# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Mo6-Me-2Py
_database_code_depnum_ccdc_archive 'CCDC 963550'
_audit_update_record             
;
2013-09-27 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H162 Mo12 N10 O36'
_chemical_formula_weight         2991.48

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7964(15)
_cell_length_b                   19.5355(14)
_cell_length_c                   20.3243(16)
_cell_angle_alpha                112.383(7)
_cell_angle_beta                 98.552(7)
_cell_angle_gamma                96.467(7)
_cell_volume                     5635.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13578
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      29.61

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_reflns_number            47118
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19777
_reflns_number_gt                14742
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;

_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)+(0.0350P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19777
_refine_ls_number_parameters     1253
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1895
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_restrained_S_all      1.490
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56339(6) 0.20854(5) 0.14692(4) 0.0205(2) Uani 1 1 d . . .
Mo2 Mo 0.49449(6) 0.35118(5) 0.25413(5) 0.0260(2) Uani 1 1 d . . .
Mo3 Mo 0.46760(6) 0.26113(6) 0.36002(5) 0.0281(2) Uani 1 1 d . . .
Mo4 Mo 0.53814(6) 0.11711(5) 0.24942(5) 0.0255(2) Uani 1 1 d . . .
Mo5 Mo 0.37437(6) 0.18035(6) 0.18607(5) 0.0246(2) Uani 1 1 d . . .
Mo6 Mo 0.65744(6) 0.28714(6) 0.31813(5) 0.0248(2) Uani 1 1 d . . .
Mo7 Mo 0.05797(6) 0.13875(5) -0.28890(5) 0.0227(2) Uani 1 1 d U . .
Mo8 Mo 0.07231(6) 0.26369(6) -0.35731(5) 0.0271(2) Uani 1 1 d U . .
Mo9 Mo -0.04090(6) 0.35938(5) -0.24222(5) 0.0252(2) Uani 1 1 d U . .
Mo10 Mo -0.05377(6) 0.23075(6) -0.17529(5) 0.0262(2) Uani 1 1 d U . .
Mo11 Mo 0.13821(6) 0.31238(5) -0.18087(5) 0.0236(2) Uani 1 1 d U . .
Mo12 Mo -0.11965(6) 0.18253(5) -0.35130(5) 0.0259(2) Uani 1 1 d U . .
O1 O 0.4767(5) 0.4352(4) 0.2547(4) 0.036(2) Uani 1 1 d . . .
O2 O 0.4315(5) 0.2840(5) 0.4384(4) 0.036(2) Uani 1 1 d . . .
O3 O 0.5535(5) 0.0328(4) 0.2504(4) 0.0329(18) Uani 1 1 d . . .
O4 O 0.2719(5) 0.1415(5) 0.1383(4) 0.035(2) Uani 1 1 d . . .
O5 O 0.7599(5) 0.3256(5) 0.3669(4) 0.037(2) Uani 1 1 d . . .
O6 O 0.4928(5) 0.1647(4) 0.3388(4) 0.0290(18) Uani 1 1 d . . .
O7 O 0.6462(4) 0.1848(4) 0.3076(4) 0.0270(17) Uani 1 1 d . . .
O8 O 0.5756(5) 0.1159(4) 0.1665(4) 0.0257(16) Uani 1 1 d . . .
O9 O 0.6131(5) 0.3709(4) 0.3049(4) 0.0286(18) Uani 1 1 d . . .
O10 O 0.5894(5) 0.3015(5) 0.3920(4) 0.034(2) Uani 1 1 d . . .
O11 O 0.3847(5) 0.2836(4) 0.1973(4) 0.0280(17) Uani 1 1 d . . .
O12 O 0.4193(4) 0.0970(4) 0.2002(4) 0.0256(17) Uani 1 1 d . . .
O13 O 0.4567(5) 0.3509(4) 0.3379(4) 0.0335(19) Uani 1 1 d . . .
O14 O 0.4414(4) 0.1645(4) 0.1116(3) 0.0263(17) Uani 1 1 d . . .
O15 O 0.6717(4) 0.2558(4) 0.2215(4) 0.0295(18) Uani 1 1 d . . .
O16 O 0.5381(5) 0.3058(4) 0.1654(4) 0.0280(17) Uani 1 1 d . . .
O17 O 0.3620(4) 0.2136(4) 0.2850(4) 0.0264(17) Uani 1 1 d . . .
O18 O 0.5167(4) 0.2329(4) 0.2499(3) 0.0167(10) Uani 1 1 d . . .
O21 O 0.1133(5) 0.2748(5) -0.4258(4) 0.042(2) Uani 1 1 d . . .
O22 O -0.0773(5) 0.4411(4) -0.2231(4) 0.0359(19) Uani 1 1 d . . .
O23 O -0.0978(5) 0.2202(5) -0.1080(4) 0.042(2) Uani 1 1 d . . .
O24 O 0.2322(5) 0.3604(5) -0.1209(4) 0.036(2) Uani 1 1 d . . .
O25 O -0.2148(5) 0.1373(4) -0.4115(4) 0.037(2) Uani 1 1 d . . .
O26 O -0.0772(5) 0.3247(4) -0.1710(4) 0.0338(19) Uani 1 1 d . . .
O27 O 0.0742(5) 0.3888(4) -0.1799(4) 0.0325(19) Uani 1 1 d . . .
O28 O -0.0480(5) 0.2103(4) -0.4076(4) 0.0286(17) Uani 1 1 d . . .
O29 O -0.1365(4) 0.2874(4) -0.3100(4) 0.0283(17) Uani 1 1 d . . .
O30 O -0.0592(5) 0.1056(4) -0.3544(4) 0.0292(18) Uani 1 1 d . . .
O31 O 0.0666(5) 0.2861(4) -0.1240(4) 0.0276(17) Uani 1 1 d . . .
O32 O 0.0161(5) 0.3515(4) -0.3192(4) 0.0226(16) Uani 1 1 d . . .
O33 O 0.1568(4) 0.2101(4) -0.2196(4) 0.0231(16) Uani 1 1 d . . .
O34 O 0.0958(5) 0.1688(4) -0.3637(4) 0.0271(17) Uani 1 1 d . . .
O35 O 0.1624(4) 0.3141(4) -0.2734(4) 0.0274(17) Uani 1 1 d . . .
O36 O 0.0003(5) 0.1441(4) -0.2105(4) 0.0253(16) Uani 1 1 d . . .
O37 O -0.1446(5) 0.1818(4) -0.2584(4) 0.0270(17) Uani 1 1 d . . .
O38 O 0.0091(4) 0.2458(4) -0.2666(3) 0.0167(10) Uani 1 1 d U . .
N1 N 0.6015(5) 0.1884(5) 0.0678(4) 0.0208(19) Uani 1 1 d . . .
N2 N 0.7000(6) 0.2228(5) 0.0062(5) 0.036(2) Uani 1 1 d . . .
N3 N 0.0934(6) 0.0541(5) -0.3091(4) 0.025(2) Uani 1 1 d . . .
N4 N 0.1741(7) -0.0228(6) -0.2757(5) 0.037(2) Uani 1 1 d . . .
N5 N 0.2837(7) 0.1678(7) -0.0550(5) 0.046(3) Uani 1 1 d . . .
N6 N 0.2438(7) 0.0741(6) 0.3747(5) 0.040(3) Uani 1 1 d . . .
N7 N 0.6507(7) 0.3864(7) 0.6304(5) 0.043(3) Uani 1 1 d . . .
N8 N 0.8346(7) 0.4121(6) 0.1862(6) 0.050(3) Uani 1 1 d . . .
N9 N 0.5171(11) 0.1427(10) 0.5087(8) 0.088(5) Uani 1 1 d . . .
N10 N 0.1260(14) 0.4242(14) 0.2987(12) 0.120(8) Uani 1 1 d . . .
C1 C 0.6353(6) 0.1703(6) 0.0031(5) 0.023(2) Uani 1 1 d . . .
C2 C 0.6026(7) 0.1031(6) -0.0560(6) 0.029(3) Uani 1 1 d . . .
C3 C 0.6409(7) 0.0883(6) -0.1166(6) 0.033(3) Uani 1 1 d . . .
H3 H 0.6227 0.0417 -0.1578 0.039 Uiso 1 1 calc R . .
C4 C 0.7053(8) 0.1424(7) -0.1153(6) 0.043(3) Uani 1 1 d . . .
H4 H 0.7292 0.1356 -0.1571 0.052 Uiso 1 1 calc R . .
C5 C 0.7346(9) 0.2063(8) -0.0528(7) 0.049(4) Uani 1 1 d . . .
H5 H 0.7827 0.2412 -0.0513 0.059 Uiso 1 1 calc R . .
C6 C 0.5309(8) 0.0457(7) -0.0558(6) 0.042(3) Uani 1 1 d . . .
H6A H 0.5159 0.0628 -0.0077 0.063 Uiso 1 1 calc R . .
H6B H 0.5504 -0.0026 -0.0669 0.063 Uiso 1 1 calc R . .
H6C H 0.4795 0.0394 -0.0925 0.063 Uiso 1 1 calc R . .
C7 C 0.1170(7) -0.0162(5) -0.3282(5) 0.021(2) Uani 1 1 d . . .
C8 C 0.0828(7) -0.0741(6) -0.3976(6) 0.026(2) Uani 1 1 d . . .
C9 C 0.1077(8) -0.1429(7) -0.4124(6) 0.035(3) Uani 1 1 d . . .
H9 H 0.0855 -0.1839 -0.4582 0.042 Uiso 1 1 calc R . .
C10 C 0.1661(9) -0.1508(7) -0.3587(6) 0.044(3) Uani 1 1 d . . .
H10 H 0.1847 -0.1974 -0.3673 0.053 Uiso 1 1 calc R . .
C11 C 0.1970(9) -0.0897(7) -0.2923(6) 0.046(3) Uani 1 1 d . . .
H11 H 0.2372 -0.0963 -0.2565 0.055 Uiso 1 1 calc R . .
C12 C 0.0219(8) -0.0596(8) -0.4543(6) 0.038(3) Uani 1 1 d . . .
H12A H -0.0033 -0.0153 -0.4301 0.057 Uiso 1 1 calc R . .
H12B H -0.0248 -0.1035 -0.4809 0.057 Uiso 1 1 calc R . .
H12C H 0.0547 -0.0505 -0.4884 0.057 Uiso 1 1 calc R . .
C13 C 0.5754(12) 0.1331(8) 0.4775(8) 0.056(4) Uani 1 1 d . . .
C14 C 0.6431(10) 0.1216(9) 0.4423(8) 0.062(4) Uani 1 1 d . . .
H14A H 0.6267 0.0738 0.3993 0.093 Uiso 1 1 calc R . .
H14B H 0.6942 0.1197 0.4751 0.093 Uiso 1 1 calc R . .
H14C H 0.6572 0.1629 0.4274 0.093 Uiso 1 1 calc R . .
C15 C 0.1644(12) 0.3854(16) 0.2665(15) 0.110(10) Uani 1 1 d . . .
C16 C 0.2062(17) 0.3268(19) 0.2303(18) 0.175(14) Uani 1 1 d . . .
H16A H 0.1963 0.3171 0.1785 0.262 Uiso 1 1 calc R . .
H16B H 0.1827 0.2812 0.2359 0.262 Uiso 1 1 calc R . .
H16C H 0.2689 0.3412 0.2511 0.262 Uiso 1 1 calc R . .
C511 C 0.3274(11) 0.2388(9) 0.0137(7) 0.062(4) Uani 1 1 d U . .
H51A H 0.3008 0.2376 0.0545 0.075 Uiso 1 1 calc R . .
H51B H 0.3898 0.2364 0.0260 0.075 Uiso 1 1 calc R . .
C512 C 0.3215(15) 0.3135(10) 0.0083(8) 0.087(5) Uani 1 1 d U . .
H51C H 0.3469 0.3157 -0.0327 0.105 Uiso 1 1 calc R . .
H51D H 0.2597 0.3187 -0.0009 0.105 Uiso 1 1 calc R . .
C513 C 0.3705(15) 0.3771(10) 0.0789(9) 0.085(5) Uani 1 1 d U . .
H51E H 0.4308 0.3691 0.0899 0.103 Uiso 1 1 calc R . .
H51F H 0.3420 0.3768 0.1190 0.103 Uiso 1 1 calc R . .
C514 C 0.373(2) 0.4555(13) 0.0742(12) 0.136(10) Uani 1 1 d U . .
H51G H 0.3813 0.4508 0.0259 0.205 Uiso 1 1 calc R . .
H51H H 0.4214 0.4922 0.1114 0.205 Uiso 1 1 calc R . .
H51I H 0.3180 0.4726 0.0824 0.205 Uiso 1 1 calc R . .
C521 C 0.3035(8) 0.1010(8) -0.0397(6) 0.045(3) Uani 1 1 d . . .
H52A H 0.2778 0.1012 0.0019 0.054 Uiso 1 1 calc R . .
H52B H 0.3675 0.1075 -0.0245 0.054 Uiso 1 1 calc R . .
C522 C 0.2709(9) 0.0243(9) -0.1026(7) 0.055(4) Uani 1 1 d . . .
H52C H 0.2095 0.0206 -0.1248 0.066 Uiso 1 1 calc R . .
H52D H 0.3060 0.0184 -0.1402 0.066 Uiso 1 1 calc R . .
C523 C 0.2778(8) -0.0378(9) -0.0754(7) 0.052(4) Uani 1 1 d . . .
H52E H 0.2678 -0.0866 -0.1181 0.063 Uiso 1 1 calc R . .
H52F H 0.3380 -0.0293 -0.0479 0.063 Uiso 1 1 calc R . .
C524 C 0.2155(9) -0.0438(9) -0.0278(8) 0.058(4) Uani 1 1 d . . .
H52G H 0.1570 -0.0413 -0.0498 0.087 Uiso 1 1 calc R . .
H52H H 0.2347 -0.0022 0.0204 0.087 Uiso 1 1 calc R . .
H52I H 0.2142 -0.0919 -0.0228 0.087 Uiso 1 1 calc R . .
C531 C 0.1850(9) 0.1643(12) -0.0723(9) 0.072(6) Uani 1 1 d . . .
H53A H 0.1596 0.1211 -0.1193 0.087 Uiso 1 1 calc R . .
H53B H 0.1741 0.2107 -0.0784 0.087 Uiso 1 1 calc R . .
C532 C 0.1378(10) 0.1562(12) -0.0141(10) 0.077(6) Uani 1 1 d . . .
H53C H 0.1344 0.1042 -0.0168 0.092 Uiso 1 1 calc R . .
H53D H 0.1713 0.1913 0.0348 0.092 Uiso 1 1 calc R . .
C533 C 0.0504(10) 0.1725(12) -0.0244(9) 0.078(6) Uani 1 1 d . . .
H53E H 0.0188 0.1406 -0.0749 0.093 Uiso 1 1 calc R . .
H53F H 0.0542 0.2258 -0.0173 0.093 Uiso 1 1 calc R . .
C534 C -0.0010(12) 0.1577(14) 0.0291(11) 0.108(8) Uani 1 1 d . . .
H53G H -0.0461 0.1124 0.0026 0.162 Uiso 1 1 calc R . .
H53H H -0.0284 0.2009 0.0520 0.162 Uiso 1 1 calc R . .
H53I H 0.0387 0.1502 0.0666 0.162 Uiso 1 1 calc R . .
C541 C 0.3174(8) 0.1696(8) -0.1211(6) 0.040(3) Uani 1 1 d . . .
H54A H 0.2910 0.1220 -0.1636 0.049 Uiso 1 1 calc R . .
H54B H 0.2979 0.2114 -0.1318 0.049 Uiso 1 1 calc R . .
C542 C 0.4151(8) 0.1796(9) -0.1117(7) 0.048(4) Uani 1 1 d . . .
H54C H 0.4351 0.1363 -0.1044 0.057 Uiso 1 1 calc R . .
H54D H 0.4424 0.2260 -0.0680 0.057 Uiso 1 1 calc R . .
C543 C 0.4434(9) 0.1853(9) -0.1789(8) 0.058(4) Uani 1 1 d . . .
H54E H 0.5058 0.1818 -0.1754 0.069 Uiso 1 1 calc R . .
H54F H 0.4102 0.1415 -0.2228 0.069 Uiso 1 1 calc R . .
C544 C 0.4305(11) 0.2569(9) -0.1890(8) 0.064(4) Uani 1 1 d . . .
H54G H 0.4576 0.2592 -0.2286 0.097 Uiso 1 1 calc R . .
H54H H 0.4575 0.3007 -0.1439 0.097 Uiso 1 1 calc R . .
H54I H 0.3681 0.2568 -0.2010 0.097 Uiso 1 1 calc R . .
C611 C 0.1731(10) 0.0309(8) 0.3057(7) 0.053(4) Uani 1 1 d U . .
H61A H 0.1662 -0.0235 0.2950 0.064 Uiso 1 1 calc R . .
H61B H 0.1172 0.0467 0.3153 0.064 Uiso 1 1 calc R . .
C612 C 0.1914(13) 0.0425(8) 0.2395(7) 0.079(5) Uani 1 1 d U . .
H61C H 0.1981 0.0969 0.2501 0.094 Uiso 1 1 calc R . .
H61D H 0.2473 0.0268 0.2299 0.094 Uiso 1 1 calc R . .
C613 C 0.1226(12) 0.0003(10) 0.1730(9) 0.089(5) Uani 1 1 d DU . .
H61E H 0.1092 -0.0531 0.1659 0.107 Uiso 1 1 calc R . .
H61F H 0.1440 0.0020 0.1302 0.107 Uiso 1 1 calc R . .
C614 C 0.0399(13) 0.0340(11) 0.1791(11) 0.115(7) Uani 1 1 d DU . .
H61G H 0.0056 0.0211 0.1303 0.173 Uiso 1 1 calc R . .
H61H H 0.0557 0.0889 0.2050 0.173 Uiso 1 1 calc R . .
H61I H 0.0053 0.0137 0.2060 0.173 Uiso 1 1 calc R . .
C621 C 0.2140(8) 0.0553(7) 0.4349(6) 0.041(3) Uani 1 1 d . . .
H62A H 0.1567 0.0704 0.4400 0.049 Uiso 1 1 calc R . .
H62B H 0.2050 -0.0001 0.4191 0.049 Uiso 1 1 calc R . .
C622 C 0.2742(9) 0.0912(9) 0.5090(6) 0.057(5) Uani 1 1 d . . .
H62C H 0.2796 0.1466 0.5281 0.068 Uiso 1 1 calc R . .
H62D H 0.3328 0.0789 0.5049 0.068 Uiso 1 1 calc R . .
C623 C 0.2388(8) 0.0627(7) 0.5613(6) 0.039(3) Uani 1 1 d . . .
H62E H 0.2346 0.0073 0.5424 0.047 Uiso 1 1 calc R . .
H62F H 0.1794 0.0736 0.5640 0.047 Uiso 1 1 calc R . .
C624 C 0.2966(10) 0.0990(10) 0.6378(7) 0.064(5) Uani 1 1 d . . .
H62G H 0.3530 0.0827 0.6365 0.096 Uiso 1 1 calc R . .
H62H H 0.2682 0.0837 0.6710 0.096 Uiso 1 1 calc R . .
H62I H 0.3057 0.1540 0.6549 0.096 Uiso 1 1 calc R . .
C631 C 0.3315(9) 0.0518(8) 0.3639(7) 0.049(4) Uani 1 1 d . . .
H63A H 0.3490 0.0648 0.3247 0.059 Uiso 1 1 calc R . .
H63B H 0.3755 0.0818 0.4091 0.059 Uiso 1 1 calc R . .
C632 C 0.3326(9) -0.0303(9) 0.3447(7) 0.056(4) Uani 1 1 d . . .
H63C H 0.2928 -0.0602 0.2970 0.067 Uiso 1 1 calc R . .
H63D H 0.3098 -0.0446 0.3814 0.067 Uiso 1 1 calc R . .
C633 C 0.4226(10) -0.0508(9) 0.3409(8) 0.064(5) Uani 1 1 d . . .
H63E H 0.4454 -0.0362 0.3043 0.077 Uiso 1 1 calc R . .
H63F H 0.4622 -0.0209 0.3886 0.077 Uiso 1 1 calc R . .
C634 C 0.4243(10) -0.1332(9) 0.3214(8) 0.060(4) Uani 1 1 d . . .
H63G H 0.3902 -0.1630 0.2720 0.090 Uiso 1 1 calc R . .
H63H H 0.3993 -0.1490 0.3558 0.090 Uiso 1 1 calc R . .
H63I H 0.4846 -0.1412 0.3236 0.090 Uiso 1 1 calc R . .
C641 C 0.2562(9) 0.1587(7) 0.3957(7) 0.049(3) Uani 1 1 d U . .
H64A H 0.3002 0.1839 0.4418 0.059 Uiso 1 1 calc R . .
H64B H 0.2805 0.1696 0.3579 0.059 Uiso 1 1 calc R . .
C642 C 0.1772(10) 0.1938(8) 0.4056(8) 0.062(4) Uani 1 1 d U . .
H64C H 0.1526 0.1853 0.4445 0.075 Uiso 1 1 calc R . .
H64D H 0.1323 0.1703 0.3599 0.075 Uiso 1 1 calc R . .
C643 C 0.2020(11) 0.2772(9) 0.4256(10) 0.077(5) Uani 1 1 d DU . .
H64E H 0.2361 0.2844 0.3909 0.093 Uiso 1 1 calc R . .
H64F H 0.2405 0.3006 0.4746 0.093 Uiso 1 1 calc R . .
C644 C 0.1258(12) 0.3190(12) 0.4260(12) 0.104(6) Uani 1 1 d DU . .
H64G H 0.0957 0.3044 0.3796 0.155 Uiso 1 1 calc R . .
H64H H 0.1465 0.3695 0.4456 0.155 Uiso 1 1 calc R . .
H64I H 0.0899 0.3079 0.4531 0.155 Uiso 1 1 calc R . .
C711 C 0.5573(8) 0.3397(7) 0.6086(7) 0.041(3) Uani 1 1 d . . .
H71A H 0.5330 0.3300 0.5574 0.049 Uiso 1 1 calc R . .
H71B H 0.5611 0.2904 0.6108 0.049 Uiso 1 1 calc R . .
C712 C 0.4935(8) 0.3761(8) 0.6555(7) 0.046(3) Uani 1 1 d . . .
H71C H 0.4852 0.4238 0.6513 0.056 Uiso 1 1 calc R . .
H71D H 0.5170 0.3874 0.7072 0.056 Uiso 1 1 calc R . .
C713 C 0.4041(8) 0.3194(9) 0.6281(7) 0.051(4) Uani 1 1 d . . .
H71E H 0.3820 0.3056 0.5756 0.061 Uiso 1 1 calc R . .
