# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_m
_database_code_depnum_ccdc_archive 'CCDC 1566450'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Mo12 N3 O42 P'
_chemical_formula_weight         2134.64

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.6341(2)
_cell_length_b                   20.1216(4)
_cell_length_c                   15.7028(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.479(2)
_cell_angle_gamma                90.00
_cell_volume                     4622.33(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25121
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      29.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4024
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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 APEX CCD area-detector'
_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            25121
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         29.35
_reflns_number_total             10921
_reflns_number_gt                9533
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10921
_refine_ls_number_parameters     701
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.42197(2) 0.703458(17) -0.78627(2) 0.00810(8) Uani 1 1 d . . .
P1 P 0.64224(6) 0.76251(5) -0.72284(6) 0.0064(2) Uani 1 1 d . . .
O1 O 0.72814(17) 0.74436(13) -0.67072(17) 0.0088(6) Uani 1 1 d . . .
Mo2 Mo 0.75958(2) 0.876907(18) -0.85473(2) 0.00932(8) Uani 1 1 d . . .
O2 O 0.60772(19) 0.51836(14) -0.82780(19) 0.0148(6) Uani 1 1 d . . .
Mo3 Mo 0.46398(2) 0.881350(17) -0.74049(2) 0.00788(8) Uani 1 1 d . . .
O3 O 0.51153(18) 0.86742(14) -0.84485(17) 0.0109(6) Uani 1 1 d . . .
Mo4 Mo 0.73806(2) 0.721513(17) -0.51938(2) 0.00804(8) Uani 1 1 d . . .
O4 O 0.63152(18) 0.65948(14) -0.55293(17) 0.0107(6) Uani 1 1 d . . .
Mo5 Mo 0.82453(2) 0.647779(18) -0.69746(2) 0.00917(8) Uani 1 1 d . . .
O5 O 0.96475(18) 0.85103(14) -0.62807(18) 0.0139(6) Uani 1 1 d . . .
Mo6 Mo 0.52032(2) 0.645639(17) -0.60144(2) 0.00825(8) Uani 1 1 d . . .
O6 O 0.49246(18) 0.73851(14) -0.56719(17) 0.0104(6) Uani 1 1 d . . .
Mo7 Mo 0.60280(2) 0.597097(17) -0.79429(2) 0.00892(8) Uani 1 1 d . . .
O7 O 0.80274(19) 0.67252(15) -0.99076(18) 0.0145(6) Uani 1 1 d . . .
Mo8 Mo 0.56171(2) 0.804901(18) -0.93213(2) 0.00871(8) Uani 1 1 d . . .
O8 O 0.64717(18) 0.74828(14) -0.97519(17) 0.0125(6) Uani 1 1 d . . .
Mo9 Mo 0.52659(2) 0.823514(17) -0.54333(2) 0.00779(8) Uani 1 1 d . . .
O9 O 0.90417(19) 0.58842(15) -0.70457(18) 0.0147(6) Uani 1 1 d . . .
Mo10 Mo 0.86645(2) 0.812197(18) -0.65435(2) 0.00915(8) Uani 1 1 d . . .
O10 O 0.31733(18) 0.69069(14) -0.82906(18) 0.0122(6) Uani 1 1 d . . .
Mo11 Mo 0.75540(2) 0.712915(18) -0.90969(2) 0.00944(8) Uani 1 1 d . . .
O11 O 0.48765(18) 0.74347(14) -0.88465(17) 0.0114(6) Uani 1 1 d . . .
Mo12 Mo 0.66919(2) 0.928410(17) -0.64740(2) 0.00870(8) Uani 1 1 d . . .
O12 O 0.90430(18) 0.72721(14) -0.67805(18) 0.0118(6) Uani 1 1 d . . .
O13 O 0.36861(18) 0.92608(14) -0.75998(18) 0.0134(6) Uani 1 1 d . . .
