# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_mo_bkt13_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2499082'
loop_
_audit_author_name
_audit_author_address
'Tripuramallu Bharat kumar'
;Vignan foundation for science technology and research
India
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Mo6 O19), C44 H38 N8, 4(C3 H7 N O)'
_chemical_formula_sum            'C56 H66 Mo12 N12 O42'
_chemical_formula_weight         2730.48
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4946(3)
_cell_length_b                   11.7114(3)
_cell_length_c                   17.2449(4)
_cell_angle_alpha                83.4680(10)
_cell_angle_beta                 72.0640(10)
_cell_angle_gamma                69.9960(10)
_cell_volume                     2075.31(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0329 after correction.
The Ratio of minimum to maximum transmission is 0.9284.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_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                9481
_reflns_number_total             10351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+6.4996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C6(H6), C14(H14), C13(H13), C5(H5), C2(H2), C3(H3A), C10(H10), C9(H9),
  C18(H18), C21(H21), C20(H20), C19(H19), C01I(H01I), C01S(H01S)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C01L(H01A,H01B,H01C), C22(H22A,H22B,H22C), C01N(H01D,H01E,
 H01F), C01O(H01G,H01H,H01J), C01Q(H01K,H01L,H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mo01 Mo 1.02805(2) 0.79719(2) 0.53318(2) 0.01570(5) Uani 1 1 d . . . . .
Mo02 Mo 1.20387(2) 0.94582(2) 0.40471(2) 0.01506(5) Uani 1 1 d . . . . .
Mo03 Mo 0.62052(2) 0.62447(2) 0.93312(2) 0.01747(6) Uani 1 1 d . . . . .
Mo04 Mo 0.90750(2) 0.98572(2) 0.40205(2) 0.01727(5) Uani 1 1 d . . . . .
Mo05 Mo 0.55017(2) 0.40232(2) 0.87904(2) 0.01749(5) Uani 1 1 d . . . . .
Mo06 Mo 0.31774(2) 0.63978(2) 0.97224(2) 0.01823(6) Uani 1 1 d . . . . .
O19 O 1.19452(18) 0.79578(17) 0.45029(12) 0.0164(4) Uani 1 1 d . . . . .
O11 O 0.76434(19) 1.01949(18) 0.49722(13) 0.0191(4) Uani 1 1 d . . . . .
O14 O 1.0916(2) 0.94735(18) 0.34292(12) 0.0187(4) Uani 1 1 d . . . . .
O18 O 1.0000 1.0000 0.5000 0.0112(5) Uani 1 2 d S . P . .
O15 O 0.9611(2) 0.81878(18) 0.44348(13) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.3932(2) 0.52334(19) 0.88047(13) 0.0221(4) Uani 1 1 d . . . . .
O13 O 0.8968(2) 1.15042(18) 0.39522(12) 0.0199(4) Uani 1 1 d . . . . .
O1 O 0.3036(2) 0.68429(19) 1.07599(13) 0.0214(4) Uani 1 1 d . . . . .
O6 O 0.4585(2) 0.31007(18) 0.95739(13) 0.0204(4) Uani 1 1 d . . . . .
O3 O 0.4425(2) 0.71143(18) 0.92160(13) 0.0215(4) Uani 1 1 d . . . . .
O5 O 0.5000 0.5000 1.0000 0.0131(5) Uani 1 2 d S . P . .
O16 O 0.8660(2) 0.87315(17) 0.60349(13) 0.0200(4) Uani 1 1 d . . . . .
O9 O 0.6353(2) 0.52524(19) 0.84803(12) 0.0209(4) Uani 1 1 d . . . . .
O7 O 0.7414(2) 0.4996(2) 0.97054(13) 0.0230(4) Uani 1 1 d . . . . .
N3 N 0.6260(2) 0.8307(2) 0.45741(13) 0.0127(4) Uani 1 1 d . . . . .
H3 H 0.5686 0.8981 0.4771 0.015 Uiso 1 1 calc R U . . .
O17 O 1.0573(2) 0.64807(19) 0.55623(15) 0.0275(5) Uani 1 1 d . . . . .
O20 O 1.3497(2) 0.91064(19) 0.33505(13) 0.0234(4) Uani 1 1 d . . . . .
O8 O 0.5944(2) 0.3276(2) 0.79153(13) 0.0272(5) Uani 1 1 d . . . . .
