# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1515506'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_10                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_10                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_10                  
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.84 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.68-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 Er N2 O10, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Er Mn Mo9 N5 O49'
_chemical_formula_weight         2132.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.100(7)
_cell_length_b                   22.960(8)
_cell_length_c                   24.338(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10673(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.62
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.6492
_exptl_absorpt_correction_T_min  0.3392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Thanks to the large structure of 10 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 678 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52747
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                6947
_reflns_number_total             9389
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9389
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+35.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1032
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43336(6) 0.26322(5) 0.37783(5) 0.0176(3) Uani 1 d . . .
Er1 Er 0.28206(2) 0.290585(17) 0.632154(15) 0.02273(11) Uani 1 d . . .
Mo1 Mo 0.51567(4) 0.14639(3) 0.34508(3) 0.02474(18) Uani 1 d . . .
Mo2 Mo 0.34028(4) 0.15145(3) 0.34583(3) 0.02264(18) Uani 1 d . . .
Mo3 Mo 0.42898(4) 0.15926(3) 0.46511(3) 0.02507(18) Uani 1 d . . .
Mo4 Mo 0.26537(4) 0.27022(3) 0.38639(3) 0.02358(18) Uani 1 d . . .
Mo5 Mo 0.36150(4) 0.37898(3) 0.42535(3) 0.02627(19) Uani 1 d . . .
Mo6 Mo 0.41660(4) 0.37112(3) 0.29343(3) 0.02399(18) Uani 1 d . . .
Mo7 Mo 0.53443(4) 0.37380(3) 0.39519(3) 0.02252(18) Uani 1 d . . .
Mo8 Mo 0.50443(4) 0.25476(3) 0.25886(3) 0.02272(18) Uani 1 d . . .
Mo9 Mo 0.53219(4) 0.26863(3) 0.48458(3) 0.02255(18) Uani 1 d . . .
O1W O 0.2390(4) 0.2669(4) 0.5430(3) 0.062(2) Uani 1 d . . .
O2W O 0.3740(3) 0.3097(3) 0.5673(3) 0.0403(17) Uani 1 d . . .
O3W O 0.2521(4) 0.3830(3) 0.5914(3) 0.054(2) Uani 1 d . . .
O4W O 0.2993(3) 0.2440(3) 0.7193(2) 0.0290(14) Uani 1 d . . .
O5W O 0.3677(3) 0.3525(3) 0.6752(2) 0.0307(14) Uani 1 d . . .
O6W O 0.1738(3) 0.2439(3) 0.6441(2) 0.0289(14) Uani 1 d . . .
O7W O 0.3098(4) -0.0152(3) 0.2375(4) 0.070(2) Uani 1 d . . .
O8W O 0.5551(4) 0.5190(3) 0.2853(3) 0.061(2) Uani 1 d . . .
O9W O 0.6941(8) 0.3721(6) 0.5037(6) 0.162(6) Uiso 1 d . . .
O10W O 0.7296(8) 0.4614(6) 0.4277(6) 0.161(5) Uiso 1 d . . .
O11W O 0.3225(4) -0.0323(4) 0.3504(4) 0.086(3) Uani 1 d . . .
O12W O 0.1988(4) 0.3603(3) 0.2325(3) 0.060(2) Uani 1 d . . .
O13W O 0.4324(5) -0.0072(10) 0.4815(9) 0.116(8) Uiso 0.50 d . . D
O14W O 0.2925(6) 0.0138(7) 0.4648(7) 0.067(5) Uiso 0.50 d . . D
N3 N 0.4825(5) 0.5412(4) 0.4454(3) 0.059(3) Uani 1 d . . .
N4 N 0.1648(5) 0.3934(4) 0.4999(5) 0.073(3) Uani 1 d . . .
N5 N 0.6203(6) 0.5322(5) 0.3936(5) 0.080(3) Uiso 1 d . . .
O1 O 0.5012(3) 0.0963(3) 0.2942(3) 0.0388(16) Uani 1 d . . .
O2 O 0.5798(3) 0.1157(3) 0.3850(3) 0.0407(17) Uani 1 d . . .
O3 O 0.4322(3) 0.2090(2) 0.3186(2) 0.0200(12) Uani 1 d . . .
O4 O 0.5652(3) 0.2055(2) 0.3049(2) 0.0245(13) Uani 1 d . . .
O5 O 0.4990(3) 0.2130(2) 0.4120(2) 0.0201(12) Uani 1 d . . .
O6 O 0.4265(3) 0.1208(2) 0.3876(2) 0.0253(13) Uani 1 d . . .
O7 O 0.3458(3) 0.1157(3) 0.2837(2) 0.0344(15) Uani 1 d . . .
O8 O 0.2831(3) 0.1120(3) 0.3849(2) 0.0336(15) Uani 1 d . . .
O9 O 0.2822(3) 0.2160(2) 0.3262(2) 0.0248(13) Uani 1 d . . .
O10 O 0.3622(3) 0.2171(2) 0.4109(2) 0.0197(12) Uani 1 d . . .
O11 O 0.3532(3) 0.1331(3) 0.4936(3) 0.0444(18) Uani 1 d . . .
O12 O 0.4926(4) 0.1120(3) 0.4864(3) 0.0403(17) Uani 1 d . . .
O13 O 0.4501(3) 0.2257(3) 0.5101(2) 0.0279(14) Uani 1 d . . .
O14 O 0.2107(3) 0.3178(3) 0.3530(3) 0.0399(16) Uani 1 d . . .
O15 O 0.2121(3) 0.2276(3) 0.4260(3) 0.0370(16) Uani 1 d . . .
O16 O 0.3607(3) 0.3154(2) 0.3559(2) 0.0202(12) Uani 1 d . . .
O17 O 0.2988(3) 0.3201(3) 0.4486(2) 0.0288(14) Uani 1 d . . .
O18 O 0.3042(3) 0.4289(3) 0.3992(3) 0.0420(17) Uani 1 d . . .
O19 O 0.3873(3) 0.4089(3) 0.4868(3) 0.0454(18) Uani 1 d . . .
O20 O 0.4381(3) 0.4065(2) 0.3706(2) 0.0280(14) Uani 1 d . . .
O21 O 0.4527(3) 0.3176(2) 0.4355(2) 0.0215(13) Uani 1 d . . .
O22 O 0.4767(3) 0.4168(3) 0.2638(3) 0.0411(17) Uani 1 d . . .
O23 O 0.3366(3) 0.4010(3) 0.2774(3) 0.0366(16) Uani 1 d . . .
O24 O 0.4220(3) 0.3053(2) 0.2455(2) 0.0243(13) Uani 1 d . . .
O25 O 0.4943(3) 0.3102(2) 0.3338(2) 0.0199(12) Uani 1 d . . .
O26 O 0.5385(3) 0.4245(3) 0.4477(2) 0.0348(15) Uani 1 d . . .
O27 O 0.5911(3) 0.4003(3) 0.3469(2) 0.0355(16) Uani 1 d . . .
O28 O 0.5874(3) 0.3124(2) 0.4280(2) 0.0235(13) Uani 1 d . . .
O29 O 0.4854(3) 0.2074(3) 0.2064(2) 0.0362(16) Uani 1 d . . .
O30 O 0.5702(3) 0.2976(3) 0.2338(2) 0.0383(16) Uani 1 d . . .
O31 O 0.5982(3) 0.2203(3) 0.4990(3) 0.0373(16) Uani 1 d . . .
O32 O 0.5351(3) 0.3196(3) 0.5361(2) 0.0335(15) Uani 1 d . . .
O33 O 0.3458(4) 0.2084(3) 0.6191(3) 0.0468(19) Uani 1 d . . .
O34 O 0.2916(5) 0.1241(4) 0.6320(4) 0.081(3) Uani 1 d . . .
