# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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. 
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data_exter153_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2420127'
loop_
_audit_author_name
_audit_author_address
'Dr. Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2025-01-28 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C11 H12 N2, 2(C2 H8 N), H2 O'
_chemical_formula_sum            'C15 H30 Mo8 N4 O27'
_chemical_formula_weight         1465.95
_chemical_absolute_configuration syn
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6468(10)
_cell_length_b                   15.5617(16)
_cell_length_c                   11.6855(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.252(4)
_cell_angle_gamma                90
_cell_volume                     1751.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.6450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28477
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7466
_reflns_number_total             8002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 
;
 Flack x determined using 3337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.099
_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)+(0.0399P)²+2.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O27(H27A,H27B)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), N2(H2), C7(H7), C8(H8), C9(H9), C2(H2A), C1(H1), C5(H5), C10(H10)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C)
;
_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
Mo6 Mo 0.64134(7) 0.31954(5) 0.49657(6) 0.02777(16) Uani 1 1 d . U . . .
Mo8 Mo 0.40411(7) 0.32742(4) 0.17232(6) 0.02389(15) Uani 1 1 d . U . . .
Mo7 Mo 0.59518(7) 0.14552(4) 0.33633(5) 0.02367(15) Uani 1 1 d . U . . .
Mo3 Mo 0.35871(7) 0.15316(5) 0.01251(6) 0.02879(17) Uani 1 1 d . U . . .
Mo2 Mo 0.26629(7) 0.14537(5) 0.25790(6) 0.03063(17) Uani 1 1 d . U . . .
Mo1 Mo 0.31038(8) 0.32145(6) 0.42090(6) 0.03336(18) Uani 1 1 d . U . . .
Mo5 Mo 0.73296(7) 0.32725(5) 0.25063(6) 0.03090(17) Uani 1 1 d . U . . .
Mo4 Mo 0.69030(8) 0.15090(6) 0.08893(6) 0.03382(18) Uani 1 1 d . U . . .
O25 O 0.6964(6) 0.0952(4) 0.2696(6) 0.0327(13) Uani 1 1 d . U . . .
O20 O 0.4571(6) 0.2380(4) 0.3506(5) 0.0269(12) Uani 1 1 d . U . . .
O19 O 0.5828(6) 0.3733(4) 0.2931(6) 0.0291(13) Uani 1 1 d . U . . .
O18 O 0.7212(5) 0.2427(4) 0.4087(5) 0.0283(12) Uani 1 1 d . U . . .
O10 O 0.6527(7) 0.2147(6) -0.0397(6) 0.050(2) Uani 1 1 d . U . . .
O26 O 0.1865(6) 0.2444(5) 0.2931(5) 0.0354(14) Uani 1 1 d . U . . .
O21 O 0.4850(7) 0.3837(5) 0.4801(6) 0.0358(14) Uani 1 1 d . U . . .
O23 O 0.2792(6) 0.2319(4) 0.0996(5) 0.0266(12) Uani 1 1 d . U . . .
O5 O 0.3090(8) 0.0874(5) 0.3934(6) 0.0426(17) Uani 1 1 d . U . . .
O8 O 0.3306(7) 0.2186(5) -0.1131(6) 0.0381(15) Uani 1 1 d . U . . .
O24 O 0.4173(7) 0.0995(4) 0.2149(5) 0.0286(13) Uani 1 1 d . U . . .
O14 O 0.3770(7) 0.3877(5) 0.0422(6) 0.0348(14) Uani 1 1 d . U . . .
O15 O 0.5176(6) 0.0886(5) 0.0293(5) 0.0325(14) Uani 1 1 d . U . . .
O13 O 0.6214(8) 0.0872(5) 0.4657(6) 0.0376(15) Uani 1 1 d . U . . .
O12 O 0.8732(7) 0.3779(5) 0.3584(6) 0.0460(18) Uani 1 1 d . U . . .
O1 O 0.7688(8) 0.3951(5) 0.5555(7) 0.0455(17) Uani 1 1 d . U . . .
O7 O 0.2322(8) 0.0782(5) -0.0454(6) 0.0451(17) Uani 1 1 d . U . . .
C4 C 1.0310(14) 0.6237(8) 0.3034(12) 0.061(3) Uani 1 1 d . U . . .
H4 H 1.055075 0.596127 0.242992 0.074 Uiso 1 1 calc R . . . .
O16 O 0.8139(6) 0.2278(5) 0.2157(6) 0.0366(14) Uani 1 1 d . U . . .
O11 O 0.6877(8) 0.3832(6) 0.1137(7) 0.0456(18) Uani 1 1 d . U . . .
C6 C 1.0007(10) 0.7639(7) 0.1897(9) 0.040(2) Uani 1 1 d . U . . .
O4 O 0.1986(9) 0.3966(7) 0.4295(8) 0.055(2) Uani 1 1 d . U . . .
N2 N 0.9968(11) 0.6152(7) 0.4944(10) 0.056(2) Uani 1 1 d . U . . .
H2 H 0.993127 0.584137 0.555874 0.067 Uiso 1 1 calc R . . . .
O6 O 0.1248(7) 0.0944(5) 0.1475(6) 0.0468(18) Uani 1 1 d . U . . .
O2 O 0.6669(8) 0.2552(5) 0.6210(5) 0.0421(17) Uani 1 1 d . U . . .
O9 O 0.8019(8) 0.0754(6) 0.0811(7) 0.050(2) Uani 1 1 d . U . . .