O10 O 0.7012(2) 0.7206(2) 0.88478(14) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.5025(2) 0.93805(19) 0.61603(13) 0.0122(4) Uani 1 1 d . . . . .
N1 N 0.8633(2) 0.4242(2) 0.70307(14) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.1818(2) 0.7331(2) 0.95192(15) 0.0296(5) Uani 1 1 d . . . . .
O12 O 0.8484(2) 0.9719(2) 0.32700(14) 0.0281(5) Uani 1 1 d . . . . .
O21 O 0.9298(2) 0.4780(2) 0.19032(17) 0.0352(6) Uani 1 1 d . . . . .
N4 N 0.8523(2) 0.7227(2) 0.07699(15) 0.0199(5) Uani 1 1 d . . . . .
N5 N 0.8649(3) 0.3110(3) 0.22244(17) 0.0289(6) Uani 1 1 d . . . . .
C12 C 0.6843(2) 0.7355(2) 0.50074(16) 0.0129(5) Uani 1 1 d . . . . .
C11 C 0.4277(2) 1.0027(2) 0.68514(16) 0.0135(5) Uani 1 1 d . . . . .
C7 C 0.6600(3) 0.7320(2) 0.58561(16) 0.0128(5) Uani 1 1 d . . . . .
C15 C 0.6754(2) 0.7996(2) 0.37717(16) 0.0124(5) Uani 1 1 d . . . . .
C4 C 0.7335(2) 0.6225(2) 0.62455(15) 0.0126(5) Uani 1 1 d . . . . .
C6 C 0.8679(3) 0.5350(3) 0.71280(16) 0.0162(5) Uani 1 1 d . . . . .
H6 H 0.9147 0.5439 0.7458 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7674(3) 0.6778(2) 0.36945(17) 0.0154(5) Uani 1 1 d . . . . .
H14 H 0.8127 0.6343 0.3215 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5708(2) 0.8253(2) 0.63878(15) 0.0129(5) Uani 1 1 d . . . . .
C13 C 0.7750(3) 0.6392(2) 0.44538(16) 0.0151(5) Uani 1 1 d . . . . .
H13 H 0.8282 0.5651 0.4593 0.018 Uiso 1 1 calc R U . . .
C16 C 0.6505(2) 0.8761(2) 0.31114(15) 0.0129(5) Uani 1 1 d . . . . .
C17 C 0.7199(3) 0.8242(2) 0.22805(16) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.8039(3) 0.6346(2) 0.67432(16) 0.0145(5) Uani 1 1 d . . . . .
H5 H 0.8074 0.7107 0.6815 0.017 Uiso 1 1 calc R U . . .
C2 C 0.7980(3) 0.4087(2) 0.65509(17) 0.0191(6) Uani 1 1 d . . . . .
H2 H 0.7965 0.3314 0.6489 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7332(3) 0.5058(2) 0.61484(17) 0.0170(5) Uani 1 1 d . . . . .
H3A H 0.6890 0.4938 0.5811 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4468(3) 0.9255(3) 0.75480(16) 0.0173(5) Uani 1 1 d . . . . .
H10 H 0.4066 0.9468 0.8093 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5337(3) 0.8171(3) 0.72658(16) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.5639 0.7498 0.7579 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8243(3) 0.8574(3) 0.17786(17) 0.0184(5) Uani 1 1 d . . . . .
H18 H 0.8500 0.9147 0.1953 0.022 Uiso 1 1 calc R U . . .
N6 N 0.2641(4) 0.9724(3) 1.0918(3) 0.0496(10) Uani 1 1 d . . . . .
C21 C 0.6829(3) 0.7400(3) 0.19887(17) 0.0198(6) Uani 1 1 d . . . . .
H21 H 0.6123 0.7175 0.2304 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7513(3) 0.6903(3) 0.12309(18) 0.0213(6) Uani 1 1 d . . . . .
H20 H 0.7270 0.6336 0.1037 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8891(3) 0.8054(3) 0.10277(18) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.9589 0.8275 0.0694 0.025 Uiso 1 1 calc R U . . .
C01I C 0.8456(3) 0.4286(3) 0.2127(2) 0.0310(7) Uani 1 1 d . . . . .
H01I H 0.7601 0.4794 0.2238 0.037 Uiso 1 1 calc R U . . .
C1 C 0.9284(3) 0.3190(3) 0.7480(2) 0.0267(7) Uani 1 1 d . . . . .
H1A H 1.0016 0.2651 0.7103 0.040 Uiso 1 1 calc R U . . .