H34A H 0.2876 0.1020 0.6058 0.122 Uiso 1 calc . . R
O35 O 0.2196(3) 0.3405(2) 0.6989(2) 0.0296(14) Uani 1 d . . .
O36 O 0.2168(4) 0.4372(3) 0.6864(3) 0.054(2) Uani 1 d . . .
H36A H 0.2291 0.4288 0.6551 0.081 Uiso 1 calc . . R
N1 N 0.5452(7) 0.0723(6) 0.6320(4) 0.073(3) Uani 1 d . . .
N2 N 0.0930(5) 0.4096(4) 0.8646(4) 0.050(2) Uani 1 d . . .
C1 C 0.4891(9) 0.0399(6) 0.6336(6) 0.081(5) Uani 1 d . . .
H1A H 0.4941 -0.0002 0.6362 0.097 Uiso 1 calc . . R
C2 C 0.4223(7) 0.0633(5) 0.6315(5) 0.062(3) Uani 1 d . . .
H2A H 0.3827 0.0397 0.6335 0.075 Uiso 1 calc . . R
C3 C 0.5425(6) 0.1290(6) 0.6269(4) 0.057(3) Uani 1 d . . .
H3A H 0.5835 0.1506 0.6253 0.069 Uiso 1 calc . . R
C4 C 0.4776(6) 0.1567(5) 0.6241(4) 0.043(3) Uani 1 d . . .
H4A H 0.4752 0.1970 0.6207 0.051 Uiso 1 calc . . R
C5 C 0.4167(6) 0.1242(4) 0.6263(4) 0.042(3) Uani 1 d . . .
C6 C 0.3458(6) 0.1555(5) 0.6257(4) 0.046(3) Uani 1 d . . .
C7 C 0.1099(6) 0.4571(5) 0.8358(5) 0.059(3) Uani 1 d . . .
H7A H 0.0976 0.4935 0.8493 0.071 Uiso 1 calc . . R
C8 C 0.1453(6) 0.4535(4) 0.7863(4) 0.047(3) Uani 1 d . . .
H8A H 0.1565 0.4869 0.7666 0.057 Uiso 1 calc . . R
C9 C 0.1096(5) 0.3569(5) 0.8464(4) 0.042(3) Uani 1 d . . .
H9A H 0.0968 0.3244 0.8669 0.051 Uiso 1 calc . . R
C10 C 0.1453(4) 0.3494(4) 0.7977(4) 0.030(2) Uani 1 d . . .
H10A H 0.1570 0.3122 0.7856 0.036 Uiso 1 calc . . R
C11 C 0.1638(5) 0.3983(4) 0.7667(4) 0.030(2) Uani 1 d . . .
C12 C 0.2033(5) 0.3912(4) 0.7126(4) 0.030(2) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.2097(16) . ?
Mn1 Mo3 3.1962(16) . ?
Mn1 Mo5 3.2071(16) . ?
Mn1 Mo7 3.2174(16) . ?
Mn1 Mo8 3.2038(16) . ?
Mn1 Mo9 3.2138(16) . ?
Mn1 O3 1.905(5) . ?
Mn1 O5 1.896(5) . ?
Mn1 O10 1.901(5) . ?
Mn1 O16 1.911(5) . ?
Mn1 O21 1.914(5) . ?
Mn1 O25 1.916(5) . ?
Er1 O1W 2.384(6) . ?
Er1 O2W 2.401(6) . ?
Er1 O3W 2.410(7) . ?
Er1 O4W 2.398(6) . ?
Er1 O5W 2.407(6) . ?
Er1 O6W 2.347(6) . ?
Er1 O33 2.268(7) . ?
Er1 O35 2.320(6) . ?
Mo1 O1 1.712(6) . ?
Mo1 O2 1.715(6) . ?
Mo1 O3 2.241(5) . ?
Mo1 O4 1.922(6) . ?
Mo1 O5 2.256(5) . ?
Mo1 O6 2.077(6) . ?
Mo2 O3 2.296(5) . ?
Mo2 O6 2.058(6) . ?
Mo2 O7 1.724(6) . ?
Mo2 O8 1.708(6) . ?
Mo2 O9 1.913(6) . ?
Mo2 O10 2.225(5) . ?
Mo3 O5 2.232(5) . ?
Mo3 O6 2.084(6) . ?
Mo3 O10 2.266(5) . ?
Mo3 O11 1.713(6) . ?
Mo3 O12 1.710(6) . ?
Mo3 O13 1.921(6) . ?
Mo4 O9 1.949(6) . ?
Mo4 O10 2.294(5) . ?
Mo4 O14 1.715(6) . ?
Mo4 O15 1.708(6) . ?
Mo4 O16 2.223(5) . ?
Mo4 O17 2.003(6) . ?
Mo5 O16 2.233(5) . ?
Mo5 O17 1.892(6) . ?
Mo5 O18 1.708(6) . ?
Mo5 O19 1.717(6) . ?
Mo5 O20 2.078(6) . ?
Mo5 O21 2.255(5) . ?
Mo6 O16 2.256(5) . ?
Mo6 O20 2.087(5) . ?
Mo6 O22 1.713(6) . ?
Mo6 O23 1.719(6) . ?
Mo6 O24 1.912(6) . ?
Mo6 O25 2.262(5) . ?
Mo7 O20 2.076(6) . ?
Mo7 O21 2.250(5) . ?
Mo7 O25 2.225(5) . ?
Mo7 O26 1.731(6) . ?
Mo7 O27 1.709(6) . ?
Mo7 O28 1.909(5) . ?
Mo8 O3 2.262(5) . ?
Mo8 O4 1.971(6) . ?
Mo8 O24 1.983(6) . ?
Mo8 O25 2.232(5) . ?
Mo8 O29 1.717(6) . ?
Mo8 O30 1.708(6) . ?
Mo9 O5 2.271(5) . ?
Mo9 O13 1.954(6) . ?
Mo9 O21 2.235(5) . ?
Mo9 O28 2.004(5) . ?
Mo9 O31 1.717(6) . ?
Mo9 O32 1.716(6) . ?
O33 C6 1.226(12) . ?
O34 H34A 0.8200 . ?
O34 C6 1.271(13) . ?
O35 C12 1.249(10) . ?
O36 H36A 0.8200 . ?
O36 C12 1.259(10) . ?
N1 C1 1.305(18) . ?
N1 C3 1.308(15) . ?
N2 C7 1.337(14) . ?
N2 C9 1.327(13) . ?
C1 H1A 0.9300 . ?
C1 C2 1.385(18) . ?
C2 H2A 0.9300 . ?
C2 C5 1.409(14) . ?
C3 H3A 0.9300 . ?
C3 C4 1.395(15) . ?
C4 H4A 0.9300 . ?
C4 C5 1.383(15) . ?
C5 C6 1.533(15) . ?
C7 H7A 0.9300 . ?
C7 C8 1.382(14) . ?
C8 H8A 0.9300 . ?
C8 C11 1.399(12) . ?
C9 H9A 0.9300 . ?
C9 C10 1.378(13) . ?
C10 H10A 0.9300 . ?
C10 C11 1.400(12) . ?
C11 C12 1.527(12) . ?

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
Mo1 Mn1 Mo7 113.46(5) . . ?
Mo1 Mn1 Mo9 86.87(4) . . ?
Mo3 Mn1 Mo1 63.50(4) . . ?
Mo3 Mn1 Mo5 111.59(4) . . ?
Mo3 Mn1 Mo7 121.18(4) . . ?
Mo3 Mn1 Mo8 124.50(5) . . ?
Mo3 Mn1 Mo9 60.46(3) . . ?
Mo5 Mn1 Mo1 172.64(5) . . ?