H71F H 0.4114 0.2729 0.6352 0.061 Uiso 1 1 calc R . .
C714 C 0.3402(9) 0.3588(10) 0.6724(9) 0.070(5) Uani 1 1 d . . .
H71G H 0.2831 0.3256 0.6555 0.106 Uiso 1 1 calc R . .
H71H H 0.3350 0.4056 0.6661 0.106 Uiso 1 1 calc R . .
H71I H 0.3617 0.3705 0.7239 0.106 Uiso 1 1 calc R . .
C721 C 0.6492(9) 0.4580(7) 0.6200(7) 0.045(3) Uani 1 1 d . . .
H72A H 0.7085 0.4890 0.6402 0.054 Uiso 1 1 calc R . .
H72B H 0.6098 0.4858 0.6494 0.054 Uiso 1 1 calc R . .
C722 C 0.6212(8) 0.4515(8) 0.5429(7) 0.047(3) Uani 1 1 d . . .
H72C H 0.6526 0.4163 0.5106 0.057 Uiso 1 1 calc R . .
H72D H 0.5580 0.4309 0.5254 0.057 Uiso 1 1 calc R . .
C723 C 0.6404(10) 0.5276(9) 0.5398(7) 0.056(4) Uani 1 1 d . . .
H72E H 0.7033 0.5487 0.5594 0.067 Uiso 1 1 calc R . .
H72F H 0.6078 0.5620 0.5715 0.067 Uiso 1 1 calc R . .
C724 C 0.6163(9) 0.5251(8) 0.4621(7) 0.049(3) Uani 1 1 d . . .
H72G H 0.6508 0.4935 0.4310 0.073 Uiso 1 1 calc R . .
H72H H 0.6285 0.5763 0.4641 0.073 Uiso 1 1 calc R . .
H72I H 0.5542 0.5040 0.4420 0.073 Uiso 1 1 calc R . .
C731 C 0.7007(7) 0.3338(7) 0.5798(6) 0.029(3) Uani 1 1 d . . .
H73A H 0.7063 0.2908 0.5935 0.035 Uiso 1 1 calc R . .
H73B H 0.6665 0.3134 0.5292 0.035 Uiso 1 1 calc R . .
C732 C 0.7901(8) 0.3720(8) 0.5822(7) 0.045(3) Uani 1 1 d . . .
H73C H 0.8265 0.3903 0.6318 0.053 Uiso 1 1 calc R . .
H73D H 0.7860 0.4156 0.5692 0.053 Uiso 1 1 calc R . .
C733 C 0.8315(8) 0.3132(8) 0.5269(7) 0.043(3) Uani 1 1 d . . .
H73E H 0.8420 0.2730 0.5438 0.052 Uiso 1 1 calc R . .
H73F H 0.7905 0.2898 0.4791 0.052 Uiso 1 1 calc R . .
C734 C 0.9163(8) 0.3498(8) 0.5188(7) 0.045(3) Uani 1 1 d . . .
H73G H 0.9460 0.3108 0.4903 0.067 Uiso 1 1 calc R . .
H73H H 0.9534 0.3796 0.5670 0.067 Uiso 1 1 calc R . .
H73I H 0.9046 0.3829 0.4937 0.067 Uiso 1 1 calc R . .
C741 C 0.6860(9) 0.4079(7) 0.7099(6) 0.050(4) Uani 1 1 d D . .
H74A H 0.6542 0.4458 0.7382 0.061 Uiso 1 1 calc R . .
H74B H 0.7478 0.4326 0.7214 0.061 Uiso 1 1 calc R . .
C742 C 0.6813(8) 0.3448(7) 0.7361(6) 0.046(3) Uani 1 1 d D . .
H74C H 0.7125 0.3061 0.7081 0.055 Uiso 1 1 calc R . .
H74D H 0.6196 0.3209 0.7271 0.055 Uiso 1 1 calc R . .
C743 C 0.7213(10) 0.3739(9) 0.8169(7) 0.057(4) Uani 1 1 d . . .
H74E H 0.7842 0.3933 0.8247 0.068 Uiso 1 1 calc R . .
H74F H 0.6942 0.4166 0.8439 0.068 Uiso 1 1 calc R . .
C744 C 0.7103(12) 0.3162(10) 0.8472(9) 0.076(5) Uani 1 1 d . . .
H74G H 0.7438 0.2771 0.8256 0.114 Uiso 1 1 calc R . .
H74H H 0.6485 0.2934 0.8359 0.114 Uiso 1 1 calc R . .
H74I H 0.7314 0.3399 0.9001 0.114 Uiso 1 1 calc R . .
C811 C 0.8645(8) 0.4740(8) 0.2614(7) 0.049(3) Uani 1 1 d U . .
H81A H 0.9241 0.4704 0.2815 0.058 Uiso 1 1 calc R . .
H81B H 0.8682 0.5231 0.2571 0.058 Uiso 1 1 calc R . .
C812 C 0.8079(11) 0.4737(10) 0.3147(8) 0.072(4) Uani 1 1 d U . .
H81C H 0.7512 0.4858 0.2991 0.086 Uiso 1 1 calc R . .
H81D H 0.7967 0.4225 0.3138 0.086 Uiso 1 1 calc R . .
C813 C 0.8476(11) 0.5287(10) 0.3908(9) 0.084(5) Uani 1 1 d DU . .
H81E H 0.8016 0.5404 0.4194 0.101 Uiso 1 1 calc R . .
H81F H 0.8767 0.5761 0.3905 0.101 Uiso 1 1 calc R . .
C814 C 0.9138(15) 0.4944(13) 0.4255(14) 0.171(12) Uani 1 1 d DU . .
H81G H 0.8885 0.4423 0.4153 0.256 Uiso 1 1 calc R . .
H81H H 0.9291 0.5239 0.4783 0.256 Uiso 1 1 calc R . .
H81I H 0.9663 0.4951 0.4053 0.256 Uiso 1 1 calc R . .
C821 C 0.8361(9) 0.3348(8) 0.1863(9) 0.060(4) Uani 1 1 d U . .
H82A H 0.8155 0.2975 0.1354 0.072 Uiso 1 1 calc R . .
H82B H 0.7926 0.3261 0.2140 0.072 Uiso 1 1 calc R . .
C822 C 0.9209(12) 0.3168(10) 0.2166(11) 0.090(5) Uani 1 1 d DU . .
H82C H 0.9422 0.3502 0.2688 0.108 Uiso 1 1 calc R . .
H82D H 0.9664 0.3229 0.1896 0.108 Uiso 1 1 calc R . .
C823 C 0.8971(13) 0.2334(10) 0.2060(14) 0.110(7) Uani 1 1 d DU . .
H82E H 0.8456 0.2260 0.2266 0.132 Uiso 1 1 calc R . .
H82F H 0.8841 0.1994 0.1537 0.132 Uiso 1 1 calc R . .
C824 C 0.9767(17) 0.2172(16) 0.2461(17) 0.182(14) Uani 1 1 d DU . .
H82G H 1.0243 0.2277 0.2289 0.273 Uiso 1 1 calc R . .
H82H H 0.9676 0.1678 0.2389 0.273 Uiso 1 1 calc R . .
H82I H 0.9856 0.2466 0.2945 0.273 Uiso 1 1 calc R . .
C831 C 0.8959(14) 0.4286(9) 0.1422(10) 0.092(5) Uani 1 1 d U . .
H83A H 0.9559 0.4301 0.1660 0.111 Uiso 1 1 calc R . .
H83B H 0.8928 0.4794 0.1436 0.111 Uiso 1 1 calc R . .
C832 C 0.8801(16) 0.3738(11) 0.0636(11) 0.106(5) Uani 1 1 d U . .
H83C H 0.8200 0.3705 0.0387 0.127 Uiso 1 1 calc R . .
H83D H 0.8869 0.3230 0.0607 0.127 Uiso 1 1 calc R . .
C833 C 0.9465(16) 0.4014(13) 0.0261(13) 0.128(6) Uani 1 1 d DU . .
H83E H 0.9465 0.4552 0.0365 0.154 Uiso 1 1 calc R . .
H83F H 0.9293 0.3723 -0.0272 0.154 Uiso 1 1 calc R . .
C834 C 1.0398(18) 0.3915(18) 0.0542(17) 0.176(9) Uani 1 1 d DU . .
H83G H 1.0504 0.3426 0.0220 0.265 Uiso 1 1 calc R . .
H83H H 1.0446 0.3938 0.1036 0.265 Uiso 1 1 calc R . .
H83I H 1.0829 0.4319 0.0545 0.265 Uiso 1 1 calc R . .
C841 C 0.7395(9) 0.4104(8) 0.1534(9) 0.056(4) Uani 1 1 d . . .
H84A H 0.7217 0.3671 0.1055 0.067 Uiso 1 1 calc R . .
H84B H 0.7020 0.4016 0.1854 0.067 Uiso 1 1 calc R . .
C842 C 0.7235(11) 0.4800(9) 0.1435(9) 0.065(4) Uani 1 1 d . . .
H84C H 0.7591 0.4891 0.1104 0.078 Uiso 1 1 calc R . .
H84D H 0.7399 0.5240 0.1909 0.078 Uiso 1 1 calc R . .
C843 C 0.6256(14) 0.4692(11) 0.1108(10) 0.093(6) Uani 1 1 d . . .
H84E H 0.6113 0.5172 0.1109 0.112 Uiso 1 1 calc R . .
H84F H 0.5899 0.4531 0.1403 0.112 Uiso 1 1 calc R . .
C844 C 0.6047(13) 0.4056(11) 0.0285(10) 0.094(7) Uani 1 1 d . . .
H84G H 0.6448 0.4191 0.0011 0.141 Uiso 1 1 calc R . .
H84H H 0.5446 0.4024 0.0051 0.141 Uiso 1 1 calc R . .
H84I H 0.6120 0.3568 0.0293 0.141 Uiso 1 1 calc R . .


_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 N1 1.721(8) . ?
Mo1 O16 1.893(8) . ?
Mo1 O14 1.927(6) . ?
Mo1 O15 1.971(7) . ?
Mo1 O8 2.018(7) . ?
Mo1 O18 2.220(6) . ?
Mo2 O1 1.691(8) . ?
Mo2 O13 1.887(7) . ?
Mo2 O9 1.919(7) . ?
Mo2 O16 1.950(7) . ?
Mo2 O11 1.953(7) . ?
Mo2 O18 2.347(7) . ?
Mo3 O2 1.688(7) . ?
Mo3 O6 1.869(8) . ?
Mo3 O10 1.908(7) . ?
Mo3 O17 1.946(7) . ?
Mo3 O13 1.988(8) . ?
Mo3 O18 2.364(6) . ?
Mo4 O3 1.699(7) . ?
Mo4 O8 1.861(7) . ?
Mo4 O12 1.912(7) . ?
Mo4 O7 1.940(7) . ?
Mo4 O6 1.982(7) . ?
Mo4 O18 2.322(7) . ?
Mo5 O4 1.684(7) . ?
Mo5 O17 1.912(7) . ?
Mo5 O14 1.923(7) . ?
Mo5 O11 1.927(8) . ?
Mo5 O12 1.948(8) . ?
Mo5 O18 2.321(6) . ?
Mo6 O5 1.688(7) . ?
Mo6 O15 1.878(7) . ?
Mo6 O7 1.912(7) . ?
Mo6 O10 1.928(7) . ?
Mo6 O9 1.944(8) . ?
Mo6 O18 2.329(6) . ?
Mo7 N3 1.726(9) . ?
Mo7 O36 1.925(7) . ?
Mo7 O33 1.930(7) . ?
Mo7 O34 1.971(7) . ?
Mo7 O30 1.989(7) . ?
Mo7 O38 2.218(7) . ?
Mo8 O21 1.694(7) . ?
Mo8 O34 1.891(7) . ?
Mo8 O35 1.894(7) . ?
Mo8 O32 1.966(7) . ?
Mo8 O28 1.977(7) . ?
Mo8 O38 2.341(6) . ?
Mo9 O22 1.682(8) . ?
Mo9 O32 1.883(7) . ?
Mo9 O29 1.893(7) . ?
Mo9 O27 1.941(7) . ?
Mo9 O26 1.947(7) . ?
Mo9 O38 2.338(7) . ?
Mo10 O23 1.691(7) . ?
Mo10 O26 1.885(8) . ?
Mo10 O37 1.888(7) . ?
Mo10 O36 1.920(7) . ?
Mo10 O31 1.991(7) . ?
Mo10 O38 2.327(6) . ?
Mo11 O24 1.687(7) . ?
Mo11 O27 1.890(8) . ?
Mo11 O31 1.894(7) . ?
Mo11 O33 1.925(7) . ?
Mo11 O35 1.986(7) . ?
Mo11 O38 2.347(6) . ?
Mo12 O25 1.693(7) . ?
Mo12 O30 1.856(8) . ?
Mo12 O28 1.898(7) . ?
Mo12 O29 1.962(7) . ?
Mo12 O37 1.991(7) . ?
Mo12 O38 2.323(6) . ?
N1 C1 1.426(12) . ?
N2 C5 1.333(15) . ?
N2 C1 1.342(13) . ?
N3 C7 1.388(13) . ?
N4 C11 1.327(16) . ?
N4 C7 1.346(13) . ?
N5 C521 1.507(16) . ?
N5 C541 1.527(14) . ?
N5 C531 1.534(16) . ?
N5 C511 1.540(19) . ?
N6 C631 1.520(18) . ?
N6 C641 1.522(17) . ?
N6 C621 1.527(13) . ?
N6 C611 1.531(15) . ?
N7 C721 1.493(17) . ?
N7 C741 1.503(15) . ?
N7 C731 1.537(15) . ?
N7 C711 1.548(15) . ?
N8 C831 1.499(17) . ?
N8 C811 1.506(17) . ?
N8 C821 1.514(18) . ?
N8 C841 1.541(17) . ?
N9 C13 1.19(2) . ?
N10 C15 1.10(3) . ?
C1 C2 1.376(15) . ?
C2 C3 1.400(14) . ?
C2 C6 1.503(15) . ?
C3 C4 1.371(15) . ?
C4 C5 1.370(17) . ?
C7 C8 1.408(14) . ?
C8 C9 1.378(16) . ?
C8 C12 1.522(15) . ?
C9 C10 1.387(16) . ?
C10 C11 1.389(16) . ?
C13 C14 1.37(2) . ?
C15 C16 1.40(3) . ?
C511 C512 1.52(2) . ?
C512 C513 1.51(2) . ?
C513 C514 1.57(3) . ?
C521 C522 1.521(19) . ?
C522 C523 1.52(2) . ?
C523 C524 1.505(17) . ?
C531 C532 1.537(19) . ?
C532 C533 1.45(2) . ?
C533 C534 1.540(19) . ?
C541 C542 1.506(16) . ?
C542 C543 1.538(17) . ?
C543 C544 1.52(2) . ?
C611 C612 1.509(17) . ?
C612 C613 1.48(2) . ?
C613 C614 1.529(10) . ?
C621 C622 1.512(16) . ?
C622 C623 1.519(15) . ?
C623 C624 1.532(17) . ?
C631 C632 1.50(2) . ?
C632 C633 1.52(2) . ?
C633 C634 1.51(2) . ?
C641 C642 1.49(2) . ?
C642 C643 1.51(2) . ?
C643 C644 1.527(10) . ?
C711 C712 1.536(17) . ?
C712 C713 1.574(17) . ?
C713 C714 1.53(2) . ?
C721 C722 1.515(17) . ?
C722 C723 1.511(19) . ?
C723 C724 1.550(18) . ?
C731 C732 1.507(15) . ?
C732 C733 1.553(18) . ?
C733 C734 1.509(17) . ?
C741 C742 1.515(9) . ?
C742 C743 1.523(17) . ?
C743 C744 1.48(2) . ?
C811 C812 1.506(19) . ?
C812 C813 1.49(2) . ?
C813 C814 1.529(10) . ?
C821 C822 1.52(2) . ?
C822 C823 1.554(10) . ?
C823 C824 1.523(10) . ?
C831 C832 1.51(2) . ?
C832 C833 1.55(3) . ?
C833 C834 1.559(10) . ?
C841 C842 1.492(19) . ?
C842 C843 1.55(2) . ?
C843 C844 1.62(3) . ?

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
N1 Mo1 O16 101.5(3) . . ?
N1 Mo1 O14 102.6(3) . . ?
O16 Mo1 O14 90.8(3) . . ?
N1 Mo1 O15 101.8(3) . . ?
O16 Mo1 O15 88.8(3) . . ?
O14 Mo1 O15 155.1(3) . . ?
N1 Mo1 O8 101.9(3) . . ?
O16 Mo1 O8 156.5(3) . . ?
O14 Mo1 O8 85.6(3) . . ?
O15 Mo1 O8 84.9(3) . . ?
N1 Mo1 O18 178.5(3) . . ?
O16 Mo1 O18 79.8(3) . . ?
O14 Mo1 O18 78.1(3) . . ?
O15 Mo1 O18 77.3(3) . . ?
O8 Mo1 O18 76.8(3) . . ?
O1 Mo2 O13 102.7(4) . . ?
O1 Mo2 O9 104.7(3) . . ?
O13 Mo2 O9 89.5(3) . . ?
O1 Mo2 O16 103.5(3) . . ?
O13 Mo2 O16 153.7(3) . . ?
O9 Mo2 O16 86.1(3) . . ?
O1 Mo2 O11 102.8(3) . . ?
O13 Mo2 O11 87.3(3) . . ?
O9 Mo2 O11 152.4(3) . . ?
O16 Mo2 O11 84.8(3) . . ?
O1 Mo2 O18 178.3(3) . . ?
O13 Mo2 O18 78.3(3) . . ?
O9 Mo2 O18 76.7(3) . . ?
O16 Mo2 O18 75.5(3) . . ?
O11 Mo2 O18 75.9(3) . . ?
O2 Mo3 O6 104.9(4) . . ?
O2 Mo3 O10 103.4(3) . . ?
O6 Mo3 O10 89.1(3) . . ?
O2 Mo3 O17 103.7(3) . . ?
O6 Mo3 O17 87.4(3) . . ?
O10 Mo3 O17 152.7(3) . . ?
O2 Mo3 O13 102.0(4) . . ?
O6 Mo3 O13 153.0(3) . . ?
O10 Mo3 O13 86.4(3) . . ?
O17 Mo3 O13 84.6(3) . . ?
O2 Mo3 O18 178.0(4) . . ?
O6 Mo3 O18 77.1(3) . . ?
O10 Mo3 O18 76.9(3) . . ?
O17 Mo3 O18 75.9(2) . . ?
O13 Mo3 O18 76.0(3) . . ?
O3 Mo4 O8 103.5(3) . . ?
O3 Mo4 O12 103.3(3) . . ?
O8 Mo4 O12 90.6(3) . . ?
O3 Mo4 O7 103.6(3) . . ?
O8 Mo4 O7 88.6(3) . . ?
O12 Mo4 O7 152.4(3) . . ?
O3 Mo4 O6 103.0(3) . . ?
O8 Mo4 O6 153.4(3) . . ?
O12 Mo4 O6 84.7(3) . . ?
O7 Mo4 O6 83.8(3) . . ?
O3 Mo4 O18 179.1(3) . . ?
O8 Mo4 O18 77.4(3) . . ?
O12 Mo4 O18 76.8(3) . . ?
O7 Mo4 O18 76.2(3) . . ?
O6 Mo4 O18 76.1(3) . . ?
O4 Mo5 O17 103.4(3) . . ?
O4 Mo5 O14 103.2(3) . . ?
O17 Mo5 O14 153.3(3) . . ?
O4 Mo5 O11 103.3(4) . . ?
O17 Mo5 O11 88.1(3) . . ?
O14 Mo5 O11 87.6(3) . . ?
O4 Mo5 O12 103.6(4) . . ?
O17 Mo5 O12 85.9(3) . . ?
O14 Mo5 O12 86.2(3) . . ?
O11 Mo5 O12 153.1(3) . . ?
O4 Mo5 O18 178.9(3) . . ?
O17 Mo5 O18 77.6(3) . . ?
O14 Mo5 O18 75.7(2) . . ?
O11 Mo5 O18 77.0(3) . . ?
O12 Mo5 O18 76.1(3) . . ?
O5 Mo6 O15 103.1(3) . . ?
O5 Mo6 O7 103.1(4) . . ?
O15 Mo6 O7 89.1(3) . . ?
O5 Mo6 O10 103.2(3) . . ?
O15 Mo6 O10 153.8(3) . . ?
O7 Mo6 O10 86.2(3) . . ?
O5 Mo6 O9 103.8(4) . . ?
O15 Mo6 O9 86.2(3) . . ?
O7 Mo6 O9 153.1(3) . . ?
O10 Mo6 O9 86.4(3) . . ?
O5 Mo6 O18 179.3(4) . . ?
O15 Mo6 O18 76.4(3) . . ?
O7 Mo6 O18 76.5(3) . . ?
O10 Mo6 O18 77.4(3) . . ?
O9 Mo6 O18 76.7(3) . . ?
N3 Mo7 O36 101.9(4) . . ?
N3 Mo7 O33 102.6(4) . . ?
O36 Mo7 O33 89.8(3) . . ?
N3 Mo7 O34 100.8(4) . . ?
O36 Mo7 O34 157.1(3) . . ?
O33 Mo7 O34 88.0(3) . . ?
N3 Mo7 O30 101.1(4) . . ?
O36 Mo7 O30 87.6(3) . . ?
O33 Mo7 O30 156.2(3) . . ?
O34 Mo7 O30 85.3(3) . . ?
N3 Mo7 O38 178.0(3) . . ?
O36 Mo7 O38 78.8(3) . . ?
O33 Mo7 O38 79.3(3) . . ?
O34 Mo7 O38 78.4(3) . . ?
O30 Mo7 O38 77.0(3) . . ?
O21 Mo8 O34 103.3(4) . . ?
O21 Mo8 O35 105.0(3) . . ?
O34 Mo8 O35 91.3(3) . . ?
O21 Mo8 O32 103.9(4) . . ?
O34 Mo8 O32 152.4(3) . . ?
O35 Mo8 O32 86.5(3) . . ?
O21 Mo8 O28 101.6(3) . . ?
O34 Mo8 O28 86.1(3) . . ?
O35 Mo8 O28 153.1(3) . . ?
O32 Mo8 O28 83.7(3) . . ?
O21 Mo8 O38 177.2(3) . . ?
O34 Mo8 O38 76.9(3) . . ?
O35 Mo8 O38 77.7(2) . . ?
O32 Mo8 O38 75.8(2) . . ?
O28 Mo8 O38 75.6(2) . . ?
O22 Mo9 O32 103.8(3) . . ?
O22 Mo9 O29 103.0(3) . . ?
O32 Mo9 O29 89.4(3) . . ?