H1B H 0.8690 0.2765 0.7761 0.040 Uiso 1 1 calc R U . . .
H1C H 0.9570 0.3469 0.7868 0.040 Uiso 1 1 calc R U . . .
O22 O 0.0761(4) 0.9431(4) 1.1037(3) 0.0937(16) Uani 1 1 d . . . . .
C01L C 0.7571(5) 0.2635(4) 0.2476(3) 0.0487(11) Uani 1 1 d . . . . .
H01A H 0.7546 0.2233 0.2994 0.073 Uiso 1 1 calc R U . . .
H01B H 0.7679 0.2068 0.2078 0.073 Uiso 1 1 calc R U . . .
H01C H 0.6777 0.3293 0.2520 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9259(4) 0.6660(4) -0.0035(2) 0.0416(9) Uani 1 1 d . . . . .
H22A H 1.0118 0.6176 -0.0026 0.062 Uiso 1 1 calc R U . . .
H22B H 0.9301 0.7282 -0.0446 0.062 Uiso 1 1 calc R U . . .
H22C H 0.8835 0.6153 -0.0155 0.062 Uiso 1 1 calc R U . . .
C01N C 0.9934(4) 0.2243(4) 0.2067(3) 0.0511(12) Uani 1 1 d . . . . .
H01D H 1.0557 0.2659 0.1854 0.077 Uiso 1 1 calc R U . . .
H01E H 1.0050 0.1661 0.1678 0.077 Uiso 1 1 calc R U . . .
H01F H 1.0052 0.1832 0.2566 0.077 Uiso 1 1 calc R U . . .
C01O C 0.3184(6) 0.9956(4) 1.0089(3) 0.0699(17) Uani 1 1 d . . . . .
H01G H 0.3354 1.0713 1.0036 0.105 Uiso 1 1 calc R U . . .
H01H H 0.2590 1.0002 0.9790 0.105 Uiso 1 1 calc R U . . .
H01J H 0.3978 0.9312 0.9877 0.105 Uiso 1 1 calc R U . . .
C01Q C 0.3410(9) 0.9675(5) 1.1449(3) 0.102(3) Uani 1 1 d . . . . .
H01K H 0.4219 0.9031 1.1281 0.153 Uiso 1 1 calc R U . . .
H01L H 0.2955 0.9527 1.1999 0.153 Uiso 1 1 calc R U . . .
H01M H 0.3567 1.0435 1.1420 0.153 Uiso 1 1 calc R U . . .
C01S C 0.1587(7) 0.9441(6) 1.1311(5) 0.0847(19) Uiso 1 1 d . . . . .
H01S H 0.1483 0.9228 1.1858 0.102 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
Mo01 O19 2.001(2) . ?
Mo01 O18 2.3137(2) . ?
Mo01 O15 1.887(2) . ?
Mo01 O13 1.959(2) 2_776 ?
Mo01 O16 1.858(2) . ?
Mo01 O17 1.686(2) . ?
Mo02 O19 1.8654(19) . ?
Mo02 O11 1.949(2) 2_776 ?
Mo02 O14 1.905(2) . ?
Mo02 O18 2.3329(2) . ?
Mo02 O16 1.9991(19) 2_776 ?
Mo02 O20 1.680(2) . ?
Mo03 O6 1.943(2) 2_667 ?
Mo03 O3 2.011(2) . ?
Mo03 O5 2.3215(2) . ?
Mo03 O9 1.906(2) . ?
Mo03 O7 1.853(2) . ?
Mo03 O10 1.688(2) . ?
Mo04 O11 1.897(2) . ?
Mo04 O14 1.961(2) . ?
Mo04 O18 2.3031(2) . ?
Mo04 O15 1.960(2) . ?
Mo04 O13 1.883(2) . ?
Mo04 O12 1.681(2) . ?
Mo05 O4 1.869(2) . ?
Mo05 O1 1.978(2) 2_667 ?
Mo05 O6 1.917(2) . ?
Mo05 O5 2.3114(2) . ?
Mo05 O9 1.944(2) . ?
Mo05 O8 1.681(2) . ?
Mo06 O4 1.988(2) . ?
Mo06 O1 1.864(2) . ?
Mo06 O3 1.846(2) . ?
Mo06 O5 2.3219(2) . ?
Mo06 O7 2.020(2) 2_667 ?
Mo06 O2 1.685(2) . ?