Mo5 Mn1 Mo7 63.61(4) . . ?
Mo5 Mn1 Mo9 85.86(4) . . ?
Mo8 Mn1 Mo1 61.14(3) . . ?
Mo8 Mn1 Mo5 123.88(4) . . ?
Mo8 Mn1 Mo7 84.97(4) . . ?
Mo8 Mn1 Mo9 118.95(5) . . ?
Mo9 Mn1 Mo7 60.72(3) . . ?
O3 Mn1 Mo1 43.25(16) . . ?
O3 Mn1 Mo3 90.86(16) . . ?
O3 Mn1 Mo5 144.05(17) . . ?
O3 Mn1 Mo7 128.44(16) . . ?
O3 Mn1 Mo8 44.03(16) . . ?
O3 Mn1 Mo9 130.09(17) . . ?
O3 Mn1 O16 101.0(2) . . ?
O3 Mn1 O21 169.5(2) . . ?
O3 Mn1 O25 87.2(2) . . ?
O5 Mn1 Mo1 43.65(16) . . ?
O5 Mn1 Mo3 43.24(16) . . ?
O5 Mn1 Mo5 128.99(16) . . ?
O5 Mn1 Mo7 91.48(16) . . ?
O5 Mn1 Mo8 94.54(16) . . ?
O5 Mn1 Mo9 43.99(16) . . ?
O5 Mn1 O3 86.7(2) . . ?
O5 Mn1 O10 87.1(2) . . ?
O5 Mn1 O16 170.1(2) . . ?
O5 Mn1 O21 87.0(2) . . ?
O5 Mn1 O25 100.8(2) . . ?
O10 Mn1 Mo1 89.42(17) . . ?
O10 Mn1 Mo3 44.32(16) . . ?
O10 Mn1 Mo5 90.17(17) . . ?
O10 Mn1 Mo7 144.38(17) . . ?
O10 Mn1 Mo8 130.64(16) . . ?
O10 Mn1 Mo9 95.72(16) . . ?
O10 Mn1 O3 87.0(2) . . ?
O10 Mn1 O16 87.0(2) . . ?
O10 Mn1 O21 101.0(2) . . ?
O10 Mn1 O25 170.0(2) . . ?
O16 Mn1 Mo1 144.19(16) . . ?
O16 Mn1 Mo3 129.44(17) . . ?
O16 Mn1 Mo5 43.09(16) . . ?
O16 Mn1 Mo7 88.72(17) . . ?
O16 Mn1 Mo8 95.37(16) . . ?
O16 Mn1 Mo9 128.94(16) . . ?
O16 Mn1 O21 86.3(2) . . ?
O16 Mn1 O25 86.1(2) . . ?
O21 Mn1 Mo1 129.22(16) . . ?
O21 Mn1 Mo3 90.29(16) . . ?
O21 Mn1 Mo5 43.78(16) . . ?
O21 Mn1 Mo7 43.36(16) . . ?
O21 Mn1 Mo8 128.31(16) . . ?
O21 Mn1 Mo9 43.00(16) . . ?
O21 Mn1 O25 85.7(2) . . ?
O25 Mn1 Mo1 91.98(16) . . ?
O25 Mn1 Mo3 143.98(17) . . ?
O25 Mn1 Mo5 89.70(16) . . ?
O25 Mn1 Mo7 42.63(15) . . ?
O25 Mn1 Mo8 43.19(15) . . ?
O25 Mn1 Mo9 94.24(16) . . ?
O1W Er1 O2W 72.3(2) . . ?
O1W Er1 O3W 75.2(3) . . ?
O1W Er1 O4W 138.7(3) . . ?
O1W Er1 O5W 139.9(2) . . ?
O2W Er1 O3W 75.1(2) . . ?
O2W Er1 O5W 71.4(2) . . ?
O4W Er1 O2W 124.2(2) . . ?
O4W Er1 O3W 142.1(2) . . ?
O4W Er1 O5W 77.6(2) . . ?
O5W Er1 O3W 79.6(2) . . ?
O6W Er1 O1W 72.8(2) . . ?
O6W Er1 O2W 144.0(2) . . ?
O6W Er1 O3W 104.1(2) . . ?
O6W Er1 O4W 78.9(2) . . ?
O6W Er1 O5W 144.5(2) . . ?
O33 Er1 O1W 82.4(3) . . ?
O33 Er1 O2W 70.5(2) . . ?
O33 Er1 O3W 143.3(2) . . ?
O33 Er1 O4W 71.3(2) . . ?
O33 Er1 O5W 100.8(2) . . ?
O33 Er1 O6W 96.3(2) . . ?
O33 Er1 O35 141.8(2) . . ?
O35 Er1 O1W 125.0(2) . . ?
O35 Er1 O2W 138.3(2) . . ?
O35 Er1 O3W 74.4(2) . . ?
O35 Er1 O4W 70.8(2) . . ?
O35 Er1 O5W 75.7(2) . . ?
O35 Er1 O6W 71.7(2) . . ?
O1 Mo1 Mn1 131.4(2) . . ?
O1 Mo1 O2 104.4(3) . . ?
O1 Mo1 O3 96.2(3) . . ?
O1 Mo1 O4 100.7(3) . . ?
O1 Mo1 O5 162.6(3) . . ?
O1 Mo1 O6 92.2(3) . . ?
O2 Mo1 Mn1 123.6(2) . . ?
O2 Mo1 O3 159.2(3) . . ?
O2 Mo1 O4 103.1(3) . . ?
O2 Mo1 O5 88.3(3) . . ?
O2 Mo1 O6 100.8(3) . . ?
O3 Mo1 Mn1 35.62(13) . . ?
O3 Mo1 O5 70.89(19) . . ?
O4 Mo1 Mn1 77.15(17) . . ?
O4 Mo1 O3 75.6(2) . . ?
O4 Mo1 O5 87.6(2) . . ?
O4 Mo1 O6 148.9(2) . . ?
O5 Mo1 Mn1 35.44(13) . . ?
O6 Mo1 Mn1 73.18(15) . . ?
O6 Mo1 O3 75.0(2) . . ?
O6 Mo1 O5 73.5(2) . . ?
O3 Mo2 Mn1 35.73(13) . . ?
O6 Mo2 Mn1 73.19(16) . . ?
O6 Mo2 O3 74.2(2) . . ?
O6 Mo2 O10 74.3(2) . . ?
O7 Mo2 Mn1 123.9(2) . . ?
O7 Mo2 O3 88.5(2) . . ?
O7 Mo2 O6 102.8(3) . . ?
O7 Mo2 O9 100.7(3) . . ?
O7 Mo2 O10 159.2(2) . . ?
O8 Mo2 Mn1 129.9(2) . . ?
O8 Mo2 O3 162.8(2) . . ?
O8 Mo2 O6 93.2(3) . . ?
O8 Mo2 O7 106.0(3) . . ?
O8 Mo2 O9 100.3(3) . . ?
O8 Mo2 O10 94.8(2) . . ?
O9 Mo2 Mn1 76.28(17) . . ?
O9 Mo2 O3 85.7(2) . . ?
O9 Mo2 O6 148.4(2) . . ?
O9 Mo2 O10 76.2(2) . . ?
O10 Mo2 Mn1 35.29(13) . . ?
O10 Mo2 O3 70.84(19) . . ?
O5 Mo3 Mn1 35.58(13) . . ?
O5 Mo3 O10 71.09(19) . . ?
O6 Mo3 Mn1 73.43(15) . . ?
O6 Mo3 O5 73.9(2) . . ?
O6 Mo3 O10 73.0(2) . . ?
O10 Mo3 Mn1 35.89(13) . . ?
O11 Mo3 Mn1 123.6(2) . . ?