O22 Mo9 O27 103.8(4) . . ?
O32 Mo9 O27 86.7(3) . . ?
O29 Mo9 O27 153.1(3) . . ?
O22 Mo9 O26 103.3(4) . . ?
O32 Mo9 O26 152.9(3) . . ?
O29 Mo9 O26 86.1(3) . . ?
O27 Mo9 O26 85.4(3) . . ?
O22 Mo9 O38 178.9(3) . . ?
O32 Mo9 O38 77.3(3) . . ?
O29 Mo9 O38 77.2(3) . . ?
O27 Mo9 O38 76.0(3) . . ?
O26 Mo9 O38 75.6(3) . . ?
O23 Mo10 O26 103.2(4) . . ?
O23 Mo10 O37 103.4(4) . . ?
O26 Mo10 O37 89.6(3) . . ?
O23 Mo10 O36 103.6(4) . . ?
O26 Mo10 O36 152.9(3) . . ?
O37 Mo10 O36 87.9(3) . . ?
O23 Mo10 O31 102.9(4) . . ?
O26 Mo10 O31 85.5(3) . . ?
O37 Mo10 O31 153.7(3) . . ?
O36 Mo10 O31 84.9(3) . . ?
O23 Mo10 O38 179.1(3) . . ?
O26 Mo10 O38 77.0(3) . . ?
O37 Mo10 O38 77.5(3) . . ?
O36 Mo10 O38 76.2(3) . . ?
O31 Mo10 O38 76.2(2) . . ?
O24 Mo11 O27 103.4(4) . . ?
O24 Mo11 O31 104.0(3) . . ?
O27 Mo11 O31 89.1(3) . . ?
O24 Mo11 O33 103.6(4) . . ?
O27 Mo11 O33 152.6(3) . . ?
O31 Mo11 O33 88.6(3) . . ?
O24 Mo11 O35 102.7(3) . . ?
O27 Mo11 O35 84.6(3) . . ?
O31 Mo11 O35 153.3(3) . . ?
O33 Mo11 O35 85.3(3) . . ?
O24 Mo11 O38 178.6(3) . . ?
O27 Mo11 O38 76.6(3) . . ?
O31 Mo11 O38 77.4(3) . . ?
O33 Mo11 O38 76.2(3) . . ?
O35 Mo11 O38 75.9(2) . . ?
O25 Mo12 O30 103.8(4) . . ?
O25 Mo12 O28 103.7(3) . . ?
O30 Mo12 O28 90.0(3) . . ?
O25 Mo12 O29 102.9(4) . . ?
O30 Mo12 O29 152.9(3) . . ?
O28 Mo12 O29 87.9(3) . . ?
O25 Mo12 O37 103.2(3) . . ?
O30 Mo12 O37 85.8(3) . . ?
O28 Mo12 O37 153.1(3) . . ?
O29 Mo12 O37 84.0(3) . . ?
O25 Mo12 O38 178.7(4) . . ?
O30 Mo12 O38 76.9(3) . . ?
O28 Mo12 O38 77.4(3) . . ?
O29 Mo12 O38 76.3(3) . . ?
O37 Mo12 O38 75.7(3) . . ?
Mo3 O6 Mo4 117.5(3) . . ?
Mo6 O7 Mo4 117.2(4) . . ?
Mo4 O8 Mo1 114.2(4) . . ?
Mo2 O9 Mo6 117.0(3) . . ?
Mo3 O10 Mo6 117.2(3) . . ?
Mo5 O11 Mo2 116.9(4) . . ?
Mo4 O12 Mo5 116.9(3) . . ?
Mo2 O13 Mo3 116.7(4) . . ?
Mo5 O14 Mo1 114.8(3) . . ?
Mo6 O15 Mo1 115.1(3) . . ?
Mo1 O16 Mo2 114.6(3) . . ?
Mo5 O17 Mo3 117.1(3) . . ?
Mo1 O18 Mo5 91.1(2) . . ?
Mo1 O18 Mo4 91.6(2) . . ?
Mo5 O18 Mo4 90.2(2) . . ?
Mo1 O18 Mo6 91.1(2) . . ?
Mo5 O18 Mo6 177.7(3) . . ?
Mo4 O18 Mo6 90.0(2) . . ?
Mo1 O18 Mo2 90.1(2) . . ?
Mo5 O18 Mo2 90.2(2) . . ?
Mo4 O18 Mo2 178.2(3) . . ?
Mo6 O18 Mo2 89.6(2) . . ?
Mo1 O18 Mo3 179.0(3) . . ?
Mo5 O18 Mo3 89.3(2) . . ?
Mo4 O18 Mo3 89.3(2) . . ?
Mo6 O18 Mo3 88.5(2) . . ?
Mo2 O18 Mo3 88.9(2) . . ?
Mo10 O26 Mo9 117.9(4) . . ?
Mo11 O27 Mo9 118.2(4) . . ?
Mo12 O28 Mo8 116.8(3) . . ?
Mo9 O29 Mo12 116.7(4) . . ?
Mo12 O30 Mo7 115.0(4) . . ?
Mo11 O31 Mo10 116.4(3) . . ?
Mo9 O32 Mo8 117.5(3) . . ?
Mo11 O33 Mo7 114.1(3) . . ?
Mo8 O34 Mo7 114.0(4) . . ?
Mo8 O35 Mo11 116.7(3) . . ?
Mo10 O36 Mo7 114.4(3) . . ?
Mo10 O37 Mo12 116.4(3) . . ?
Mo7 O38 Mo12 91.1(2) . . ?
Mo7 O38 Mo10 90.6(2) . . ?
Mo12 O38 Mo10 90.3(2) . . ?
Mo7 O38 Mo9 179.3(4) . . ?
Mo12 O38 Mo9 89.5(2) . . ?
Mo10 O38 Mo9 89.5(2) . . ?
Mo7 O38 Mo8 90.5(2) . . ?
Mo12 O38 Mo8 90.1(2) . . ?
Mo10 O38 Mo8 178.8(3) . . ?
Mo9 O38 Mo8 89.4(2) . . ?
Mo7 O38 Mo11 90.2(2) . . ?
Mo12 O38 Mo11 178.7(3) . . ?
Mo10 O38 Mo11 89.9(2) . . ?
Mo9 O38 Mo11 89.1(2) . . ?
Mo8 O38 Mo11 89.6(2) . . ?
C1 N1 Mo1 177.9(8) . . ?
C5 N2 C1 115.9(9) . . ?
C7 N3 Mo7 176.5(8) . . ?
C11 N4 C7 115.7(10) . . ?
C521 N5 C541 111.8(10) . . ?
C521 N5 C531 110.6(11) . . ?
C541 N5 C531 106.5(9) . . ?
C521 N5 C511 106.8(9) . . ?
C541 N5 C511 110.5(10) . . ?
C531 N5 C511 110.7(12) . . ?
C631 N6 C641 106.8(9) . . ?
C631 N6 C621 110.7(10) . . ?
C641 N6 C621 110.0(9) . . ?
C631 N6 C611 111.3(10) . . ?
C641 N6 C611 111.5(11) . . ?
C621 N6 C611 106.5(8) . . ?
C721 N7 C741 107.1(10) . . ?
C721 N7 C731 112.5(9) . . ?
C741 N7 C731 113.8(10) . . ?
C721 N7 C711 110.4(10) . . ?
C741 N7 C711 109.4(9) . . ?
C731 N7 C711 103.7(9) . . ?
C831 N8 C811 105.4(10) . . ?
C831 N8 C821 111.0(12) . . ?
C811 N8 C821 112.2(11) . . ?
C831 N8 C841 111.5(13) . . ?
C811 N8 C841 111.4(11) . . ?
C821 N8 C841 105.4(9) . . ?
N2 C1 C2 124.7(9) . . ?
N2 C1 N1 114.6(9) . . ?
C2 C1 N1 120.7(9) . . ?
C1 C2 C3 117.4(9) . . ?
C1 C2 C6 122.3(9) . . ?
C3 C2 C6 120.3(10) . . ?
C4 C3 C2 118.7(10) . . ?
C5 C4 C3 118.9(10) . . ?
N2 C5 C4 124.2(10) . . ?
N4 C7 N3 114.5(9) . . ?
N4 C7 C8 124.5(10) . . ?
N3 C7 C8 121.0(9) . . ?
C9 C8 C7 118.0(10) . . ?
C9 C8 C12 121.8(10) . . ?
C7 C8 C12 120.3(10) . . ?
C8 C9 C10 118.2(11) . . ?
C9 C10 C11 119.3(11) . . ?
N4 C11 C10 124.2(11) . . ?
N9 C13 C14 179.1(19) . . ?
N10 C15 C16 169(4) . . ?
C512 C511 N5 115.9(12) . . ?
C513 C512 C511 109.2(13) . . ?
C512 C513 C514 111.5(15) . . ?
N5 C521 C522 115.8(10) . . ?
C523 C522 C521 110.0(10) . . ?
C524 C523 C522 115.2(13) . . ?
N5 C531 C532 114.3(11) . . ?
C533 C532 C531 110.9(12) . . ?
C532 C533 C534 111.7(14) . . ?
C542 C541 N5 114.3(9) . . ?
C541 C542 C543 110.7(10) . . ?
C544 C543 C542 114.9(13) . . ?
C612 C611 N6 114.4(10) . . ?
C613 C612 C611 113.9(13) . . ?
C612 C613 C614 110.8(17) . . ?
C622 C621 N6 116.5(9) . . ?
C621 C622 C623 110.2(9) . . ?
C622 C623 C624 112.1(10) . . ?
C632 C631 N6 114.4(10) . . ?
C631 C632 C633 113.9(11) . . ?
C634 C633 C632 114.3(12) . . ?
C642 C641 N6 116.9(10) . . ?
C641 C642 C643 109.2(12) . . ?
C642 C643 C644 115.4(15) . . ?
C712 C711 N7 115.5(10) . . ?
C711 C712 C713 108.4(11) . . ?
C714 C713 C712 107.3(12) . . ?
N7 C721 C722 117.3(11) . . ?
C723 C722 C721 110.6(11) . . ?
C722 C723 C724 113.6(12) . . ?
C732 C731 N7 113.3(10) . . ?
C731 C732 C733 107.7(11) . . ?
C734 C733 C732 110.9(11) . . ?
N7 C741 C742 116.8(10) . . ?
C741 C742 C743 111.4(11) . . ?
C744 C743 C742 113.7(13) . . ?
C812 C811 N8 115.6(10) . . ?
C813 C812 C811 113.1(12) . . ?
C812 C813 C814 109.1(18) . . ?
N8 C821 C822 119.8(11) . . ?
C821 C822 C823 104.7(13) . . ?
C824 C823 C822 105.9(18) . . ?
N8 C831 C832 116.1(14) . . ?
C831 C832 C833 108.9(16) . . ?
C832 C833 C834 110(2) . . ?
C842 C841 N8 114.9(11) . . ?
C841 C842 C843 108.3(13) . . ?
C842 C843 C844 108.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.449
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.247
####################################################################### 
# 
# 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_Mo6-3Py
_database_code_depnum_ccdc_archive 'CCDC 963551'
_audit_update_record             
;
2013-09-27 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.50 H38 Mo3 N2 O9'
_chemical_formula_weight         720.33

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   19.306(4)
_cell_length_b                   15.312(3)
_cell_length_c                   20.714(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.82(3)
_cell_angle_gamma                90.00
_cell_volume                     5415.6(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18453
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_T_max  0.7189
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_reflns_number            22329
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5241
_reflns_number_gt                4251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_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)+(0.0742P)²+10.8269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00058(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5241
_refine_ls_number_parameters     325
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63650(4) 0.40063(5) 0.31318(4) 0.0705(2) Uani 1 1 d . . .
Mo2 Mo 0.5000 0.54828(6) 0.2500 0.0742(3) Uani 1 2 d S . .
Mo3 Mo 0.49538(5) 0.40097(5) 0.36036(4) 0.0763(2) Uani 1 1 d . . .
Mo4 Mo 0.5000 0.24934(5) 0.2500 0.0731(3) Uani 1 2 d S . .
O1 O 0.6089(3) 0.2783(3) 0.3018(3) 0.0731(15) Uani 1 1 d . . .
O2 O 0.6111(3) 0.5218(3) 0.3032(3) 0.0780(15) Uani 1 1 d . . .
O3 O 0.6058(3) 0.3997(4) 0.3908(3) 0.0791(15) Uani 1 1 d . . .
O4 O 0.4958(4) 0.2789(4) 0.3381(3) 0.0808(16) Uani 1 1 d . . .
O5 O 0.4949(4) 0.5215(4) 0.3391(3) 0.0825(16) Uani 1 1 d . . .
O6 O 0.4920(5) 0.3994(6) 0.4389(4) 0.115(2) Uani 1 1 d . . .
O7 O 0.6148(3) 0.4008(4) 0.2127(4) 0.0794(15) Uani 1 1 d . . .
O8 O 0.7350(3) 0.3986(5) 0.3590(4) 0.100(2) Uani 1 1 d . . .
O9 O 0.5000 0.1394(4) 0.2500 0.097(3) Uani 1 2 d S . .
O10 O 0.5000 0.4035(4) 0.2500 0.0533(13) Uani 1 2 d S . .
N1 N 0.5000 0.6594(6) 0.2500 0.108(5) Uani 1 2 d SDU . .
C1 C 0.512(2) 0.7505(9) 0.2513(17) 0.100(7) Uani 0.50 1 d PDU A -1
C2 C 0.5844(19) 0.799(2) 0.294(2) 0.120(8) Uani 0.50 1 d PDU A -1
H2 H 0.6298 0.7691 0.3254 0.144 Uiso 0.50 1 calc PR A -1
N2 N 0.5856(17) 0.884(2) 0.289(2) 0.156(11) Uani 0.50 1 d PDU A -1
C3 C 0.5236(17) 0.9297(15) 0.249(2) 0.138(9) Uani 0.50 1 d PDU A -1
H3 H 0.5275 0.9903 0.2508 0.166 Uiso 0.50 1 calc PR A -1
C4 C 0.447(2) 0.889(2) 0.200(3) 0.164(14) Uani 0.50 1 d PDU A -1
H4 H 0.4028 0.9234 0.1715 0.197 Uiso 0.50 1 calc PR A -1
C5 C 0.4431(17) 0.799(2) 0.199(2) 0.133(11) Uani 0.50 1 d PDU A -1
H5 H 0.3981 0.7704 0.1659 0.160 Uiso 0.50 1 calc PR A -1
N3 N 0.2730(5) 0.5854(6) 0.3682(5) 0.109(2) Uani 1 1 d U . .
C11 C 0.2820(8) 0.4878(8) 0.3785(7) 0.131(4) Uani 1 1 d DU . .
H11A H 0.2303 0.4623 0.3603 0.157 Uiso 1 1 calc R . .
H11B H 0.3047 0.4655 0.3487 0.157 Uiso 1 1 calc R . .
C12 C 0.3298(9) 0.4582(7) 0.4531(7) 0.140(5) Uani 1 1 d DU . .
H12A H 0.3132 0.4875 0.4850 0.167 Uiso 1 1 calc R . .
H12B H 0.3841 0.4735 0.4689 0.167 Uiso 1 1 calc R . .
C13 C 0.3232(12) 0.3598(8) 0.4595(9) 0.160(7) Uani 1 1 d DU . .
H13A H 0.2685 0.3438 0.4318 0.192 Uiso 1 1 calc R . .
H13B H 0.3511 0.3315 0.4366 0.192 Uiso 1 1 calc R . .
C14 C 0.3530(15) 0.3241(13) 0.5338(10) 0.217(11) Uani 1 1 d DU . .
H14A H 0.3441 0.2622 0.5311 0.325 Uiso 1 1 calc R . .
H14B H 0.3262 0.3513 0.5576 0.325 Uiso 1 1 calc R . .
H14C H 0.4082 0.3355 0.5612 0.325 Uiso 1 1 calc R . .
C21 C 0.2441(8) 0.6272(8) 0.4175(8) 0.131(4) Uani 1 1 d DU . .
H21A H 0.2859 0.6252 0.4674 0.158 Uiso 1 1 calc R . .
H21B H 0.2327 0.6882 0.4040 0.158 Uiso 1 1 calc R . .
C22 C 0.1744(9) 0.5867(10) 0.4152(9) 0.147(5) Uani 1 1 d DU . .
H22A H 0.1875 0.5280 0.4347 0.176 Uiso 1 1 calc R . .
H22B H 0.1345 0.5822 0.3647 0.176 Uiso 1 1 calc R . .
C23 C 0.1407(10) 0.6370(10) 0.4582(8) 0.154(6) Uani 1 1 d DU . .
H23A H 0.1811 0.6417 0.5085 0.185 Uiso 1 1 calc R . .
H23B H 0.1279 0.6957 0.4386 0.185 Uiso 1 1 calc R . .
C24 C 0.0705(12) 0.5982(16) 0.4574(12) 0.232(11) Uani 1 1 d DU . .
H24A H 0.0563 0.6305 0.4868 0.348 Uiso 1 1 calc R . .
H24B H 0.0812 0.5417 0.4745 0.348 Uiso 1 1 calc R . .
H24C H 0.0301 0.5981 0.4105 0.348 Uiso 1 1 calc R . .
C31 C 0.2131(9) 0.6094(11) 0.2866(7) 0.153(5) Uani 1 1 d DU . .
H31A H 0.1622 0.5861 0.2761 0.184 Uiso 1 1 calc R . .
H31B H 0.2082 0.6725 0.2828 0.184 Uiso 1 1 calc R . .
C32 C 0.2324(11) 0.5783(13) 0.2302(8) 0.167(6) Uani 1 1 d DU . .
H32A H 0.2345 0.5150 0.2306 0.200 Uiso 1 1 calc R . .
H32B H 0.2831 0.6007 0.2390 0.200 Uiso 1 1 calc R . .
C33 C 0.1681(13) 0.6111(18) 0.1559(8) 0.232(10) Uani 1 1 d DU . .
H33A H 0.1227 0.5735 0.1411 0.278 Uiso 1 1 calc R . .
H33B H 0.1526 0.6692 0.1630 0.278 Uiso 1 1 calc R . .
C34 C 0.188(2) 0.615(2) 0.0955(13) 0.345(18) Uani 1 1 d DU . .
H34A H 0.1414 0.6253 0.0504 0.517 Uiso 1 1 calc R . .
H34B H 0.2114 0.5608 0.0925 0.517 Uiso 1 1 calc R . .
H34C H 0.2245 0.6619 0.1040 0.517 Uiso 1 1 calc R . .
C41 C 0.3521(9) 0.6245(8) 0.3844(10) 0.150(5) Uani 1 1 d DU . .
H41A H 0.3882 0.6148 0.4355 0.180 Uiso 1 1 calc R . .
H41B H 0.3722 0.5931 0.3559 0.180 Uiso 1 1 calc R . .
C42 C 0.3517(9) 0.7180(9) 0.3690(13) 0.191(7) Uani 1 1 d DU . .
H42A H 0.3295 0.7501 0.3953 0.229 Uiso 1 1 calc R . .
H42B H 0.3189 0.7282 0.3172 0.229 Uiso 1 1 calc R . .
C43 C 0.4351(12) 0.7519(12) 0.3915(17) 0.241(10) Uani 1 1 d DU . .
H43A H 0.4679 0.7405 0.4431 0.289 Uiso 1 1 calc R . .
H43B H 0.4568 0.7198 0.3648 0.289 Uiso 1 1 calc R . .
C44 C 0.4373(17) 0.8472(12) 0.3776(19) 0.257(13) Uani 1 1 d DU . .
H44A H 0.4883 0.8644 0.3932 0.385 Uiso 1 1 calc R . .
H44B H 0.4165 0.8781 0.4026 0.385 Uiso 1 1 calc R . .
H44C H 0.4084 0.8581 0.3284 0.385 Uiso 1 1 calc R . .


_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 O8 1.683(6) . ?
Mo1 O2 1.905(6) . ?
Mo1 O7 1.921(7) . ?
Mo1 O1 1.931(5) . ?
Mo1 O3 1.956(6) . ?
Mo1 O10 2.3324(10) . ?
Mo2 N1 1.702(10) . ?
Mo2 O5 1.938(6) 2_655 ?
Mo2 O5 1.938(6) . ?
Mo2 O2 1.942(6) 2_655 ?
Mo2 O2 1.942(6) . ?
Mo2 O10 2.218(6) . ?
Mo3 O6 1.659(7) . ?
Mo3 O5 1.896(6) . ?
Mo3 O3 1.921(6) . ?
Mo3 O4 1.926(6) . ?
Mo3 O7 1.952(6) 2_655 ?
Mo3 O10 2.3293(9) . ?
Mo4 O9 1.684(7) . ?
Mo4 O1 1.914(6) . ?
Mo4 O1 1.914(6) 2_655 ?
Mo4 O4 1.918(7) 2_655 ?
Mo4 O4 1.918(7) . ?
Mo4 O10 2.360(6) . ?
O7 Mo3 1.952(6) 2_655 ?
O10 Mo3 2.3293(9) 2_655 ?
O10 Mo1 2.3324(11) 2_655 ?
N1 C1 1.412(19) . ?
N1 C1 1.412(19) 2_655 ?
C1 C2 1.46(4) . ?
C1 C5 1.47(4) . ?
C2 N2 1.31(5) . ?
N2 C3 1.30(4) . ?
C3 C4 1.49(5) . ?
C4 C5 1.38(5) . ?
N3 C11 1.508(15) . ?
N3 C21 1.517(15) . ?
N3 C41 1.524(18) . ?
N3 C31 1.583(15) . ?
C11 C12 1.455(13) . ?
C12 C13 1.523(14) . ?
C13 C14 1.474(16) . ?
C21 C22 1.461(15) . ?
C22 C23 1.533(14) . ?
C23 C24 1.474(17) . ?
C31 C32 1.461(14) . ?
C32 C33 1.542(16) . ?
C33 C34 1.475(14) . ?
C41 C42 1.467(14) . ?
C42 C43 1.542(16) . ?
C43 C44 1.493(16) . ?

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
O8 Mo1 O2 104.2(3) . . ?
O8 Mo1 O7 103.2(3) . . ?
O2 Mo1 O7 88.1(3) . . ?
O8 Mo1 O1 103.0(3) . . ?
O2 Mo1 O1 152.7(2) . . ?
O7 Mo1 O1 87.8(3) . . ?
O8 Mo1 O3 103.4(3) . . ?
O2 Mo1 O3 86.3(3) . . ?
O7 Mo1 O3 153.3(2) . . ?
O1 Mo1 O3 85.4(3) . . ?
O8 Mo1 O10 179.8(3) . . ?
O2 Mo1 O10 75.8(2) . . ?
O7 Mo1 O10 76.94(17) . . ?
O1 Mo1 O10 77.0(2) . . ?