O14 O 0.41703(17) 0.78979(14) -0.74792(17) 0.0093(6) Uani 1 1 d . . .
O15 O 0.50328(18) 0.83223(14) -1.01832(18) 0.0132(6) Uani 1 1 d . . .
O16 O 0.60427(18) 0.90411(13) -0.55256(18) 0.0099(6) Uani 1 1 d . . .
O17 O 0.66836(17) 0.78062(13) -0.81419(16) 0.0086(6) Uani 1 1 d . . .
O18 O 0.64799(18) 0.78313(13) -0.50899(17) 0.0100(6) Uani 1 1 d . . .
O19 O 0.48544(18) 0.83697(14) -0.44573(17) 0.0126(6) Uani 1 1 d . . .
O20 O 0.82755(19) 0.93537(15) -0.89625(18) 0.0144(6) Uani 1 1 d . . .
O21 O 0.69878(18) 1.00703(14) -0.62377(18) 0.0142(6) Uani 1 1 d . . .
O22 O 0.46365(19) 0.60210(14) -0.52773(18) 0.0141(6) Uani 1 1 d . . .
O23 O 0.80577(18) 0.79574(14) -0.91595(17) 0.0112(6) Uani 1 1 d . . .
O24 O 0.75719(19) 0.69270(14) -0.42010(18) 0.0134(6) Uani 1 1 d . . .
O25 O 0.66204(18) 0.87426(14) -0.92975(17) 0.0110(6) Uani 1 1 d . . .
O26 O 0.71920(18) 0.60463(14) -0.72585(17) 0.0114(6) Uani 1 1 d . . .
O27 O 0.55217(18) 0.57985(14) -0.67804(17) 0.0108(6) Uani 1 1 d . . .
O28 O 0.66200(18) 0.64437(14) -0.87412(17) 0.0116(6) Uani 1 1 d . . .
O29 O 0.48469(18) 0.62204(14) -0.82621(17) 0.0109(6) Uani 1 1 d . . .
O30 O 0.41311(17) 0.66358(14) -0.68145(17) 0.0102(6) Uani 1 1 d . . .
O31 O 0.84263(18) 0.83835(14) -0.76331(17) 0.0105(6) Uani 1 1 d . . .
O32 O 0.59575(17) 0.82230(13) -0.68177(16) 0.0082(6) Uani 1 1 d . . .
O33 O 0.77209(18) 0.87977(14) -0.62348(17) 0.0110(6) Uani 1 1 d . . .
O34 O 0.44462(18) 0.86491(14) -0.61592(17) 0.0108(6) Uani 1 1 d . . .
O35 O 0.54701(18) 0.94568(13) -0.70454(17) 0.0108(6) Uani 1 1 d . . .
O36 O 0.57649(17) 0.70323(13) -0.72487(16) 0.0079(5) Uani 1 1 d . . .
O37 O 0.70468(18) 0.92005(14) -0.76839(17) 0.0110(6) Uani 1 1 d . . .
O38 O 0.83314(18) 0.77757(14) -0.53836(16) 0.0095(6) Uani 1 1 d . . .
O39 O 0.80447(17) 0.64958(13) -0.58009(17) 0.0099(6) Uani 1 1 d . . .
O40 O 0.81914(18) 0.68398(14) -0.81448(17) 0.0116(6) Uani 1 1 d . . .
N1 N 0.9066(2) 0.14506(18) -0.1959(2) 0.0154(8) Uani 1 1 d . . .
H1A H 0.9263 0.1091 -0.1722 0.018 Uiso 1 1 calc R . .
N3 N 0.7979(2) 0.48002(18) -0.0886(2) 0.0142(7) Uani 1 1 d . . .
H3B H 0.8521 0.4720 -0.1058 0.017 Uiso 1 1 calc R . .
N2 N 0.8036(3) 0.54030(18) -0.4761(2) 0.0194(8) Uani 1 1 d . . .