O11 Mo3 O5 159.1(3) . . ?
O11 Mo3 O6 101.4(3) . . ?
O11 Mo3 O10 88.1(3) . . ?
O11 Mo3 O13 103.0(3) . . ?
O12 Mo3 Mn1 131.0(2) . . ?
O12 Mo3 O5 95.7(3) . . ?
O12 Mo3 O6 91.2(3) . . ?
O12 Mo3 O10 161.6(3) . . ?
O12 Mo3 O11 104.8(3) . . ?
O12 Mo3 O13 100.5(3) . . ?
O13 Mo3 Mn1 77.34(17) . . ?
O13 Mo3 O5 76.5(2) . . ?
O13 Mo3 O6 149.1(2) . . ?
O13 Mo3 O10 89.1(2) . . ?
O9 Mo4 Mn1 75.84(16) . . ?
O9 Mo4 O10 73.9(2) . . ?
O9 Mo4 O16 85.0(2) . . ?
O9 Mo4 O17 151.8(2) . . ?
O10 Mo4 Mn1 35.59(13) . . ?
O14 Mo4 Mn1 127.4(2) . . ?
O14 Mo4 O9 98.6(3) . . ?
O14 Mo4 O10 162.2(3) . . ?
O14 Mo4 O16 92.4(3) . . ?
O14 Mo4 O17 100.8(3) . . ?
O15 Mo4 Mn1 126.9(2) . . ?
O15 Mo4 O9 99.0(3) . . ?
O15 Mo4 O10 91.7(3) . . ?
O15 Mo4 O14 105.7(3) . . ?
O15 Mo4 O16 160.6(3) . . ?
O15 Mo4 O17 95.2(3) . . ?
O16 Mo4 Mn1 35.47(13) . . ?
O16 Mo4 O10 71.02(19) . . ?
O17 Mo4 Mn1 76.11(17) . . ?
O17 Mo4 O10 81.4(2) . . ?
O17 Mo4 O16 74.0(2) . . ?
O16 Mo5 Mn1 35.77(13) . . ?
O16 Mo5 O21 71.32(19) . . ?
O17 Mo5 Mn1 77.71(18) . . ?
O17 Mo5 O16 75.8(2) . . ?
O17 Mo5 O20 148.8(2) . . ?
O17 Mo5 O21 90.6(2) . . ?
O18 Mo5 Mn1 134.1(2) . . ?
O18 Mo5 O16 98.8(3) . . ?
O18 Mo5 O17 100.7(3) . . ?
O18 Mo5 O19 103.8(3) . . ?
O18 Mo5 O20 90.4(3) . . ?
O18 Mo5 O21 162.8(3) . . ?
O19 Mo5 Mn1 121.5(2) . . ?
O19 Mo5 O16 157.3(3) . . ?
O19 Mo5 O17 101.9(3) . . ?
O19 Mo5 O20 103.6(3) . . ?
O19 Mo5 O21 86.2(3) . . ?
O20 Mo5 Mn1 73.73(16) . . ?
O20 Mo5 O16 73.7(2) . . ?
O20 Mo5 O21 73.5(2) . . ?
O21 Mo5 Mn1 35.95(14) . . ?
O16 Mo6 O25 70.62(19) . . ?
O20 Mo6 O16 73.0(2) . . ?
O20 Mo6 O25 73.8(2) . . ?
O22 Mo6 O16 161.4(2) . . ?
O22 Mo6 O20 90.5(3) . . ?
O22 Mo6 O23 104.8(3) . . ?
O22 Mo6 O24 101.0(3) . . ?
O22 Mo6 O25 97.0(3) . . ?
O23 Mo6 O16 87.6(2) . . ?
O23 Mo6 O20 103.0(3) . . ?
O23 Mo6 O24 102.9(3) . . ?
O23 Mo6 O25 158.1(3) . . ?
O24 Mo6 O16 89.4(2) . . ?
O24 Mo6 O20 147.8(2) . . ?
O24 Mo6 O25 75.0(2) . . ?
O20 Mo7 Mn1 73.51(16) . . ?
O20 Mo7 O21 73.7(2) . . ?
O20 Mo7 O25 74.8(2) . . ?
O21 Mo7 Mn1 35.73(14) . . ?
O25 Mo7 Mn1 35.67(13) . . ?
O25 Mo7 O21 71.18(19) . . ?
O26 Mo7 Mn1 130.9(2) . . ?
O26 Mo7 O20 90.5(3) . . ?
O26 Mo7 O21 95.5(2) . . ?
O26 Mo7 O25 162.3(2) . . ?
O26 Mo7 O28 99.5(3) . . ?
O27 Mo7 Mn1 124.7(2) . . ?
O27 Mo7 O20 103.5(3) . . ?
O27 Mo7 O21 160.5(3) . . ?
O27 Mo7 O25 89.4(2) . . ?
O27 Mo7 O26 103.9(3) . . ?
O27 Mo7 O28 102.4(3) . . ?
O28 Mo7 Mn1 77.89(16) . . ?
O28 Mo7 O20 149.0(2) . . ?
O28 Mo7 O21 76.2(2) . . ?
O28 Mo7 O25 88.8(2) . . ?
O3 Mo8 Mn1 35.83(13) . . ?
O4 Mo8 Mn1 76.74(16) . . ?
O4 Mo8 O3 74.2(2) . . ?
O4 Mo8 O24 153.8(2) . . ?
O4 Mo8 O25 85.1(2) . . ?
O24 Mo8 Mn1 77.09(16) . . ?
O24 Mo8 O3 83.9(2) . . ?
O24 Mo8 O25 74.4(2) . . ?
O25 Mo8 Mn1 35.97(14) . . ?
O25 Mo8 O3 71.80(19) . . ?
O29 Mo8 Mn1 128.4(2) . . ?
O29 Mo8 O3 93.1(2) . . ?
O29 Mo8 O4 100.7(3) . . ?
O29 Mo8 O24 94.6(3) . . ?
O29 Mo8 O25 162.0(2) . . ?
O30 Mo8 Mn1 126.8(2) . . ?
O30 Mo8 O3 161.0(2) . . ?
O30 Mo8 O4 95.8(3) . . ?
O30 Mo8 O24 100.8(3) . . ?
O30 Mo8 O25 91.5(3) . . ?
O30 Mo8 O29 104.7(3) . . ?
O5 Mo9 Mn1 35.44(13) . . ?
O13 Mo9 Mn1 76.49(16) . . ?
O13 Mo9 O5 74.9(2) . . ?
O13 Mo9 O21 83.1(2) . . ?
O13 Mo9 O28 153.3(2) . . ?
O21 Mo9 Mn1 35.73(14) . . ?
O21 Mo9 O5 71.16(19) . . ?
O28 Mo9 Mn1 76.87(15) . . ?
O28 Mo9 O5 83.9(2) . . ?
O28 Mo9 O21 74.8(2) . . ?
O31 Mo9 Mn1 124.9(2) . . ?
O31 Mo9 O5 90.0(3) . . ?
O31 Mo9 O13 101.4(3) . . ?
O31 Mo9 O21 159.0(3) . . ?
O31 Mo9 O28 94.5(3) . . ?
O32 Mo9 Mn1 129.5(2) . . ?
O32 Mo9 O5 164.0(2) . . ?
O32 Mo9 O13 97.9(3) . . ?
O32 Mo9 O21 94.0(3) . . ?
O32 Mo9 O28 98.2(3) . . ?
O32 Mo9 O31 105.5(3) . . ?
Mn1 O3 Mo1 101.1(2) . . ?
Mn1 O3 Mo2 99.5(2) . . ?
Mn1 O3 Mo8 100.1(2) . . ?
Mo1 O3 Mo2 95.2(2) . . ?