O3 Mo1 O10 76.42(16) . . ?
N1 Mo2 O5 102.23(16) . 2_655 ?
N1 Mo2 O5 102.23(16) . . ?
O5 Mo2 O5 155.5(3) 2_655 . ?
N1 Mo2 O2 102.06(15) . 2_655 ?
O5 Mo2 O2 87.0(3) 2_655 2_655 ?
O5 Mo2 O2 87.9(3) . 2_655 ?
N1 Mo2 O2 102.06(15) . . ?
O5 Mo2 O2 87.9(3) 2_655 . ?
O5 Mo2 O2 87.0(3) . . ?
O2 Mo2 O2 155.9(3) 2_655 . ?
N1 Mo2 O10 180.000(2) . . ?
O5 Mo2 O10 77.77(16) 2_655 . ?
O5 Mo2 O10 77.77(16) . . ?
O2 Mo2 O10 77.94(15) 2_655 . ?
O2 Mo2 O10 77.94(15) . . ?
O6 Mo3 O5 104.1(4) . . ?
O6 Mo3 O3 102.9(4) . . ?
O5 Mo3 O3 88.3(3) . . ?
O6 Mo3 O4 103.1(4) . . ?
O5 Mo3 O4 152.7(3) . . ?
O3 Mo3 O4 86.6(3) . . ?
O6 Mo3 O7 103.5(4) . 2_655 ?
O5 Mo3 O7 86.3(3) . 2_655 ?
O3 Mo3 O7 153.6(3) . 2_655 ?
O4 Mo3 O7 86.4(3) . 2_655 ?
O6 Mo3 O10 179.9(4) . . ?
O5 Mo3 O10 75.8(2) . . ?
O3 Mo3 O10 77.14(18) . . ?
O4 Mo3 O10 77.0(2) . . ?
O7 Mo3 O10 76.45(19) 2_655 . ?
O9 Mo4 O1 103.39(14) . . ?
O9 Mo4 O1 103.39(14) . 2_655 ?
O1 Mo4 O1 153.2(3) . 2_655 ?
O9 Mo4 O4 103.67(16) . 2_655 ?
O1 Mo4 O4 87.5(3) . 2_655 ?
O1 Mo4 O4 86.3(3) 2_655 2_655 ?
O9 Mo4 O4 103.67(16) . . ?
O1 Mo4 O4 86.3(3) . . ?
O1 Mo4 O4 87.5(3) 2_655 . ?
O4 Mo4 O4 152.7(3) 2_655 . ?
O9 Mo4 O10 180.000(1) . . ?
O1 Mo4 O10 76.61(14) . . ?
O1 Mo4 O10 76.61(14) 2_655 . ?
O4 Mo4 O10 76.33(16) 2_655 . ?
O4 Mo4 O10 76.33(16) . . ?
Mo4 O1 Mo1 117.5(2) . . ?
Mo1 O2 Mo2 115.2(3) . . ?
Mo3 O3 Mo1 116.4(3) . . ?
Mo4 O4 Mo3 117.6(3) . . ?
Mo3 O5 Mo2 115.5(3) . . ?
Mo1 O7 Mo3 116.6(3) . 2_655 ?
Mo2 O10 Mo3 90.93(15) . 2_655 ?
Mo2 O10 Mo3 90.93(15) . . ?
Mo3 O10 Mo3 178.1(3) 2_655 . ?
Mo2 O10 Mo1 91.06(15) . 2_655 ?
Mo3 O10 Mo1 89.99(4) 2_655 2_655 ?
Mo3 O10 Mo1 89.98(4) . 2_655 ?
Mo2 O10 Mo1 91.06(15) . . ?
Mo3 O10 Mo1 89.98(4) 2_655 . ?
Mo3 O10 Mo1 89.99(4) . . ?
Mo1 O10 Mo1 177.9(3) 2_655 . ?
Mo2 O10 Mo4 180.0 . . ?
Mo3 O10 Mo4 89.07(15) 2_655 . ?
Mo3 O10 Mo4 89.07(15) . . ?
Mo1 O10 Mo4 88.94(15) 2_655 . ?
Mo1 O10 Mo4 88.94(15) . . ?
C1 N1 C1 18(3) . 2_655 ?
C1 N1 Mo2 170.9(13) . . ?
C1 N1 Mo2 170.9(13) 2_655 . ?
N1 C1 C2 128(3) . . ?
N1 C1 C5 114(3) . . ?
C2 C1 C5 118.1(16) . . ?
N2 C2 C1 120(3) . . ?
C3 N2 C2 123(3) . . ?
N2 C3 C4 123(2) . . ?
C5 C4 C3 117(3) . . ?
C4 C5 C1 118(3) . . ?
C11 N3 C21 112.1(11) . . ?
C11 N3 C41 108.7(9) . . ?
C21 N3 C41 109.4(10) . . ?
C11 N3 C31 111.1(10) . . ?
C21 N3 C31 107.8(8) . . ?
C41 N3 C31 107.5(13) . . ?
C12 C11 N3 115.7(10) . . ?
C11 C12 C13 111.3(11) . . ?
C14 C13 C12 116.7(13) . . ?
C22 C21 N3 114.9(11) . . ?
C21 C22 C23 113.7(13) . . ?
C24 C23 C22 115.5(16) . . ?
C32 C31 N3 116.5(11) . . ?
C31 C32 C33 107.7(12) . . ?
C34 C33 C32 116.9(17) . . ?
C42 C41 N3 115.6(11) . . ?
C41 C42 C43 111.3(13) . . ?
C44 C43 C42 113.0(17) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_Mo6-4Py
_database_code_depnum_ccdc_archive 'CCDC 963552'
_audit_update_record             
;
2013-09-27 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H76 Mo6 N4 O18'
_chemical_formula_weight         1440.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   16.934(3)
_cell_length_b                   20.054(4)
_cell_length_c                   32.431(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11014(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    39607
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5776
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_T_max  0.7980
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         "Rotating Anode'"
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_reflns_number            86831
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10775
_reflns_number_gt                6425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_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)+(0.0867P)²+6.5749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10775
_refine_ls_number_parameters     596
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.62514(4) 0.09126(3) 0.179543(19) 0.0705(2) Uani 1 1 d . . .
Mo2 Mo 0.64429(4) 0.25431(3) 0.18093(2) 0.0757(2) Uani 1 1 d . . .
Mo3 Mo 0.58601(4) 0.26154(4) 0.08446(2) 0.0789(2) Uani 1 1 d . . .
Mo4 Mo 0.73490(4) 0.16515(4) 0.10989(2) 0.0732(2) Uani 1 1 d . . .
Mo5 Mo 0.56568(4) 0.09759(4) 0.08295(2) 0.0776(2) Uani 1 1 d . . .
Mo6 Mo 0.47942(4) 0.18706(4) 0.15280(2) 0.0779(2) Uani 1 1 d . . .
O1 O 0.8289(3) 0.1594(3) 0.09498(19) 0.1015(18) Uani 1 1 d . . .
O2 O 0.6710(4) 0.3104(3) 0.2167(2) 0.114(2) Uani 1 1 d . . .
O3 O 0.5395(4) 0.0413(3) 0.04726(17) 0.109(2) Uani 1 1 d . . .
O4 O 0.4706(3) 0.1198(3) 0.10852(16) 0.0852(15) Uani 1 1 d . . .
O5 O 0.5720(4) 0.3232(3) 0.0497(2) 0.117(2) Uani 1 1 d . . .
O6 O 0.6412(3) 0.0300(3) 0.21412(16) 0.0954(17) Uani 1 1 d . . .
O7 O 0.7399(3) 0.2308(2) 0.15413(16) 0.0806(14) Uani 1 1 d . . .
O8 O 0.5923(3) 0.0449(2) 0.13007(14) 0.0729(12) Uani 1 1 d . . .
O9 O 0.5601(3) 0.1829(3) 0.05411(15) 0.0864(15) Uani 1 1 d . . .
O10 O 0.5316(3) 0.2465(2) 0.18944(15) 0.0813(14) Uani 1 1 d . . .
O11 O 0.7260(2) 0.1007(2) 0.15259(14) 0.0694(12) Uani 1 1 d . . .
O12 O 0.6520(3) 0.1703(2) 0.20930(14) 0.0782(14) Uani 1 1 d . . .
O13 O 0.6185(3) 0.3080(2) 0.13404(16) 0.0803(14) Uani 1 1 d . . .
O14 O 0.4852(3) 0.2529(3) 0.11005(16) 0.0822(14) Uani 1 1 d . . .
O15 O 0.6944(3) 0.2373(3) 0.07728(15) 0.0835(15) Uani 1 1 d . . .
O16 O 0.6803(3) 0.1061(3) 0.07490(13) 0.0813(14) Uani 1 1 d . . .
O17 O 0.5178(3) 0.1136(3) 0.18696(15) 0.0826(14) Uani 1 1 d . . .
O18 O 0.6029(2) 0.1766(2) 0.13196(12) 0.0586(11) Uani 1 1 d . . .
N1 N 0.3809(3) 0.1868(4) 0.1667(2) 0.093(2) Uani 1 1 d . . .
N2 N 0.1488(6) 0.1192(8) 0.1717(4) 0.172(5) Uani 1 1 d . . .
N3 N 0.4469(4) 0.0065(3) 0.2957(2) 0.0844(18) Uani 1 1 d . . .
N4 N 0.8787(5) 0.3366(5) 0.0314(2) 0.122(3) Uani 1 1 d . . .
C1 C 0.3024(5) 0.1641(5) 0.1689(3) 0.100(3) Uani 1 1 d . . .
C2 C 0.2778(6) 0.1123(7) 0.1438(5) 0.159(5) Uani 1 1 d . . .
H2A H 0.3123 0.0929 0.1250 0.191 Uiso 1 1 calc R . .
C3 C 0.2016(8) 0.0901(7) 0.1474(6) 0.190(7) Uani 1 1 d . . .
H3A H 0.1862 0.0530 0.1321 0.227 Uiso 1 1 calc R . .
C4 C 0.1728(6) 0.1668(10) 0.1948(3) 0.182(8) Uani 1 1 d . . .
H4A H 0.1362 0.1856 0.2128 0.219 Uiso 1 1 calc R . .
C5 C 0.2484(6) 0.1927(7) 0.1952(3) 0.158(5) Uani 1 1 d . . .
H5A H 0.2621 0.2278 0.2125 0.190 Uiso 1 1 calc R . .
C311 C 0.3905(5) -0.0246(5) 0.2649(3) 0.109(3) Uani 1 1 d D . .
H31D H 0.3402 -0.0016 0.2666 0.131 Uiso 1 1 calc R . .
H31E H 0.3817 -0.0707 0.2725 0.131 Uiso 1 1 calc R . .
C312 C 0.4190(7) -0.0222(6) 0.2205(3) 0.134(4) Uani 1 1 d D . .
H31F H 0.4706 -0.0430 0.2184 0.160 Uiso 1 1 calc R . .
H31G H 0.4236 0.0237 0.2115 0.160 Uiso 1 1 calc R . .
C313 C 0.3601(8) -0.0592(8) 0.1931(4) 0.194(7) Uani 1 1 d D . .
H31H H 0.3497 -0.1030 0.2045 0.232 Uiso 1 1 calc R . .
H31I H 0.3107 -0.0348 0.1921 0.232 Uiso 1 1 calc R . .
C314 C 0.3935(11) -0.0660(12) 0.1500(5) 0.280(11) Uani 1 1 d D . .
H31A H 0.3558 -0.0883 0.1327 0.421 Uiso 1 1 calc R . .
H31B H 0.4414 -0.0915 0.1509 0.421 Uiso 1 1 calc R . .
H31C H 0.4044 -0.0225 0.1390 0.421 Uiso 1 1 calc R . .
C321 C 0.5272(5) -0.0275(4) 0.2939(3) 0.096(3) Uani 1 1 d D . .
H32D H 0.5488 -0.0209 0.2665 0.115 Uiso 1 1 calc R . .
H32E H 0.5621 -0.0049 0.3131 0.115 Uiso 1 1 calc R . .
C322 C 0.5298(6) -0.1012(4) 0.3033(4) 0.149(4) Uani 1 1 d DU . .
H32F H 0.5065 -0.1261 0.2807 0.179 Uiso 1 1 calc R . .
H32G H 0.4994 -0.1104 0.3280 0.179 Uiso 1 1 calc R . .
C323 C 0.6203(7) -0.1247(6) 0.3100(5) 0.221(8) Uani 1 1 d DU . .
H32H H 0.6480 -0.0941 0.3281 0.265 Uiso 1 1 calc R . .
H32I H 0.6225 -0.1691 0.3218 0.265 Uiso 1 1 calc R . .
C324 C 0.6552(11) -0.1237(10) 0.2675(6) 0.299(12) Uani 1 1 d DU . .
H32A H 0.7098 -0.1365 0.2689 0.448 Uiso 1 1 calc R . .
H32B H 0.6511 -0.0796 0.2562 0.448 Uiso 1 1 calc R . .
H32C H 0.6271 -0.1545 0.2502 0.448 Uiso 1 1 calc R . .
C331 C 0.4608(4) 0.0790(4) 0.2872(2) 0.082(2) Uani 1 1 d D . .
H33D H 0.4859 0.0831 0.2604 0.098 Uiso 1 1 calc R . .
H33E H 0.4975 0.0960 0.3076 0.098 Uiso 1 1 calc R . .
C332 C 0.3880(5) 0.1227(4) 0.2875(3) 0.100(3) Uani 1 1 d D . .
H33F H 0.3612 0.1182 0.3137 0.120 Uiso 1 1 calc R . .
H33G H 0.3521 0.1083 0.2660 0.120 Uiso 1 1 calc R . .
C333 C 0.4102(6) 0.1960(4) 0.2805(3) 0.111(3) Uani 1 1 d D . .
H33H H 0.4417 0.1996 0.2556 0.133 Uiso 1 1 calc R . .
H33I H 0.3625 0.2219 0.2766 0.133 Uiso 1 1 calc R . .
C334 C 0.4563(6) 0.2243(5) 0.3164(4) 0.147(5) Uani 1 1 d D . .
H33A H 0.4681 0.2703 0.3112 0.221 Uiso 1 1 calc R . .
H33B H 0.5046 0.1998 0.3197 0.221 Uiso 1 1 calc R . .
H33C H 0.4254 0.2207 0.3411 0.221 Uiso 1 1 calc R . .
C341 C 0.4081(5) -0.0045(5) 0.3376(3) 0.102(3) Uani 1 1 d DU . .
H34D H 0.3567 0.0167 0.3373 0.122 Uiso 1 1 calc R . .
H34E H 0.3997 -0.0520 0.3413 0.122 Uiso 1 1 calc R . .
C342 C 0.4529(6) 0.0211(6) 0.3744(3) 0.134(4) Uani 1 1 d DU . .
H34F H 0.4563 0.0693 0.3734 0.161 Uiso 1 1 calc R . .
H34G H 0.5060 0.0030 0.3746 0.161 Uiso 1 1 calc R . .
C343 C 0.4074(9) -0.0016(8) 0.4136(3) 0.186(6) Uani 1 1 d DU . .
H34H H 0.3549 0.0179 0.4139 0.223 Uiso 1 1 calc R . .
H34I H 0.4021 -0.0498 0.4139 0.223 Uiso 1 1 calc R . .
C344 C 0.4535(12) 0.0213(11) 0.4506(4) 0.300(13) Uani 1 1 d DU . .
H34A H 0.4256 0.0094 0.4753 0.450 Uiso 1 1 calc R . .
H34B H 0.4600 0.0688 0.4495 0.450 Uiso 1 1 calc R . .
H34C H 0.5045 0.0003 0.4506 0.450 Uiso 1 1 calc R . .
C411 C 0.8680(7) 0.4000(6) 0.0061(4) 0.142(4) Uani 1 1 d DU . .
H41D H 0.8989 0.4351 0.0189 0.171 Uiso 1 1 calc R . .
H41E H 0.8898 0.3924 -0.0211 0.171 Uiso 1 1 calc R . .
C412 C 0.7849(9) 0.4248(8) 0.0012(6) 0.230(7) Uani 1 1 d DU . .
H41F H 0.7690 0.4444 0.0272 0.275 Uiso 1 1 calc R . .
H41G H 0.7514 0.3863 -0.0034 0.275 Uiso 1 1 calc R . .
C413 C 0.7670(12) 0.4752(11) -0.0326(8) 0.309(11) Uani 1 1 d DU . .
H41H H 0.7600 0.4516 -0.0585 0.370 Uiso 1 1 calc R . .
H41I H 0.7176 0.4974 -0.0262 0.370 Uiso 1 1 calc R . .
C414 C 0.8300(14) 0.5268(12) -0.0380(8) 0.350(14) Uani 1 1 d DU . .
H41A H 0.8110 0.5616 -0.0558 0.525 Uiso 1 1 calc R . .
H41B H 0.8759 0.5066 -0.0502 0.525 Uiso 1 1 calc R . .
H41C H 0.8436 0.5453 -0.0117 0.525 Uiso 1 1 calc R . .
C421 C 0.8350(6) 0.2789(5) 0.0116(3) 0.112(3) Uani 1 1 d D . .
H42A H 0.8437 0.2395 0.0284 0.135 Uiso 1 1 calc R . .
H42B H 0.7789 0.2887 0.0125 0.135 Uiso 1 1 calc R . .
C422 C 0.8568(6) 0.2624(6) -0.0323(3) 0.140(4) Uani 1 1 d D A .
H42C H 0.9134 0.2561 -0.0347 0.169 Uiso 1 1 calc R . .
H42D H 0.8413 0.2985 -0.0505 0.169 Uiso 1 1 calc R . .
C423 C 0.8126(10) 0.1971(9) -0.0445(5) 0.205(8) Uani 1 1 d D . .
H42E H 0.8402 0.1596 -0.0323 0.246 Uiso 0.38(3) 1 calc PR A 2
H42F H 0.7601 0.1984 -0.0326 0.246 Uiso 0.38(3) 1 calc PR A 2
H42G H 0.7620 0.1935 -0.0306 0.246 Uiso 0.62(3) 1 d PR A 1
H42H H 0.8037 0.1982 -0.0740 0.246 Uiso 0.62(3) 1 d PR A 1
C424 C 0.8670(19) 0.1417(11) -0.0337(15) 0.32(3) Uani 0.62(3) 1 d PD A 1
H42I H 0.8437 0.1000 -0.0415 0.486 Uiso 0.62(3) 1 calc PR A 1
H42J H 0.8765 0.1419 -0.0045 0.486 Uiso 0.62(3) 1 calc PR A 1
H42K H 0.9161 0.1475 -0.0480 0.486 Uiso 0.62(3) 1 calc PR A 1
C425 C 0.805(3) 0.185(2) -0.0888(6) 0.27(5) Uani 0.38(3) 1 d PD A 2
H42L H 0.7725 0.1467 -0.0934 0.408 Uiso 0.38(3) 1 calc PR A 2
H42M H 0.8564 0.1777 -0.1005 0.408 Uiso 0.38(3) 1 calc PR A 2
H42N H 0.7813 0.2233 -0.1017 0.408 Uiso 0.38(3) 1 calc PR A 2
C431 C 0.8463(8) 0.3399(7) 0.0751(3) 0.161(5) Uani 1 1 d DU . .
H43F H 0.8475 0.2954 0.0868 0.193 Uiso 1 1 calc R . .
H43G H 0.7915 0.3538 0.0739 0.193 Uiso 1 1 calc R . .
C432 C 0.8906(8) 0.3868(7) 0.1038(4) 0.175(5) Uani 1 1 d DU . .
H43H H 0.8873 0.4319 0.0931 0.210 Uiso 1 1 calc R . .
H43I H 0.9459 0.3741 0.1046 0.210 Uiso 1 1 calc R . .
C433 C 0.8554(6) 0.3850(6) 0.1494(3) 0.138(3) Uani 1 1 d DU . .
H43D H 0.8491 0.3396 0.1593 0.165 Uiso 1 1 calc R . .
H43E H 0.8881 0.4098 0.1685 0.165 Uiso 1 1 calc R . .
C434 C 0.7772(6) 0.4183(5) 0.1426(4) 0.136(4) Uani 1 1 d DU . .
H43A H 0.7478 0.4185 0.1679 0.203 Uiso 1 1 calc R . .
H43B H 0.7480 0.3944 0.1220 0.203 Uiso 1 1 calc R . .
H43C H 0.7855 0.4634 0.1336 0.203 Uiso 1 1 calc R . .
C441 C 0.9666(6) 0.3252(6) 0.0333(3) 0.142(4) Uani 1 1 d DU . .
H44D H 0.9873 0.3259 0.0054 0.171 Uiso 1 1 calc R . .
H44E H 0.9906 0.3620 0.0481 0.171 Uiso 1 1 calc R . .
C442 C 0.9918(7) 0.2609(8) 0.0534(4) 0.196(6) Uani 1 1 d DU . .
H44F H 0.9730 0.2232 0.0375 0.235 Uiso 1 1 calc R . .
H44G H 0.9696 0.2579 0.0810 0.235 Uiso 1 1 calc R . .
C443 C 1.0828(8) 0.2601(9) 0.0556(5) 0.223(6) Uani 1 1 d DU . .
H44H H 1.1050 0.2657 0.0282 0.268 Uiso 1 1 calc R . .
H44I H 1.1014 0.2963 0.0729 0.268 Uiso 1 1 calc R . .
C444 C 1.1084(12) 0.1936(10) 0.0736(7) 0.305(11) Uani 1 1 d DU . .
H44A H 1.1648 0.1932 0.0768 0.457 Uiso 1 1 calc R . .
H44B H 1.0928 0.1582 0.0554 0.457 Uiso 1 1 calc R . .
H44C H 1.0840 0.1874 0.1001 0.457 Uiso 1 1 calc R . .


_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 O6 1.686(5) . ?
Mo1 O17 1.888(5) . ?
Mo1 O12 1.910(5) . ?
Mo1 O11 1.928(4) . ?
Mo1 O8 1.936(5) . ?
Mo1 O18 2.335(4) . ?
Mo2 O2 1.677(5) . ?
Mo2 O7 1.898(5) . ?
Mo2 O13 1.914(5) . ?
Mo2 O12 1.924(5) . ?
Mo2 O10 1.935(5) . ?
Mo2 O18 2.333(4) . ?
Mo3 O5 1.690(5) . ?
Mo3 O14 1.906(5) . ?
Mo3 O9 1.911(5) . ?
Mo3 O15 1.913(5) . ?
Mo3 O13 1.938(5) . ?
Mo3 O18 2.314(4) . ?
Mo4 O1 1.668(5) . ?
Mo4 O16 1.882(5) . ?
Mo4 O11 1.901(5) . ?
Mo4 O15 1.918(5) . ?
Mo4 O7 1.950(5) . ?