N3 N 0.5045(10) 0.4188(6) -0.1446(8) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.508224 0.475508 -0.124592 0.065 Uiso 1 1 calc R . . . .
H3B H 0.525463 0.388183 -0.072399 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9987(10) 0.7120(7) 0.2940(9) 0.0395(19) Uani 1 1 d . U . . .
O3 O 0.3476(8) 0.2567(5) 0.5489(6) 0.0478(18) Uani 1 1 d . U . . .
C7 C 1.0395(12) 0.7296(8) 0.0987(10) 0.055(3) Uani 1 1 d . U . . .
H7 H 1.066668 0.671022 0.105397 0.066 Uiso 1 1 calc R . . . .
C8 C 1.0400(13) 0.7763(9) 0.0027(12) 0.056(3) Uani 1 1 d . U . . .
H8 H 1.066079 0.751264 -0.058148 0.067 Uiso 1 1 calc R . . . .
O17 O 0.5419(5) 0.2343(4) 0.1572(5) 0.0262(12) Uani 1 1 d . U . . .
O27 O 0.9888(7) 0.5166(5) 0.6652(7) 0.0569(17) Uani 1 1 d . U . . .
H27A H 0.993197 0.527223 0.739945 0.085 Uiso 1 1 d G . . . .
H27B H 0.908429 0.494332 0.617637 0.085 Uiso 1 1 d G . . . .
C9 C 0.9659(13) 0.8957(9) 0.0767(11) 0.060(3) Uani 1 1 d . U . . .
H9 H 0.938200 0.954297 0.067915 0.072 Uiso 1 1 calc R . . . .
C14 C 0.6301(15) 0.0767(10) 0.7397(11) 0.071(4) Uani 1 1 d . U . . .
H14A H 0.692754 0.073392 0.698177 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.660601 0.036123 0.810540 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.631374 0.135186 0.771402 0.106 Uiso 1 1 calc GR . . . .
O22 O 0.3056(7) 0.3785(4) 0.2394(6) 0.0324(13) Uani 1 1 d . U . . .
C2 C 0.9711(10) 0.7487(8) 0.3906(9) 0.046(2) Uani 1 1 d . U . . .
H2A H 0.950837 0.808230 0.388920 0.056 Uiso 1 1 calc R . . . .
C11 C 1.0082(11) 0.9185(7) -0.1150(12) 0.065(3) Uani 1 1 d . U . . .
H11A H 1.093914 0.952406 -0.081171 0.098 Uiso 1 1 calc GR . . . .
H11B H 0.927915 0.957214 -0.147349 0.098 Uiso 1 1 calc GR . . . .
H11C H 1.006386 0.881781 -0.183801 0.098 Uiso 1 1 calc GR . . . .
N4 N 0.4924(13) 0.0556(9) 0.6510(9) 0.074(3) Uani 1 1 d . U . . .
H4A H 0.488254 -0.001593 0.633517 0.088 Uiso 1 1 calc R . . . .
H4B H 0.472456 0.084632 0.577633 0.088 Uiso 1 1 calc R . . . .
C15 C 0.3866(18) 0.0765(11) 0.6968(13) 0.079(4) Uani 1 1 d . U . . .
H15A H 0.294107 0.063217 0.630599 0.118 Uiso 1 1 calc GR . . . .
H15B H 0.391914 0.137726 0.717747 0.118 Uiso 1 1 calc GR . . . .
H15C H 0.403471 0.042300 0.772392 0.118 Uiso 1 1 calc GR . . . .
C1 C 0.9737(12) 0.6971(9) 0.4890(11) 0.053(3) Uani 1 1 d . U . . .
H1 H 0.957841 0.723188 0.555100 0.064 Uiso 1 1 calc R . . . .
C5 C 1.0264(15) 0.5783(10) 0.4045(12) 0.064(3) Uani 1 1 d . U . . .
H5 H 1.045078 0.518326 0.410268 0.077 Uiso 1 1 calc R . . . .
N1 N 1.0021(9) 0.8603(6) -0.0059(8) 0.047(2) Uani 1 1 d . U . . .
C12 C 0.3596(13) 0.3974(9) -0.2364(11) 0.063(3) Uani 1 1 d . U . . .
H12A H 0.343117 0.418835 -0.320538 0.094 Uiso 1 1 calc GR . . . .
H12B H 0.293820 0.424371 -0.209120 0.094 Uiso 1 1 calc GR . . . .
H12C H 0.346906 0.334916 -0.239967 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.9678(12) 0.8484(8) 0.1758(10) 0.052(3) Uani 1 1 d . U . . .
H10 H 0.945244 0.875878 0.237270 0.062 Uiso 1 1 calc R . . . .
C13 C 0.6116(15) 0.4009(8) -0.1914(11) 0.061(3) Uani 1 1 d . U . . .
H13A H 0.589731 0.433087 -0.269701 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.612872 0.339249 -0.208023 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.702942 0.418571 -0.127318 0.091 Uiso 1 1 calc GR . . . .


_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
Mo6 Mo7 3.2087(11) . ?
Mo6 O20 2.348(6) . ?
Mo6 O19 2.341(6) . ?
Mo6 O18 1.988(6) . ?
Mo6 O21 1.879(7) . ?
Mo6 O1 1.703(8) . ?
Mo6 O2 1.689(7) . ?
Mo8 Mo3 3.2102(11) . ?
Mo8 Mo5 3.2191(11) . ?