Mo1 O3 Mo8 92.82(19) . . ?
Mo8 O3 Mo2 156.8(3) . . ?
Mo1 O4 Mo8 113.8(3) . . ?
Mn1 O5 Mo1 100.9(2) . . ?
Mn1 O5 Mo3 101.2(2) . . ?
Mn1 O5 Mo9 100.6(2) . . ?
Mo1 O5 Mo9 154.6(2) . . ?
Mo3 O5 Mo1 97.4(2) . . ?
Mo3 O5 Mo9 91.58(19) . . ?
Mo1 O6 Mo3 108.2(3) . . ?
Mo2 O6 Mo1 108.3(2) . . ?
Mo2 O6 Mo3 108.7(3) . . ?
Mo2 O9 Mo4 113.7(3) . . ?
Mn1 O10 Mo2 102.2(2) . . ?
Mn1 O10 Mo3 99.8(2) . . ?
Mn1 O10 Mo4 99.8(2) . . ?
Mo2 O10 Mo3 97.1(2) . . ?
Mo2 O10 Mo4 91.37(18) . . ?
Mo3 O10 Mo4 156.5(3) . . ?
Mo3 O13 Mo9 112.8(3) . . ?
Mn1 O16 Mo4 102.1(2) . . ?
Mn1 O16 Mo5 101.1(2) . . ?
Mn1 O16 Mo6 101.5(2) . . ?
Mo4 O16 Mo5 93.3(2) . . ?
Mo4 O16 Mo6 151.4(3) . . ?
Mo5 O16 Mo6 97.8(2) . . ?
Mo5 O17 Mo4 112.6(3) . . ?
Mo5 O20 Mo6 108.6(3) . . ?
Mo7 O20 Mo5 109.2(3) . . ?
Mo7 O20 Mo6 107.0(3) . . ?
Mn1 O21 Mo5 100.3(2) . . ?
Mn1 O21 Mo7 100.9(2) . . ?
Mn1 O21 Mo9 101.3(2) . . ?
Mo7 O21 Mo5 97.5(2) . . ?
Mo9 O21 Mo5 153.8(3) . . ?
Mo9 O21 Mo7 92.91(19) . . ?
Mo6 O24 Mo8 113.9(3) . . ?
Mn1 O25 Mo6 101.1(2) . . ?
Mn1 O25 Mo7 101.7(2) . . ?
Mn1 O25 Mo8 100.8(2) . . ?
Mo7 O25 Mo6 96.5(2) . . ?
Mo7 O25 Mo8 153.2(3) . . ?
Mo8 O25 Mo6 93.17(19) . . ?
Mo7 O28 Mo9 112.3(3) . . ?
C6 O33 Er1 143.7(7) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Er1 140.7(6) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 122.5(12) . . ?
C9 N2 C7 120.7(9) . . ?
N1 C1 H1A 118.8 . . ?
N1 C1 C2 122.4(13) . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 H2A 121.4 . . ?
C1 C2 C5 117.2(13) . . ?
C5 C2 H2A 121.4 . . ?
N1 C3 H3A 120.2 . . ?
N1 C3 C4 119.6(12) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4A 120.1 . . ?
C2 C5 C6 122.2(11) . . ?
C4 C5 C2 118.5(10) . . ?
C4 C5 C6 119.3(10) . . ?
O33 C6 O34 125.3(11) . . ?
O33 C6 C5 117.7(10) . . ?
O34 C6 C5 117.0(11) . . ?
N2 C7 H7A 119.1 . . ?
N2 C7 C8 121.8(10) . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 H8A 120.8 . . ?
C7 C8 C11 118.4(10) . . ?
C11 C8 H8A 120.8 . . ?
N2 C9 H9A 119.3 . . ?
N2 C9 C10 121.3(10) . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.2(9) . . ?
C11 C10 H10A 120.4 . . ?
C8 C11 C10 118.6(9) . . ?
C8 C11 C12 121.1(9) . . ?
C10 C11 C12 120.3(8) . . ?
O35 C12 O36 126.6(9) . . ?
O35 C12 C11 116.8(8) . . ?
O36 C12 C11 116.6(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 2.00 2.715(17) 145.0 4_456
O36 H36A O3W 0.82 1.92 2.710(10) 160.3 .

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1515501'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_5                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.29 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_5                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_5                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.81 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.68-2.89 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 Eu N2 O10, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Eu Mn Mo9 N5 O49'
_chemical_formula_weight         2116.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0464(6)
_cell_length_b                   22.8077(7)
_cell_length_c                   24.2799(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10547.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.68
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_T_max  0.5646
_exptl_absorpt_correction_T_min  0.3143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
Thanks to the large structure of 5 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7532
_reflns_number_total             9296
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.000054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0438P)²+36.7001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0913
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43286(5) 0.26347(4) 0.37756(4) 0.0173(2) Uani 1 d . . .
Eu1 Eu 0.281982(17) 0.291032(15) 0.632248(13) 0.02345(10) Uani 1 d . . .
Mo1 Mo 0.51466(3) 0.14655(3) 0.34502(2) 0.02490(14) Uani 1 d . . .
Mo2 Mo 0.33983(3) 0.15159(2) 0.34625(2) 0.02279(14) Uani 1 d . . .
Mo3 Mo 0.42864(3) 0.15965(3) 0.46463(2) 0.02498(14) Uani 1 d . . .
Mo4 Mo 0.26535(3) 0.27068(3) 0.38616(2) 0.02315(14) Uani 1 d . . .
Mo5 Mo 0.36124(3) 0.37929(3) 0.42481(3) 0.02657(15) Uani 1 d . . .
Mo6 Mo 0.41643(3) 0.37147(2) 0.29359(2) 0.02433(14) Uani 1 d . . .
Mo7 Mo 0.53365(3) 0.37406(2) 0.39506(2) 0.02187(14) Uani 1 d . . .
Mo8 Mo 0.50380(3) 0.25496(3) 0.25921(2) 0.02288(14) Uani 1 d . . .
Mo9 Mo 0.53151(3) 0.26887(3) 0.48393(2) 0.02213(14) Uani 1 d . . .
O1W O 0.2378(3) 0.2687(3) 0.5417(2) 0.0648(19) Uani 1 d . . .
O2W O 0.3757(3) 0.3106(2) 0.5667(2) 0.0451(14) Uani 1 d . . .
O3W O 0.2512(3) 0.3862(3) 0.5922(3) 0.0573(17) Uani 1 d . . .
O4W O 0.2991(2) 0.2432(2) 0.72092(18) 0.0282(11) Uani 1 d . . .
O5W O 0.3692(2) 0.3552(2) 0.6766(2) 0.0337(12) Uani 1 d . . .
O6W O 0.1717(2) 0.2426(2) 0.64433(19) 0.0297(11) Uani 1 d . . .
O7W O 0.3087(3) -0.0156(3) 0.2376(3) 0.069(2) Uani 1 d . . .
O8W O 0.5560(3) 0.5187(3) 0.2844(3) 0.0634(19) Uani 1 d . . .
O9W O 0.6959(7) 0.3687(5) 0.5010(5) 0.151(4) Uiso 1 d . . .
O10W O 0.7302(7) 0.4596(6) 0.4286(6) 0.180(5) Uiso 1 d . . .
O11W O 0.3215(4) -0.0327(4) 0.3497(4) 0.088(2) Uani 1 d . . .
O12W O 0.1986(3) 0.3607(3) 0.2329(3) 0.0578(17) Uani 1 d . . .
O13W O 0.4340(4) -0.0057(8) 0.4782(7) 0.114(6) Uiso 0.50 d . . D
O14W O 0.2941(5) 0.0140(6) 0.4645(6) 0.072(4) Uiso 0.50 d . . D
N3 N 0.4855(5) 0.5430(3) 0.4454(3) 0.062(2) Uani 1 d . . .