H2B H 0.7913 0.5742 -0.5078 0.023 Uiso 1 1 calc R . .
C10 C 0.8435(3) 0.4309(2) -0.3802(3) 0.0107(8) Uani 1 1 d . . .
C11 C 0.8181(3) 0.3178(2) -0.3248(3) 0.0125(8) Uani 1 1 d . . .
H11A H 0.7605 0.3177 -0.3512 0.015 Uiso 1 1 calc R . .
C2 C 0.9197(3) 0.2601(2) -0.2172(3) 0.0155(9) Uani 1 1 d . . .
H2A H 0.9482 0.3002 -0.2039 0.019 Uiso 1 1 calc R . .
C1 C 0.8480(3) 0.2582(2) -0.2775(3) 0.0130(9) Uani 1 1 d . . .
C15 C 0.7423(3) 0.4286(2) -0.0730(3) 0.0163(9) Uani 1 1 d . . .
H15A H 0.7631 0.3854 -0.0804 0.020 Uiso 1 1 calc R . .
C9 C 0.7529(3) 0.4458(2) -0.4037(3) 0.0178(9) Uani 1 1 d . . .
H9A H 0.7057 0.4182 -0.3870 0.021 Uiso 1 1 calc R . .
C17 C 0.6237(3) 0.5049(2) -0.0364(3) 0.0163(9) Uani 1 1 d . . .
C14 C 0.7719(3) 0.5434(2) -0.0785(3) 0.0179(9) Uani 1 1 d . . .
H14A H 0.8123 0.5780 -0.0885 0.021 Uiso 1 1 calc R . .
C13 C 0.6837(3) 0.5563(2) -0.0530(3) 0.0168(9) Uani 1 1 d . . .
H13A H 0.6646 0.6001 -0.0470 0.020 Uiso 1 1 calc R . .
C3 C 0.9482(3) 0.2027(2) -0.1775(3) 0.0168(9) Uani 1 1 d . . .
H3A H 0.9965 0.2038 -0.1378 0.020 Uiso 1 1 calc R . .
C8 C 0.7342(3) 0.5015(2) -0.4515(3) 0.0196(10) Uani 1 1 d . . .
H8A H 0.6741 0.5124 -0.4667 0.023 Uiso 1 1 calc R . .
C6 C 0.9117(3) 0.4745(2) -0.4040(3) 0.0148(9) Uani 1 1 d . . .
H6A H 0.9719 0.4670 -0.3863 0.018 Uiso 1 1 calc R . .
C16 C 0.6552(3) 0.4396(2) -0.0463(3) 0.0175(9) Uani 1 1 d . . .
H16A H 0.6172 0.4038 -0.0348 0.021 Uiso 1 1 calc R . .
C4 C 0.8355(3) 0.1421(2) -0.2499(3) 0.0173(9) Uani 1 1 d . . .
H4A H 0.8062 0.1017 -0.2594 0.021 Uiso 1 1 calc R . .
C12 C 0.8693(3) 0.3713(2) -0.3316(3) 0.0140(9) Uani 1 1 d . . .
H12A H 0.9260 0.3713 -0.3034 0.017 Uiso 1 1 calc R . .
C5 C 0.8047(3) 0.1975(2) -0.2918(3) 0.0186(9) Uani 1 1 d . . .
H5A H 0.7550 0.1946 -0.3298 0.022 Uiso 1 1 calc R . .
C18 C 0.5318(3) 0.5218(2) -0.0102(3) 0.0173(9) Uani 1 1 d . . .
H18A H 0.5167 0.5666 -0.0077 0.021 Uiso 1 1 calc R . .
C7 C 0.8901(3) 0.5286(2) -0.4537(3) 0.0189(10) Uani 1 1 d . . .
H7A H 0.9360 0.5570 -0.4715 0.023 Uiso 1 1 calc R . .
O1W O 0.9707(2) 0.03610(16) -0.1173(2) 0.0183(7) Uani 1 1 d D . .