Mo8 O20 2.365(6) . ?
Mo8 O19 1.957(6) . ?
Mo8 O23 1.933(6) . ?
Mo8 O14 1.703(6) . ?
Mo8 O17 2.121(6) . ?
Mo8 O22 1.746(6) . ?
Mo7 Mo2 3.2192(10) . ?
Mo7 O25 1.761(6) . ?
Mo7 O20 2.114(6) . ?
Mo7 O18 1.958(6) . ?
Mo7 O24 1.955(6) . ?
Mo7 O13 1.682(6) . ?
Mo7 O17 2.366(5) . ?
Mo3 O23 1.997(5) . ?
Mo3 O8 1.705(6) . ?
Mo3 O24 2.329(6) . ?
Mo3 O15 1.905(6) . ?
Mo3 O7 1.690(7) . ?
Mo3 O17 2.333(6) . ?
Mo2 O20 2.345(6) . ?
Mo2 O26 1.888(7) . ?
Mo2 O23 2.339(6) . ?
Mo2 O5 1.707(7) . ?
Mo2 O24 2.009(6) . ?
Mo2 O6 1.704(6) . ?
Mo1 O20 2.428(6) . ?
Mo1 O26 1.930(7) . ?
Mo1 O21 1.944(7) . ?
Mo1 O4 1.701(9) . ?
Mo1 O3 1.704(7) . ?
Mo1 O22 2.280(6) . ?
Mo5 O19 1.998(6) . ?
Mo5 O18 2.315(6) . ?
Mo5 O12 1.683(7) . ?
Mo5 O16 1.898(7) . ?
Mo5 O11 1.701(7) . ?
Mo5 O17 2.351(6) . ?
Mo4 O25 2.257(6) . ?
Mo4 O10 1.701(7) . ?
Mo4 O15 1.927(7) . ?
Mo4 O16 1.922(7) . ?
Mo4 O9 1.701(7) . ?
Mo4 O17 2.428(6) . ?
C4 C3 1.409(16) . ?
C4 C5 1.396(17) . ?
C6 C3 1.469(10) . ?
C6 C7 1.401(13) . ?
C6 C10 1.353(16) . ?
N2 C1 1.294(15) . ?
N2 C5 1.348(16) . ?
N3 C12 1.493(15) . ?
N3 C13 1.487(14) . ?
C3 C2 1.403(13) . ?
C7 C8 1.338(18) . ?
C8 N1 1.359(15) . ?
C9 N1 1.305(16) . ?
C9 C10 1.365(16) . ?
C14 N4 1.426(17) . ?
C2 C1 1.393(17) . ?
C11 N1 1.587(15) . ?
N4 C15 1.475(17) . ?

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
O20 Mo6 Mo7 41.19(14) . . ?
O19 Mo6 Mo7 78.52(16) . . ?
O19 Mo6 O20 71.2(2) . . ?
O18 Mo6 Mo7 35.28(16) . . ?
O18 Mo6 O20 73.1(2) . . ?
O18 Mo6 O19 71.2(2) . . ?
O21 Mo6 Mo7 118.7(2) . . ?
O21 Mo6 O20 77.5(2) . . ?
O21 Mo6 O19 82.3(3) . . ?
O21 Mo6 O18 145.3(2) . . ?
O1 Mo6 Mo7 135.7(3) . . ?
O1 Mo6 O20 160.3(3) . . ?
O1 Mo6 O19 89.1(3) . . ?
O1 Mo6 O18 100.4(3) . . ?
O1 Mo6 O21 101.1(4) . . ?
O2 Mo6 Mo7 86.0(3) . . ?
O2 Mo6 O20 94.7(3) . . ?
O2 Mo6 O19 164.1(3) . . ?
O2 Mo6 O18 98.1(3) . . ?
O2 Mo6 O21 102.3(3) . . ?
O2 Mo6 O1 104.7(4) . . ?
Mo3 Mo8 Mo5 92.31(3) . . ?
O20 Mo8 Mo3 86.30(14) . . ?
O20 Mo8 Mo5 85.83(14) . . ?
O19 Mo8 Mo3 125.9(2) . . ?
O19 Mo8 Mo5 35.95(19) . . ?
O19 Mo8 O20 77.7(2) . . ?
O19 Mo8 O17 79.4(3) . . ?
O23 Mo8 Mo3 35.90(16) . . ?
O23 Mo8 Mo5 125.82(16) . . ?
O23 Mo8 O20 78.2(2) . . ?
O23 Mo8 O19 150.8(3) . . ?
O23 Mo8 O17 79.0(2) . . ?
O14 Mo8 Mo3 91.1(3) . . ?
O14 Mo8 Mo5 90.2(2) . . ?
O14 Mo8 O20 175.2(3) . . ?
O14 Mo8 O19 100.7(3) . . ?
O14 Mo8 O23 102.0(3) . . ?
O14 Mo8 O17 99.3(3) . . ?
O14 Mo8 O22 104.1(3) . . ?
O17 Mo8 Mo3 46.59(16) . . ?
O17 Mo8 Mo5 46.87(16) . . ?
O17 Mo8 O20 76.0(2) . . ?
O22 Mo8 Mo3 132.5(2) . . ?
O22 Mo8 Mo5 131.4(2) . . ?
O22 Mo8 O20 80.6(2) . . ?
O22 Mo8 O19 95.5(3) . . ?
O22 Mo8 O23 96.6(3) . . ?
