.0375(3) Uani 1 1 d . . . . .
H11A H 0.342690 0.373035 0.667753 0.045 Uiso 1 1 calc R U . . .
H11B H 0.397155 0.397575 0.678407 0.045 Uiso 1 1 calc R U . . .
C12 C 0.32874(6) 0.4582(2) 0.53356(10) 0.0428(4) Uani 1 1 d . . . . .
H12A H 0.302946 0.394058 0.544608 0.051 Uiso 1 1 calc R U . . .
H12B H 0.332427 0.451281 0.482180 0.051 Uiso 1 1 calc R U . . .
C13 C 0.31642(7) 0.6165(2) 0.55192(10) 0.0495(4) Uani 1 1 d . . . . .
H13A H 0.285741 0.641056 0.529319 0.059 Uiso 1 1 calc R U . . .
H13B H 0.339236 0.683326 0.533185 0.059 Uiso 1 1 calc R U . . .
C14 C 0.31600(7) 0.6365(2) 0.63315(11) 0.0505(4) Uani 1 1 d . . . . .
H14A H 0.311133 0.739897 0.644450 0.061 Uiso 1 1 calc R U . . .
H14B H 0.290527 0.579528 0.651316 0.061 Uiso 1 1 calc R U . . .
C15 C 0.36834(7) 0.6214(2) 0.74312(10) 0.0488(4) Uani 1 1 d . . . . .
H15A H 0.361476 0.725536 0.749497 0.059 Uiso 1 1 calc R U . . .
H15B H 0.401291 0.606528 0.757800 0.059 Uiso 1 1 calc R U . . .
C16 C 0.29789(7) 0.5656(3) 0.81781(10) 0.0541(5) Uani 1 1 d . . . . .
C17 C 0.27415(10) 0.7133(3) 0.81134(15) 0.0789(7) Uani 1 1 d . . . . .
H17A H 0.292322 0.778688 0.783546 0.118 Uiso 1 1 calc R U . . .
H17B H 0.243363 0.701648 0.787768 0.118 Uiso 1 1 calc R U . . .
H17C H 0.271547 0.754290 0.858556 0.118 Uiso 1 1 calc R U . . .
C18 C 0.28539(7) 0.4392(3) 0.85188(11) 0.0580(5) Uani 1 1 d . . . . .
H18 H 0.258197 0.424391 0.875782 0.070 Uiso 1 1 calc R U . . .
C19 C 0.32109(7) 0.3369(2) 0.84402(10) 0.0528(5) Uani 1 1 d . . . . .
C20 C 0.32511(10) 0.1800(3) 0.86944(14) 0.0746(7) Uani 1 1 d . . . . .
H20A H 0.298056 0.154864 0.894891 0.112 Uiso 1 1 calc R U . . .
H20B H 0.326898 0.115503 0.828687 0.112 Uiso 1 1 calc R U . . .
H20C H 0.352944 0.169034 0.901066 0.112 Uiso 1 1 calc R U . . .
N1 N 0.45733(5) 0.26272(16) 0.58183(8) 0.0430(3) Uani 1 1 d . . . . .
N2 N 0.45597(5) 0.41369(16) 0.57980(8) 0.0416(3) Uani 1 1 d . . . . .
N3 N 0.37284(4) 0.40470(15) 0.57373(7) 0.0348(3) Uani 1 1 d . . . . .
N4 N 0.36099(5) 0.58612(16) 0.66729(8) 0.0417(3) Uani 1 1 d . . . . .
N5 N 0.34036(5) 0.53589(18) 0.79094(8) 0.0476(3) Uani 1 1 d . . . . .
N6 N 0.35498(6) 0.39539(19) 0.80724(8) 0.0492(4) Uani 1 1 d . . . . .
O1 O 0.37430(11) 0.0172(2) 0.70609(11) 0.1271(10) Uani 1 1 d . . . . .
O2 O 0.28600(6) 0.0466(2) 0.51411(11) 0.0923(6) Uani 1 1 d . . . . .
O3 O 0.42137(7) -0.16443(16) 0.51735(11) 0.0774(5) Uani 1 1 d . . . . .
O4 O 0.38814(6) 0.17966(19) 0.38252(8) 0.0703(4) Uani 1 1 d . . . . .
Mo Mo 0.38814(2) 0.15292(2) 0.55164(2) 0.03744(6) 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
C1 O1 1.137(3) . ?
