# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aj95_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2189304'
loop_
_audit_author_name
_audit_author_address
'Monika Singh'
;Institute of Nano Science and Technology
India
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Mo4 O13), C6 H16 N, 3(H2 O), 2(C6 H15 N)'
_chemical_formula_sum            'C18 H52 Mo8 N3 O29'
_chemical_formula_weight         1542.14

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'
Cu Cu 0.3201 1.2651 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.202(4)
_cell_length_b                   11.834(2)
_cell_length_c                   21.348(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.24(3)
_cell_angle_gamma                90.00
_cell_volume                     4496.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64727
_cell_measurement_theta_max      28.4460
_cell_measurement_theta_min      2.6010

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2996
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65188
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.39
_reflns_number_total             11296
_reflns_number_gt                9490
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+15.7583P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11213
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2W(H2WA,H2WB), O29(H29A,H29B), O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 N3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C7(H7A,H7B), C15(H15A,H15B), C3(H3A,H3B), C17(H17A,H17B),
 C11(H11A,H11B), C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C),
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O16 O 0.68588(7) 0.95996(12) 0.70431(7) 0.0388(3) Uani 1 1 d . . . . .
O17 O 1.14594(7) 0.19296(11) 0.67980(7) 0.0359(3) Uani 1 1 d . . . . .
O18 O 0.58086(7) 0.98787(12) 0.36823(7) 0.0387(3) Uani 1 1 d . . . . .
O19 O 0.68342(8) 0.81710(12) 0.48160(8) 0.0426(3) Uani 1 1 d . . . . .
O20 O 0.38787(7) 0.82524(11) 0.52204(7) 0.0340(2) Uani 1 1 d . . . . .
O11 O 0.46863(6) 1.08361(9) 0.39295(5) 0.0255(2) Uani 1 1 d . . . . .
O12 O 0.53190(7) 0.78634(10) 0.39956(6) 0.0308(2) Uani 1 1 d . . . . .
O13 O 0.41356(6) 0.89655(9) 0.40812(5) 0.0250(2) Uani 1 1 d . . . . .
O14 O 0.93051(6) 0.05129(8) 0.46494(5) 0.02155(19) Uani 1 1 d . . . . .
O15 O 0.78401(7) 0.17870(11) 0.38131(7) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.56010(6) 0.95098(8) 0.49541(6) 0.02247(19) Uani 1 1 d . . . . .
O2 O 0.87396(7) 0.19531(11) 0.54517(8) 0.0379(3) Uani 1 1 d . . . . .
O3 O 1.06213(6) 0.16810(9) 0.52759(6) 0.0247(2) Uani 1 1 d . . . . .
O4 O 1.14889(6) -0.03964(10) 0.67632(6) 0.0300(2) Uani 1 1 d . . . . .
O5 O 0.97869(6) 0.15712(10) 0.38071(6) 0.0287(2) Uani 1 1 d . . . . .
O6 O 0.71702(7) 1.01549(13) 0.59749(7) 0.0401(3) Uani 1 1 d . . . . .
O7 O 1.20877(6) 0.09117(11) 0.60699(7) 0.0359(3) Uani 1 1 d . . . . .
O8 O 1.11789(7) 0.06473(10) 0.44219(7) 0.0337(3) Uani 1 1 d . . . . .
O9 O 0.64992(7) 0.80824(10) 0.59315(6) 0.0315(2) Uani 1 1 d . . . . .
O10 O 0.50789(7) 0.74642(9) 0.50991(6) 0.0289(2) Uani 1 1 d . . . . .
Mo1 Mo 1.03775(2) 0.06477(2) 0.44845(2) 0.02068(3) Uani 1 1 d . . . . .
Mo2 Mo 0.50323(2) 0.93799(2) 0.37074(2) 0.02516(4) Uani 1 1 d . . . . .
Mo3 Mo 1.13085(2) 0.09007(2) 0.61861(2) 0.02411(3) Uani 1 1 d . . . . .
Mo4 Mo 0.46135(2) 0.86985(2) 0.51101(2) 0.02147(3) Uani 1 1 d . . . . .
Mo5 Mo 0.95606(2) 0.20781(2) 0.54088(2) 0.02502(3) Uani 1 1 d . . . . .