Mo4 O18 2.359(4) . ?
Mo5 O3 1.677(5) . ?
Mo5 O4 1.865(5) . ?
Mo5 O8 1.912(5) . ?
Mo5 O9 1.951(5) . ?
Mo5 O16 1.966(5) . ?
Mo5 O18 2.331(4) . ?
Mo6 N1 1.728(6) . ?
Mo6 O10 1.900(5) . ?
Mo6 O14 1.918(5) . ?
Mo6 O17 1.955(5) . ?
Mo6 O4 1.976(5) . ?
Mo6 O18 2.207(4) . ?
N1 C1 1.407(10) . ?
N2 C4 1.280(18) . ?
N2 C3 1.329(18) . ?
N3 C331 1.500(9) . ?
N3 C311 1.517(10) . ?
N3 C321 1.522(9) . ?
N3 C341 1.527(9) . ?
N4 C441 1.508(13) . ?
N4 C421 1.515(11) . ?
N4 C431 1.520(11) . ?
N4 C411 1.524(13) . ?
C1 C5 1.376(13) . ?
C1 C2 1.384(14) . ?
C2 C3 1.369(15) . ?
C4 C5 1.381(16) . ?
C311 C312 1.519(10) . ?
C312 C313 1.527(11) . ?
C313 C314 1.514(8) . ?
C321 C322 1.511(9) . ?
C322 C323 1.617(11) . ?
C323 C324 1.500(8) . ?
C331 C332 1.512(9) . ?
C332 C333 1.533(10) . ?
C333 C334 1.511(7) . ?
C341 C342 1.502(10) . ?
C342 C343 1.555(11) . ?
C343 C344 1.504(8) . ?
C411 C412 1.500(12) . ?
C412 C413 1.521(14) . ?
C413 C414 1.498(8) . ?
C421 C422 1.510(10) . ?
C422 C423 1.559(12) . ?
C423 C425 1.464(15) . ?
C423 C424 1.485(15) . ?
C431 C432 1.521(11) . ?
C432 C433 1.594(12) . ?
C433 C434 1.501(8) . ?
C441 C442 1.507(12) . ?
C442 C443 1.543(12) . ?
C443 C444 1.519(8) . ?

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
O6 Mo1 O17 104.1(2) . . ?
O6 Mo1 O12 103.3(2) . . ?
O17 Mo1 O12 88.2(2) . . ?
O6 Mo1 O11 103.3(2) . . ?
O17 Mo1 O11 152.6(2) . . ?
O12 Mo1 O11 86.4(2) . . ?
O6 Mo1 O8 104.3(2) . . ?
O17 Mo1 O8 86.7(2) . . ?
O12 Mo1 O8 152.3(2) . . ?
O11 Mo1 O8 85.72(19) . . ?
O6 Mo1 O18 179.7(2) . . ?
O17 Mo1 O18 75.82(17) . . ?
O12 Mo1 O18 76.35(17) . . ?
O11 Mo1 O18 76.79(16) . . ?
O8 Mo1 O18 75.99(17) . . ?
O2 Mo2 O7 104.6(3) . . ?
O2 Mo2 O13 103.5(3) . . ?
O7 Mo2 O13 88.3(2) . . ?
O2 Mo2 O12 103.8(3) . . ?
O7 Mo2 O12 86.8(2) . . ?
O13 Mo2 O12 152.6(2) . . ?
O2 Mo2 O10 102.8(3) . . ?
O7 Mo2 O10 152.5(2) . . ?
O13 Mo2 O10 86.2(2) . . ?
O12 Mo2 O10 85.9(2) . . ?
O2 Mo2 O18 178.1(3) . . ?
O7 Mo2 O18 77.23(17) . . ?
O13 Mo2 O18 76.47(18) . . ?
O12 Mo2 O18 76.18(17) . . ?
O10 Mo2 O18 75.31(17) . . ?
O5 Mo3 O14 103.4(3) . . ?
O5 Mo3 O9 103.2(3) . . ?
O14 Mo3 O9 86.8(2) . . ?
O5 Mo3 O15 103.9(3) . . ?
O14 Mo3 O15 152.8(2) . . ?
O9 Mo3 O15 87.0(2) . . ?
O5 Mo3 O13 104.0(3) . . ?
O14 Mo3 O13 86.3(2) . . ?
O9 Mo3 O13 152.8(2) . . ?
O15 Mo3 O13 87.2(2) . . ?
O5 Mo3 O18 179.0(3) . . ?
O14 Mo3 O18 75.77(18) . . ?
O9 Mo3 O18 76.32(18) . . ?
O15 Mo3 O18 77.01(17) . . ?
O13 Mo3 O18 76.49(18) . . ?
O1 Mo4 O16 104.5(3) . . ?
O1 Mo4 O11 103.9(2) . . ?
O16 Mo4 O11 88.4(2) . . ?
O1 Mo4 O15 103.5(3) . . ?
O16 Mo4 O15 88.1(2) . . ?
O11 Mo4 O15 152.4(2) . . ?
O1 Mo4 O7 102.6(3) . . ?
O16 Mo4 O7 152.9(2) . . ?
O11 Mo4 O7 85.8(2) . . ?
O15 Mo4 O7 85.0(2) . . ?
O1 Mo4 O18 178.2(3) . . ?
O16 Mo4 O18 77.22(18) . . ?
O11 Mo4 O18 76.70(16) . . ?
O15 Mo4 O18 75.81(17) . . ?
O7 Mo4 O18 75.66(17) . . ?
O3 Mo5 O4 103.8(3) . . ?
O3 Mo5 O8 104.0(3) . . ?
O4 Mo5 O8 88.9(2) . . ?
O3 Mo5 O9 104.3(3) . . ?
O4 Mo5 O9 87.8(2) . . ?
O8 Mo5 O9 151.5(2) . . ?
O3 Mo5 O16 103.2(3) . . ?
O4 Mo5 O16 153.0(2) . . ?
O8 Mo5 O16 85.5(2) . . ?
O9 Mo5 O16 84.7(2) . . ?
O3 Mo5 O18 179.3(3) . . ?
O4 Mo5 O18 76.58(18) . . ?
O8 Mo5 O18 76.52(17) . . ?
O9 Mo5 O18 75.17(18) . . ?
O16 Mo5 O18 76.38(17) . . ?
N1 Mo6 O10 106.7(3) . . ?
N1 Mo6 O14 103.9(3) . . ?
O10 Mo6 O14 89.8(2) . . ?
N1 Mo6 O17 99.8(3) . . ?
O10 Mo6 O17 87.9(2) . . ?
O14 Mo6 O17 155.81(19) . . ?
N1 Mo6 O4 96.6(3) . . ?
O10 Mo6 O4 156.6(2) . . ?
O14 Mo6 O4 87.1(2) . . ?
O17 Mo6 O4 85.5(2) . . ?
N1 Mo6 O18 173.7(3) . . ?
O10 Mo6 O18 79.09(18) . . ?
O14 Mo6 O18 78.20(17) . . ?
O17 Mo6 O18 77.72(17) . . ?
O4 Mo6 O18 77.54(17) . . ?
Mo5 O4 Mo6 114.9(2) . . ?
Mo2 O7 Mo4 117.9(2) . . ?
Mo5 O8 Mo1 117.7(2) . . ?
Mo3 O9 Mo5 117.8(2) . . ?
Mo6 O10 Mo2 114.8(2) . . ?
Mo4 O11 Mo1 117.9(2) . . ?
Mo1 O12 Mo2 118.0(2) . . ?
Mo2 O13 Mo3 117.0(2) . . ?
Mo3 O14 Mo6 115.0(2) . . ?
Mo3 O15 Mo4 117.9(2) . . ?
Mo4 O16 Mo5 117.4(2) . . ?
Mo1 O17 Mo6 115.2(2) . . ?
Mo6 O18 Mo3 90.97(14) . . ?
Mo6 O18 Mo5 90.99(14) . . ?
Mo3 O18 Mo5 90.75(14) . . ?
Mo6 O18 Mo2 90.73(15) . . ?
Mo3 O18 Mo2 89.93(14) . . ?
Mo5 O18 Mo2 178.14(19) . . ?
Mo6 O18 Mo1 91.15(14) . . ?
Mo3 O18 Mo1 177.81(18) . . ?
Mo5 O18 Mo1 89.76(14) . . ?
Mo2 O18 Mo1 89.49(14) . . ?
Mo6 O18 Mo4 179.8(2) . . ?
Mo3 O18 Mo4 89.25(13) . . ?
Mo5 O18 Mo4 89.02(14) . . ?
Mo2 O18 Mo4 89.25(13) . . ?
Mo1 O18 Mo4 88.63(13) . . ?
C1 N1 Mo6 157.8(7) . . ?
C4 N2 C3 117.6(11) . . ?
C331 N3 C311 112.1(7) . . ?
C331 N3 C321 106.7(5) . . ?
C311 N3 C321 110.8(7) . . ?
C331 N3 C341 111.8(7) . . ?
C311 N3 C341 104.9(6) . . ?
C321 N3 C341 110.7(6) . . ?
C441 N4 C421 112.5(9) . . ?
C441 N4 C431 109.0(9) . . ?
C421 N4 C431 104.6(7) . . ?
C441 N4 C411 105.4(8) . . ?
C421 N4 C411 110.6(9) . . ?
C431 N4 C411 115.0(10) . . ?
C5 C1 C2 118.5(10) . . ?
C5 C1 N1 121.6(10) . . ?
C2 C1 N1 119.8(9) . . ?
C3 C2 C1 118.6(12) . . ?
N2 C3 C2 122.8(14) . . ?
N2 C4 C5 125.4(13) . . ?
C1 C5 C4 117.0(12) . . ?
N3 C311 C312 114.3(7) . . ?
C311 C312 C313 109.2(9) . . ?
C314 C313 C312 109.7(11) . . ?
C322 C321 N3 117.1(7) . . ?
C321 C322 C323 109.8(7) . . ?
C324 C323 C322 104.3(11) . . ?
N3 C331 C332 115.7(6) . . ?
C331 C332 C333 110.7(7) . . ?
C334 C333 C332 111.9(8) . . ?
C342 C341 N3 116.1(7) . . ?
C341 C342 C343 107.4(9) . . ?
C344 C343 C342 107.8(11) . . ?
C412 C411 N4 116.4(11) . . ?
C411 C412 C413 119.0(14) . . ?
C414 C413 C412 113.7(16) . . ?
C422 C421 N4 116.6(7) . . ?
C421 C422 C423 107.8(9) . . ?
C425 C423 C424 99(3) . . ?
C425 C423 C422 115.3(16) . . ?
C424 C423 C422 105.7(15) . . ?
N4 C431 C432 114.8(8) . . ?
C431 C432 C433 111.7(9) . . ?
C434 C433 C432 100.6(9) . . ?
C442 C441 N4 115.2(9) . . ?
C441 C442 C443 108.1(11) . . ?
C444 C443 C442 108.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_Mo6-3Py-Me
_database_code_depnum_ccdc_archive 'CCDC 963553'
_audit_update_record             
;
2013-09-27 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H62 Mo12 N8 O36'
_chemical_formula_weight         2334.22

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.943(2)
_cell_length_b                   17.471(4)
_cell_length_c                   17.804(4)
_cell_angle_alpha                94.53(3)
_cell_angle_beta                 91.26(3)
_cell_angle_gamma                104.75(3)
_cell_volume                     3278.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9198
_cell_measurement_theta_min      2.1992
_cell_measurement_theta_max      29.1202

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2252
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4451
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            28708
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12700
_reflns_number_gt                9309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.0853P)²+16.9607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12700
_refine_ls_number_parameters     824
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.48386(7) 0.30105(5) 1.52591(4) 0.0333(2) Uani 1 1 d . . .
Mo12 Mo 2.06093(8) 0.79148(5) 1.12014(5) 0.0356(2) Uani 1 1 d . . .
Mo10 Mo 2.17304(7) 0.63727(5) 1.06937(5) 0.0333(2) Uani 1 1 d . . .
Mo9 Mo 2.15439(8) 0.69098(5) 1.24865(4) 0.0342(2) Uani 1 1 d . . .
Mo7 Mo 1.87460(7) 0.62589(5) 1.04473(5) 0.0335(2) Uani 1 1 d . . .
Mo2 Mo 0.28091(8) 0.18957(5) 1.39707(5) 0.0387(2) Uani 1 1 d . . .
Mo6 Mo 0.63932(7) 0.39391(5) 1.39113(5) 0.0352(2) Uani 1 1 d . . .
Mo11 Mo 1.96242(8) 0.52543(5) 1.17186(5) 0.0386(2) Uani 1 1 d . . .
Mo5 Mo 0.58501(9) 0.20094(5) 1.38753(5) 0.0381(2) Uani 1 1 d . . .
Mo3 Mo 0.34220(8) 0.38463(5) 1.40273(6) 0.0395(2) Uani 1 1 d . . .
Mo4 Mo 0.44340(8) 0.28440(5) 1.26334(5) 0.0388(2) Uani 1 1 d . . .
Mo8 Mo 1.85094(8) 0.67970(6) 1.22171(5) 0.0448(2) Uani 1 1 d . . .
O38 O 2.0308(6) 0.6169(4) 1.0002(4) 0.0375(15) Uani 1 1 d . . .
O37 O 2.1621(6) 0.7918(4) 1.2086(3) 0.0353(15) Uani 1 1 d . . .
O8 O 0.6199(6) 0.3827(4) 1.5016(4) 0.0374(15) Uani 1 1 d . . .
O36 O 2.1076(6) 0.5371(4) 1.1052(4) 0.0383(15) Uani 1 1 d . . .
O35 O 2.1791(6) 0.7504(4) 1.0628(4) 0.0369(15) Uani 1 1 d . . .
O9 O 0.5084(6) 0.4500(4) 1.3999(4) 0.0447(18) Uani 1 1 d . . .
O34 O 1.7657(6) 0.6431(4) 1.1267(4) 0.0429(17) Uani 1 1 d . . .
O33 O 2.2581(6) 0.6734(4) 1.1671(3) 0.0351(15) Uani 1 1 d . . .
O32 O 1.9987(7) 0.7010(4) 1.2898(4) 0.0462(18) Uani 1 1 d . . .
O31 O 2.0939(6) 0.5779(4) 1.2484(4) 0.0442(17) Uani 1 1 d . . .
O30 O 1.9177(6) 0.7813(4) 1.1871(4) 0.0440(17) Uani 1 1 d . . .
O29 O 1.9329(6) 0.7387(4) 1.0430(4) 0.0382(15) Uani 1 1 d . . .
O28 O 1.8617(6) 0.5226(4) 1.0838(4) 0.0365(15) Uani 1 1 d . . .
O10 O 0.7094(6) 0.3016(4) 1.3909(4) 0.0397(16) Uani 1 1 d . . .
O2 O 0.1470(7) 0.1162(4) 1.3970(4) 0.055(2) Uani 1 1 d . . .
O7 O 0.4666(5) 0.2955(3) 1.3938(3) 0.0240(12) Uani 1 1 d . . .
O11 O 0.5971(6) 0.3700(4) 1.2875(4) 0.0428(17) Uani 1 1 d . . .
O39 O 2.0102(5) 0.6585(3) 1.1439(3) 0.0252(12) Uani 1 1 d . . .
O12 O 0.5741(6) 0.2245(4) 1.4948(4) 0.0395(16) Uani 1 1 d . . .
O13 O 0.2184(6) 0.2828(4) 1.3983(4) 0.0402(16) Uani 1 1 d . . .
O14 O 0.5508(7) 0.2134(4) 1.2834(4) 0.0444(17) Uani 1 1 d . . .
O15 O 0.3733(6) 0.3702(4) 1.5060(4) 0.0420(17) Uani 1 1 d . . .
O16 O 0.3519(6) 0.3605(4) 1.2938(4) 0.0437(17) Uani 1 1 d . . .
O25 O 1.9329(8) 0.4289(5) 1.1912(5) 0.064(2) Uani 1 1 d . . .
O1 O 0.4896(6) 0.3034(5) 1.6208(4) 0.0457(18) Uani 1 1 d . . .
O27 O 1.8467(6) 0.5666(5) 1.2299(4) 0.0488(18) Uani 1 1 d . . .
O17 O 0.3283(6) 0.2156(4) 1.4990(4) 0.0426(16) Uani 1 1 d . . .
O24 O 2.2944(7) 0.6264(5) 1.0165(4) 0.054(2) Uani 1 1 d . . .
O23 O 2.2575(7) 0.7164(4) 1.3243(4) 0.0498(19) Uani 1 1 d . . .
O4 O 0.4291(7) 0.2794(5) 1.1689(4) 0.057(2) Uani 1 1 d . . .
O5 O 0.6724(8) 0.1352(5) 1.3810(5) 0.060(2) Uani 1 1 d . . .
O22 O 1.7334(8) 0.6911(6) 1.2790(5) 0.071(3) Uani 1 1 d . . .
O26 O 2.0932(8) 0.8879(5) 1.1021(5) 0.062(2) Uani 1 1 d . . .
O3 O 0.2461(7) 0.4459(5) 1.4071(6) 0.070(3) Uani 1 1 d . . .
O18 O 0.4141(7) 0.1367(4) 1.3882(4) 0.0478(18) Uani 1 1 d . . .
O19 O 0.3059(7) 0.2029(4) 1.2887(4) 0.0441(17) Uani 1 1 d . . .
N1 N 0.7750(7) 0.4714(5) 1.3941(5) 0.043(2) Uani 1 1 d . . .
C1 C 0.8779(9) 0.6082(6) 1.4281(6) 0.040(2) Uani 1 1 d . . .
H1 H 0.7972 0.6190 1.4284 0.048 Uiso 1 1 calc R . .
C2 C 0.8872(8) 0.5327(5) 1.4089(5) 0.031(2) Uani 1 1 d . . .
C3 C 1.0034(9) 0.5162(6) 1.4082(5) 0.035(2) Uani 1 1 d . . .
H3 H 1.0106 0.4640 1.3939 0.042 Uiso 1 1 calc R . .
C4 C 1.1096(9) 0.5771(6) 1.4287(5) 0.035(2) Uani 1 1 d . . .
H4 H 1.1912 0.5674 1.4287 0.042 Uiso 1 1 calc R . .
C5 C 1.0958(9) 0.6516(6) 1.4492(5) 0.037(2) Uani 1 1 d . . .
H5 H 1.1681 0.6932 1.4655 0.044 Uiso 1 1 calc R . .
N2 N 0.9814(8) 0.6667(5) 1.4463(4) 0.041(2) Uani 1 1 d . . .
C6 C 0.9738(14) 0.7489(7) 1.4624(7) 0.067(4) Uani 1 1 d . . .
H6A H 0.8852 0.7509 1.4586 0.100 Uiso 1 1 calc R . .
H6B H 1.0224 0.7822 1.4259 0.100 Uiso 1 1 calc R . .
H6C H 1.0088 0.7686 1.5135 0.100 Uiso 1 1 calc R . .
N3 N 1.7622(7) 0.5981(5) 0.9711(5) 0.0385(19) Uani 1 1 d . . .
C7 C 1.6665(9) 0.5250(5) 0.8536(5) 0.034(2) Uani 1 1 d . . .
H7 H 1.7466 0.5180 0.8398 0.040 Uiso 1 1 calc R . .
C8 C 1.6556(8) 0.5668(5) 0.9212(5) 0.0308(19) Uani 1 1 d . . .
C9 C 1.5366(9) 0.5781(6) 0.9403(5) 0.036(2) Uani 1 1 d . . .
H9 H 1.5264 0.6058 0.9869 0.043 Uiso 1 1 calc R . .
C10 C 1.4364(9) 0.5482(6) 0.8900(6) 0.043(2) Uani 1 1 d . . .
H10 H 1.3558 0.5564 0.9007 0.051 Uiso 1 1 calc R . .
C11 C 1.4526(9) 0.5057(6) 0.8227(5) 0.039(2) Uani 1 1 d . . .
H11 H 1.3830 0.4848 0.7877 0.047 Uiso 1 1 calc R . .
N4 N 1.5656(7) 0.4946(5) 0.8078(4) 0.0340(17) Uani 1 1 d . . .
C12 C 1.5751(12) 0.4448(7) 0.7379(6) 0.056(3) Uani 1 1 d . . .
H12A H 1.4923 0.4275 0.7111 0.084 Uiso 1 1 calc R . .
H12B H 1.6027 0.3981 0.7509 0.084 Uiso 1 1 calc R . .
H12C H 1.6367 0.4758 0.7055 0.084 Uiso 1 1 calc R . .
N5 N 1.9644(12) 0.2969(8) 1.3436(8) 0.093(4) Uani 1 1 d . . .
H5A H 1.8970 0.3032 1.3669 0.140 Uiso 1 1 calc R . .
H5B H 2.0369 0.3047 1.3692 0.140 Uiso 1 1 calc R . .
C13 C 1.8433(10) 0.2637(6) 1.2294(6) 0.045(2) Uani 1 1 d . . .
H13 H 1.7699 0.2655 1.2563 0.054 Uiso 1 1 calc R . .
C14 C 1.9567(10) 0.2756(8) 1.2688(6) 0.053(3) Uani 1 1 d . . .
C15 C 2.0588(12) 0.2692(9) 1.2275(7) 0.071(4) Uani 1 1 d . . .
H15 H 2.1380 0.2752 1.2533 0.086 Uiso 1 1 calc R . .
C16 C 2.0505(11) 0.2544(8) 1.1500(6) 0.059(3) Uani 1 1 d . . .
H16 H 2.1215 0.2500 1.1218 0.071 Uiso 1 1 calc R . .
C17 C 1.9343(11) 0.2465(7) 1.1164(6) 0.051(3) Uani 1 1 d . . .
H17 H 1.9248 0.2382 1.0630 0.061 Uiso 1 1 calc R . .
N6 N 1.8333(8) 0.2499(6) 1.1559(5) 0.045(2) Uani 1 1 d . . .
C18 C 1.7089(11) 0.2404(11) 1.1160(7) 0.088(5) Uani 1 1 d . . .
H18A H 1.6452 0.2445 1.1529 0.132 Uiso 1 1 calc R . .
H18B H 1.6837 0.1882 1.0872 0.132 Uiso 1 1 calc R . .
H18C H 1.7156 0.2822 1.0815 0.132 Uiso 1 1 calc R . .
N8 N 0.5409(9) 0.9135(5) 1.2586(5) 0.050(2) Uani 1 1 d U . .
C411 C 0.5179(11) 0.9809(6) 1.2175(7) 0.058(3) Uani 1 1 d DU . .
H41A H 0.5259 1.0272 1.2548 0.069 Uiso 1 1 calc R . .
H41B H 0.5862 0.9958 1.1817 0.069 Uiso 1 1 calc R . .