O11 Mo02 1.949(2) 2_776 ?
O18 Mo01 2.3137(2) 2_776 ?
O18 Mo02 2.3329(2) 2_776 ?
O18 Mo04 2.3031(2) 2_776 ?
O13 Mo01 1.959(2) 2_776 ?
O1 Mo05 1.978(2) 2_667 ?
O6 Mo03 1.943(2) 2_667 ?
O5 Mo03 2.3215(2) 2_667 ?
O5 Mo05 2.3114(2) 2_667 ?
O5 Mo06 2.3219(2) 2_667 ?
O16 Mo02 1.9992(19) 2_776 ?
O7 Mo06 2.020(2) 2_667 ?
N3 H3 0.8600 . ?
N3 C12 1.364(3) . ?
N3 C15 1.364(3) . ?
N2 C11 1.364(3) . ?
N2 C8 1.370(3) . ?
N1 C6 1.347(4) . ?
N1 C2 1.338(4) . ?
N1 C1 1.480(3) . ?
O21 C01I 1.234(4) . ?
N4 C20 1.338(4) . ?
N4 C19 1.345(4) . ?
N4 C22 1.478(4) . ?
N5 C01I 1.318(4) . ?
N5 C01L 1.455(5) . ?
N5 C01N 1.441(5) . ?
C12 C7 1.401(4) . ?
C12 C13 1.448(4) . ?
C11 C16 1.393(4) 2_676 ?
C11 C10 1.445(4) . ?
C7 C4 1.490(3) . ?
C7 C8 1.404(4) . ?
C15 C14 1.447(3) . ?
C15 C16 1.405(3) . ?
C4 C5 1.394(4) . ?
C4 C3 1.398(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.355(4) . ?
C8 C9 1.443(4) . ?
C13 H13 0.9300 . ?
C16 C11 1.393(4) 2_676 ?
C16 C17 1.490(4) . ?
C17 C18 1.394(4) . ?
C17 C21 1.392(4) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.349(4) . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.370(4) . ?
N6 C01O 1.410(6) . ?
N6 C01Q 1.440(8) . ?
N6 C01S 1.324(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C01I H01I 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O22 C01S 1.187(8) . ?
C01L H01A 0.9600 . ?
C01L H01B 0.9600 . ?
C01L H01C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C01N H01D 0.9600 . ?
C01N H01E 0.9600 . ?
C01N H01F 0.9600 . ?
C01O H01G 0.9600 . ?
C01O H01H 0.9600 . ?
C01O H01J 0.9600 . ?
C01Q H01K 0.9600 . ?
C01Q H01L 0.9600 . ?
C01Q H01M 0.9600 . ?
C01S H01S 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
O19 Mo01 O18 75.77(5) . . ?
O15 Mo01 O19 85.55(9) . . ?
O15 Mo01 O18 77.63(6) . . ?
O15 Mo01 O13 152.63(8) . 2_776 ?
O13 Mo01 O19 82.39(8) 2_776 . ?
O13 Mo01 O18 75.63(6) 2_776 . ?
O16 Mo01 O19 153.67(8) . . ?
O16 Mo01 O18 78.12(6) . . ?
O16 Mo01 O15 92.19(9) . . ?
O16 Mo01 O13 87.96(9) . 2_776 ?
O17 Mo01 O19 101.47(9) . . ?
O17 Mo01 O18 176.82(8) . . ?
O17 Mo01 O15 103.86(11) . . ?
O17 Mo01 O13 102.57(11) . 2_776 ?
O17 Mo01 O16 104.53(10) . . ?
O19 Mo02 O11 88.86(9) . 2_776 ?
O19 Mo02 O14 90.29(9) . . ?
O19 Mo02 O18 77.79(6) . . ?
O19 Mo02 O16 152.82(8) . 2_776 ?
O11 Mo02 O18 76.04(6) 2_776 . ?
O11 Mo02 O16 83.37(9) 2_776 2_776 ?
O14 Mo02 O11 152.14(8) . 2_776 ?
O14 Mo02 O18 76.57(6) . . ?
O14 Mo02 O16 84.78(9) . 2_776 ?
O16 Mo02 O18 75.07(6) 2_776 . ?
O20 Mo02 O19 103.73(10) . . ?
O20 Mo02 O11 104.18(10) . 2_776 ?
O20 Mo02 O14 103.07(10) . . ?
O20 Mo02 O18 178.45(8) . . ?
O20 Mo02 O16 103.42(9) . 2_776 ?