Mo6 Mo 0.64815(2) 0.96421(2) 0.61371(2) 0.02573(4) Uani 1 1 d . . . . .
Mo7 Mo 0.86149(2) 0.18464(2) 0.36850(2) 0.02767(4) Uani 1 1 d . . . . .
Mo8 Mo 0.61186(2) 0.76523(2) 0.49459(2) 0.02925(4) Uani 1 1 d . . . . .
O21 O 0.99192(6) -0.07544(9) 0.39785(6) 0.0251(2) Uani 1 1 d . . . . .
O22 O 0.92326(6) 0.27659(9) 0.45060(6) 0.0300(2) Uani 1 1 d . . . . .
O23 O 1.00164(7) 0.31728(11) 0.59581(7) 0.0385(3) Uani 1 1 d . . . . .
O24 O 0.43783(8) 0.92295(12) 0.28418(7) 0.0406(3) Uani 1 1 d . . . . .
O25 O 0.62340(9) 0.62256(12) 0.49972(8) 0.0466(3) Uani 1 1 d . . . . .
O26 O 0.83870(8) 0.27517(12) 0.30031(8) 0.0470(3) Uani 1 1 d . . . . .
N3 N 0.70261(9) 0.95708(12) 0.84466(8) 0.0328(3) Uani 1 1 d . . . . .
H3 H 0.689783 0.966863 0.794604 0.039 Uiso 1 1 calc R U . . .
O2W O 0.73606(9) 0.04553(17) 0.47196(10) 0.0580(4) Uani 1 1 d G . . . .
H2WA H 0.753374 0.048731 0.516748 0.087 Uiso 1 1 d G U . . .
H2WB H 0.774134 0.055566 0.465642 0.087 Uiso 1 1 d G U . . .
O29 O 0.71447(10) 0.65101(15) 0.69597(9) 0.0697(6) Uani 1 1 d G . . . .
H29A H 0.706989 0.672973 0.655241 0.105 Uiso 1 1 d G U . . .
H29B H 0.747222 0.599028 0.707316 0.105 Uiso 1 1 d G U . . .
O1W O 0.02435(13) 0.43524(16) 0.42480(12) 0.0648(5) Uani 1 1 d G . . . .
H1WA H 0.045441 0.397787 0.405195 0.097 Uiso 1 1 d G U . . .
H1WB H -0.019469 0.448990 0.391303 0.097 Uiso 1 1 d G U . . .
N2 N 0.62572(12) 0.46386(16) 0.67527(12) 0.0560(5) Uani 1 1 d . . . . .
N1 N 0.04515(12) 0.39538(17) 0.30405(11) 0.0528(4) Uani 1 1 d . . . . .
C13 C 0.70566(14) 1.07351(17) 0.87386(12) 0.0484(5) Uani 1 1 d . . . . .
H13A H 0.656206 1.107489 0.848597 0.058 Uiso 1 1 calc R U . . .
H13B H 0.739955 1.119234 0.864617 0.058 Uiso 1 1 calc R U . . .
C7 C 0.63698(13) 0.44675(18) 0.74929(13) 0.0543(6) Uani 1 1 d . . . . .
H7A H 0.619021 0.513196 0.763234 0.065 Uiso 1 1 calc R U . . .
H7B H 0.690369 0.439791 0.781484 0.065 Uiso 1 1 calc R U . . .
C15 C 0.64011(13) 0.88766(18) 0.84523(13) 0.0486(5) Uani 1 1 d . . . . .
H15A H 0.595408 0.934079 0.828902 0.058 Uiso 1 1 calc R U . . .
H15B H 0.654744 0.864256 0.893581 0.058 Uiso 1 1 calc R U . . .
C16 C 0.62196(16) 0.7838(2) 0.79825(16) 0.0621(6) Uani 1 1 d . . . . .
H16A H 0.588860 0.804380 0.749812 0.093 Uiso 1 1 calc R U . . .
H16B H 0.597990 0.728239 0.813509 0.093 Uiso 1 1 calc R U . . .
H16C H 0.667539 0.752985 0.801726 0.093 Uiso 1 1 calc R U . . .
C3 C 0.08222(18) 0.4895(2) 0.28238(14) 0.0645(7) Uani 1 1 d . . . . .