O2W O 0.9555(2) 0.44111(16) -0.1560(2) 0.0188(7) Uani 1 1 d D . .
H3 H 0.992(2) 0.463(2) -0.185(3) 0.028(15) Uiso 1 1 d D . .
H1 H 1.015(2) 0.052(2) -0.089(3) 0.032(16) Uiso 1 1 d D . .
H2 H 0.989(3) 0.003(2) -0.144(4) 0.09(3) Uiso 1 1 d D . .
H4 H 0.986(3) 0.415(2) -0.124(3) 0.06(2) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O10 1.676(3) . ?
Mo1 O14 1.841(3) . ?
Mo1 O30 1.839(3) . ?
Mo1 O29 1.987(3) . ?
Mo1 O11 2.009(3) . ?
Mo1 O36 2.435(3) . ?
P1 O1 1.527(3) . ?
P1 O32 1.532(3) . ?
P1 O36 1.532(3) . ?
P1 O17 1.538(3) . ?
O1 Mo4 2.421(3) . ?
O1 Mo5 2.444(3) . ?
O1 Mo10 2.449(3) . ?
Mo2 O20 1.683(3) . ?
Mo2 O37 1.815(3) . ?
Mo2 O25 1.828(3) . ?
Mo2 O31 2.012(3) . ?
Mo2 O23 2.020(3) . ?
Mo2 O17 2.446(3) . ?
O2 Mo7 1.672(3) . ?
Mo3 O13 1.682(3) . ?
Mo3 O3 1.818(3) . ?
Mo3 O35 1.853(3) . ?
Mo3 O14 1.969(3) . ?
Mo3 O34 2.011(3) . ?
Mo3 O32 2.427(3) . ?
O3 Mo8 2.013(3) . ?
Mo4 O24 1.680(3) . ?
Mo4 O38 1.822(3) . ?
Mo4 O18 1.820(3) . ?
Mo4 O39 1.999(3) . ?
Mo4 O4 2.055(3) . ?
O4 Mo6 1.801(3) . ?
Mo5 O9 1.675(3) . ?
Mo5 O26 1.815(3) . ?
Mo5 O39 1.874(3) . ?
Mo5 O40 1.976(3) . ?
Mo5 O12 1.998(3) . ?
O5 Mo10 1.679(3) . ?
Mo6 O22 1.687(3) . ?
Mo6 O27 1.856(3) . ?
Mo6 O6 1.990(3) . ?
Mo6 O30 2.017(3) . ?
Mo6 O36 2.420(3) . ?
O6 Mo9 1.818(3) . ?
Mo7 O28 1.812(3) . ?
Mo7 O29 1.856(3) . ?
Mo7 O26 1.996(3) . ?
Mo7 O27 2.018(3) . ?
Mo7 O36 2.433(3) . ?
O7 Mo11 1.675(3) . ?
Mo8 O15 1.675(3) . ?
Mo8 O11 1.817(3) . ?
Mo8 O8 1.834(3) . ?
Mo8 O25 2.025(3) . ?
Mo8 O17 2.440(3) . ?
O8 Mo11 1.997(3) . ?
Mo9 O19 1.683(3) . ?
Mo9 O34 1.833(3) . ?
Mo9 O16 1.988(3) . ?
Mo9 O18 2.014(3) . ?
Mo9 O32 2.422(3) . ?
Mo10 O31 1.815(3) . ?
Mo10 O12 1.838(3) . ?
Mo10 O33 2.006(3) . ?
Mo10 O38 2.021(3) . ?
Mo11 O23 1.826(3) . ?
Mo11 O40 1.836(3) . ?
Mo11 O28 2.030(3) . ?
Mo11 O17 2.414(3) . ?
Mo12 O21 1.679(3) . ?
Mo12 O33 1.827(3) . ?
Mo12 O16 1.853(3) . ?
Mo12 O37 1.990(3) . ?
Mo12 O35 2.010(3) . ?