O6 Mo03 O3 82.97(9) 2_667 . ?
O6 Mo03 O5 76.31(6) 2_667 . ?
O3 Mo03 O5 75.31(6) . . ?
O9 Mo03 O6 152.31(9) . 2_667 ?
O9 Mo03 O3 83.94(9) . . ?
O9 Mo03 O5 76.80(6) . . ?
O7 Mo03 O6 89.62(9) . 2_667 ?
O7 Mo03 O3 153.62(9) . . ?
O7 Mo03 O5 78.34(7) . . ?
O7 Mo03 O9 91.38(10) . . ?
O10 Mo03 O6 102.65(10) . 2_667 ?
O10 Mo03 O3 101.97(10) . . ?
O10 Mo03 O5 177.15(8) . . ?
O10 Mo03 O9 103.89(10) . . ?
O10 Mo03 O7 104.36(11) . . ?
O11 Mo04 O14 153.83(8) . . ?
O11 Mo04 O18 77.74(6) . . ?
O11 Mo04 O15 87.13(9) . . ?
O14 Mo04 O18 76.27(6) . . ?
O15 Mo04 O14 83.93(9) . . ?
O15 Mo04 O18 76.53(6) . . ?
O13 Mo04 O11 89.65(9) . . ?
O13 Mo04 O14 87.62(9) . . ?
O13 Mo04 O18 77.29(6) . . ?
O13 Mo04 O15 153.71(9) . . ?
O12 Mo04 O11 105.41(10) . . ?
O12 Mo04 O14 100.54(10) . . ?
O12 Mo04 O18 176.76(8) . . ?
O12 Mo04 O15 102.74(10) . . ?
O12 Mo04 O13 103.27(10) . . ?
O4 Mo05 O1 153.37(9) . 2_667 ?
O4 Mo05 O6 89.76(9) . . ?
O4 Mo05 O5 77.93(6) . . ?
O4 Mo05 O9 88.88(9) . . ?
O1 Mo05 O5 75.46(6) 2_667 . ?
O6 Mo05 O1 85.26(9) . 2_667 ?
O6 Mo05 O5 77.04(6) . . ?
O6 Mo05 O9 153.04(9) . . ?
O9 Mo05 O1 83.99(9) . 2_667 ?
O9 Mo05 O5 76.34(6) . . ?
O8 Mo05 O4 104.96(11) . . ?
O8 Mo05 O1 101.64(10) . 2_667 ?
O8 Mo05 O6 103.46(10) . . ?
O8 Mo05 O5 177.04(9) . . ?
O8 Mo05 O9 102.91(10) . . ?
O4 Mo06 O5 75.48(6) . . ?
O4 Mo06 O7 80.78(9) . 2_667 ?
O1 Mo06 O4 151.82(9) . . ?
O1 Mo06 O5 77.27(6) . . ?
O1 Mo06 O7 85.49(9) . 2_667 ?
O3 Mo06 O4 88.21(9) . . ?
O3 Mo06 O1 93.26(9) . . ?
O3 Mo06 O5 78.33(6) . . ?
O3 Mo06 O7 153.17(9) . 2_667 ?
O7 Mo06 O5 75.25(6) 2_667 . ?
O2 Mo06 O4 102.27(10) . . ?
O2 Mo06 O1 104.48(11) . . ?
O2 Mo06 O3 105.04(11) . . ?
O2 Mo06 O5 175.99(9) . . ?
O2 Mo06 O7 101.20(10) . 2_667 ?
Mo02 O19 Mo01 116.32(9) . . ?
Mo04 O11 Mo02 116.27(10) . 2_776 ?
Mo02 O14 Mo04 116.70(10) . . ?
Mo01 O18 Mo01 179.999(13) . 2_776 ?
Mo01 O18 Mo02 89.991(8) . . ?
Mo01 O18 Mo02 90.010(8) . 2_776 ?
Mo01 O18 Mo02 89.990(8) 2_776 2_776 ?
Mo01 O18 Mo02 90.009(8) 2_776 . ?
Mo02 O18 Mo02 180.0 . 2_776 ?
Mo04 O18 Mo01 89.744(9) . . ?
Mo04 O18 Mo01 90.256(9) . 2_776 ?
Mo04 O18 Mo01 89.744(9) 2_776 2_776 ?
Mo04 O18 Mo01 90.257(9) 2_776 . ?
Mo04 O18 Mo02 89.566(9) . 2_776 ?