H3A H 0.125139 0.458601 0.279429 0.077 Uiso 1 1 calc R U . . .
H3B H 0.046733 0.516799 0.235508 0.077 Uiso 1 1 calc R U . . .
C17 C 0.77567(14) 0.8944(2) 0.87891(18) 0.0670(7) Uani 1 1 d . . . . .
H17A H 0.769186 0.821449 0.856014 0.080 Uiso 1 1 calc R U . . .
H17B H 0.789943 0.881222 0.928542 0.080 Uiso 1 1 calc R U . . .
C11 C 0.54787(16) 0.4884(3) 0.62182(13) 0.0729(8) Uani 1 1 d . . . . .
H11A H 0.516905 0.422768 0.616500 0.088 Uiso 1 1 calc R U . . .
H11B H 0.546338 0.502392 0.576376 0.088 Uiso 1 1 calc R U . . .
C8 C 0.59725(19) 0.3436(2) 0.75751(16) 0.0732(8) Uani 1 1 d . . . . .
H8A H 0.546261 0.342434 0.720031 0.110 Uiso 1 1 calc R U . . .
H8B H 0.597671 0.346554 0.802636 0.110 Uiso 1 1 calc R U . . .
H8C H 0.622670 0.276544 0.755075 0.110 Uiso 1 1 calc R U . . .
C14 C 0.7305(2) 1.0766(3) 0.95295(16) 0.0823(10) Uani 1 1 d . . . . .
H14A H 0.687567 1.087724 0.960165 0.123 Uiso 1 1 calc R U . . .
H14B H 0.765380 1.137591 0.974507 0.123 Uiso 1 1 calc R U . . .
H14C H 0.754441 1.006408 0.974221 0.123 Uiso 1 1 calc R U . . .
C4 C 0.1072(2) 0.5847(3) 0.3323(2) 0.0832(9) Uani 1 1 d . . . . .
H4A H 0.114106 0.650107 0.309482 0.125 Uiso 1 1 calc R U . . .
H4B H 0.153851 0.565717 0.373172 0.125 Uiso 1 1 calc R U . . .
H4C H 0.069947 0.600434 0.346972 0.125 Uiso 1 1 calc R U . . .
C1 C 0.0919(2) 0.2885(3) 0.3231(2) 0.0849(10) Uani 1 1 d . . . . .
H1A H 0.063384 0.227993 0.329663 0.102 Uiso 1 1 calc R U . . .
H1B H 0.100121 0.267969 0.283310 0.102 Uiso 1 1 calc R U . . .
C5 C -0.03398(18) 0.3722(3) 0.24616(15) 0.0798(9) Uani 1 1 d . . . . .
H5A H -0.032272 0.351787 0.202949 0.096 Uiso 1 1 calc R U . . .
H5B H -0.053937 0.308130 0.260122 0.096 Uiso 1 1 calc R U . . .
C12 C 0.51494(17) 0.5908(3) 0.6414(2) 0.0832(10) Uani 1 1 d . . . . .
H12A H 0.461074 0.587540 0.615757 0.125 Uiso 1 1 calc R U . . .
H12B H 0.531932 0.659018 0.629235 0.125 Uiso 1 1 calc R U . . .
H12C H 0.531185 0.590018 0.691584 0.125 Uiso 1 1 calc R U . . .
C9 C 0.6589(3) 0.3626(3) 0.6543(3) 0.1157(16) Uani 1 1 d . . . . .
H9A H 0.700046 0.332093 0.697233 0.139 Uiso 1 1 calc R U . . .
H9B H 0.620570 0.304443 0.634553 0.139 Uiso 1 1 calc R U . . .
C18 C 0.83804(16) 0.9582(3) 0.8741(2) 0.0886(11) Uani 1 1 d . . . . .
H18A H 0.817040 1.020133 0.841512 0.133 Uiso 1 1 calc R U . . .
H18B H 0.863841 0.908270 0.857461 0.133 Uiso 1 1 calc R U . . .
H18C H 0.872796 0.986628 0.920208 0.133 Uiso 1 1 calc R U . . .
C2 C 0.1633(2) 0.2964(4) 0.3856(3) 0.1195(18) Uani 1 1 d . . . . .