C412 C 0.3934(13) 0.9669(9) 1.1743(9) 0.092(5) Uani 1 1 d DU . .
H41C H 0.3235 0.9559 1.2096 0.110 Uiso 1 1 calc R . .
H41D H 0.3820 0.9199 1.1374 0.110 Uiso 1 1 calc R . .
C413 C 0.3889(18) 1.0396(11) 1.1330(11) 0.130(8) Uani 1 1 d DU . .
H41E H 0.3005 1.0374 1.1175 0.156 Uiso 1 1 calc R . .
H41F H 0.4232 1.0888 1.1665 0.156 Uiso 1 1 calc R . .
C414 C 0.466(3) 1.039(2) 1.0660(16) 0.285(19) Uani 1 1 d DU . .
H41G H 0.4629 1.0819 1.0394 0.428 Uiso 1 1 calc R . .
H41H H 0.4341 0.9929 1.0358 0.428 Uiso 1 1 calc R . .
H41I H 0.5482 1.0429 1.0810 0.428 Uiso 1 1 calc R . .
C421 C 0.5300(11) 0.8391(7) 1.2053(6) 0.059(3) Uani 1 1 d DU . .
H42A H 0.5454 0.7963 1.2346 0.071 Uiso 1 1 calc R . .
H42B H 0.4427 0.8210 1.1829 0.071 Uiso 1 1 calc R . .
C422 C 0.6215(13) 0.8521(7) 1.1429(7) 0.071(3) Uani 1 1 d DU . .
H42C H 0.7084 0.8583 1.1638 0.085 Uiso 1 1 calc R . .
H42D H 0.6192 0.9016 1.1200 0.085 Uiso 1 1 calc R . .
C423 C 0.5877(16) 0.7816(8) 1.0818(7) 0.085(4) Uani 1 1 d DU . .
H42E H 0.6009 0.7336 1.1033 0.102 Uiso 1 1 calc R . .
H42F H 0.4971 0.7709 1.0662 0.102 Uiso 1 1 calc R . .
C424 C 0.6629(17) 0.7964(11) 1.0161(8) 0.108(6) Uani 1 1 d DU . .
H42G H 0.6365 0.7507 0.9784 0.162 Uiso 1 1 calc R . .
H42H H 0.7524 0.8044 1.0307 0.162 Uiso 1 1 calc R . .
H42I H 0.6507 0.8440 0.9948 0.162 Uiso 1 1 calc R . .
C431 C 0.4392(12) 0.8864(6) 1.3154(6) 0.056(3) Uani 1 1 d DU . .
H43A H 0.3564 0.8676 1.2874 0.067 Uiso 1 1 calc R . .
H43B H 0.4563 0.8405 1.3388 0.067 Uiso 1 1 calc R . .
C432 C 0.4281(13) 0.9482(8) 1.3781(7) 0.076(4) Uani 1 1 d DU A .
H43C H 0.4196 0.9972 1.3565 0.092 Uiso 1 1 calc R . .
H43D H 0.5048 0.9619 1.4121 0.092 Uiso 1 1 calc R . .
C433 C 0.3119(15) 0.9135(9) 1.4217(8) 0.093(5) Uani 1 1 d DU . .
H43G H 0.3014 0.8555 1.4222 0.112 Uiso 0.53(2) 1 calc PR A 2
H43H H 0.3258 0.9372 1.4746 0.112 Uiso 0.53(2) 1 calc PR A 2
H43E H 0.2416 0.8896 1.3843 0.112 Uiso 0.47(2) 1 calc PR A 1
H43F H 0.3295 0.8694 1.4481 0.112 Uiso 0.47(2) 1 calc PR A 1
C434 C 0.267(3) 0.9624(19) 1.4752(16) 0.101(12) Uani 0.47(2) 1 d PDU A 1
H43I H 0.2158 0.9314 1.5073 0.152 Uiso 0.47(2) 1 calc PRD A 1
H43J H 0.2224 0.9917 1.4508 0.152 Uiso 0.47(2) 1 calc PRD A 1
H43K H 0.3349 0.9962 1.5024 0.152 Uiso 0.47(2) 1 calc PRD A 1
C435 C 0.1970(19) 0.9271(15) 1.3904(14) 0.077(7) Uani 0.53(2) 1 d PDU A 2
H43L H 0.1382 0.9295 1.4308 0.115 Uiso 0.53(2) 1 calc PR A 2
H43M H 0.1580 0.8836 1.3524 0.115 Uiso 0.53(2) 1 calc PR A 2
H43N H 0.2171 0.9775 1.3670 0.115 Uiso 0.53(2) 1 calc PR A 2
C441 C 0.6732(11) 0.9429(6) 1.2958(6) 0.055(3) Uani 1 1 d DU . .
H44A H 0.7349 0.9557 1.2559 0.066 Uiso 1 1 calc R . .
H44B H 0.6778 0.9927 1.3277 0.066 Uiso 1 1 calc R . .
C442 C 0.7119(14) 0.8849(8) 1.3438(9) 0.086(4) Uani 1 1 d DU . .
H44C H 0.6575 0.8777 1.3878 0.103 Uiso 1 1 calc R . .
H44D H 0.6965 0.8328 1.3140 0.103 Uiso 1 1 calc R . .
C443 C 0.8481(15) 0.9099(11) 1.3719(11) 0.115(6) Uani 1 1 d DU . .
H44E H 0.8529 0.8937 1.4237 0.138 Uiso 1 1 calc R . .
H44F H 0.8964 0.8802 1.3399 0.138 Uiso 1 1 calc R . .
C444 C 0.911(2) 0.9957(12) 1.3732(15) 0.40(3) Uani 1 1 d DU . .
H44G H 0.9963 1.0039 1.3844 0.603 Uiso 1 1 calc R . .
H44H H 0.8768 1.0235 1.4094 0.603 Uiso 1 1 calc R . .
H44I H 0.8999 1.0131 1.3268 0.603 Uiso 1 1 calc RD . .
N7 N 0.816(4) 1.044(3) 1.102(3) 0.32(2) Uiso 1 1 d D . .
C19 C 0.881(4) 1.052(3) 1.158(2) 0.29(2) Uiso 1 1 d D . .
C20 C 1.010(4) 1.062(4) 1.185(3) 0.52(5) Uiso 1 1 d D . .
H20A H 1.0649 1.1066 1.1621 0.776 Uiso 1 1 calc R . .
H20B H 1.0362 1.0132 1.1701 0.776 Uiso 1 1 calc R . .
H20C H 1.0156 1.0718 1.2396 0.776 Uiso 1 1 calc RD . .


_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 O1 1.686(7) . ?
Mo1 O8 1.866(7) . ?
Mo1 O12 1.910(6) . ?
Mo1 O15 1.961(7) . ?
Mo1 O17 1.978(7) . ?
Mo1 O7 2.347(5) . ?
Mo12 O26 1.689(8) . ?
Mo12 O37 1.903(6) . ?
Mo12 O35 1.908(7) . ?
Mo12 O29 1.938(6) . ?
Mo12 O30 1.971(7) . ?
Mo12 O39 2.322(6) . ?
Mo10 O24 1.685(7) . ?
Mo10 O36 1.882(7) . ?
Mo10 O38 1.905(6) . ?
Mo10 O33 1.936(6) . ?
Mo10 O35 1.974(7) . ?
Mo10 O39 2.333(5) . ?
Mo9 O23 1.693(6) . ?
Mo9 O32 1.912(7) . ?
Mo9 O33 1.916(6) . ?
Mo9 O31 1.917(7) . ?
Mo9 O37 1.936(7) . ?
Mo9 O39 2.353(5) . ?
Mo7 N3 1.729(7) . ?
Mo7 O29 1.914(7) . ?
Mo7 O38 1.936(6) . ?
Mo7 O28 1.957(7) . ?
Mo7 O34 1.957(7) . ?
Mo7 O39 2.223(5) . ?
Mo2 O2 1.684(7) . ?
Mo2 O17 1.865(7) . ?
Mo2 O18 1.917(7) . ?
Mo2 O13 1.919(7) . ?
Mo2 O19 1.979(7) . ?
Mo2 O7 2.380(6) . ?
Mo6 N1 1.733(8) . ?
Mo6 O11 1.880(6) . ?
Mo6 O9 1.934(7) . ?
Mo6 O10 1.954(7) . ?
Mo6 O8 2.002(7) . ?
Mo6 O7 2.212(6) . ?
Mo11 O25 1.699(8) . ?
Mo11 O28 1.887(6) . ?
Mo11 O27 1.896(8) . ?
Mo11 O31 1.952(7) . ?
Mo11 O36 1.983(7) . ?
Mo11 O39 2.346(6) . ?
Mo5 O5 1.670(7) . ?
Mo5 O18 1.921(7) . ?
Mo5 O14 1.923(7) . ?
Mo5 O10 1.927(7) . ?
Mo5 O12 1.935(6) . ?
Mo5 O7 2.342(5) . ?
Mo3 O3 1.680(7) . ?
Mo3 O9 1.890(7) . ?
Mo3 O15 1.910(7) . ?
Mo3 O13 1.937(7) . ?
Mo3 O16 1.963(8) . ?
Mo3 O7 2.314(5) . ?
Mo4 O4 1.678(7) . ?
Mo4 O19 1.880(7) . ?
Mo4 O16 1.911(7) . ?
Mo4 O11 1.959(7) . ?
Mo4 O14 1.961(7) . ?
Mo4 O7 2.319(5) . ?
Mo8 O22 1.700(7) . ?
Mo8 O30 1.896(8) . ?
Mo8 O34 1.896(7) . ?
Mo8 O32 1.938(7) . ?
Mo8 O27 1.981(8) . ?
Mo8 O39 2.333(5) . ?
N1 C2 1.411(11) . ?
C1 N2 1.333(13) . ?
C1 C2 1.366(13) . ?
C2 C3 1.374(13) . ?
C3 C4 1.380(12) . ?
C4 C5 1.370(13) . ?
C5 N2 1.344(12) . ?
N2 C6 1.465(13) . ?
N3 C8 1.415(11) . ?
C7 N4 1.326(11) . ?
C7 C8 1.381(13) . ?
C8 C9 1.412(13) . ?
C9 C10 1.367(13) . ?
C10 C11 1.398(14) . ?
C11 N4 1.329(12) . ?
N4 C12 1.483(12) . ?
N5 C14 1.350(15) . ?
C13 N6 1.310(13) . ?
C13 C14 1.371(14) . ?
C14 C15 1.374(16) . ?
C15 C16 1.380(16) . ?
C16 C17 1.363(16) . ?
C17 N6 1.335(14) . ?
N6 C18 1.486(14) . ?
N8 C411 1.506(13) . ?
N8 C421 1.525(13) . ?
N8 C441 1.525(13) . ?
N8 C431 1.530(15) . ?
C411 C412 1.504(13) . ?
C412 C413 1.529(15) . ?
C413 C414 1.475(17) . ?
C421 C422 1.504(13) . ?
C422 C423 1.543(13) . ?
C423 C424 1.446(15) . ?
C431 C432 1.519(13) . ?
C432 C433 1.521(15) . ?
C433 C434 1.407(16) . ?
C433 C435 1.445(16) . ?
C441 C442 1.508(13) . ?
C442 C443 1.505(15) . ?
C443 C444 1.480(9) . ?
N7 C19 1.189(19) . ?
C19 C20 1.439(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O8 105.9(3) . . ?
O1 Mo1 O12 103.9(3) . . ?
O8 Mo1 O12 90.1(3) . . ?
O1 Mo1 O15 103.0(3) . . ?
O8 Mo1 O15 87.8(3) . . ?
O12 Mo1 O15 152.5(3) . . ?
O1 Mo1 O17 101.6(3) . . ?
O8 Mo1 O17 152.3(3) . . ?
O12 Mo1 O17 86.2(3) . . ?
O15 Mo1 O17 83.1(3) . . ?
O1 Mo1 O7 177.6(3) . . ?
O8 Mo1 O7 76.2(2) . . ?
O12 Mo1 O7 77.1(2) . . ?
O15 Mo1 O7 75.8(2) . . ?
O17 Mo1 O7 76.2(2) . . ?
O26 Mo12 O37 104.3(3) . . ?
O26 Mo12 O35 104.0(4) . . ?
O37 Mo12 O35 88.6(3) . . ?
O26 Mo12 O29 103.5(3) . . ?
O37 Mo12 O29 152.1(3) . . ?
O35 Mo12 O29 87.6(3) . . ?
O26 Mo12 O30 102.7(4) . . ?
O37 Mo12 O30 86.3(3) . . ?
O35 Mo12 O30 153.3(3) . . ?
O29 Mo12 O30 84.8(3) . . ?
O26 Mo12 O39 178.3(3) . . ?
O37 Mo12 O39 77.0(2) . . ?
O35 Mo12 O39 77.1(2) . . ?
O29 Mo12 O39 75.2(2) . . ?
O30 Mo12 O39 76.2(2) . . ?
O24 Mo10 O36 104.9(4) . . ?
O24 Mo10 O38 105.1(3) . . ?
O36 Mo10 O38 89.3(3) . . ?
O24 Mo10 O33 101.4(3) . . ?
O36 Mo10 O33 88.6(3) . . ?
O38 Mo10 O33 153.0(3) . . ?
O24 Mo10 O35 102.0(4) . . ?
O36 Mo10 O35 153.0(3) . . ?
O38 Mo10 O35 85.2(3) . . ?
O33 Mo10 O35 84.6(3) . . ?
O24 Mo10 O39 177.3(3) . . ?
O36 Mo10 O39 77.4(2) . . ?
O38 Mo10 O39 76.1(2) . . ?
O33 Mo10 O39 77.1(2) . . ?
O35 Mo10 O39 75.6(2) . . ?
O23 Mo9 O32 103.0(3) . . ?
O23 Mo9 O33 103.7(3) . . ?
O32 Mo9 O33 153.2(3) . . ?
O23 Mo9 O31 103.5(3) . . ?
O32 Mo9 O31 88.8(3) . . ?
O33 Mo9 O31 87.9(3) . . ?
O23 Mo9 O37 103.2(3) . . ?
O32 Mo9 O37 85.6(3) . . ?
O33 Mo9 O37 85.4(3) . . ?
O31 Mo9 O37 153.3(3) . . ?
O23 Mo9 O39 178.7(3) . . ?
O32 Mo9 O39 76.3(2) . . ?
O33 Mo9 O39 77.0(2) . . ?
O31 Mo9 O39 77.6(2) . . ?
O37 Mo9 O39 75.7(2) . . ?
N3 Mo7 O29 103.7(3) . . ?
N3 Mo7 O38 104.6(3) . . ?
O29 Mo7 O38 88.3(3) . . ?
N3 Mo7 O28 100.0(3) . . ?
O29 Mo7 O28 156.1(3) . . ?
O38 Mo7 O28 87.9(3) . . ?
N3 Mo7 O34 99.4(3) . . ?
O29 Mo7 O34 88.6(3) . . ?
O38 Mo7 O34 155.8(3) . . ?
O28 Mo7 O34 85.2(3) . . ?
N3 Mo7 O39 176.6(3) . . ?
O29 Mo7 O39 78.0(2) . . ?
O38 Mo7 O39 78.3(2) . . ?
O28 Mo7 O39 78.1(2) . . ?
O34 Mo7 O39 77.6(2) . . ?
O2 Mo2 O17 104.1(3) . . ?
O2 Mo2 O18 105.1(4) . . ?
O17 Mo2 O18 88.7(3) . . ?
O2 Mo2 O13 102.5(3) . . ?
O17 Mo2 O13 88.7(3) . . ?
O18 Mo2 O13 152.1(3) . . ?
O2 Mo2 O19 103.5(3) . . ?
O17 Mo2 O19 152.4(3) . . ?
O18 Mo2 O19 84.1(3) . . ?
O13 Mo2 O19 85.5(3) . . ?
O2 Mo2 O7 177.9(3) . . ?
O17 Mo2 O7 77.4(2) . . ?
O18 Mo2 O7 76.3(2) . . ?
O13 Mo2 O7 76.0(2) . . ?
O19 Mo2 O7 75.0(2) . . ?
N1 Mo6 O11 103.7(4) . . ?
N1 Mo6 O9 101.9(4) . . ?
O11 Mo6 O9 89.7(3) . . ?
N1 Mo6 O10 101.8(4) . . ?
O11 Mo6 O10 89.8(3) . . ?
O9 Mo6 O10 155.7(3) . . ?
N1 Mo6 O8 100.0(3) . . ?
O11 Mo6 O8 156.3(3) . . ?
O9 Mo6 O8 85.4(3) . . ?
O10 Mo6 O8 85.4(3) . . ?
N1 Mo6 O7 177.0(3) . . ?
O11 Mo6 O7 79.3(2) . . ?
O9 Mo6 O7 77.9(2) . . ?
O10 Mo6 O7 78.2(2) . . ?
O8 Mo6 O7 77.0(2) . . ?
O25 Mo11 O28 104.3(3) . . ?
O25 Mo11 O27 104.4(4) . . ?
O28 Mo11 O27 89.9(3) . . ?
O25 Mo11 O31 102.0(3) . . ?
O28 Mo11 O31 153.3(3) . . ?
O27 Mo11 O31 88.0(3) . . ?
O25 Mo11 O36 102.9(4) . . ?
O28 Mo11 O36 86.6(3) . . ?
O27 Mo11 O36 152.5(3) . . ?
O31 Mo11 O36 83.1(3) . . ?
O25 Mo11 O39 178.0(3) . . ?
O28 Mo11 O39 76.4(2) . . ?
O27 Mo11 O39 77.4(3) . . ?
O31 Mo11 O39 77.2(2) . . ?
O36 Mo11 O39 75.3(2) . . ?
O5 Mo5 O18 104.2(4) . . ?
O5 Mo5 O14 102.3(4) . . ?
O18 Mo5 O14 87.1(3) . . ?
O5 Mo5 O10 103.1(4) . . ?
O18 Mo5 O10 152.6(3) . . ?
O14 Mo5 O10 87.4(3) . . ?
O5 Mo5 O12 104.5(3) . . ?
O18 Mo5 O12 87.0(3) . . ?
O14 Mo5 O12 153.3(3) . . ?
O10 Mo5 O12 86.0(3) . . ?
O5 Mo5 O7 178.2(4) . . ?
O18 Mo5 O7 77.2(3) . . ?
O14 Mo5 O7 76.5(2) . . ?
O10 Mo5 O7 75.5(2) . . ?
O12 Mo5 O7 76.8(2) . . ?
O3 Mo3 O9 106.3(4) . . ?
O3 Mo3 O15 103.6(4) . . ?
O9 Mo3 O15 89.8(3) . . ?
O3 Mo3 O13 100.2(4) . . ?
O9 Mo3 O13 153.4(3) . . ?
O15 Mo3 O13 86.5(3) . . ?
O3 Mo3 O16 102.9(4) . . ?
O9 Mo3 O16 86.5(3) . . ?
O15 Mo3 O16 153.2(3) . . ?
O13 Mo3 O16 85.0(3) . . ?
O3 Mo3 O7 177.2(3) . . ?
O9 Mo3 O7 76.2(2) . . ?
O15 Mo3 O7 77.5(2) . . ?
O13 Mo3 O7 77.3(2) . . ?
O16 Mo3 O7 75.8(2) . . ?
O4 Mo4 O19 103.3(3) . . ?
O4 Mo4 O16 102.6(4) . . ?
O19 Mo4 O16 89.3(3) . . ?
O4 Mo4 O11 103.3(3) . . ?
O19 Mo4 O11 153.3(3) . . ?
O16 Mo4 O11 86.5(3) . . ?
O4 Mo4 O14 104.4(4) . . ?
O19 Mo4 O14 87.0(3) . . ?
O16 Mo4 O14 153.0(3) . . ?
O11 Mo4 O14 85.0(3) . . ?
O4 Mo4 O7 178.2(3) . . ?
O19 Mo4 O7 78.3(2) . . ?
O16 Mo4 O7 76.7(3) . . ?
O11 Mo4 O7 75.1(2) . . ?
O14 Mo4 O7 76.4(2) . . ?
O22 Mo8 O30 105.0(4) . . ?
O22 Mo8 O34 103.7(4) . . ?
O30 Mo8 O34 90.2(3) . . ?
O22 Mo8 O32 103.7(4) . . ?
O30 Mo8 O32 87.7(3) . . ?
O34 Mo8 O32 152.1(3) . . ?
O22 Mo8 O27 101.4(4) . . ?
O30 Mo8 O27 153.5(3) . . ?
O34 Mo8 O27 85.0(3) . . ?
O32 Mo8 O27 84.6(3) . . ?
O22 Mo8 O39 177.7(4) . . ?
O30 Mo8 O39 77.3(2) . . ?
O34 Mo8 O39 76.1(2) . . ?
O32 Mo8 O39 76.3(2) . . ?
O27 Mo8 O39 76.2(3) . . ?
Mo10 O38 Mo7 114.9(3) . . ?
Mo12 O37 Mo9 117.9(3) . . ?
Mo1 O8 Mo6 115.2(3) . . ?
Mo10 O36 Mo11 117.5(3) . . ?
Mo12 O35 Mo10 116.7(3) . . ?
Mo3 O9 Mo6 115.1(3) . . ?
Mo8 O34 Mo7 115.1(3) . . ?
Mo9 O33 Mo10 116.8(3) . . ?
Mo9 O32 Mo8 117.9(3) . . ?
Mo9 O31 Mo11 116.3(3) . . ?
Mo8 O30 Mo12 116.6(3) . . ?
Mo7 O29 Mo12 115.3(3) . . ?
Mo11 O28 Mo7 115.1(3) . . ?
Mo5 O10 Mo6 114.6(3) . . ?
Mo6 O7 Mo3 90.9(2) . . ?
Mo6 O7 Mo4 90.9(2) . . ?
Mo3 O7 Mo4 90.74(19) . . ?
Mo6 O7 Mo5 91.6(2) . . ?
Mo3 O7 Mo5 177.3(3) . . ?
Mo4 O7 Mo5 90.33(19) . . ?
Mo6 O7 Mo1 91.50(18) . . ?
Mo3 O7 Mo1 89.94(19) . . ?
Mo4 O7 Mo1 177.5(3) . . ?
Mo5 O7 Mo1 88.89(18) . . ?
Mo6 O7 Mo2 179.9(3) . . ?
Mo3 O7 Mo2 89.14(19) . . ?
Mo4 O7 Mo2 89.19(18) . . ?
Mo5 O7 Mo2 88.40(19) . . ?
Mo1 O7 Mo2 88.4(2) . . ?
Mo6 O11 Mo4 114.7(3) . . ?
Mo7 O39 Mo12 91.4(2) . . ?
Mo7 O39 Mo10 90.60(19) . . ?
Mo12 O39 Mo10 90.5(2) . . ?
Mo7 O39 Mo8 91.04(19) . . ?