Mo04 O18 Mo02 90.434(9) 2_776 2_776 ?
Mo04 O18 Mo02 90.434(9) . . ?
Mo04 O18 Mo02 89.566(9) 2_776 . ?
Mo04 O18 Mo04 179.999(13) . 2_776 ?
Mo01 O15 Mo04 115.70(9) . . ?
Mo05 O4 Mo06 116.32(10) . . ?
Mo04 O13 Mo01 116.76(10) . 2_776 ?
Mo06 O1 Mo05 116.91(10) . 2_667 ?
Mo05 O6 Mo03 116.03(10) . 2_667 ?
Mo06 O3 Mo03 116.42(10) . . ?
Mo03 O5 Mo03 180.0 2_667 . ?
Mo03 O5 Mo06 90.136(9) 2_667 . ?
Mo03 O5 Mo06 89.864(9) 2_667 2_667 ?
Mo03 O5 Mo06 90.137(9) . 2_667 ?
Mo03 O5 Mo06 89.864(9) . . ?
Mo05 O5 Mo03 89.916(9) 2_667 . ?
Mo05 O5 Mo03 90.084(9) . . ?
Mo05 O5 Mo03 90.083(9) 2_667 2_667 ?
Mo05 O5 Mo03 89.917(9) . 2_667 ?
Mo05 O5 Mo05 179.999(13) 2_667 . ?
Mo05 O5 Mo06 90.055(9) . . ?
Mo05 O5 Mo06 89.944(9) 2_667 . ?
Mo05 O5 Mo06 89.947(9) . 2_667 ?
Mo05 O5 Mo06 90.054(9) 2_667 2_667 ?
Mo06 O5 Mo06 180.0 . 2_667 ?
Mo01 O16 Mo02 116.78(10) . 2_776 ?
Mo03 O9 Mo05 116.74(10) . . ?
Mo03 O7 Mo06 116.07(10) . 2_667 ?
C12 N3 H3 126.3 . . ?
C12 N3 C15 107.4(2) . . ?
C15 N3 H3 126.3 . . ?
C11 N2 C8 108.0(2) . . ?
C6 N1 C1 119.4(3) . . ?
C2 N1 C6 121.0(2) . . ?
C2 N1 C1 119.6(3) . . ?
C20 N4 C19 121.2(2) . . ?
C20 N4 C22 119.6(3) . . ?
C19 N4 C22 119.2(3) . . ?
C01I N5 C01L 121.1(3) . . ?
C01I N5 C01N 121.4(3) . . ?
C01N N5 C01L 117.5(3) . . ?
N3 C12 C7 125.1(2) . . ?
N3 C12 C13 109.4(2) . . ?
C7 C12 C13 125.6(2) . . ?
N2 C11 C16 126.3(2) . 2_676 ?
N2 C11 C10 108.5(2) . . ?
C16 C11 C10 125.2(2) 2_676 . ?
C12 C7 C4 119.1(2) . . ?
C12 C7 C8 125.1(2) . . ?
C8 C7 C4 115.8(2) . . ?
N3 C15 C14 109.3(2) . . ?
N3 C15 C16 126.0(2) . . ?
C16 C15 C14 124.5(2) . . ?
C5 C4 C7 120.1(2) . . ?
C5 C4 C3 117.4(2) . . ?
C3 C4 C7 122.5(2) . . ?
N1 C6 H6 119.8 . . ?
N1 C6 C5 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C15 C14 H14 126.5 . . ?
C13 C14 C15 107.0(2) . . ?
C13 C14 H14 126.5 . . ?
N2 C8 C7 125.8(2) . . ?
N2 C8 C9 108.8(2) . . ?
C7 C8 C9 125.5(2) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 C12 106.8(2) . . ?
C14 C13 H13 126.6 . . ?
C11 C16 C15 126.8(2) 2_676 . ?
C11 C16 C17 116.3(2) 2_676 . ?
C15 C16 C17 116.8(2) . . ?
C18 C17 C16 121.0(2) . . ?
C21 C17 C16 120.7(2) . . ?
C21 C17 C18 118.2(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
N1 C2 H2 119.7 . . ?
N1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C11 C10 H10 126.2 . . ?
C9 C10 C11 107.6(2) . . ?
C9 C10 H10 126.2 . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.1(2) . . ?
C10 C9 H9 126.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C01O N6 C01Q 115.6(5) . . ?