H2A H 0.195884 0.344553 0.376325 0.179 Uiso 1 1 calc R U . . .
H2B H 0.185163 0.222470 0.398593 0.179 Uiso 1 1 calc R U . . .
H2C H 0.156646 0.327415 0.423811 0.179 Uiso 1 1 calc R U . . .
C6 C -0.0852(2) 0.4686(4) 0.2310(2) 0.1148(17) Uani 1 1 d . . . . .
H6A H -0.134471 0.448051 0.194623 0.172 Uiso 1 1 calc R U . . .
H6B H -0.067102 0.531591 0.215116 0.172 Uiso 1 1 calc R U . . .
H6C H -0.087539 0.489254 0.273430 0.172 Uiso 1 1 calc R U . . .
C10 C 0.6850(3) 0.3838(4) 0.6060(3) 0.132(2) Uani 1 1 d . . . . .
H10A H 0.643654 0.382840 0.558650 0.197 Uiso 1 1 calc R U . . .
H10B H 0.720713 0.326720 0.610407 0.197 Uiso 1 1 calc R U . . .
H10C H 0.708802 0.456598 0.615587 0.197 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
O16 Mo6 1.7114(13) . ?
O17 Mo3 1.7044(13) . ?
O18 Mo2 1.7000(13) . ?
O19 Mo8 1.7098(14) . ?
O20 Mo4 1.6937(12) . ?
O11 Mo2 1.9991(11) . ?
O11 Mo4 1.9399(13) 3_676 ?
O11 Mo6 2.3641(12) 3_676 ?
O12 Mo2 1.8967(12) . ?
O12 Mo8 1.9201(14) . ?
O13 Mo2 2.3510(12) . ?
O13 Mo4 1.9622(12) . ?
O13 Mo6 1.9841(11) 3_676 ?
O14 Mo1 2.1435(11) 3_756 ?
O14 Mo1 2.3589(11) . ?
O14 Mo3 2.3289(11) 3_756 ?
O14 Mo5 2.3524(11) . ?
O14 Mo7 2.4406(12) . ?
O15 Mo7 1.7131(13) . ?
O1 Mo2 2.3524(13) . ?
O1 Mo4 2.1555(10) 3_676 ?
O1 Mo4 2.3751(11) . ?
O1 Mo6 2.3055(14) . ?
O1 Mo8 2.4377(11) . ?
O2 Mo5 1.7102(12) . ?
O3 Mo1 1.9505(11) . ?
O3 Mo3 2.0008(13) . ?
O3 Mo5 2.3386(11) . ?
O4 Mo3 1.8925(12) . ?
O4 Mo7 1.9272(12) 3_756 ?
O5 Mo1 1.7538(12) . ?
O5 Mo7 2.2794(12) . ?
O6 Mo6 1.6969(13) . ?
O7 Mo3 1.7056(12) . ?
O8 Mo1 1.6864(12) . ?
O9 Mo6 1.9015(12) . ?
O9 Mo8 1.9355(13) . ?
O10 Mo4 1.7433(11) . ?
O10 Mo8 2.2842(12) . ?
Mo1 Mo3 3.2183(12) . ?
Mo1 O21 1.9573(11) . ?
Mo2 Mo4 3.2166(5) 3_676 ?
Mo2 O24 1.6975(15) . ?
Mo3 O21 2.3409(12) 3_756 ?
Mo4 Mo6 3.2040(9) 3_676 ?
Mo5 O21 1.9919(12) 3_756 ?
Mo5 O22 1.8994(13) . ?
Mo5 O23 1.6969(13) . ?
Mo7 O22 1.9347(13) . ?
Mo7 O26 1.6867(14) . ?
Mo8 O25 1.7008(14) . ?
N3 H3 0.9800 . ?
N3 C13 1.501(2) . ?
N3 C15 1.511(2) . ?
N3 C17 1.497(3) . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8498 . ?
O29 H29A 0.8497 . ?
O29 H29B 0.8504 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8500 . ?
N2 C7 1.500(3) . ?
N2 C11 1.470(4) . ?
N2 C9 1.539(4) . ?
N1 C3 1.530(3) . ?
N1 C1 1.514(4) . ?