Mo12 O32 2.444(3) . ?
N1 C4 1.326(5) . ?
N1 C3 1.338(5) . ?
N3 C14 1.341(5) . ?
N3 C15 1.342(5) . ?
N2 C7 1.326(6) . ?
N2 C8 1.345(6) . ?
C10 C6 1.387(6) . ?
C10 C9 1.399(6) . ?
C10 C12 1.465(6) . ?
C11 C12 1.318(6) . ?
C11 C1 1.471(5) . ?
C2 C3 1.372(6) . ?
C2 C1 1.396(5) . ?
C1 C5 1.393(6) . ?
C15 C16 1.369(6) . ?
C9 C8 1.373(6) . ?
C17 C13 1.386(6) . ?
C17 C16 1.404(6) . ?
C17 C18 1.456(6) . ?
C14 C13 1.385(6) . ?
C6 C7 1.372(6) . ?
C4 C5 1.364(6) . ?
C18 C18 1.325(8) 3_665 ?

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
O10 Mo1 O14 103.45(13) . . ?
O10 Mo1 O30 101.96(13) . . ?
O14 Mo1 O30 96.58(12) . . ?
O10 Mo1 O29 99.89(12) . . ?
O14 Mo1 O29 154.64(11) . . ?
O30 Mo1 O29 88.08(12) . . ?
O10 Mo1 O11 101.74(12) . . ?
O14 Mo1 O11 84.09(12) . . ?
O30 Mo1 O11 155.44(11) . . ?
O29 Mo1 O11 81.59(11) . . ?
O10 Mo1 O36 171.06(12) . . ?
O14 Mo1 O36 85.19(10) . . ?
O30 Mo1 O36 74.40(10) . . ?
O29 Mo1 O36 72.04(10) . . ?
O11 Mo1 O36 81.22(10) . . ?
O1 P1 O32 109.31(15) . . ?
O1 P1 O36 109.44(15) . . ?
O32 P1 O36 109.54(15) . . ?
O1 P1 O17 109.62(15) . . ?
O32 P1 O17 109.28(15) . . ?
O36 P1 O17 109.63(15) . . ?
P1 O1 Mo4 126.82(15) . . ?
P1 O1 Mo5 124.69(15) . . ?
Mo4 O1 Mo5 89.85(9) . . ?
P1 O1 Mo10 126.14(15) . . ?
Mo4 O1 Mo10 88.53(9) . . ?
Mo5 O1 Mo10 88.98(8) . . ?
O20 Mo2 O37 103.45(13) . . ?
O20 Mo2 O25 103.31(13) . . ?
O37 Mo2 O25 98.17(12) . . ?
O20 Mo2 O31 101.17(12) . . ?
O37 Mo2 O31 85.55(11) . . ?
O25 Mo2 O31 153.59(12) . . ?
O20 Mo2 O23 99.92(13) . . ?
O37 Mo2 O23 154.44(12) . . ?
O25 Mo2 O23 86.28(12) . . ?
O31 Mo2 O23 79.89(11) . . ?
O20 Mo2 O17 170.54(12) . . ?
O37 Mo2 O17 85.95(11) . . ?
O25 Mo2 O17 73.88(10) . . ?
O31 Mo2 O17 80.37(10) . . ?
O23 Mo2 O17 71.04(10) . . ?
O13 Mo3 O3 104.69(13) . . ?
O13 Mo3 O35 102.48(13) . . ?
O3 Mo3 O35 96.84(12) . . ?
O13 Mo3 O14 101.73(12) . . ?
O3 Mo3 O14 86.76(12) . . ?
O35 Mo3 O14 153.72(12) . . ?
O13 Mo3 O34 97.35(12) . . ?
O3 Mo3 O34 156.63(12) . . ?
O35 Mo3 O34 85.77(12) . . ?
O14 Mo3 O34 81.14(11) . . ?
O13 Mo3 O32 168.11(12) . . ?