C01S N6 C01O 132.4(6) . . ?
C01S N6 C01Q 111.7(5) . . ?
C17 C21 H21 120.2 . . ?
C20 C21 C17 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
N4 C20 C21 120.6(3) . . ?
N4 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N4 C19 C18 120.4(3) . . ?
N4 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O21 C01I N5 126.3(3) . . ?
O21 C01I H01I 116.8 . . ?
N5 C01I H01I 116.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C01L H01A 109.5 . . ?
N5 C01L H01B 109.5 . . ?
N5 C01L H01C 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C01N H01D 109.5 . . ?
N5 C01N H01E 109.5 . . ?
N5 C01N H01F 109.5 . . ?
H01D C01N H01E 109.5 . . ?
H01D C01N H01F 109.5 . . ?
H01E C01N H01F 109.5 . . ?
N6 C01O H01G 109.5 . . ?
N6 C01O H01H 109.5 . . ?
N6 C01O H01J 109.5 . . ?
H01G C01O H01H 109.5 . . ?
H01G C01O H01J 109.5 . . ?
H01H C01O H01J 109.5 . . ?
N6 C01Q H01K 109.5 . . ?
N6 C01Q H01L 109.5 . . ?
N6 C01Q H01M 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
H01K C01Q H01M 109.5 . . ?
H01L C01Q H01M 109.5 . . ?
N6 C01S H01S 116.6 . . ?
O22 C01S N6 126.8(7) . . ?
O22 C01S H01S 116.6 . . ?

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
O19 Mo01 O15 Mo04 -81.92(11) . . . . ?
O19 Mo01 O16 Mo02 9.0(3) . . . 2_776 ?
O11 Mo02 O19 Mo01 79.11(11) 2_776 . . . ?
O11 Mo04 O13 Mo01 79.75(12) . . . 2_776 ?
O14 Mo02 O19 Mo01 -73.04(11) . . . . ?
O14 Mo04 O11 Mo02 12.4(3) . . . 2_776 ?
O14 Mo04 O13 Mo01 -74.22(12) . . . 2_776 ?
O18 Mo01 O15 Mo04 -5.53(8) . . . . ?
O18 Mo01 O16 Mo02 1.48(9) . . . 2_776 ?
O18 Mo02 O19 Mo01 3.15(8) . . . . ?
O18 Mo04 O11 Mo02 5.54(9) . . . 2_776 ?
O18 Mo04 O13 Mo01 2.24(9) . . . 2_776 ?
O15 Mo01 O16 Mo02 -75.40(12) . . . 2_776 ?
O15 Mo04 O11 Mo02 82.37(11) . . . 2_776 ?
O15 Mo04 O13 Mo01 -3.1(3) . . . 2_776 ?
O4 Mo06 O1 Mo05 20.7(3) . . . 2_667 ?
O4 Mo06 O3 Mo03 -77.96(12) . . . . ?
O13 Mo01 O15 Mo04 -18.0(3) 2_776 . . . ?
O13 Mo01 O16 Mo02 77.22(12) 2_776 . . 2_776 ?
O13 Mo04 O11 Mo02 -71.52(12) . . . 2_776 ?
O1 Mo05 O4 Mo06 2.0(3) 2_667 . . . ?
O1 Mo06 O3 Mo03 73.87(12) . . . . ?
O6 Mo03 O7 Mo06 80.03(12) 2_667 . . 2_667 ?
O6 Mo05 O4 Mo06 80.87(12) . . . . ?
O3 Mo03 O7 Mo06 6.8(3) . . . 2_667 ?
O3 Mo06 O1 Mo05 -71.61(12) . . . 2_667 ?
O5 Mo03 O7 Mo06 3.93(9) . . . 2_667 ?
O5 Mo05 O4 Mo06 4.08(9) . . . . ?
O5 Mo06 O1 Mo05 5.65(9) . . . 2_667 ?
O5 Mo06 O3 Mo03 -2.42(9) . . . . ?
O16 Mo01 O15 Mo04 71.80(11) . . . . ?
O16 Mo02 O19 Mo01 6.1(3) 2_776 . . . ?
O9 Mo03 O7 Mo06 -72.29(12) . . . 2_667 ?
O9 Mo05 O4 Mo06 -72.20(12) . . . . ?
O7 Mo06 O1 Mo05 81.52(12) 2_667 . . 2_667 ?
O7 Mo06 O3 Mo03 -12.6(3) 2_667 . . . ?