N1 C5 1.513(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.517(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.516(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.518(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.466(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.533(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.431(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.470(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.386(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
Mo2 O11 Mo6 103.32(5) . 3_676 ?
Mo4 O11 Mo2 109.48(5) 3_676 . ?
Mo4 O11 Mo6 109.84(5) 3_676 3_676 ?
Mo2 O12 Mo8 116.17(6) . . ?
Mo4 O13 Mo2 111.32(5) . . ?
Mo4 O13 Mo6 108.56(5) . 3_676 ?
Mo6 O13 Mo2 104.27(5) 3_676 . ?
Mo1 O14 Mo1 104.54(5) 3_756 . ?
Mo1 O14 Mo3 91.95(4) 3_756 3_756 ?
Mo1 O14 Mo5 91.80(4) 3_756 . ?
Mo1 O14 Mo7 163.80(5) 3_756 . ?
Mo1 O14 Mo7 91.65(4) . . ?
Mo3 O14 Mo1 97.35(4) 3_756 . ?
Mo3 O14 Mo5 163.15(5) 3_756 . ?
Mo3 O14 Mo7 86.21(4) 3_756 . ?
Mo5 O14 Mo1 97.59(4) . . ?
Mo5 O14 Mo7 85.62(4) . . ?
Mo2 O1 Mo4 98.01(5) . . ?
Mo2 O1 Mo8 85.10(4) . . ?
Mo4 O1 Mo2 90.94(4) 3_676 . ?
Mo4 O1 Mo4 104.46(4) 3_676 . ?
Mo4 O1 Mo6 91.75(4) 3_676 . ?
Mo4 O1 Mo8 91.61(4) . . ?
Mo4 O1 Mo8 163.85(5) 3_676 . ?
Mo6 O1 Mo2 162.64(5) . . ?
Mo6 O1 Mo4 97.92(5) . . ?
Mo6 O1 Mo8 87.59(4) . . ?
Mo1 O3 Mo3 109.07(5) . . ?
Mo1 O3 Mo5 111.14(5) . . ?
Mo3 O3 Mo5 103.26(5) . . ?
Mo3 O4 Mo7 117.18(6) . 3_756 ?
Mo1 O5 Mo7 116.61(6) . . ?
Mo6 O9 Mo8 117.71(6) . . ?
Mo4 O10 Mo8 117.30(6) . . ?
O14 Mo1 O14 75.46(5) 3_756 . ?
O14 Mo1 Mo3 46.32(3) 3_756 . ?
O14 Mo1 Mo3 85.72(4) . . ?
O3 Mo1 O14 78.74(5) . 3_756 ?
O3 Mo1 O14 77.67(4) . . ?
O3 Mo1 Mo3 35.98(3) . . ?
O3 Mo1 O21 150.35(4) . . ?
O5 Mo1 O14 156.87(5) . 3_756 ?
O5 Mo1 O14 81.41(5) . . ?
O5 Mo1 O3 96.78(6) . . ?
O5 Mo1 Mo3 132.76(4) . . ?
O5 Mo1 O21 96.53(6) . . ?
O8 Mo1 O14 99.30(6) . 3_756 ?
O8 Mo1 O14 174.71(5) . . ?
O8 Mo1 O3 102.14(6) . . ?
O8 Mo1 O5 103.83(6) . . ?
O8 Mo1 Mo3 91.10(5) . . ?
O8 Mo1 O21 100.21(6) . . ?
O21 Mo1 O14 78.29(4) . . ?
O21 Mo1 O14 78.64(5) . 3_756 ?
O21 Mo1 Mo3 124.96(3) . . ?
O18 Mo2 O11 98.02(6) . . ?
O18 Mo2 O12 101.19(6) . . ?
O18 Mo2 O13 162.47(5) . . ?
O18 Mo2 O1 92.81(6) . . ?
O18 Mo2 Mo4 85.02(5) . 3_676 ?
O11 Mo2 O13 71.77(4) . . ?
O11 Mo2 O1 73.36(4) . . ?
O11 Mo2 Mo4 34.65(3) . 3_676 ?
O12 Mo2 O11 145.69(5) . . ?
O12 Mo2 O13 81.87(5) . . ?
O12 Mo2 O1 77.53(4) . . ?