Mo12 O39 Mo8 89.92(19) . . ?
Mo10 O39 Mo8 178.3(3) . . ?
Mo7 O39 Mo11 90.41(19) . . ?
Mo12 O39 Mo11 178.1(3) . . ?
Mo10 O39 Mo11 89.85(19) . . ?
Mo8 O39 Mo11 89.7(2) . . ?
Mo7 O39 Mo9 179.0(3) . . ?
Mo12 O39 Mo9 89.39(18) . . ?
Mo10 O39 Mo9 88.89(18) . . ?
Mo8 O39 Mo9 89.47(19) . . ?
Mo11 O39 Mo9 88.8(2) . . ?
Mo1 O12 Mo5 117.3(3) . . ?
Mo2 O13 Mo3 117.4(3) . . ?
Mo5 O14 Mo4 116.7(3) . . ?
Mo3 O15 Mo1 116.7(3) . . ?
Mo4 O16 Mo3 116.7(3) . . ?
Mo11 O27 Mo8 116.6(4) . . ?
Mo2 O17 Mo1 118.0(3) . . ?
Mo2 O18 Mo5 118.1(3) . . ?
Mo4 O19 Mo2 117.5(3) . . ?
C2 N1 Mo6 170.8(7) . . ?
N2 C1 C2 120.4(9) . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 N1 118.8(9) . . ?
C3 C2 N1 120.8(9) . . ?
C2 C3 C4 118.6(9) . . ?
C5 C4 C3 119.2(9) . . ?
N2 C5 C4 120.9(8) . . ?
C1 N2 C5 120.4(9) . . ?
C1 N2 C6 121.1(10) . . ?
C5 N2 C6 118.5(10) . . ?
C8 N3 Mo7 168.9(8) . . ?
N4 C7 C8 120.2(9) . . ?
C7 C8 C9 119.3(8) . . ?
C7 C8 N3 120.7(8) . . ?
C9 C8 N3 119.9(8) . . ?
C10 C9 C8 118.2(9) . . ?
C9 C10 C11 120.0(9) . . ?
N4 C11 C10 119.7(8) . . ?
C7 N4 C11 122.4(8) . . ?
C7 N4 C12 120.4(9) . . ?
C11 N4 C12 117.3(8) . . ?
N6 C13 C14 122.0(10) . . ?
N5 C14 C13 119.6(11) . . ?
N5 C14 C15 123.7(11) . . ?
C13 C14 C15 116.6(10) . . ?
C14 C15 C16 122.5(11) . . ?
C17 C16 C15 115.9(11) . . ?
N6 C17 C16 122.4(10) . . ?
C13 N6 C17 120.6(9) . . ?
C13 N6 C18 119.6(9) . . ?
C17 N6 C18 119.8(9) . . ?
C411 N8 C421 111.7(9) . . ?
C411 N8 C441 106.4(8) . . ?
C421 N8 C441 111.1(9) . . ?
C411 N8 C431 111.6(9) . . ?
C421 N8 C431 103.6(8) . . ?
C441 N8 C431 112.6(9) . . ?
C412 C411 N8 117.3(9) . . ?
C411 C412 C413 110.3(11) . . ?
C414 C413 C412 107.8(17) . . ?
C422 C421 N8 113.0(9) . . ?
C421 C422 C423 110.7(10) . . ?
C424 C423 C422 112.4(12) . . ?
C432 C431 N8 116.3(10) . . ?
C431 C432 C433 108.1(11) . . ?
C434 C433 C435 72.0(19) . . ?
C434 C433 C432 120.0(18) . . ?
C435 C433 C432 113.3(15) . . ?
C442 C441 N8 114.7(10) . . ?
C443 C442 C441 114.2(12) . . ?
C444 C443 C442 116.2(14) . . ?
N7 C19 C20 143(5) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         3.476
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_Mo6-3Py-Et
_database_code_depnum_ccdc_archive 'CCDC 963554'
_audit_update_record             
;
2013-09-27 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H68 Mo12 N8 O36'
_chemical_formula_weight         2376.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.885(2)
_cell_length_b                   17.838(4)
_cell_length_c                   18.104(4)
_cell_angle_alpha                94.83(3)
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                105.85(3)
_cell_volume                     3365.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4449
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29008
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13054
_reflns_number_gt                11499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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)+(0.0154P)²+17.6862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13054
_refine_ls_number_parameters     887
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.86863(5) 0.60766(3) 0.60344(3) 0.01244(11) Uani 1 1 d . . .
Mo2 Mo 0.92012(5) 0.79653(3) 0.62294(3) 0.01770(12) Uani 1 1 d . . .
Mo3 Mo 1.06991(5) 0.70900(3) 0.73332(3) 0.01770(12) Uani 1 1 d . . .
Mo4 Mo 1.16923(5) 0.62351(3) 0.58696(3) 0.01701(12) Uani 1 1 d . . .
Mo5 Mo 1.02016(5) 0.71184(3) 0.47660(3) 0.01635(11) Uani 1 1 d . . .
Mo6 Mo 1.22799(5) 0.81533(3) 0.60767(3) 0.01992(12) Uani 1 1 d . . .
Mo7 Mo -0.38266(5) 0.38578(3) -0.04778(3) 0.01828(12) Uani 1 1 d . . .
Mo8 Mo -0.55778(5) 0.21160(3) -0.10982(3) 0.02028(12) Uani 1 1 d . . .
Mo9 Mo -0.63454(5) 0.28706(3) -0.25730(3) 0.01496(11) Uani 1 1 d . . .
Mo10 Mo -0.45429(5) 0.46039(3) -0.19360(3) 0.01832(12) Uani 1 1 d . . .
Mo11 Mo -0.68027(5) 0.36219(3) -0.09151(3) 0.01851(12) Uani 1 1 d . . .
Mo12 Mo -0.33063(5) 0.31014(3) -0.20985(3) 0.01942(12) Uani 1 1 d . . .
O1 O 1.0412(3) 0.7076(2) 0.6058(2) 0.0120(8) Uani 1 1 d . . .
O2 O 0.8291(4) 0.8588(2) 0.6359(2) 0.0239(10) Uani 1 1 d . . .
O3 O 1.0868(4) 0.7062(3) 0.8261(2) 0.0216(9) Uani 1 1 d . . .
O4 O 1.2689(4) 0.5663(3) 0.5738(2) 0.0213(10) Uani 1 1 d . . .
O5 O 1.0092(4) 0.7172(3) 0.3845(2) 0.0226(10) Uani 1 1 d . . .
O6 O 1.3592(4) 0.8914(3) 0.6133(3) 0.0301(11) Uani 1 1 d . . .
O7 O 0.7960(4) 0.6944(2) 0.6131(2) 0.0159(9) Uani 1 1 d . . .
O8 O 0.9173(4) 0.6214(2) 0.7061(2) 0.0168(9) Uani 1 1 d . . .
O9 O 1.0051(4) 0.5555(2) 0.5861(2) 0.0170(9) Uani 1 1 d . . .
O10 O 0.8858(4) 0.6274(2) 0.4959(2) 0.0161(9) Uani 1 1 d . . .
O11 O 0.9265(4) 0.7823(2) 0.5161(2) 0.0179(9) Uani 1 1 d . . .
O12 O 1.0885(4) 0.8629(2) 0.6256(2) 0.0226(10) Uani 1 1 d . . .
O13 O 0.9559(4) 0.7747(2) 0.7230(2) 0.0199(9) Uani 1 1 d . . .
O14 O 1.2055(4) 0.7933(2) 0.7127(2) 0.0209(9) Uani 1 1 d . . .
O15 O 1.1641(4) 0.6382(2) 0.6946(2) 0.0151(8) Uani 1 1 d . . .
O16 O 1.2929(4) 0.7271(2) 0.5978(2) 0.0193(9) Uani 1 1 d . . .
O17 O 1.1367(4) 0.6471(2) 0.4883(2) 0.0181(9) Uani 1 1 d . . .
O18 O 1.1747(4) 0.7988(2) 0.5074(2) 0.0210(9) Uani 1 1 d . . .
O19 O -0.5031(3) 0.3377(2) -0.1485(2) 0.0123(8) Uani 1 1 d . . .
O20 O -0.5949(4) 0.1219(3) -0.0792(3) 0.0302(11) Uani 1 1 d . . .
O21 O -0.7289(4) 0.2515(2) -0.3347(2) 0.0197(9) Uani 1 1 d . . .
O22 O -0.4191(4) 0.5486(3) -0.2272(3) 0.0267(10) Uani 1 1 d . . .
O23 O -0.8051(4) 0.3815(3) -0.0485(2) 0.0244(10) Uani 1 1 d . . .
O24 O -0.2093(4) 0.2899(3) -0.2555(2) 0.0263(10) Uani 1 1 d . . .
O25 O -0.3563(4) 0.4777(2) -0.1029(2) 0.0198(9) Uani 1 1 d . . .
O26 O -0.5392(4) 0.3989(3) -0.0159(2) 0.0196(9) Uani 1 1 d . . .
O27 O -0.4402(4) 0.2753(3) -0.0332(2) 0.0194(9) Uani 1 1 d . . .
O28 O -0.2585(4) 0.3551(3) -0.1177(2) 0.0212(9) Uani 1 1 d . . .
O29 O -0.6848(4) 0.2584(3) -0.0665(2) 0.0193(9) Uani 1 1 d . . .
O30 O -0.6557(4) 0.1974(2) -0.2013(2) 0.0202(9) Uani 1 1 d . . .
O31 O -0.4095(4) 0.2143(3) -0.1674(2) 0.0207(9) Uani 1 1 d . . .
O32 O -0.7502(4) 0.3170(2) -0.1863(2) 0.0172(9) Uani 1 1 d . . .
O33 O -0.5737(4) 0.3950(2) -0.2691(2) 0.0173(9) Uani 1 1 d . . .
O34 O -0.4755(4) 0.2747(2) -0.2839(2) 0.0192(9) Uani 1 1 d . . .
O35 O -0.6030(4) 0.4576(2) -0.1361(2) 0.0185(9) Uani 1 1 d . . .
O36 O -0.3283(4) 0.4131(2) -0.2373(2) 0.0181(9) Uani 1 1 d . . .
N1 N 0.7318(4) 0.5286(3) 0.5986(3) 0.0153(10) Uani 1 1 d . . .
C1 C 0.6202(5) 0.3927(3) 0.5746(3) 0.0145(12) Uani 1 1 d . . .
H1 H 0.6991 0.3798 0.5786 0.017 Uiso 1 1 calc R . .
C2 C 0.6184(5) 0.4701(3) 0.5880(3) 0.0127(11) Uani 1 1 d . . .
C3 C 0.5010(5) 0.4877(3) 0.5868(3) 0.0150(12) Uani 1 1 d . . .
H3 H 0.4968 0.5398 0.5986 0.018 Uiso 1 1 calc R . .
C4 C 0.3910(6) 0.4276(4) 0.5682(3) 0.0172(13) Uani 1 1 d . . .
H4 H 0.3102 0.4383 0.5666 0.021 Uiso 1 1 calc R . .
N2 N 0.5122(4) 0.3360(3) 0.5562(2) 0.0148(10) Uani 1 1 d . . .
C5 C 0.3987(5) 0.3532(3) 0.5522(3) 0.0163(12) Uani 1 1 d . . .
H5 H 0.3230 0.3125 0.5379 0.020 Uiso 1 1 calc R . .
C6 C 0.5197(6) 0.2534(4) 0.5443(3) 0.0228(14) Uani 1 1 d . . .
H6A H 0.4970 0.2276 0.5904 0.027 Uiso 1 1 calc R . .
H6B H 0.6089 0.2538 0.5344 0.027 Uiso 1 1 calc R . .
C7 C 0.4324(7) 0.2063(4) 0.4808(4) 0.0355(17) Uani 1 1 d . . .
H7A H 0.4410 0.1529 0.4758 0.053 Uiso 1 1 calc R . .
H7B H 0.4557 0.2307 0.4348 0.053 Uiso 1 1 calc R . .
H7C H 0.3436 0.2048 0.4907 0.053 Uiso 1 1 calc R . .
N3 N -0.2728(5) 0.4190(3) 0.0273(3) 0.0193(11) Uani 1 1 d . . .
C8 C -0.1577(5) 0.4751(3) 0.1425(3) 0.0167(12) Uani 1 1 d . . .
H8 H -0.2332 0.4847 0.1615 0.020 Uiso 1 1 calc R . .
C9 C -0.1596(6) 0.4398(4) 0.0716(3) 0.0180(13) Uani 1 1 d . . .
C10 C -0.0501(6) 0.4232(4) 0.0445(3) 0.0190(13) Uani 1 1 d . . .
H10 H -0.0518 0.3971 -0.0037 0.023 Uiso 1 1 calc R . .
C11 C 0.0602(6) 0.4456(4) 0.0889(3) 0.0195(13) Uani 1 1 d . . .
H11 H 0.1363 0.4358 0.0712 0.023 Uiso 1 1 calc R . .
C12 C 0.0610(5) 0.4823(3) 0.1591(3) 0.0168(12) Uani 1 1 d . . .
H12 H 0.1377 0.4979 0.1896 0.020 Uiso 1 1 calc R . .
N4 N -0.0473(5) 0.4960(3) 0.1847(3) 0.0145(10) Uani 1 1 d . . .
C13 C -0.0376(6) 0.5378(4) 0.2615(3) 0.0196(13) Uani 1 1 d . . .
H13A H -0.0021 0.5086 0.2967 0.023 Uiso 1 1 calc R . .
H13B H 0.0231 0.5905 0.2617 0.023 Uiso 1 1 calc R . .
C14 C -0.1628(6) 0.5464(4) 0.2882(3) 0.0207(13) Uani 1 1 d . . .
H14A H -0.1494 0.5744 0.3380 0.031 Uiso 1 1 calc R . .
H14B H -0.2227 0.4945 0.2899 0.031 Uiso 1 1 calc R . .
H14C H -0.1981 0.5760 0.2541 0.031 Uiso 1 1 calc R . .
N5 N -0.6300(7) 0.7592(5) -0.1150(4) 0.063(2) Uani 1 1 d . . .
H5A H -0.6232 0.7615 -0.0663 0.075 Uiso 1 1 calc R . .
H5B H -0.6961 0.7691 -0.1370 0.075 Uiso 1 1 calc R . .
C15 C -0.4349(7) 0.7245(4) -0.1231(4) 0.0308(16) Uani 1 1 d . . .
H15 H -0.4313 0.7210 -0.0711 0.037 Uiso 1 1 calc R . .
C16 C -0.5396(7) 0.7404(5) -0.1558(4) 0.0368(18) Uani 1 1 d . . .
C17 C -0.5415(8) 0.7416(7) -0.2337(5) 0.059(3) Uani 1 1 d . . .
H17 H -0.6103 0.7539 -0.2586 0.071 Uiso 1 1 calc R . .
C18 C -0.4454(7) 0.7253(6) -0.2737(4) 0.049(2) Uani 1 1 d . . .
H18 H -0.4503 0.7226 -0.3263 0.059 Uiso 1 1 calc R . .
C19 C -0.3409(7) 0.7128(5) -0.2367(4) 0.0374(18) Uani 1 1 d . . .
H19 H -0.2717 0.7034 -0.2634 0.045 Uiso 1 1 calc R . .
N6 N -0.3392(5) 0.7140(3) -0.1627(3) 0.0255(13) Uani 1 1 d . . .
C20 C -0.2294(7) 0.6986(5) -0.1255(4) 0.0339(18) Uani 1 1 d . . .
H20A H -0.1854 0.6716 -0.1618 0.041 Uiso 1 1 calc R . .
H20B H -0.2592 0.6635 -0.0862 0.041 Uiso 1 1 calc R . .
C21 C -0.1374(7) 0.7726(6) -0.0919(4) 0.051(2) Uani 1 1 d . . .
H21A H -0.0649 0.7604 -0.0672 0.077 Uiso 1 1 calc R . .
H21B H -0.1804 0.7990 -0.0554 0.077 Uiso 1 1 calc R . .
H21C H -0.1063 0.8070 -0.1309 0.077 Uiso 1 1 calc R . .
N9 N -1.0430(5) 0.0794(3) -0.2519(3) 0.0254(12) Uani 1 1 d . . .
C311 C -1.0146(6) 0.0170(4) -0.2070(4) 0.0292(16) Uani 1 1 d D . .
H31A H -1.0856 -0.0004 -0.1738 0.035 Uiso 1 1 calc R . .
H31B H -1.0133 -0.0287 -0.2417 0.035 Uiso 1 1 calc R . .
C312 C -0.8905(7) 0.0422(5) -0.1606(5) 0.049(2) Uani 1 1 d D B .
H31C H -0.8903 0.0882 -0.1259 0.059 Uiso 1 1 calc R . .
H31D H -0.8184 0.0581 -0.1934 0.059 Uiso 1 1 calc R . .
C313 C -0.8719(8) -0.0240(4) -0.1163(4) 0.0416(19) Uani 1 1 d DU . .
H31E H -0.8185 -0.0023 -0.0703 0.050 Uiso 0.50 1 calc PR A -3
H31F H -0.9554 -0.0573 -0.1028 0.050 Uiso 0.50 1 calc PR A -3
H31G H -0.8962 -0.0747 -0.1473 0.050 Uiso 0.50 1 calc PR A -1
H31H H -0.7818 -0.0131 -0.0977 0.050 Uiso 0.50 1 calc PR A -1
C314 C -0.9610(17) -0.0249(11) -0.0518(8) 0.054(5) Uani 0.50 1 d PDU B -1
H31I H -0.9559 -0.0667 -0.0209 0.082 Uiso 0.50 1 calc PR B -1
H31J H -1.0491 -0.0344 -0.0715 0.082 Uiso 0.50 1 calc PR B -1
H31K H -0.9347 0.0256 -0.0217 0.082 Uiso 0.50 1 calc PR B -1
C315 C -0.8058(17) -0.0709(9) -0.1669(9) 0.050(4) Uani 0.50 1 d PDU B -3
H31L H -0.7924 -0.1147 -0.1416 0.074 Uiso 0.50 1 calc PR B -3
H31M H -0.7231 -0.0372 -0.1793 0.074 Uiso 0.50 1 calc PR B -3
H31N H -0.8592 -0.0911 -0.2125 0.074 Uiso 0.50 1 calc PR B -3
C321 C -1.1770(6) 0.0440(4) -0.2869(4) 0.0334(17) Uani 1 1 d D C .
H32A H -1.1781 -0.0054 -0.3165 0.040 Uiso 1 1 calc R . .
H32B H -1.2363 0.0303 -0.2464 0.040 Uiso 1 1 calc R . .
C322 C -1.2289(7) 0.0933(5) -0.3360(5) 0.044(2) Uani 1 1 d DU . .
H32E H -1.1697 0.1061 -0.3767 0.053 Uiso 0.489(15) 1 calc PR C 4
H32F H -1.2250 0.1433 -0.3064 0.053 Uiso 0.489(15) 1 calc PR C 4
H32C H -1.1831 0.1001 -0.3826 0.053 Uiso 0.511(15) 1 calc PR C 2
H32D H -1.2236 0.1454 -0.3103 0.053 Uiso 0.511(15) 1 calc PR C 2
C325 C -1.3631(12) 0.0617(16) -0.3712(11) 0.046(6) Uani 0.489(15) 1 d PDU C 4
H32L H -1.3789 0.0056 -0.3888 0.055 Uiso 0.489(15) 1 calc PR C 4
H32M H -1.3727 0.0905 -0.4144 0.055 Uiso 0.489(15) 1 calc PR C 4
C326 C -1.4594(13) 0.0713(11) -0.3141(11) 0.059(6) Uani 0.489(15) 1 d PDU C 4
H32N H -1.5463 0.0503 -0.3364 0.089 Uiso 0.489(15) 1 calc PR C 4
H32O H -1.4446 0.1269 -0.2976 0.089 Uiso 0.489(15) 1 calc PR C 4
H32P H -1.4494 0.0428 -0.2714 0.089 Uiso 0.489(15) 1 calc PR C 4
C323 C -1.3700(13) 0.0435(11) -0.3510(12) 0.033(5) Uani 0.511(15) 1 d PDU C 2
H32G H -1.3731 -0.0089 -0.3753 0.039 Uiso 0.511(15) 1 calc PR C 2
H32H H -1.4136 0.0366 -0.3037 0.039 Uiso 0.511(15) 1 calc PR C 2
C324 C -1.4348(14) 0.0860(9) -0.4007(9) 0.044(5) Uani 0.511(15) 1 d PDU C 2
H32I H -1.5237 0.0553 -0.4119 0.067 Uiso 0.511(15) 1 calc PR C 2
H32J H -1.3899 0.0932 -0.4470 0.067 Uiso 0.511(15) 1 calc PR C 2
H32K H -1.4329 0.1372 -0.3756 0.067 Uiso 0.511(15) 1 calc PR C 2
C331 C -1.0368(6) 0.1543(4) -0.2023(4) 0.0248(14) Uani 1 1 d . . .
H33A H -0.9484 0.1760 -0.1808 0.030 Uiso 1 1 calc R . .
H33B H -1.0553 0.1931 -0.2337 0.030 Uiso 1 1 calc R . .
C332 C -1.1278(6) 0.1445(4) -0.1393(4) 0.0284(15) Uani 1 1 d . . .
H33C H -1.1262 0.0971 -0.1148 0.034 Uiso 1 1 calc R . .
H33D H -1.2161 0.1375 -0.1593 0.034 Uiso 1 1 calc R . .
C333 C -1.0895(7) 0.2159(4) -0.0826(4) 0.0272(15) Uani 1 1 d . . .
H33E H -1.0002 0.2238 -0.0640 0.033 Uiso 1 1 calc R . .
H33F H -1.0936 0.2629 -0.1069 0.033 Uiso 1 1 calc R . .
C334 C -1.1767(7) 0.2063(4) -0.0178(4) 0.0331(17) Uani 1 1 d . . .
H33G H -1.1500 0.2530 0.0176 0.050 Uiso 1 1 calc R . .
H33H H -1.1715 0.1603 0.0068 0.050 Uiso 1 1 calc R . .
H33I H -1.2650 0.1993 -0.0361 0.050 Uiso 1 1 calc R . .
C341 C -0.9443(6) 0.1038(4) -0.3091(4) 0.0230(14) Uani 1 1 d . . .
H34A H -0.9687 0.1428 -0.3379 0.028 Uiso 1 1 calc R . .
H34B H -0.8610 0.1302 -0.2827 0.028 Uiso 1 1 calc R . .
C342 C -0.9266(6) 0.0387(4) -0.3630(4) 0.0275(15) Uani 1 1 d . . .
H34C H -1.0105 0.0073 -0.3858 0.033 Uiso 1 1 calc R . .
H34D H -0.8881 0.0037 -0.3365 0.033 Uiso 1 1 calc R . .