O22 Mo8 O17 156.5(2) . . ?
Mo6 Mo7 Mo2 92.52(3) . . ?
O25 Mo7 Mo6 131.6(2) . . ?
O25 Mo7 Mo2 132.1(2) . . ?
O25 Mo7 O20 156.3(3) . . ?
O25 Mo7 O18 95.6(3) . . ?
O25 Mo7 O24 95.9(3) . . ?
O25 Mo7 O17 80.2(3) . . ?
O20 Mo7 Mo6 47.00(15) . . ?
O20 Mo7 Mo2 46.71(16) . . ?
O20 Mo7 O17 76.1(2) . . ?
O18 Mo7 Mo6 35.91(16) . . ?
O18 Mo7 Mo2 125.83(17) . . ?
O18 Mo7 O20 79.2(2) . . ?
O18 Mo7 O17 78.0(2) . . ?
O24 Mo7 Mo6 126.34(19) . . ?
O24 Mo7 Mo2 36.25(18) . . ?
O24 Mo7 O20 79.4(2) . . ?
O24 Mo7 O18 150.4(3) . . ?
O24 Mo7 O17 77.3(2) . . ?
O13 Mo7 Mo6 90.3(3) . . ?
O13 Mo7 Mo2 89.9(3) . . ?
O13 Mo7 O25 105.1(3) . . ?
O13 Mo7 O20 98.7(3) . . ?
O13 Mo7 O18 102.0(3) . . ?
O13 Mo7 O24 101.1(3) . . ?
O13 Mo7 O17 174.7(3) . . ?
O17 Mo7 Mo6 86.70(15) . . ?
O17 Mo7 Mo2 85.83(13) . . ?
O23 Mo3 Mo8 34.58(17) . . ?
O23 Mo3 O24 72.0(2) . . ?
O23 Mo3 O17 72.7(2) . . ?
O8 Mo3 Mo8 85.6(2) . . ?
O8 Mo3 O23 96.6(3) . . ?
O8 Mo3 O24 164.0(3) . . ?
O8 Mo3 O15 103.0(3) . . ?
O8 Mo3 O17 94.9(3) . . ?
O24 Mo3 Mo8 78.67(16) . . ?
O24 Mo3 O17 71.3(2) . . ?
O15 Mo3 Mo8 118.64(19) . . ?
O15 Mo3 O23 145.3(2) . . ?
O15 Mo3 O24 82.2(2) . . ?
O15 Mo3 O17 77.3(2) . . ?
O7 Mo3 Mo8 135.5(3) . . ?
O7 Mo3 O23 100.9(3) . . ?
O7 Mo3 O8 104.5(3) . . ?
O7 Mo3 O24 88.9(3) . . ?
O7 Mo3 O15 101.4(4) . . ?
O7 Mo3 O17 160.2(3) . . ?
O17 Mo3 Mo8 41.33(14) . . ?
O20 Mo2 Mo7 41.01(14) . . ?
O26 Mo2 Mo7 118.23(19) . . ?
O26 Mo2 O20 77.2(2) . . ?
O26 Mo2 O23 83.5(2) . . ?
O26 Mo2 O24 145.8(3) . . ?
O23 Mo2 Mo7 78.53(13) . . ?
O23 Mo2 O20 71.35(19) . . ?
O5 Mo2 Mo7 84.8(2) . . ?
O5 Mo2 O20 93.5(3) . . ?
O5 Mo2 O26 101.3(3) . . ?
O5 Mo2 O23 162.9(3) . . ?
O5 Mo2 O24 96.8(3) . . ?
O24 Mo2 Mo7 35.13(17) . . ?
O24 Mo2 O20 72.9(2) . . ?
O24 Mo2 O23 71.6(2) . . ?
O6 Mo2 Mo7 135.9(3) . . ?
O6 Mo2 O20 161.3(3) . . ?
O6 Mo2 O26 102.2(3) . . ?
O6 Mo2 O23 90.0(3) . . ?
O6 Mo2 O5 104.8(4) . . ?
O6 Mo2 O24 100.8(3) . . ?
O26 Mo1 O20 74.4(2) . . ?
O26 Mo1 O21 145.0(2) . . ?
O26 Mo1 O22 77.6(2) . . ?
O21 Mo1 O20 74.4(2) . . ?
O21 Mo1 O22 77.0(3) . . ?
O4 Mo1 O20 162.7(3) . . ?
O4 Mo1 O26 102.0(3) . . ?
O4 Mo1 O21 102.9(4) . . ?
O4 Mo1 O3 105.1(4) . . ?
O4 Mo1 O22 92.8(3) . . ?
O3 Mo1 O20 92.2(3) . . ?
O3 Mo1 O26 98.0(3) . . ?
O3 Mo1 O21 98.8(3) . . ?
O3 Mo1 O22 162.1(3) . . ?
O22 Mo1 O20 69.9(2) . . ?
O19 Mo5 Mo8 35.11(18) . . ?
O19 Mo5 O18 71.6(2) . . ?
O19 Mo5 O17 73.2(2) . . ?
O18 Mo5 Mo8 78.74(13) . . ?
O18 Mo5 O17 71.95(19) . . ?
O12 Mo5 Mo8 136.2(2) . . ?
O12 Mo5 O19 101.2(3) . . ?
O12 Mo5 O18 90.1(3) . . ?
O12 Mo5 O16 101.8(3) . . ?
O12 Mo5 O11 105.6(4) . . ?