O3 Mo3 O32 87.03(11) . . ?
O35 Mo3 O32 73.62(11) . . ?
O14 Mo3 O32 80.62(10) . . ?
O34 Mo3 O32 71.36(10) . . ?
Mo3 O3 Mo8 149.84(16) . . ?
O24 Mo4 O38 104.82(13) . . ?
O24 Mo4 O18 104.81(13) . . ?
O38 Mo4 O18 98.67(12) . . ?
O24 Mo4 O39 96.97(12) . . ?
O38 Mo4 O39 89.29(11) . . ?
O18 Mo4 O39 153.91(11) . . ?
O24 Mo4 O4 97.78(12) . . ?
O38 Mo4 O4 155.74(11) . . ?
O18 Mo4 O4 83.70(11) . . ?
O39 Mo4 O4 79.22(11) . . ?
O24 Mo4 O1 168.72(12) . . ?
O38 Mo4 O1 75.44(10) . . ?
O18 Mo4 O1 86.18(11) . . ?
O39 Mo4 O1 71.76(10) . . ?
O4 Mo4 O1 80.67(10) . . ?
Mo6 O4 Mo4 150.90(16) . . ?
O9 Mo5 O26 103.33(13) . . ?
O9 Mo5 O39 101.90(13) . . ?
O26 Mo5 O39 95.58(12) . . ?
O9 Mo5 O40 102.24(13) . . ?
O26 Mo5 O40 86.25(12) . . ?
O39 Mo5 O40 154.65(12) . . ?
O9 Mo5 O12 100.13(13) . . ?
O26 Mo5 O12 155.43(12) . . ?
O39 Mo5 O12 86.57(11) . . ?
O40 Mo5 O12 81.73(11) . . ?
O9 Mo5 O1 169.86(12) . . ?
O26 Mo5 O1 86.12(11) . . ?
O39 Mo5 O1 73.14(10) . . ?
O40 Mo5 O1 81.80(10) . . ?
O12 Mo5 O1 71.05(10) . . ?
O22 Mo6 O4 104.18(13) . . ?
O22 Mo6 O27 102.15(13) . . ?
O4 Mo6 O27 98.35(12) . . ?
O22 Mo6 O6 101.22(13) . . ?
O4 Mo6 O6 85.96(12) . . ?
O27 Mo6 O6 154.37(12) . . ?
O22 Mo6 O30 97.59(12) . . ?
O4 Mo6 O30 156.32(12) . . ?
O27 Mo6 O30 85.89(11) . . ?
O6 Mo6 O30 80.72(11) . . ?
O22 Mo6 O36 168.96(11) . . ?
O4 Mo6 O36 86.72(11) . . ?
O27 Mo6 O36 74.12(10) . . ?
O6 Mo6 O36 80.97(10) . . ?
O30 Mo6 O36 71.96(10) . . ?
Mo9 O6 Mo6 151.90(15) . . ?
O2 Mo7 O28 104.75(13) . . ?
O2 Mo7 O29 102.63(13) . . ?
O28 Mo7 O29 97.46(12) . . ?
O2 Mo7 O26 101.44(12) . . ?
O28 Mo7 O26 85.18(12) . . ?
O29 Mo7 O26 154.22(12) . . ?
O2 Mo7 O27 98.14(13) . . ?
O28 Mo7 O27 155.44(12) . . ?
O29 Mo7 O27 85.96(11) . . ?
O26 Mo7 O27 81.62(11) . . ?
O2 Mo7 O36 169.00(12) . . ?
O28 Mo7 O36 86.17(11) . . ?
O29 Mo7 O36 74.13(10) . . ?
O26 Mo7 O36 80.49(10) . . ?
O27 Mo7 O36 71.31(10) . . ?
O15 Mo8 O11 104.92(13) . . ?
O15 Mo8 O8 104.17(13) . . ?
O11 Mo8 O8 98.53(12) . . ?