C343 C -0.8395(7) 0.0740(4) -0.4232(4) 0.0290(15) Uani 1 1 d . . .
H34E H -0.8804 0.1075 -0.4503 0.035 Uiso 1 1 calc R . .
H34F H -0.7580 0.1078 -0.3994 0.035 Uiso 1 1 calc R . .
C344 C -0.8109(7) 0.0128(4) -0.4783(4) 0.0352(17) Uani 1 1 d . . .
H34G H -0.7555 0.0387 -0.5158 0.053 Uiso 1 1 calc R . .
H34H H -0.8911 -0.0204 -0.5025 0.053 Uiso 1 1 calc R . .
H34I H -0.7678 -0.0195 -0.4521 0.053 Uiso 1 1 calc R . .
N7 N -0.648(2) 1.0655(16) 0.1263(15) 0.082(4) Uani 0.50 1 d PD D -3
C71 C -0.575(2) 1.0585(14) 0.1549(14) 0.082(4) Uani 0.50 1 d PD D -3
C72 C -0.4403(19) 1.0624(13) 0.1765(13) 0.082(4) Uani 0.50 1 d PD D -3
H72A H -0.3838 1.1128 0.1655 0.123 Uiso 0.50 1 calc PR D -3
H72B H -0.4156 1.0198 0.1485 0.123 Uiso 0.50 1 calc PR D -3
H72C H -0.4329 1.0572 0.2298 0.123 Uiso 0.50 1 calc PR D -3
N8 N -0.6999(17) 1.0606(12) 0.1110(12) 0.065(4) Uani 0.50 1 d PD E -1
C81 C -0.623(2) 1.0501(14) 0.0889(13) 0.065(4) Uani 0.50 1 d PD E -1
C82 C -0.5116(17) 1.0317(11) 0.0529(11) 0.065(4) Uani 0.50 1 d PD E -1
H82A H -0.5357 1.0118 0.0009 0.097 Uiso 0.50 1 calc PR E -1
H82B H -0.4860 0.9919 0.0788 0.097 Uiso 0.50 1 calc PR E -1
H82C H -0.4400 1.0792 0.0551 0.097 Uiso 0.50 1 calc PR E -1


_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 N1 1.744(5) . ?
Mo1 O8 1.896(4) . ?
Mo1 O7 1.918(4) . ?
Mo1 O9 1.976(4) . ?
Mo1 O10 2.011(4) . ?
Mo1 O1 2.205(4) . ?
Mo2 O2 1.686(4) . ?
Mo2 O12 1.888(4) . ?
Mo2 O11 1.935(4) . ?
Mo2 O13 1.937(4) . ?
Mo2 O7 1.940(4) . ?
Mo2 O1 2.331(4) . ?
Mo3 O3 1.692(4) . ?
Mo3 O14 1.868(4) . ?
Mo3 O15 1.932(4) . ?
Mo3 O13 1.941(4) . ?
Mo3 O8 1.963(4) . ?
Mo3 O1 2.318(4) . ?
Mo4 O4 1.690(4) . ?
Mo4 O9 1.864(4) . ?
Mo4 O17 1.915(4) . ?
Mo4 O15 1.949(4) . ?
Mo4 O16 1.958(4) . ?
Mo4 O1 2.321(4) . ?
Mo5 O5 1.681(4) . ?
Mo5 O10 1.856(4) . ?
Mo5 O11 1.927(4) . ?
Mo5 O17 1.953(4) . ?
Mo5 O18 1.982(4) . ?
Mo5 O1 2.355(4) . ?
Mo6 O6 1.674(4) . ?
Mo6 O18 1.867(4) . ?
Mo6 O16 1.890(4) . ?
Mo6 O12 1.952(4) . ?
Mo6 O14 1.982(4) . ?
Mo6 O1 2.383(4) . ?
Mo7 N3 1.739(5) . ?
Mo7 O26 1.881(4) . ?
Mo7 O27 1.942(4) . ?
Mo7 O25 1.950(4) . ?
Mo7 O28 2.025(4) . ?
Mo7 O19 2.186(4) . ?
Mo8 O20 1.684(4) . ?
Mo8 O30 1.907(4) . ?
Mo8 O27 1.925(4) . ?
Mo8 O31 1.934(4) . ?
Mo8 O29 1.948(4) . ?
Mo8 O19 2.336(4) . ?
Mo9 O21 1.686(4) . ?
Mo9 O34 1.873(4) . ?
Mo9 O33 1.890(4) . ?
Mo9 O30 1.930(4) . ?
Mo9 O32 1.963(4) . ?
Mo9 O19 2.366(4) . ?
Mo10 O22 1.684(4) . ?
Mo10 O25 1.891(4) . ?
Mo10 O33 1.933(4) . ?
Mo10 O35 1.938(4) . ?
Mo10 O36 1.948(4) . ?
Mo10 O19 2.330(4) . ?
Mo11 O23 1.684(4) . ?
Mo11 O32 1.882(4) . ?
Mo11 O29 1.931(4) . ?
Mo11 O35 1.934(4) . ?
Mo11 O26 1.963(4) . ?
Mo11 O19 2.336(4) . ?
Mo12 O24 1.679(4) . ?
Mo12 O28 1.846(4) . ?
Mo12 O31 1.924(4) . ?
Mo12 O36 1.935(4) . ?
Mo12 O34 1.972(4) . ?
Mo12 O19 2.349(4) . ?
N1 C2 1.379(7) . ?
C1 N2 1.339(7) . ?
C1 C2 1.386(8) . ?
C2 C3 1.396(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.360(8) . ?
N2 C5 1.353(7) . ?
N2 C6 1.495(7) . ?
C6 C7 1.509(9) . ?
N3 C9 1.397(7) . ?
C8 N4 1.353(7) . ?
C8 C9 1.380(8) . ?
C9 C10 1.395(8) . ?
C10 C11 1.373(8) . ?
C11 C12 1.378(8) . ?
C12 N4 1.353(7) . ?
N4 C13 1.507(7) . ?
C13 C14 1.500(8) . ?
N5 C16 1.342(9) . ?
C15 N6 1.324(8) . ?
C15 C16 1.379(9) . ?
C16 C17 1.411(10) . ?
C17 C18 1.367(11) . ?
C18 C19 1.386(10) . ?
C19 N6 1.338(8) . ?
N6 C20 1.459(8) . ?
C20 C21 1.493(11) . ?
N9 C341 1.514(8) . ?
N9 C321 1.521(8) . ?
N9 C311 1.524(8) . ?
N9 C331 1.529(8) . ?
C311 C312 1.510(9) . ?
C312 C313 1.538(9) . ?
C313 C315 1.511(13) . ?
C313 C314 1.536(13) . ?
C321 C322 1.504(10) . ?
C322 C325 1.517(14) . ?
C322 C323 1.555(13) . ?
C325 C326 1.523(17) . ?
C323 C324 1.503(15) . ?
C331 C332 1.520(9) . ?
C332 C333 1.522(9) . ?
C333 C334 1.519(9) . ?
C341 C342 1.510(9) . ?
C342 C343 1.524(9) . ?
C343 C344 1.517(9) . ?
N7 C71 0.97(2) . ?
C71 C72 1.49(2) . ?
N8 C81 1.00(2) . ?
C81 C82 1.49(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 O8 102.3(2) . . ?
N1 Mo1 O7 101.3(2) . . ?
O8 Mo1 O7 91.49(17) . . ?
N1 Mo1 O9 102.3(2) . . ?
O8 Mo1 O9 88.48(17) . . ?
O7 Mo1 O9 155.84(17) . . ?
N1 Mo1 O10 101.31(19) . . ?
O8 Mo1 O10 156.30(17) . . ?
O7 Mo1 O10 86.12(17) . . ?
O9 Mo1 O10 84.31(16) . . ?
N1 Mo1 O1 178.23(18) . . ?
O8 Mo1 O1 79.48(16) . . ?
O7 Mo1 O1 78.66(15) . . ?
O9 Mo1 O1 77.59(15) . . ?
O10 Mo1 O1 76.93(15) . . ?
O2 Mo2 O12 103.9(2) . . ?
O2 Mo2 O11 103.43(19) . . ?
O12 Mo2 O11 88.10(19) . . ?
O2 Mo2 O13 103.0(2) . . ?
O12 Mo2 O13 87.71(18) . . ?
O11 Mo2 O13 153.43(17) . . ?
O2 Mo2 O7 103.33(19) . . ?
O12 Mo2 O7 152.78(17) . . ?
O11 Mo2 O7 85.61(17) . . ?
O13 Mo2 O7 86.22(17) . . ?
O2 Mo2 O1 178.41(18) . . ?
O12 Mo2 O1 77.63(16) . . ?
O11 Mo2 O1 77.00(15) . . ?
O13 Mo2 O1 76.47(15) . . ?
O7 Mo2 O1 75.15(15) . . ?
O3 Mo3 O14 103.9(2) . . ?
O3 Mo3 O15 102.60(19) . . ?
O14 Mo3 O15 89.27(18) . . ?
O3 Mo3 O13 103.90(19) . . ?
O14 Mo3 O13 88.53(18) . . ?
O15 Mo3 O13 153.14(17) . . ?
O3 Mo3 O8 102.35(19) . . ?
O14 Mo3 O8 153.74(17) . . ?
O15 Mo3 O8 85.16(17) . . ?
O13 Mo3 O8 85.07(17) . . ?
O3 Mo3 O1 177.64(17) . . ?
O14 Mo3 O1 78.35(16) . . ?
O15 Mo3 O1 76.64(15) . . ?
O13 Mo3 O1 76.71(15) . . ?
O8 Mo3 O1 75.39(15) . . ?
O4 Mo4 O9 106.02(19) . . ?
O4 Mo4 O17 102.73(19) . . ?
O9 Mo4 O17 90.41(18) . . ?
O4 Mo4 O15 103.43(18) . . ?
O9 Mo4 O15 87.64(17) . . ?
O17 Mo4 O15 153.27(17) . . ?
O4 Mo4 O16 100.27(19) . . ?
O9 Mo4 O16 153.66(17) . . ?
O17 Mo4 O16 85.32(18) . . ?
O15 Mo4 O16 84.72(17) . . ?
O4 Mo4 O1 177.12(18) . . ?
O9 Mo4 O1 76.85(15) . . ?
O17 Mo4 O1 77.33(15) . . ?
O15 Mo4 O1 76.27(15) . . ?
O16 Mo4 O1 76.85(15) . . ?
O5 Mo5 O10 105.6(2) . . ?
O5 Mo5 O11 103.44(19) . . ?
O10 Mo5 O11 89.70(18) . . ?
O5 Mo5 O17 104.03(19) . . ?
O10 Mo5 O17 88.78(17) . . ?
O11 Mo5 O17 151.86(17) . . ?
O5 Mo5 O18 102.0(2) . . ?
O10 Mo5 O18 152.45(17) . . ?
O11 Mo5 O18 85.19(18) . . ?
O17 Mo5 O18 83.28(17) . . ?
O5 Mo5 O1 178.26(18) . . ?
O10 Mo5 O1 76.17(15) . . ?
O11 Mo5 O1 76.55(15) . . ?
O17 Mo5 O1 75.81(15) . . ?
O18 Mo5 O1 76.30(15) . . ?
O6 Mo6 O18 105.0(2) . . ?
O6 Mo6 O16 103.8(2) . . ?
O18 Mo6 O16 90.51(18) . . ?
O6 Mo6 O12 104.2(2) . . ?
O18 Mo6 O12 87.99(18) . . ?
O16 Mo6 O12 151.32(18) . . ?
O6 Mo6 O14 102.6(2) . . ?
O18 Mo6 O14 152.25(18) . . ?
O16 Mo6 O14 85.58(18) . . ?
O12 Mo6 O14 82.60(18) . . ?
O6 Mo6 O1 177.29(19) . . ?
O18 Mo6 O1 77.67(16) . . ?
O16 Mo6 O1 76.52(15) . . ?
O12 Mo6 O1 75.18(15) . . ?
O14 Mo6 O1 74.70(15) . . ?
N3 Mo7 O26 106.5(2) . . ?
N3 Mo7 O27 100.0(2) . . ?
O26 Mo7 O27 90.14(18) . . ?
N3 Mo7 O25 102.6(2) . . ?
O26 Mo7 O25 90.64(18) . . ?
O27 Mo7 O25 156.10(16) . . ?
N3 Mo7 O28 95.7(2) . . ?
O26 Mo7 O28 157.76(16) . . ?
O27 Mo7 O28 85.55(18) . . ?
O25 Mo7 O28 84.74(18) . . ?
N3 Mo7 O19 172.88(19) . . ?
O26 Mo7 O19 80.40(16) . . ?
O27 Mo7 O19 78.10(15) . . ?
O25 Mo7 O19 78.48(15) . . ?
O28 Mo7 O19 77.36(15) . . ?
O20 Mo8 O30 104.2(2) . . ?
O20 Mo8 O27 103.4(2) . . ?
O30 Mo8 O27 152.39(18) . . ?
O20 Mo8 O31 103.7(2) . . ?
O30 Mo8 O31 87.77(18) . . ?
O27 Mo8 O31 86.48(17) . . ?
O20 Mo8 O29 103.4(2) . . ?
O30 Mo8 O29 86.83(17) . . ?
O27 Mo8 O29 86.10(17) . . ?
O31 Mo8 O29 152.87(18) . . ?
O20 Mo8 O19 178.14(19) . . ?
O30 Mo8 O19 77.63(16) . . ?
O27 Mo8 O19 74.77(15) . . ?
O31 Mo8 O19 76.65(16) . . ?
O29 Mo8 O19 76.22(15) . . ?
O21 Mo9 O34 103.36(19) . . ?
O21 Mo9 O33 102.90(19) . . ?
O34 Mo9 O33 89.25(18) . . ?
O21 Mo9 O30 103.81(19) . . ?
O34 Mo9 O30 88.16(18) . . ?
O33 Mo9 O30 153.03(17) . . ?
O21 Mo9 O32 103.89(18) . . ?
O34 Mo9 O32 152.72(17) . . ?
O33 Mo9 O32 86.01(17) . . ?
O30 Mo9 O32 84.11(17) . . ?
O21 Mo9 O19 179.51(18) . . ?
O34 Mo9 O19 77.05(15) . . ?
O33 Mo9 O19 76.81(15) . . ?
O30 Mo9 O19 76.45(15) . . ?
O32 Mo9 O19 75.71(14) . . ?
O22 Mo10 O25 104.5(2) . . ?
O22 Mo10 O33 102.52(19) . . ?
O25 Mo10 O33 153.00(18) . . ?
O22 Mo10 O35 104.3(2) . . ?
O25 Mo10 O35 87.84(17) . . ?
O33 Mo10 O35 85.72(17) . . ?
O22 Mo10 O36 102.9(2) . . ?
O25 Mo10 O36 87.88(17) . . ?
O33 Mo10 O36 85.95(17) . . ?
O35 Mo10 O36 152.67(17) . . ?
O22 Mo10 O19 179.35(19) . . ?
O25 Mo10 O19 76.06(16) . . ?
O33 Mo10 O19 76.94(15) . . ?
O35 Mo10 O19 76.07(15) . . ?
O36 Mo10 O19 76.70(16) . . ?
O23 Mo11 O32 103.70(19) . . ?
O23 Mo11 O29 103.8(2) . . ?
O32 Mo11 O29 88.00(17) . . ?
O23 Mo11 O35 103.6(2) . . ?
O32 Mo11 O35 88.08(17) . . ?
O29 Mo11 O35 152.49(17) . . ?
O23 Mo11 O26 103.28(19) . . ?
O32 Mo11 O26 153.02(17) . . ?
O29 Mo11 O26 85.63(18) . . ?
O35 Mo11 O26 85.62(17) . . ?
O23 Mo11 O19 178.31(18) . . ?
O32 Mo11 O19 77.95(15) . . ?
O29 Mo11 O19 76.54(15) . . ?
O35 Mo11 O19 76.01(15) . . ?
O26 Mo11 O19 75.07(15) . . ?
O24 Mo12 O28 104.5(2) . . ?
O24 Mo12 O31 103.6(2) . . ?
O28 Mo12 O31 89.99(19) . . ?
O24 Mo12 O36 103.3(2) . . ?
O28 Mo12 O36 89.20(18) . . ?
O31 Mo12 O36 152.39(17) . . ?
O24 Mo12 O34 103.05(19) . . ?
O28 Mo12 O34 152.47(17) . . ?
O31 Mo12 O34 84.42(17) . . ?
O36 Mo12 O34 83.65(17) . . ?
O24 Mo12 O19 178.75(18) . . ?
O28 Mo12 O19 76.77(15) . . ?
O31 Mo12 O19 76.51(15) . . ?
O36 Mo12 O19 76.45(15) . . ?
O34 Mo12 O19 75.71(15) . . ?
Mo1 O1 Mo3 91.26(14) . . ?
Mo1 O1 Mo4 91.04(14) . . ?
Mo3 O1 Mo4 90.64(13) . . ?
Mo1 O1 Mo2 91.41(13) . . ?
Mo3 O1 Mo2 90.19(14) . . ?
Mo4 O1 Mo2 177.40(19) . . ?
Mo1 O1 Mo5 91.50(14) . . ?
Mo3 O1 Mo5 177.22(19) . . ?
Mo4 O1 Mo5 89.69(13) . . ?
Mo2 O1 Mo5 89.36(13) . . ?
Mo1 O1 Mo6 179.7(2) . . ?
Mo3 O1 Mo6 89.05(13) . . ?
Mo4 O1 Mo6 88.81(13) . . ?
Mo2 O1 Mo6 88.74(13) . . ?
Mo5 O1 Mo6 88.19(13) . . ?
Mo1 O7 Mo2 114.64(19) . . ?
Mo1 O8 Mo3 113.8(2) . . ?
Mo4 O9 Mo1 114.5(2) . . ?
Mo5 O10 Mo1 115.34(19) . . ?
Mo5 O11 Mo2 117.08(19) . . ?
Mo2 O12 Mo6 118.3(2) . . ?
Mo2 O13 Mo3 116.3(2) . . ?
Mo3 O14 Mo6 117.8(2) . . ?
Mo3 O15 Mo4 116.39(19) . . ?
Mo6 O16 Mo4 117.6(2) . . ?
Mo4 O17 Mo5 117.0(2) . . ?
Mo6 O18 Mo5 117.8(2) . . ?
Mo7 O19 Mo10 91.10(14) . . ?
Mo7 O19 Mo11 90.76(14) . . ?
Mo10 O19 Mo11 90.37(13) . . ?
Mo7 O19 Mo8 92.15(14) . . ?
Mo10 O19 Mo8 176.72(18) . . ?
Mo11 O19 Mo8 90.11(14) . . ?
Mo7 O19 Mo12 91.58(13) . . ?
Mo10 O19 Mo12 89.96(13) . . ?
Mo11 O19 Mo12 177.63(19) . . ?
Mo8 O19 Mo12 89.44(13) . . ?
Mo7 O19 Mo9 179.27(19) . . ?
Mo10 O19 Mo9 88.37(13) . . ?
Mo11 O19 Mo9 88.75(12) . . ?
Mo8 O19 Mo9 88.40(13) . . ?
Mo12 O19 Mo9 88.91(13) . . ?
Mo10 O25 Mo7 114.2(2) . . ?
Mo7 O26 Mo11 113.8(2) . . ?
Mo8 O27 Mo7 114.90(19) . . ?
Mo12 O28 Mo7 114.28(19) . . ?
Mo11 O29 Mo8 116.9(2) . . ?
Mo8 O30 Mo9 117.4(2) . . ?
Mo12 O31 Mo8 117.4(2) . . ?
Mo11 O32 Mo9 117.57(19) . . ?
Mo9 O33 Mo10 117.79(19) . . ?
Mo9 O34 Mo12 118.3(2) . . ?
Mo11 O35 Mo10 117.5(2) . . ?
Mo12 O36 Mo10 116.8(2) . . ?
C2 N1 Mo1 173.2(4) . . ?
N2 C1 C2 120.8(5) . . ?
N1 C2 C1 119.8(5) . . ?
N1 C2 C3 121.0(5) . . ?
C1 C2 C3 119.1(5) . . ?
C4 C3 C2 118.5(5) . . ?
C5 C4 C3 120.0(5) . . ?
C1 N2 C5 120.3(5) . . ?
C1 N2 C6 118.3(5) . . ?
C5 N2 C6 121.3(5) . . ?
N2 C5 C4 121.2(5) . . ?
N2 C6 C7 113.0(5) . . ?
C9 N3 Mo7 162.4(4) . . ?
N4 C8 C9 119.2(5) . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 N3 119.6(5) . . ?
C10 C9 N3 119.9(5) . . ?
C11 C10 C9 118.4(6) . . ?
C10 C11 C12 120.3(6) . . ?
N4 C12 C11 120.1(5) . . ?
C8 N4 C12 121.4(5) . . ?
C8 N4 C13 121.8(5) . . ?
C12 N4 C13 116.7(5) . . ?
C14 C13 N4 113.8(5) . . ?
N6 C15 C16 121.5(6) . . ?
N5 C16 C15 121.4(7) . . ?
N5 C16 C17 122.0(7) . . ?
C15 C16 C17 116.4(7) . . ?
C18 C17 C16 120.8(7) . . ?
C17 C18 C19 119.4(7) . . ?
N6 C19 C18 118.8(7) . . ?
C15 N6 C19 122.9(6) . . ?
C15 N6 C20 119.6(6) . . ?
C19 N6 C20 117.5(6) . . ?
N6 C20 C21 111.3(6) . . ?
C341 N9 C321 112.4(5) . . ?
C341 N9 C311 111.5(5) . . ?
C321 N9 C311 105.9(5) . . ?
C341 N9 C331 105.4(5) . . ?
C321 N9 C331 110.5(5) . . ?
C311 N9 C331 111.2(5) . . ?
C312 C311 N9 115.4(6) . . ?
C311 C312 C313 111.5(6) . . ?
C315 C313 C314 146.4(11) . . ?
C315 C313 C312 105.8(8) . . ?
C314 C313 C312 104.2(8) . . ?
C322 C321 N9 117.1(6) . . ?
C321 C322 C325 119.5(12) . . ?
C321 C322 C323 101.7(8) . . ?
C325 C322 C323 18.8(11) . . ?
C322 C325 C326 109.3(13) . . ?
C324 C323 C322 107.7(12) . . ?
C332 C331 N9 115.3(5) . . ?
C331 C332 C333 110.4(6) . . ?
C334 C333 C332 111.3(6) . . ?
C342 C341 N9 115.8(5) . . ?
C341 C342 C343 109.1(5) . . ?
C344 C343 C342 113.1(6) . . ?
N7 C71 C72 160(3) . . ?
N8 C81 C82 177(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.140