N4 N 0.1634(4) 0.3941(4) 0.4998(4) 0.081(3) Uani 1 d . . .
N5 N 0.6210(5) 0.5306(4) 0.3932(4) 0.082(3) Uiso 1 d . . .
O1 O 0.4998(3) 0.0964(2) 0.2942(2) 0.0405(13) Uani 1 d . . .
O2 O 0.5788(3) 0.1159(2) 0.3845(2) 0.0414(13) Uani 1 d . . .
O3 O 0.4317(2) 0.20942(18) 0.31863(17) 0.0195(9) Uani 1 d . . .
O4 O 0.5636(2) 0.2054(2) 0.30487(18) 0.0260(10) Uani 1 d . . .
O5 O 0.4981(2) 0.21345(18) 0.41194(17) 0.0198(9) Uani 1 d . . .
O6 O 0.4258(2) 0.12123(18) 0.38725(18) 0.0246(10) Uani 1 d . . .
O7 O 0.3451(3) 0.1154(2) 0.2851(2) 0.0346(12) Uani 1 d . . .
O8 O 0.2827(3) 0.1120(2) 0.3852(2) 0.0354(12) Uani 1 d . . .
O9 O 0.2820(2) 0.21615(19) 0.32601(18) 0.0240(10) Uani 1 d . . .
O10 O 0.3619(2) 0.21765(19) 0.41085(17) 0.0209(9) Uani 1 d . . .
O11 O 0.3532(3) 0.1334(2) 0.4933(2) 0.0406(13) Uani 1 d . . .
O12 O 0.4920(3) 0.1122(2) 0.4864(2) 0.0403(13) Uani 1 d . . .
O13 O 0.4498(2) 0.2259(2) 0.50943(18) 0.0269(10) Uani 1 d . . .
O14 O 0.2113(3) 0.3182(2) 0.3527(2) 0.0377(12) Uani 1 d . . .
O15 O 0.2119(2) 0.2284(2) 0.4260(2) 0.0350(12) Uani 1 d . . .
O16 O 0.3604(2) 0.31605(18) 0.35586(17) 0.0198(9) Uani 1 d . . .
O17 O 0.2983(2) 0.3208(2) 0.44780(18) 0.0277(10) Uani 1 d . . .
O18 O 0.3041(3) 0.4295(2) 0.3985(2) 0.0413(13) Uani 1 d . . .
O19 O 0.3870(3) 0.4094(2) 0.4858(2) 0.0447(14) Uani 1 d . . .
O20 O 0.4382(2) 0.40675(18) 0.37048(18) 0.0254(10) Uani 1 d . . .
O21 O 0.4526(2) 0.31782(18) 0.43520(17) 0.0209(9) Uani 1 d . . .
O22 O 0.4764(3) 0.4171(2) 0.2641(2) 0.0404(13) Uani 1 d . . .
O23 O 0.3369(3) 0.4010(2) 0.2777(2) 0.0375(12) Uani 1 d . . .
O24 O 0.4219(2) 0.30611(19) 0.24593(18) 0.0250(10) Uani 1 d . . .
O25 O 0.4938(2) 0.31070(18) 0.33405(17) 0.0202(9) Uani 1 d . . .
O26 O 0.5378(3) 0.4249(2) 0.4471(2) 0.0347(12) Uani 1 d . . .
O27 O 0.5901(2) 0.3999(2) 0.3467(2) 0.0349(12) Uani 1 d . . .
O28 O 0.5865(2) 0.31263(19) 0.42770(18) 0.0243(10) Uani 1 d . . .
O29 O 0.4853(3) 0.2078(2) 0.2066(2) 0.0363(12) Uani 1 d . . .
O30 O 0.5696(2) 0.2978(2) 0.2347(2) 0.0371(12) Uani 1 d . . .
O31 O 0.5974(3) 0.2202(2) 0.4986(2) 0.0356(12) Uani 1 d . . .
O32 O 0.5345(3) 0.3199(2) 0.53524(19) 0.0358(12) Uani 1 d . . .
O33 O 0.3473(3) 0.2074(3) 0.6188(2) 0.0511(16) Uani 1 d . . .
O34 O 0.2939(4) 0.1237(4) 0.6321(4) 0.092(3) Uani 1 d . . .
H34A H 0.2895 0.1013 0.6059 0.137 Uiso 1 calc . . R
O35 O 0.2183(2) 0.3412(2) 0.7004(2) 0.0322(12) Uani 1 d . . .
O36 O 0.2145(3) 0.4379(2) 0.6886(2) 0.0542(16) Uani 1 d . . .
H36A H 0.2268 0.4298 0.6572 0.081 Uiso 1 calc . . R
N1 N 0.5468(5) 0.0723(4) 0.6324(4) 0.070(2) Uani 1 d . . .
N2 N 0.0916(4) 0.4088(3) 0.8647(3) 0.0477(18) Uani 1 d . . .
C1 C 0.4913(7) 0.0407(5) 0.6355(5) 0.085(4) Uani 1 d . . .
H1A H 0.4964 0.0004 0.6397 0.102 Uiso 1 calc . . R
C2 C 0.4243(6) 0.0636(4) 0.6327(4) 0.066(3) Uani 1 d . . .
H2A H 0.3849 0.0395 0.6346 0.079 Uiso 1 calc . . R
C3 C 0.5426(5) 0.1295(5) 0.6272(4) 0.063(3) Uani 1 d . . .
H3A H 0.5835 0.1518 0.6258 0.076 Uiso 1 calc . . R
C4 C 0.4783(5) 0.1568(4) 0.6238(3) 0.047(2) Uani 1 d . . .
H4A H 0.4757 0.1972 0.6194 0.057 Uiso 1 calc . . R
C5 C 0.4179(5) 0.1240(4) 0.6270(3) 0.042(2) Uani 1 d . . .
C6 C 0.3467(5) 0.1542(4) 0.6254(3) 0.050(2) Uani 1 d . . .
C7 C 0.1087(5) 0.4564(4) 0.8372(4) 0.060(3) Uani 1 d . . .
H7A H 0.0970 0.4931 0.8513 0.072 Uiso 1 calc . . R
C8 C 0.1437(5) 0.4525(4) 0.7878(4) 0.049(2) Uani 1 d . . .
H8A H 0.1548 0.4862 0.7681 0.059 Uiso 1 calc . . R
C9 C 0.1092(4) 0.3560(4) 0.8466(3) 0.044(2) Uani 1 d . . .
H9A H 0.0976 0.3231 0.8673 0.053 Uiso 1 calc . . R
C10 C 0.1441(4) 0.3491(3) 0.7979(3) 0.0302(16) Uani 1 d . . .
H10A H 0.1555 0.3119 0.7851 0.036 Uiso 1 calc . . R
C11 C 0.1622(3) 0.3981(3) 0.7677(3) 0.0297(16) Uani 1 d . . .
C12 C 0.2019(4) 0.3927(3) 0.7140(3) 0.0304(16) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1879(11) . ?
Mn1 Mo3 3.1754(11) . ?
Mn1 Mo5 3.1866(11) . ?
Mn1 Mo7 3.1980(11) . ?
Mn1 Mo8 3.1812(11) . ?
Mn1 Mo9 3.1962(11) . ?
Mn1 O3 1.889(4) . ?
Mn1 O5 1.882(4) . ?
Mn1 O10 1.891(4) . ?
Mn1 O16 1.903(4) . ?
Mn1 O21 1.907(4) . ?
Mn1 O25 1.904(4) . ?
Eu1 O1W 2.408(5) . ?
Eu1 O2W 2.433(5) . ?
Eu1 O3W 2.450(6) . ?