O12 Mo2 Mo4 119.60(4) . 3_676 ?
O13 Mo2 O1 70.84(4) . . ?
O13 Mo2 Mo4 78.58(3) . 3_676 ?
O1 Mo2 Mo4 42.07(3) . 3_676 ?
O24 Mo2 O18 104.87(7) . . ?
O24 Mo2 O11 99.74(6) . . ?
O24 Mo2 O12 102.40(6) . . ?
O24 Mo2 O13 91.13(6) . . ?
O24 Mo2 O1 161.87(6) . . ?
O24 Mo2 Mo4 134.27(5) . 3_676 ?
O17 Mo3 O14 159.63(5) . 3_756 ?
O17 Mo3 O3 101.83(6) . . ?
O17 Mo3 O4 99.85(6) . . ?
O17 Mo3 O7 105.27(7) . . ?
O17 Mo3 Mo1 136.77(4) . . ?
O17 Mo3 O21 87.73(5) . 3_756 ?
O14 Mo3 Mo1 41.73(3) 3_756 . ?
O14 Mo3 O21 71.93(4) 3_756 3_756 ?
O3 Mo3 O14 73.41(5) . 3_756 ?
O3 Mo3 Mo1 34.95(3) . . ?
O3 Mo3 O21 71.90(5) . 3_756 ?
O4 Mo3 O14 77.57(5) . 3_756 ?
O4 Mo3 O3 146.93(5) . . ?
O4 Mo3 Mo1 119.28(4) . . ?
O4 Mo3 O21 84.37(5) . 3_756 ?
O7 Mo3 O14 95.02(5) . 3_756 ?
O7 Mo3 O3 96.85(6) . . ?
O7 Mo3 O4 101.19(6) . . ?
O7 Mo3 Mo1 85.59(5) . . ?
O7 Mo3 O21 164.56(5) . 3_756 ?
O21 Mo3 Mo1 79.16(4) 3_756 . ?
O20 Mo4 O11 100.98(6) . 3_676 ?
O20 Mo4 O13 101.91(6) . . ?
O20 Mo4 O1 174.31(5) . . ?
O20 Mo4 O1 98.77(5) . 3_676 ?
O20 Mo4 O10 104.75(6) . . ?
O20 Mo4 Mo2 89.74(5) . 3_676 ?
O20 Mo4 Mo6 90.03(5) . 3_676 ?
O11 Mo4 O13 149.76(5) 3_676 . ?
O11 Mo4 O1 78.03(5) 3_676 . ?
O11 Mo4 O1 79.17(4) 3_676 3_676 ?
O11 Mo4 Mo2 35.87(3) 3_676 3_676 ?
O11 Mo4 Mo6 125.15(4) 3_676 3_676 ?
O13 Mo4 O1 77.23(5) . . ?
O13 Mo4 O1 78.04(4) . 3_676 ?
O13 Mo4 Mo2 125.00(3) . 3_676 ?
O13 Mo4 Mo6 35.95(3) . 3_676 ?
O1 Mo4 O1 75.54(4) 3_676 . ?
O1 Mo4 Mo2 86.25(3) . 3_676 ?
O1 Mo4 Mo2 46.99(3) 3_676 3_676 ?
O1 Mo4 Mo6 86.05(3) . 3_676 ?
O1 Mo4 Mo6 45.99(3) 3_676 3_676 ?
O10 Mo4 O11 97.12(5) . 3_676 ?
O10 Mo4 O13 95.89(5) . . ?
O10 Mo4 O1 156.46(5) . 3_676 ?
O10 Mo4 O1 80.95(5) . . ?
O10 Mo4 Mo2 132.99(4) . 3_676 ?
O10 Mo4 Mo6 131.84(4) . 3_676 ?
Mo6 Mo4 Mo2 91.64(2) 3_676 3_676 ?
O2 Mo5 O14 93.83(6) . . ?
O2 Mo5 O3 163.07(5) . . ?
O2 Mo5 O21 96.92(6) . 3_756 ?
O2 Mo5 O22 102.11(7) . . ?
O3 Mo5 O14 70.91(4) . . ?
O21 Mo5 O14 73.08(5) 3_756 . ?
O21 Mo5 O3 72.10(4) 3_756 . ?