O15 Mo8 O3 99.06(13) . . ?
O11 Mo8 O3 85.06(12) . . ?
O8 Mo8 O3 154.62(11) . . ?
O15 Mo8 O25 98.24(12) . . ?
O11 Mo8 O25 154.31(12) . . ?
O8 Mo8 O25 86.21(12) . . ?
O3 Mo8 O25 80.43(11) . . ?
O15 Mo8 O17 169.14(11) . . ?
O11 Mo8 O17 85.92(11) . . ?
O8 Mo8 O17 74.13(10) . . ?
O3 Mo8 O17 81.13(10) . . ?
O25 Mo8 O17 71.02(10) . . ?
Mo8 O8 Mo11 124.81(14) . . ?
O19 Mo9 O6 103.66(13) . . ?
O19 Mo9 O34 104.44(13) . . ?
O6 Mo9 O34 97.33(12) . . ?
O19 Mo9 O16 98.85(13) . . ?
O6 Mo9 O16 155.09(11) . . ?
O34 Mo9 O16 87.15(12) . . ?
O19 Mo9 O18 98.91(12) . . ?
O6 Mo9 O18 84.91(11) . . ?
O34 Mo9 O18 155.24(11) . . ?
O16 Mo9 O18 81.17(11) . . ?
O19 Mo9 O32 170.67(11) . . ?
O6 Mo9 O32 85.67(11) . . ?
O34 Mo9 O32 74.24(10) . . ?
O16 Mo9 O32 71.93(10) . . ?
O18 Mo9 O32 81.38(10) . . ?
O5 Mo10 O31 103.84(13) . . ?
O5 Mo10 O12 102.82(13) . . ?
O31 Mo10 O12 97.49(12) . . ?
O5 Mo10 O33 102.47(13) . . ?
O31 Mo10 O33 85.11(12) . . ?
O12 Mo10 O33 153.14(11) . . ?
O5 Mo10 O38 99.43(12) . . ?
O31 Mo10 O38 154.73(11) . . ?
O12 Mo10 O38 86.72(12) . . ?
O33 Mo10 O38 80.35(11) . . ?
O5 Mo10 O1 170.23(12) . . ?
O31 Mo10 O1 85.68(11) . . ?
O12 Mo10 O1 73.31(10) . . ?
O33 Mo10 O1 80.27(10) . . ?
O38 Mo10 O1 71.62(10) . . ?
O7 Mo11 O23 103.08(13) . . ?
O7 Mo11 O40 104.68(13) . . ?
O23 Mo11 O40 97.81(12) . . ?
O7 Mo11 O8 96.87(13) . . ?
O23 Mo11 O8 87.88(12) . . ?
O40 Mo11 O8 155.74(11) . . ?
O7 Mo11 O28 100.02(13) . . ?
O23 Mo11 O28 155.57(11) . . ?
O40 Mo11 O28 83.81(12) . . ?
O8 Mo11 O28 81.56(11) . . ?
O7 Mo11 O17 168.86(12) . . ?
O23 Mo11 O17 74.85(11) . . ?
O40 Mo11 O17 86.46(11) . . ?
O8 Mo11 O17 72.22(10) . . ?
O28 Mo11 O17 80.95(10) . . ?
Mo8 O11 Mo1 152.96(16) . . ?
O21 Mo12 O33 104.65(13) . . ?
O21 Mo12 O16 101.87(13) . . ?
O33 Mo12 O16 97.49(12) . . ?
O21 Mo12 O37 102.62(13) . . ?
O33 Mo12 O37 85.23(11) . . ?
O16 Mo12 O37 153.79(12) . . ?
O21 Mo12 O35 99.04(13) . . ?
O33 Mo12 O35 154.61(12) . . ?
O16 Mo12 O35 86.31(11) . . ?
O37 Mo12 O35 80.76(11) . . ?
O21 Mo12 O32 168.85(11) . . ?