O12 Mo5 O17 162.1(3) . . ?
O16 Mo5 Mo8 118.5(2) . . ?
O16 Mo5 O19 146.1(3) . . ?
O16 Mo5 O18 83.8(2) . . ?
O16 Mo5 O17 77.4(2) . . ?
O11 Mo5 Mo8 84.0(2) . . ?
O11 Mo5 O19 96.5(3) . . ?
O11 Mo5 O18 162.2(3) . . ?
O11 Mo5 O16 100.8(3) . . ?
O11 Mo5 O17 92.1(3) . . ?
O17 Mo5 Mo8 41.20(14) . . ?
O25 Mo4 O17 70.2(2) . . ?
O10 Mo4 O25 162.3(3) . . ?
O10 Mo4 O15 98.4(3) . . ?
O10 Mo4 O16 98.2(4) . . ?
O10 Mo4 O9 105.2(4) . . ?
O10 Mo4 O17 92.2(3) . . ?
O15 Mo4 O25 77.7(2) . . ?
O15 Mo4 O17 74.6(2) . . ?
O16 Mo4 O25 77.3(2) . . ?
O16 Mo4 O15 145.7(2) . . ?
O16 Mo4 O17 75.0(2) . . ?
O9 Mo4 O25 92.5(3) . . ?
O9 Mo4 O15 102.3(4) . . ?
O9 Mo4 O16 102.0(3) . . ?
O9 Mo4 O17 162.7(3) . . ?
Mo7 O25 Mo4 117.7(3) . . ?
Mo6 O20 Mo8 97.6(2) . . ?
Mo6 O20 Mo1 85.64(18) . . ?
Mo8 O20 Mo1 92.1(2) . . ?
Mo7 O20 Mo6 91.8(2) . . ?
Mo7 O20 Mo8 104.1(2) . . ?
Mo7 O20 Mo2 92.3(2) . . ?
Mo7 O20 Mo1 163.8(3) . . ?
Mo2 O20 Mo6 163.4(3) . . ?
Mo2 O20 Mo8 96.9(2) . . ?
Mo2 O20 Mo1 85.96(18) . . ?
Mo8 O19 Mo6 110.9(3) . . ?
Mo8 O19 Mo5 108.9(3) . . ?
Mo5 O19 Mo6 103.3(3) . . ?
Mo6 O18 Mo5 104.5(3) . . ?
Mo7 O18 Mo6 108.8(3) . . ?
Mo7 O18 Mo5 110.8(2) . . ?
Mo2 O26 Mo1 117.0(3) . . ?
Mo6 O21 Mo1 116.3(4) . . ?
Mo8 O23 Mo3 109.5(3) . . ?
Mo8 O23 Mo2 110.9(2) . . ?
Mo3 O23 Mo2 103.3(3) . . ?
Mo7 O24 Mo3 111.3(3) . . ?
Mo7 O24 Mo2 108.6(3) . . ?
Mo2 O24 Mo3 103.3(3) . . ?
Mo3 O15 Mo4 116.1(4) . . ?
C5 C4 C3 117.7(11) . . ?
Mo5 O16 Mo4 116.7(3) . . ?
C7 C6 C3 122.3(9) . . ?
C10 C6 C3 122.6(8) . . ?
C10 C6 C7 115.1(11) . . ?
C1 N2 C5 119.0(12) . . ?
C13 N3 C12 114.4(9) . . ?
C4 C3 C6 120.7(9) . . ?
C2 C3 C4 117.5(11) . . ?
C2 C3 C6 121.7(8) . . ?
C8 C7 C6 122.6(12) . . ?
C7 C8 N1 118.5(11) . . ?
Mo8 O17 Mo7 103.8(2) . . ?
Mo8 O17 Mo3 92.1(2) . . ?
Mo8 O17 Mo5 91.9(2) . . ?
Mo8 O17 Mo4 164.2(3) . . ?
Mo7 O17 Mo4 92.0(2) . . ?
Mo3 O17 Mo7 97.8(2) . . ?
Mo3 O17 Mo5 163.7(2) . . ?
Mo3 O17 Mo4 86.1(2) . . ?
Mo5 O17 Mo7 96.60(19) . . ?
Mo5 O17 Mo4 85.74(17) . . ?
N1 C9 C10 119.9(12) . . ?
Mo8 O22 Mo1 117.4(3) . . ?
C1 C2 C3 119.5(12) . . ?
C14 N4 C15 113.1(12) . . ?
N2 C1 C2 123.0(12) . . ?
N2 C5 C4 123.2(14) . . ?
C8 N1 C11 119.7(10) . . ?
C9 N1 C8 121.6(11) . . ?
C9 N1 C11 118.7(10) . . ?