O22 Mo5 O14 77.33(5) . . ?
O22 Mo5 O3 82.11(5) . . ?
O22 Mo5 O21 145.65(5) . 3_756 ?
O23 Mo5 O14 161.40(5) . . ?
O23 Mo5 O2 104.59(7) . . ?
O23 Mo5 O3 90.49(5) . . ?
O23 Mo5 O21 101.62(6) . 3_756 ?
O23 Mo5 O22 100.88(6) . . ?
O16 Mo6 O11 87.66(6) . 3_676 ?
O16 Mo6 O13 100.61(6) . 3_676 ?
O16 Mo6 O1 159.41(5) . . ?
O16 Mo6 O9 100.68(6) . . ?
O16 Mo6 Mo4 136.08(5) . 3_676 ?
O11 Mo6 Mo4 79.62(3) 3_676 3_676 ?
O13 Mo6 O11 71.72(4) 3_676 3_676 ?
O13 Mo6 O1 74.08(4) 3_676 . ?
O13 Mo6 Mo4 35.49(3) 3_676 3_676 ?
O1 Mo6 O11 71.76(4) . 3_676 ?
O1 Mo6 Mo4 42.26(3) . 3_676 ?
O6 Mo6 O16 105.75(7) . . ?
O6 Mo6 O11 164.69(5) . 3_676 ?
O6 Mo6 O13 98.04(6) . 3_676 ?
O6 Mo6 O1 94.75(6) . . ?
O6 Mo6 O9 101.15(6) . . ?
O6 Mo6 Mo4 85.50(5) . 3_676 ?
O9 Mo6 O11 83.16(5) . 3_676 ?
O9 Mo6 O13 146.12(5) . 3_676 ?
O9 Mo6 O1 76.72(4) . . ?
O9 Mo6 Mo4 118.95(4) . 3_676 ?
O15 Mo7 O14 92.25(5) . . ?
O15 Mo7 O4 98.61(6) . 3_756 ?
O15 Mo7 O5 162.54(5) . . ?
O15 Mo7 O22 97.17(6) . . ?
O4 Mo7 O14 74.19(5) 3_756 . ?
O4 Mo7 O5 78.04(5) 3_756 . ?
O4 Mo7 O22 145.34(5) 3_756 . ?
O5 Mo7 O14 70.32(4) . . ?
O22 Mo7 O14 74.54(5) . . ?
O22 Mo7 O5 77.70(5) . . ?
O26 Mo7 O14 162.27(6) . . ?
O26 Mo7 O15 105.48(7) . . ?
O26 Mo7 O4 102.47(7) . 3_756 ?
O26 Mo7 O5 91.95(6) . . ?
O26 Mo7 O22 102.73(7) . . ?
O19 Mo8 O12 97.76(7) . . ?
O19 Mo8 O1 94.35(5) . . ?
O19 Mo8 O9 98.66(7) . . ?
O19 Mo8 O10 164.48(6) . . ?
O12 Mo8 O1 74.99(4) . . ?
O12 Mo8 O9 144.82(5) . . ?
O12 Mo8 O10 78.06(5) . . ?
O9 Mo8 O1 72.92(5) . . ?
O9 Mo8 O10 77.83(5) . . ?
O10 Mo8 O1 70.14(4) . . ?
O25 Mo8 O19 105.43(7) . . ?
O25 Mo8 O12 102.61(6) . . ?
O25 Mo8 O1 160.20(6) . . ?
O25 Mo8 O9 102.66(6) . . ?
O25 Mo8 O10 90.08(6) . . ?
Mo1 O21 Mo3 109.66(5) . 3_756 ?
Mo1 O21 Mo5 109.85(6) . 3_756 ?
Mo5 O21 Mo3 103.46(5) 3_756 3_756 ?
Mo5 O22 Mo7 116.36(6) . . ?
C13 N3 H3 106.4 . . ?
C13 N3 C15 111.46(16) . . ?
C15 N3 H3 106.4 . . ?
C17 N3 H3 106.4 . . ?
C17 N3 C13 114.49(17) . . ?
C17 N3 C15 111.17(17) . . ?
H2WA O2W H2WB 104.5 . . ?
H29A O29 H29B 104.5 . . ?