Eu1 O4W 2.435(4) . ?
Eu1 O5W 2.462(5) . ?
Eu1 O6W 2.392(4) . ?
Eu1 O33 2.301(5) . ?
Eu1 O35 2.349(5) . ?
Mo1 O1 1.705(5) . ?
Mo1 O2 1.702(5) . ?
Mo1 O3 2.228(4) . ?
Mo1 O4 1.903(4) . ?
Mo1 O5 2.251(4) . ?
Mo1 O6 2.061(4) . ?
Mo2 Mo4 3.2137(8) . ?
Mo2 O3 2.291(4) . ?
Mo2 O6 2.038(4) . ?
Mo2 O7 1.702(5) . ?
Mo2 O8 1.701(5) . ?
Mo2 O9 1.904(4) . ?
Mo2 O10 2.215(4) . ?
Mo3 Mo9 3.2038(8) . ?
Mo3 O5 2.212(4) . ?
Mo3 O6 2.074(5) . ?
Mo3 O10 2.252(4) . ?
Mo3 O11 1.704(5) . ?
Mo3 O12 1.705(5) . ?
Mo3 O13 1.904(5) . ?
Mo4 Mo5 3.2175(8) . ?
Mo4 O9 1.944(4) . ?
Mo4 O10 2.280(4) . ?
Mo4 O14 1.702(5) . ?
Mo4 O15 1.704(5) . ?
Mo4 O16 2.211(4) . ?
Mo4 O17 1.985(4) . ?
Mo5 O16 2.210(4) . ?
Mo5 O17 1.879(5) . ?
Mo5 O18 1.703(5) . ?
Mo5 O19 1.706(5) . ?
Mo5 O20 2.069(5) . ?
Mo5 O21 2.249(4) . ?
Mo6 O16 2.241(4) . ?
Mo6 O20 2.075(4) . ?
Mo6 O22 1.703(5) . ?
Mo6 O23 1.701(5) . ?
Mo6 O24 1.890(4) . ?
Mo6 O25 2.249(4) . ?
Mo7 O20 2.054(4) . ?
Mo7 O21 2.231(4) . ?
Mo7 O25 2.204(4) . ?
Mo7 O26 1.717(5) . ?
Mo7 O27 1.697(5) . ?
Mo7 O28 1.899(4) . ?
Mo8 O3 2.247(4) . ?
Mo8 O4 1.950(4) . ?
Mo8 O24 1.974(4) . ?
Mo8 O25 2.226(4) . ?
Mo8 O29 1.706(5) . ?
Mo8 O30 1.697(5) . ?
Mo9 O5 2.249(4) . ?
Mo9 O13 1.941(5) . ?
Mo9 O21 2.214(4) . ?
Mo9 O28 1.990(4) . ?
Mo9 O31 1.713(5) . ?
Mo9 O32 1.705(5) . ?
O33 C6 1.223(11) . ?
O34 H34A 0.8200 . ?
O34 C6 1.233(11) . ?
O35 C12 1.259(8) . ?
O36 H36A 0.8200 . ?
O36 C12 1.226(9) . ?
N1 C1 1.282(15) . ?
N1 C3 1.312(13) . ?
N2 C7 1.317(12) . ?
N2 C9 1.326(11) . ?
C1 H1A 0.9300 . ?
C1 C2 1.381(15) . ?
C2 H2A 0.9300 . ?
C2 C5 1.391(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.377(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.373(12) . ?
C5 C6 1.523(12) . ?
C7 H7A 0.9300 . ?
C7 C8 1.374(12) . ?
C8 H8A 0.9300 . ?
C8 C11 1.379(10) . ?
C9 H9A 0.9300 . ?
C9 C10 1.365(11) . ?
C10 H10A 0.9300 . ?
C10 C11 1.379(10) . ?
C11 C12 1.514(10) . ?

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
Mo1 Mn1 Mo7 113.54(3) . . ?
Mo1 Mn1 Mo9 86.86(3) . . ?
Mo3 Mn1 Mo1 63.48(2) . . ?
Mo3 Mn1 Mo5 111.56(3) . . ?
Mo3 Mn1 Mo7 120.99(3) . . ?
Mo3 Mn1 Mo8 124.52(3) . . ?
Mo3 Mn1 Mo9 60.37(2) . . ?
Mo5 Mn1 Mo1 172.67(4) . . ?
Mo5 Mn1 Mo7 63.60(2) . . ?
Mo5 Mn1 Mo9 85.91(3) . . ?
Mo8 Mn1 Mo1 61.16(2) . . ?
Mo8 Mn1 Mo5 123.89(3) . . ?
Mo8 Mn1 Mo7 85.02(3) . . ?
Mo8 Mn1 Mo9 118.85(3) . . ?
Mo9 Mn1 Mo7 60.62(2) . . ?
O3 Mn1 Mo1 43.30(12) . . ?
O3 Mn1 Mo3 90.99(13) . . ?
O3 Mn1 Mo5 143.96(13) . . ?
O3 Mn1 Mo7 128.52(13) . . ?
O3 Mn1 Mo8 44.03(12) . . ?
O3 Mn1 Mo9 130.12(13) . . ?
O3 Mn1 O10 87.38(18) . . ?
O3 Mn1 O16 101.12(18) . . ?
O3 Mn1 O21 169.29(18) . . ?
O3 Mn1 O25 87.50(18) . . ?
O5 Mn1 Mo1 43.96(13) . . ?
O5 Mn1 Mo3 43.07(13) . . ?
O5 Mn1 Mo5 128.71(13) . . ?
O5 Mn1 Mo7 91.30(13) . . ?
O5 Mn1 Mo8 94.77(13) . . ?
O5 Mn1 Mo9 43.69(13) . . ?
O5 Mn1 O3 87.04(18) . . ?
O5 Mn1 O10 87.00(18) . . ?
O5 Mn1 O16 169.64(19) . . ?
O5 Mn1 O21 86.45(18) . . ?
O5 Mn1 O25 100.74(19) . . ?
O10 Mn1 Mo1 89.60(13) . . ?
O10 Mn1 Mo3 44.36(13) . . ?
O10 Mn1 Mo5 89.89(13) . . ?
O10 Mn1 Mo7 143.95(13) . . ?
O10 Mn1 Mo8 131.01(13) . . ?
O10 Mn1 Mo9 95.53(13) . . ?
O10 Mn1 O16 87.01(18) . . ?
O10 Mn1 O21 100.76(18) . . ?
O10 Mn1 O25 170.49(18) . . ?
O16 Mn1 Mo1 144.40(13) . . ?
O16 Mn1 Mo3 129.48(13) . . ?
O16 Mn1 Mo5 42.84(12) . . ?
O16 Mn1 Mo7 88.58(13) . . ?
O16 Mn1 Mo8 95.54(13) . . ?
O16 Mn1 Mo9 128.74(13) . . ?
O16 Mn1 O21 86.37(18) . . ?
O16 Mn1 O25 86.12(18) . . ?
O21 Mn1 Mo1 128.98(13) . . ?
O21 Mn1 Mo3 90.06(13) . . ?
O21 Mn1 Mo5 44.07(13) . . ?
O21 Mn1 Mo7 43.23(12) . . ?
O21 Mn1 Mo8 128.23(13) . . ?
O21 Mn1 Mo9 42.77(13) . . ?
O25 Mn1 Mo1 92.17(13) . . ?
O25 Mn1 Mo3 143.78(13) . . ?
O25 Mn1 Mo5 89.53(13) . . ?
O25 Mn1 Mo7 42.39(12) . . ?
O25 Mn1 Mo8 43.48(12) . . ?
O25 Mn1 Mo9 93.90(13) . . ?
O25 Mn1 O21 85.36(18) . . ?