C6 C10 C9 122.4(11) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exter293
_database_code_depnum_ccdc_archive 'CCDC 2420128'
loop_
_audit_author_name
_audit_author_address
'Dr. Ritambhara Jangir'
;Sardar Vallabhbhai National Institute of Technology Surat
India
;
_audit_update_record             
;
2025-01-28 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 2(C8 H12 N), 2(C2 H8 N)'
_chemical_formula_sum            'C20 H40 Mo8 N4 O26'
_chemical_formula_weight         1520.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H66 Mo8 N6 O26'
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                   8.5745(4)
_cell_length_b                   11.6937(6)
_cell_length_c                   11.7420(6)
_cell_angle_alpha                73.478(4)
_cell_angle_beta                 69.293(4)
_cell_angle_gamma                70.276(4)
_cell_volume                     1018.30(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13356
_cell_measurement_temperature    298.4
_cell_measurement_theta_max      26.8850
_cell_measurement_theta_min      2.4010
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.966
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.4
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  90.00   0.50    4.00    --   16.22  30.00  30.00  200
  2  ω    -11.00  86.00   0.50    4.00    --   16.22  61.00  30.00  194
  3  ω     -8.00  86.00   0.50    4.00    --   16.22  45.00   0.00  188
  4  ω     -8.00  86.00   0.50    4.00    --   16.22  45.00-120.00  188
  5  ω     -7.00  89.00   0.50    4.00    --   16.22  32.00-128.00  192
  6  ω     10.00  71.00   0.50    4.00    --   16.22-125.00-180.00  122
  7  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00-120.00  118
  8  ω    -37.00  53.00   0.50    4.00    --   16.22 -94.00 -60.00  180
  9  ω    -38.00  58.00   0.50    4.00    --  -14.97  32.00-128.00  192
 10  ω    -39.00  55.00   0.50    4.00    --  -14.97  45.00 -60.00  188
 11  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00   0.00  118
 12  ω    -57.00  39.00   0.50    4.00    --   16.22 -32.00  72.00  192
 13  ω    -37.00  22.00   0.50    4.00    --  -14.97 -94.00 120.00  118
 14  ω    -54.00  41.00   0.50    4.00    --   16.22 -45.00  60.00  190
 15  ω    -57.00  41.00   0.50    4.00    --   16.22 -30.00 -60.00  196
 16  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00-180.00  118
 17  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00 -60.00  118
 18  ω    -42.00 -13.00   0.50    4.00    --   16.22 131.00 -36.03   58
 19  ω    -69.00 -10.00   0.50    4.00    --  -14.97 125.00   0.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0338004000
_diffrn_orient_matrix_UB_12      -0.0224262000
_diffrn_orient_matrix_UB_13      -0.0338720000
_diffrn_orient_matrix_UB_21      0.0675978000
_diffrn_orient_matrix_UB_22      0.0117552000
_diffrn_orient_matrix_UB_23      -0.0542072000
_diffrn_orient_matrix_UB_31      0.0519123000
_diffrn_orient_matrix_UB_32      -0.0605184000
_diffrn_orient_matrix_UB_33      0.0153850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3891
_reflns_number_total             4257
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.085
_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)+(0.0344P)²+1.4986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.83193(3) 0.43916(2) 0.50567(2) 0.02390(8) Uani 1 1 d . . . . .
Mo3 Mo 1.16735(4) 0.41638(2) 0.26958(2) 0.02775(8) Uani 1 1 d . . . . .
Mo1 Mo 0.76590(4) 0.73414(2) 0.44774(3) 0.03002(9) Uani 1 1 d . . . . .
Mo4 Mo 1.10563(4) 0.71672(3) 0.20747(3) 0.03150(9) Uani 1 1 d . . . . .
O3 O 1.0467(3) 0.32574(19) 0.4309(2) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.7128(3) 0.58773(19) 0.5766(2) 0.0269(4) Uani 1 1 d . . . . .
O2 O 1.2601(3) 0.5555(2) 0.1854(2) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.9368(3) 0.8082(2) 0.3310(2) 0.0371(5) Uani 1 1 d . . . . .
O5 O 0.9836(3) 0.56380(18) 0.3848(2) 0.0264(4) Uani 1 1 d . . . . .
O10 O 0.7607(3) 0.3370(2) 0.6402(2) 0.0318(5) Uani 1 1 d . . . . .
O11 O 0.7112(3) 0.4502(2) 0.4149(2) 0.0365(5) Uani 1 1 d . . . . .
O8 O 1.3424(3) 0.3006(2) 0.2220(2) 0.0427(6) Uani 1 1 d . . . . .
O9 O 1.0336(4) 0.4290(3) 0.1879(2) 0.0441(6) Uani 1 1 d . . . . .
O13 O 0.6522(3) 0.7316(2) 0.3576(2) 0.0444(6) Uani 1 1 d . . . . .
O6 O 1.2305(4) 0.8135(2) 0.1192(2) 0.0479(7) Uani 1 1 d . . . . .
O12 O 0.6395(3) 0.8523(2) 0.5266(2) 0.0420(6) Uani 1 1 d . . . . .
O7 O 0.9778(4) 0.7252(3) 0.1227(3) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.2873(4) 0.9110(2) 0.6591(3) 0.0329(6) Uani 1 1 d . . . . .
H1 H 0.389005 0.915748 0.612772 0.039 Uiso 1 1 calc R . . . .
N14 N 0.6068(5) 0.5245(3) 0.1944(3) 0.0498(8) Uani 1 1 d . . . . .
H14A H 0.640576 0.510815 0.261689 0.060 Uiso 1 1 calc R . . . .
H14B H 0.492825 0.535157 0.218893 0.060 Uiso 1 1 calc R . . . .
C3 C -0.0320(5) 0.8924(3) 0.8075(3) 0.0375(8) Uani 1 1 d . . . . .
C5 C 0.2411(4) 0.9266(3) 0.7773(3) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.1835(5) 0.8886(3) 0.6096(3) 0.0372(8) Uani 1 1 d . . . . .
C6 C 0.3660(5) 0.9580(3) 0.8168(4) 0.0425(8) Uani 1 1 d . . . . .