O33 Mo12 O32 86.15(11) . . ?
O16 Mo12 O32 73.46(10) . . ?
O37 Mo12 O32 80.76(10) . . ?
O35 Mo12 O32 70.82(10) . . ?
Mo10 O12 Mo5 126.66(14) . . ?
Mo1 O14 Mo3 152.37(15) . . ?
Mo12 O16 Mo9 125.45(14) . . ?
P1 O17 Mo11 126.42(15) . . ?
P1 O17 Mo8 125.86(14) . . ?
Mo11 O17 Mo8 88.79(9) . . ?
P1 O17 Mo2 125.50(15) . . ?
Mo11 O17 Mo2 89.14(9) . . ?
Mo8 O17 Mo2 89.23(9) . . ?
Mo4 O18 Mo9 152.45(16) . . ?
Mo11 O23 Mo2 124.87(14) . . ?
Mo2 O25 Mo8 125.85(14) . . ?
Mo5 O26 Mo7 151.19(16) . . ?
Mo6 O27 Mo7 124.60(14) . . ?
Mo7 O28 Mo11 152.17(16) . . ?
Mo7 O29 Mo1 124.90(14) . . ?
Mo1 O30 Mo6 124.33(14) . . ?
Mo10 O31 Mo2 151.87(15) . . ?
P1 O32 Mo9 125.87(15) . . ?
P1 O32 Mo3 125.56(15) . . ?
Mo9 O32 Mo3 89.41(8) . . ?
P1 O32 Mo12 125.53(14) . . ?
Mo9 O32 Mo12 89.11(9) . . ?
Mo3 O32 Mo12 89.81(9) . . ?
Mo12 O33 Mo10 151.92(16) . . ?
Mo9 O34 Mo3 124.96(14) . . ?
Mo3 O35 Mo12 125.72(15) . . ?
P1 O36 Mo6 125.60(15) . . ?
P1 O36 Mo7 125.88(14) . . ?
Mo6 O36 Mo7 89.97(9) . . ?
P1 O36 Mo1 125.66(15) . . ?
Mo6 O36 Mo1 89.25(9) . . ?
Mo7 O36 Mo1 88.87(9) . . ?
Mo2 O37 Mo12 152.29(16) . . ?
Mo4 O38 Mo10 124.32(14) . . ?
Mo5 O39 Mo4 124.99(14) . . ?
Mo11 O40 Mo5 151.76(15) . . ?
C4 N1 C3 121.5(4) . . ?
C14 N3 C15 122.4(4) . . ?
C7 N2 C8 123.0(4) . . ?
C6 C10 C9 118.4(4) . . ?
C6 C10 C12 118.7(4) . . ?
C9 C10 C12 122.9(4) . . ?
C12 C11 C1 123.0(4) . . ?
C3 C2 C1 120.0(4) . . ?
C5 C1 C2 117.7(4) . . ?
C5 C1 C11 120.4(4) . . ?
C2 C1 C11 122.0(4) . . ?
N3 C15 C16 120.3(4) . . ?
C8 C9 C10 119.6(4) . . ?
C13 C17 C16 117.8(4) . . ?
C13 C17 C18 118.3(4) . . ?
C16 C17 C18 123.9(4) . . ?
N3 C14 C13 118.8(4) . . ?
C14 C13 C17 120.9(4) . . ?
N1 C3 C2 120.0(4) . . ?
N2 C8 C9 119.2(4) . . ?
C7 C6 C10 119.9(4) . . ?
C15 C16 C17 119.7(4) . . ?
N1 C4 C5 121.0(4) . . ?
C11 C12 C10 124.8(4) . . ?
C4 C5 C1 119.7(4) . . ?
C18 C18 C17 125.1(6) 3_665 . ?
N2 C7 C6 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.860
_diffrn_reflns_theta_full        29.35
_diffrn_measured_fraction_theta_full 0.860
_refine_diff_density_max         2.470
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.162