H1WA O1W H1WB 104.5 . . ?
C7 N2 C9 109.3(3) . . ?
C11 N2 C7 114.7(2) . . ?
C11 N2 C9 112.4(3) . . ?
C1 N1 C3 110.9(2) . . ?
C5 N1 C3 111.3(2) . . ?
C5 N1 C1 110.6(3) . . ?
N3 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
N3 C13 C14 114.26(19) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
N2 C7 C8 113.96(19) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.13(17) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 N1 112.8(2) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
N3 C17 C18 112.3(2) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.8(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 N1 114.9(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 N1 113.7(3) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C9 H9A 108.2 . . ?
N2 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N2 116.5(4) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14 Mo5 O22 Mo7 22.63(6) . . . . ?
O2 Mo5 O22 Mo7 -68.61(8) . . . . ?
O3 Mo5 O22 Mo7 94.74(6) . . . . ?
Mo7 O4 Mo3 O17 179.67(7) 3_756 . . . ?
Mo7 O4 Mo3 O14 20.27(6) 3_756 . . 3_756 ?
Mo7 O4 Mo3 O3 49.30(12) 3_756 . . . ?
Mo7 O4 Mo3 O7 -72.46(8) 3_756 . . . ?
Mo7 O4 Mo3 Mo1 18.75(8) 3_756 . . . ?
Mo7 O4 Mo3 O21 92.96(7) 3_756 . . 3_756 ?
Mo7 O5 Mo1 O14 0.76(5) . . . . ?
Mo7 O5 Mo1 O14 1.51(16) . . . 3_756 ?
Mo7 O5 Mo1 O3 -75.63(6) . . . . ?
Mo7 O5 Mo1 O8 -179.95(6) . . . . ?
Mo7 O5 Mo1 Mo3 -75.20(7) . . . . ?
Mo7 O5 Mo1 O21 77.82(6) . . . . ?
Mo8 O12 Mo2 O18 67.67(8) . . . . ?
Mo8 O12 Mo2 O11 -55.16(12) . . . . ?
Mo8 O12 Mo2 O13 -94.82(7) . . . . ?
Mo8 O12 Mo2 O1 -22.75(6) . . . . ?
Mo8 O12 Mo2 Mo4 -22.94(8) . . . 3_676 ?
Mo8 O12 Mo2 O24 175.81(7) . . . . ?
Mo8 O10 Mo4 O20 179.29(6) . . . . ?
Mo8 O10 Mo4 O11 -77.34(7) . . . 3_676 ?
Mo8 O10 Mo4 O13 75.30(7) . . . . ?
Mo8 O10 Mo4 O1 -0.73(5) . . . . ?
Mo8 O10 Mo4 O1 1.85(16) . . . 3_676 ?
Mo8 O10 Mo4 Mo2 -76.89(7) . . . 3_676 ?
Mo8 O10 Mo4 Mo6 75.61(7) . . . 3_676 ?
O21 Mo5 O22 Mo7 53.56(11) 3_756 . . . ?
O23 Mo5 O22 Mo7 -176.29(6) . . . . ?
C13 N3 C15 C16 164.2(2) . . . . ?
C13 N3 C17 C18 -57.0(3) . . . . ?
C7 N2 C11 C12 55.5(3) . . . . ?
C7 N2 C9 C10 -151.1(4) . . . . ?
C15 N3 C13 C14 68.7(3) . . . . ?
C15 N3 C17 C18 175.6(2) . . . . ?
C3 N1 C1 C2 66.6(3) . . . . ?
C3 N1 C5 C6 -63.3(3) . . . . ?
C17 N3 C13 C14 -58.5(3) . . . . ?
C17 N3 C15 C16 -66.8(3) . . . . ?
C11 N2 C7 C8 65.0(3) . . . . ?
C11 N2 C9 C10 80.3(5) . . . . ?
C1 N1 C3 C4 -114.1(3) . . . . ?
C1 N1 C5 C6 172.9(3) . . . . ?
C5 N1 C3 C4 122.3(3) . . . . ?
C5 N1 C1 C2 -169.4(3) . . . . ?
C9 N2 C7 C8 -62.3(3) . . . . ?
C9 N2 C11 C12 -178.7(3) . . . . ?


_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.186