H6A H 0.481115 0.928141 0.765913 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.358461 0.919950 0.901875 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.339149 1.046095 0.808010 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.0804(5) 0.9154(3) 0.8530(3) 0.0353(7) Uani 1 1 d . . . . .
H4 H 0.047320 0.923398 0.935410 0.042 Uiso 1 1 calc R . . . .
C2 C 0.0235(5) 0.8792(3) 0.6839(4) 0.0411(8) Uani 1 1 d . . . . .
H2 H -0.050353 0.863765 0.651555 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2528(6) 0.8768(4) 0.4771(4) 0.0504(10) Uani 1 1 d . . . . .
H8A H 0.299841 0.945303 0.429182 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.161389 0.876714 0.448028 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.342012 0.800906 0.468496 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.6889(7) 0.4159(4) 0.1369(6) 0.0692(14) Uani 1 1 d . . . . .
H10A H 0.649958 0.428342 0.065988 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.658999 0.344929 0.195462 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.812115 0.402682 0.111321 0.104 Uiso 1 1 calc GR . . . .
C7 C -0.2089(5) 0.8851(4) 0.8880(4) 0.0547(11) Uani 1 1 d . . . . .
H7A H -0.207750 0.857261 0.972920 0.082 Uiso 1 1 calc GR . . . .
H7B H -0.244178 0.827944 0.863924 0.082 Uiso 1 1 calc GR . . . .
H7C H -0.288595 0.965392 0.878735 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.6454(7) 0.6387(4) 0.1133(5) 0.0642(12) Uani 1 1 d . . . . .
H9A H 0.607776 0.655139 0.040951 0.096 Uiso 1 1 calc GR . . . .
H9B H 0.767668 0.629421 0.088868 0.096 Uiso 1 1 calc GR . . . .
H9C H 0.585984 0.706321 0.156982 0.096 Uiso 1 1 calc GR . . . .


_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
Mo2 Mo3 3.2081(4) . ?
Mo2 Mo1 3.2096(4) . ?
Mo2 O3 1.948(2) . ?
Mo2 O4 1.944(2) . ?
Mo2 O5 2.352(2) 2_766 ?
Mo2 O5 2.151(2) . ?
Mo2 O10 1.741(2) . ?
Mo2 O11 1.684(2) . ?
Mo3 O3 1.998(2) . ?
Mo3 O4 2.356(2) 2_766 ?
Mo3 O2 1.913(2) . ?
Mo3 O5 2.296(2) . ?
Mo3 O8 1.692(2) . ?
Mo3 O9 1.685(3) . ?
Mo1 O3 2.323(2) 2_766 ?
Mo1 O4 1.998(2) . ?
Mo1 O1 1.880(2) . ?
Mo1 O5 2.313(2) . ?
Mo1 O13 1.685(3) . ?
Mo1 O12 1.717(2) . ?
Mo4 O2 1.930(2) . ?
Mo4 O1 1.922(2) . ?
Mo4 O5 2.496(2) . ?
Mo4 O10 2.287(2) 2_766 ?
Mo4 O6 1.693(3) . ?
Mo4 O7 1.686(3) . ?
N1 H1 0.8600 . ?
N1 C5 1.350(4) . ?
N1 C1 1.345(4) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C10 1.454(6) . ?
N14 C9 1.467(6) . ?
C3 C4 1.381(5) . ?
C3 C2 1.394(5) . ?
C3 C7 1.493(5) . ?
C5 C6 1.486(5) . ?
C5 C4 1.377(5) . ?
C1 C2 1.362(5) . ?
C1 C8 1.485(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
Mo3 Mo2 Mo1 90.374(10) . . ?
O3 Mo2 Mo3 36.13(6) . . ?
O3 Mo2 Mo1 124.00(6) . . ?
O3 Mo2 O5 77.78(8) . 2_766 ?
O3 Mo2 O5 77.94(9) . . ?
O4 Mo2 Mo3 124.32(6) . . ?
O4 Mo2 Mo1 36.07(6) . . ?
O4 Mo2 O3 149.71(9) . . ?
O4 Mo2 O5 77.85(8) . 2_766 ?
O4 Mo2 O5 78.68(9) . . ?
O5 Mo2 Mo3 45.65(5) . . ?
O5 Mo2 Mo3 86.17(5) 2_766 . ?
O5 Mo2 Mo1 46.08(6) . . ?
O5 Mo2 Mo1 85.53(5) 2_766 . ?
O5 Mo2 O5 75.25(9) . 2_766 ?
O10 Mo2 Mo3 134.22(8) . . ?
O10 Mo2 Mo1 131.72(7) . . ?
O10 Mo2 O3 98.09(10) . . ?
O10 Mo2 O4 95.66(10) . . ?
O10 Mo2 O5 81.16(9) . 2_766 ?
O10 Mo2 O5 156.39(10) . . ?
O11 Mo2 Mo3 89.23(9) . . ?
O11 Mo2 Mo1 90.88(9) . . ?
O11 Mo2 O3 100.54(11) . . ?
O11 Mo2 O4 101.87(11) . . ?
O11 Mo2 O5 174.14(10) . 2_766 ?
O11 Mo2 O5 98.93(10) . . ?
O11 Mo2 O10 104.68(12) . . ?
O3 Mo3 Mo2 35.08(6) . . ?
O3 Mo3 O4 71.23(8) . 2_766 ?
O3 Mo3 O5 73.58(8) . . ?