N3 C12 C7 C4 -178.6(2) . . . . ?
N3 C12 C7 C8 0.8(4) . . . . ?
N3 C12 C13 C14 -1.2(3) . . . . ?
N3 C15 C14 C13 -2.0(3) . . . . ?
N3 C15 C16 C11 0.5(4) . . . 2_676 ?
N3 C15 C16 C17 177.4(2) . . . . ?
O17 Mo01 O15 Mo04 177.35(11) . . . . ?
O17 Mo01 O16 Mo02 179.68(12) . . . 2_776 ?
O20 Mo02 O19 Mo01 -176.57(11) . . . . ?
O8 Mo05 O4 Mo06 -175.26(12) . . . . ?
O10 Mo03 O7 Mo06 -177.01(12) . . . 2_667 ?
N2 C11 C10 C9 0.9(3) . . . . ?
N2 C8 C9 C10 -1.6(3) . . . . ?
N1 C6 C5 C4 -0.1(4) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
O2 Mo06 O1 Mo05 -178.06(12) . . . 2_667 ?
O2 Mo06 O3 Mo03 179.81(12) . . . . ?
O12 Mo04 O11 Mo02 -175.20(12) . . . 2_776 ?
O12 Mo04 O13 Mo01 -174.49(12) . . . 2_776 ?
C12 N3 C15 C14 1.3(3) . . . . ?
C12 N3 C15 C16 -173.7(3) . . . . ?
C12 C7 C4 C5 124.3(3) . . . . ?
C12 C7 C4 C3 -57.2(4) . . . . ?
C12 C7 C8 N2 -6.3(4) . . . . ?
C12 C7 C8 C9 172.1(3) . . . . ?
C11 N2 C8 C7 -179.2(3) . . . . ?
C11 N2 C8 C9 2.1(3) . . . . ?
C11 C16 C17 C18 72.4(3) 2_676 . . . ?
C11 C16 C17 C21 -108.4(3) 2_676 . . . ?
C11 C10 C9 C8 0.4(3) . . . . ?
C7 C12 C13 C14 178.8(3) . . . . ?
C7 C4 C5 C6 177.6(2) . . . . ?
C7 C4 C3 C2 -177.1(3) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C15 N3 C12 C7 179.9(2) . . . . ?
C15 N3 C12 C13 -0.1(3) . . . . ?
C15 C14 C13 C12 1.9(3) . . . . ?
C15 C16 C17 C18 -104.8(3) . . . . ?
C15 C16 C17 C21 74.4(3) . . . . ?
C4 C7 C8 N2 173.1(2) . . . . ?
C4 C7 C8 C9 -8.5(4) . . . . ?
C6 N1 C2 C3 -0.4(4) . . . . ?
C14 C15 C16 C11 -173.7(3) . . . 2_676 ?
C14 C15 C16 C17 3.2(4) . . . . ?
C8 N2 C11 C16 175.9(3) . . . 2_676 ?
C8 N2 C11 C10 -1.9(3) . . . . ?
C8 C7 C4 C5 -55.1(3) . . . . ?
C8 C7 C4 C3 123.4(3) . . . . ?
C13 C12 C7 C4 1.4(4) . . . . ?
C13 C12 C7 C8 -179.2(3) . . . . ?
C16 C11 C10 C9 -176.9(3) 2_676 . . . ?
C16 C15 C14 C13 173.0(3) . . . . ?
C16 C17 C18 C19 177.9(3) . . . . ?
C16 C17 C21 C20 -177.7(3) . . . . ?
C17 C18 C19 N4 0.2(4) . . . . ?
C17 C21 C20 N4 -0.5(4) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C2 N1 C6 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C18 C17 C21 C20 1.5(4) . . . . ?
C21 C17 C18 C19 -1.4(4) . . . . ?
C20 N4 C19 C18 0.9(4) . . . . ?
C19 N4 C20 C21 -0.7(4) . . . . ?
C1 N1 C6 C5 -177.4(3) . . . . ?
C1 N1 C2 C3 177.8(3) . . . . ?
C01L N5 C01I O21 -178.6(4) . . . . ?
C22 N4 C20 C21 178.7(3) . . . . ?
C22 N4 C19 C18 -178.6(3) . . . . ?
C01N N5 C01I O21 -0.2(6) . . . . ?
C01O N6 C01S O22 -7.9(11) . . . . ?
C01Q N6 C01S O22 178.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 154.6 38.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