C1 Mo 2.044(2) . ?
C2 O2 1.153(2) . ?
C2 Mo 1.949(2) . ?
C3 O3 1.158(2) . ?
C3 Mo 1.943(2) . ?
C4 O4 1.140(2) . ?
C4 Mo 2.023(2) . ?
C5 N1 1.332(2) . ?
C5 C7 1.395(3) . ?
C5 C6 1.491(3) . ?
C7 C8 1.368(3) . ?
C8 N2 1.353(2) . ?
C8 C9 1.486(3) . ?
C10 N2 1.450(2) . ?
C10 N3 1.480(2) . ?
C11 N4 1.453(2) . ?
C11 N3 1.482(2) . ?
C12 N3 1.498(2) . ?
C12 C13 1.518(3) . ?
C13 C14 1.521(3) . ?
C14 N4 1.465(2) . ?
C15 N4 1.446(2) . ?
C15 N5 1.457(2) . ?
C16 C18 1.365(3) . ?
C16 N5 1.369(2) . ?
C16 C17 1.498(3) . ?
C18 C19 1.391(3) . ?
C19 N6 1.331(3) . ?
C19 C20 1.496(3) . ?
N1 N2 1.365(2) . ?
N1 Mo 2.2457(14) . ?
N3 Mo 2.3581(14) . ?
N5 N6 1.364(2) . ?

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
O1 C1 Mo 170.7(2) . . ?
O2 C2 Mo 178.89(19) . . ?
O3 C3 Mo 178.47(19) . . ?
O4 C4 Mo 170.11(17) . . ?
N1 C5 C7 109.85(17) . . ?
N1 C5 C6 121.34(19) . . ?
C7 C5 C6 128.79(19) . . ?
C8 C7 C5 107.12(17) . . ?
N2 C8 C7 105.78(17) . . ?
N2 C8 C9 122.49(19) . . ?
C7 C8 C9 131.73(19) . . ?
N2 C10 N3 107.88(13) . . ?
N4 C11 N3 111.83(13) . . ?
N3 C12 C13 113.08(14) . . ?
C12 C13 C14 110.65(15) . . ?
N4 C14 C13 109.05(15) . . ?
N4 C15 N5 115.39(15) . . ?
C18 C16 N5 105.73(18) . . ?
C18 C16 C17 130.7(2) . . ?
N5 C16 C17 123.5(2) . . ?
C16 C18 C19 106.89(18) . . ?
N6 C19 C18 110.70(19) . . ?
N6 C19 C20 119.7(2) . . ?
C18 C19 C20 129.6(2) . . ?
C5 N1 N2 105.48(14) . . ?
C5 N1 Mo 139.05(13) . . ?
N2 N1 Mo 114.32(10) . . ?
C8 N2 N1 111.76(15) . . ?
C8 N2 C10 129.84(16) . . ?
N1 N2 C10 118.39(13) . . ?
C10 N3 C11 110.59(13) . . ?
C10 N3 C12 109.81(13) . . ?
C11 N3 C12 108.33(13) . . ?
C10 N3 Mo 104.90(10) . . ?
C11 N3 Mo 110.62(9) . . ?
C12 N3 Mo 112.58(10) . . ?
C15 N4 C11 113.16(14) . . ?
C15 N4 C14 114.67(15) . . ?
C11 N4 C14 110.71(14) . . ?
N6 N5 C16 111.52(17) . . ?
N6 N5 C15 117.20(15) . . ?
C16 N5 C15 130.89(17) . . ?
C19 N6 N5 105.16(16) . . ?
C3 Mo C2 88.35(9) . . ?
C3 Mo C4 84.45(8) . . ?
C2 Mo C4 84.77(8) . . ?
C3 Mo C1 85.61(9) . . ?
C2 Mo C1 86.69(10) . . ?
C4 Mo C1 167.06(8) . . ?
C3 Mo N1 100.43(7) . . ?
C2 Mo N1 171.22(7) . . ?
C4 Mo N1 96.27(6) . . ?
C1 Mo N1 93.65(8) . . ?
C3 Mo N3 172.44(7) . . ?
C2 Mo N3 98.69(7) . . ?
C4 Mo N3 93.39(6) . . ?
C1 Mo N3 97.50(7) . . ?
N1 Mo N3 72.56(5) . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.043