O4 Mo3 Mo2 78.97(5) 2_766 . ?
O2 Mo3 Mo2 120.44(7) . . ?
O2 Mo3 O3 146.93(9) . . ?
O2 Mo3 O4 83.58(8) . 2_766 ?
O2 Mo3 O5 78.38(9) . . ?
O5 Mo3 Mo2 42.07(5) . . ?
O5 Mo3 O4 71.49(8) . 2_766 ?
O8 Mo3 Mo2 135.14(9) . . ?
O8 Mo3 O3 100.07(11) . . ?
O8 Mo3 O4 87.51(10) . 2_766 ?
O8 Mo3 O2 99.87(11) . . ?
O8 Mo3 O5 159.00(11) . . ?
O9 Mo3 Mo2 86.52(9) . . ?
O9 Mo3 O3 98.13(11) . . ?
O9 Mo3 O4 165.28(11) . 2_766 ?
O9 Mo3 O2 101.96(11) . . ?
O9 Mo3 O5 96.06(11) . . ?
O9 Mo3 O8 104.72(13) . . ?
O3 Mo1 Mo2 78.96(5) 2_766 . ?
O4 Mo1 Mo2 34.94(6) . . ?
O4 Mo1 O3 71.97(8) . 2_766 ?
O4 Mo1 O5 73.80(8) . . ?
O1 Mo1 Mo2 120.24(7) . . ?
O1 Mo1 O3 83.43(10) . 2_766 ?
O1 Mo1 O4 147.21(9) . . ?
O1 Mo1 O5 78.18(9) . . ?
O5 Mo1 Mo2 42.06(5) . . ?
O5 Mo1 O3 71.79(7) . 2_766 ?
O13 Mo1 Mo2 84.22(9) . . ?
O13 Mo1 O3 162.58(10) . 2_766 ?
O13 Mo1 O4 96.61(11) . . ?
O13 Mo1 O1 101.41(12) . . ?
O13 Mo1 O5 92.66(11) . . ?
O13 Mo1 O12 104.91(13) . . ?
O12 Mo1 Mo2 135.65(9) . . ?
O12 Mo1 O3 90.41(11) . 2_766 ?
O12 Mo1 O4 100.79(11) . . ?
O12 Mo1 O1 100.71(11) . . ?
O12 Mo1 O5 162.20(11) . . ?
O2 Mo4 O5 73.13(8) . . ?
O2 Mo4 O10 76.24(9) . 2_766 ?
O1 Mo4 O2 142.78(9) . . ?
O1 Mo4 O5 72.89(8) . . ?
O1 Mo4 O10 77.67(10) . 2_766 ?
O10 Mo4 O5 68.65(7) 2_766 . ?
O6 Mo4 O2 102.98(12) . . ?
O6 Mo4 O1 103.82(12) . . ?
O6 Mo4 O5 160.25(11) . . ?
O6 Mo4 O10 91.60(11) . 2_766 ?
O7 Mo4 O2 98.45(12) . . ?
O7 Mo4 O1 99.04(13) . . ?
O7 Mo4 O5 94.76(11) . . ?
O7 Mo4 O10 163.37(12) . 2_766 ?
O7 Mo4 O6 104.98(14) . . ?
Mo2 O3 Mo3 108.79(10) . . ?
Mo2 O3 Mo1 110.01(9) . 2_766 ?
Mo3 O3 Mo1 104.95(9) . 2_766 ?
Mo2 O4 Mo3 109.39(9) . 2_766 ?
Mo2 O4 Mo1 109.00(10) . . ?
Mo1 O4 Mo3 103.74(9) . 2_766 ?
Mo3 O2 Mo4 116.75(12) . . ?
Mo1 O1 Mo4 117.78(12) . . ?
Mo2 O5 Mo2 104.75(9) . 2_766 ?
Mo2 O5 Mo3 92.29(7) . . ?
Mo2 O5 Mo1 91.87(8) . . ?
Mo2 O5 Mo4 91.53(7) 2_766 . ?
Mo2 O5 Mo4 163.70(10) . . ?
Mo3 O5 Mo2 98.35(8) . 2_766 ?
Mo3 O5 Mo1 162.12(11) . . ?
Mo3 O5 Mo4 86.02(7) . . ?
Mo1 O5 Mo2 97.39(8) . 2_766 ?
Mo1 O5 Mo4 85.13(7) . . ?
Mo2 O10 Mo4 118.61(11) . 2_766 ?
C5 N1 H1 118.1 . . ?
C1 N1 H1 118.1 . . ?
C1 N1 C5 123.8(3) . . ?
H14A N14 H14B 107.6 . . ?
C10 N14 H14A 108.7 . . ?
C10 N14 H14B 108.7 . . ?
C10 N14 C9 114.2(4) . . ?
C9 N14 H14A 108.7 . . ?
C9 N14 H14B 108.7 . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 C7 120.7(3) . . ?
C2 C3 C7 121.3(3) . . ?
N1 C5 C6 117.7(3) . . ?
N1 C5 C4 118.3(3) . . ?
C4 C5 C6 124.0(3) . . ?
N1 C1 C2 117.9(3) . . ?
N1 C1 C8 117.0(3) . . ?
C2 C1 C8 125.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N14 C10 H10A 109.5 . . ?
N14 C10 H10B 109.5 . . ?
N14 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N14 C9 H9A 109.5 . . ?
N14 C9 H9B 109.5 . . ?
N14 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.694