O1W Eu1 O2W 72.4(2) . . ?
O1W Eu1 O3W 75.1(2) . . ?
O1W Eu1 O4W 139.4(2) . . ?
O1W Eu1 O5W 139.55(19) . . ?
O2W Eu1 O3W 75.71(19) . . ?
O2W Eu1 O4W 124.25(18) . . ?
O2W Eu1 O5W 71.48(18) . . ?
O3W Eu1 O5W 78.9(2) . . ?
O4W Eu1 O3W 141.21(19) . . ?
O4W Eu1 O5W 77.83(16) . . ?
O6W Eu1 O1W 72.98(18) . . ?
O6W Eu1 O2W 144.03(17) . . ?
O6W Eu1 O3W 104.38(19) . . ?
O6W Eu1 O4W 78.58(16) . . ?
O6W Eu1 O5W 144.45(16) . . ?
O33 Eu1 O1W 83.3(2) . . ?
O33 Eu1 O2W 70.3(2) . . ?
O33 Eu1 O3W 143.9(2) . . ?
O33 Eu1 O4W 71.44(17) . . ?
O33 Eu1 O5W 101.0(2) . . ?
O33 Eu1 O6W 96.2(2) . . ?
O33 Eu1 O35 141.50(18) . . ?
O35 Eu1 O1W 124.5(2) . . ?
O35 Eu1 O2W 138.64(17) . . ?
O35 Eu1 O3W 74.02(18) . . ?
O35 Eu1 O4W 70.36(16) . . ?
O35 Eu1 O5W 75.57(16) . . ?
O35 Eu1 O6W 71.64(16) . . ?
O1 Mo1 Mn1 131.21(18) . . ?
O1 Mo1 O3 96.1(2) . . ?
O1 Mo1 O4 100.6(2) . . ?
O1 Mo1 O5 162.4(2) . . ?
O1 Mo1 O6 92.0(2) . . ?
O2 Mo1 Mn1 123.65(18) . . ?
O2 Mo1 O1 104.6(3) . . ?
O2 Mo1 O3 159.2(2) . . ?
O2 Mo1 O4 103.1(2) . . ?
O2 Mo1 O5 88.4(2) . . ?
O2 Mo1 O6 101.2(2) . . ?
O3 Mo1 Mn1 35.54(11) . . ?
O3 Mo1 O5 70.85(15) . . ?
O4 Mo1 Mn1 77.05(13) . . ?
O4 Mo1 O3 75.28(17) . . ?
O4 Mo1 O5 87.70(17) . . ?
O4 Mo1 O6 148.70(18) . . ?
O5 Mo1 Mn1 35.48(10) . . ?
O6 Mo1 Mn1 73.14(12) . . ?
O6 Mo1 O3 74.99(16) . . ?
O6 Mo1 O5 73.50(16) . . ?
Mn1 Mo2 Mo4 59.91(2) . . ?
O3 Mo2 Mn1 35.63(10) . . ?
O3 Mo2 Mo4 86.48(11) . . ?
O6 Mo2 Mn1 73.13(12) . . ?
O6 Mo2 Mo4 119.65(13) . . ?
O6 Mo2 O3 74.04(16) . . ?
O6 Mo2 O10 74.52(16) . . ?
O7 Mo2 Mn1 124.20(17) . . ?
O7 Mo2 Mo4 134.38(17) . . ?
O7 Mo2 O3 88.8(2) . . ?
O7 Mo2 O6 102.3(2) . . ?
O7 Mo2 O9 100.6(2) . . ?
O7 Mo2 O10 159.5(2) . . ?
O8 Mo2 Mn1 130.26(17) . . ?
O8 Mo2 Mo4 89.96(18) . . ?
O8 Mo2 O3 163.1(2) . . ?
O8 Mo2 O6 93.6(2) . . ?
O8 Mo2 O7 105.3(2) . . ?
O8 Mo2 O9 100.6(2) . . ?
O8 Mo2 O10 95.1(2) . . ?
O9 Mo2 Mn1 76.41(13) . . ?
O9 Mo2 Mo4 33.76(13) . . ?
O9 Mo2 O3 85.47(16) . . ?
O9 Mo2 O6 148.67(18) . . ?
O9 Mo2 O10 76.49(17) . . ?
O10 Mo2 Mn1 35.32(11) . . ?
O10 Mo2 Mo4 45.19(11) . . ?
O10 Mo2 O3 70.79(15) . . ?
Mn1 Mo3 Mo9 60.13(2) . . ?
O5 Mo3 Mn1 35.53(11) . . ?
O5 Mo3 Mo9 44.56(11) . . ?
O5 Mo3 O10 71.14(15) . . ?
O6 Mo3 Mn1 73.30(12) . . ?
O6 Mo3 Mo9 118.48(12) . . ?
O6 Mo3 O5 74.09(16) . . ?
O6 Mo3 O10 73.04(16) . . ?
O10 Mo3 Mn1 35.93(11) . . ?
O10 Mo3 Mo9 88.48(11) . . ?
O11 Mo3 Mn1 123.74(18) . . ?
O11 Mo3 Mo9 136.80(19) . . ?
O11 Mo3 O5 159.2(2) . . ?
O11 Mo3 O6 101.5(2) . . ?
O11 Mo3 O10 88.1(2) . . ?
O11 Mo3 O12 104.3(3) . . ?
O11 Mo3 O13 102.9(2) . . ?
O12 Mo3 Mn1 131.44(19) . . ?
O12 Mo3 Mo9 90.88(18) . . ?
O12 Mo3 O5 96.2(2) . . ?
O12 Mo3 O6 91.8(2) . . ?
O12 Mo3 O10 162.2(2) . . ?
O12 Mo3 O13 100.2(2) . . ?
O13 Mo3 Mn1 77.49(13) . . ?
O13 Mo3 Mo9 33.95(13) . . ?
O13 Mo3 O5 76.34(17) . . ?
O13 Mo3 O6 149.10(18) . . ?
O13 Mo3 O10 89.11(17) . . ?
Mn1 Mo4 Mo2 59.81(2) . . ?
Mn1 Mo4 Mo5 59.53(2) . . ?
Mo2 Mo4 Mo5 119.21(2) . . ?
O9 Mo4 Mn1 75.87(13) . . ?
O9 Mo4 Mo2 32.97(13) . . ?
O9 Mo4 Mo5 128.26(13) . . ?
O9 Mo4 O10 74.16(17) . . ?
O9 Mo4 O16 85.19(16) . . ?
O9 Mo4 O17 152.04(18) . . ?
O10 Mo4 Mn1 35.58(10) . . ?
O10 Mo4 Mo2 43.55(11) . . ?
O10 Mo4 Mo5 82.77(11) . . ?
O14 Mo4 Mn1 127.18(18) . . ?
O14 Mo4 Mo2 131.38(18) . . ?
O14 Mo4 Mo5 89.57(18) . . ?
O14 Mo4 O9 98.4(2) . . ?
O14 Mo4 O10 162.0(2) . . ?
O14 Mo4 O15 105.7(3) . . ?
O14 Mo4 O16 92.2(2) . . ?
O14 Mo4 O17 100.7(2) . . ?
O15 Mo4 Mn1 127.13(17) . . ?
O15 Mo4 Mo2 87.49(17) . . ?
O15 Mo4 Mo5 127.58(17) . . ?
O15 Mo4 O9 99.3(2) . . ?
O15 Mo4 O10 91.8(2) . . ?
O15 Mo4 O16 160.6(2) . . ?
O15 Mo4 O17 95.0(2) . . ?
O16 Mo4 Mn1 35.56(11) . . ?
O16 Mo4 Mo2 86.21(11) . . ?
O16 Mo4 Mo5 43.28(11) . . ?
O16 Mo4 O10 71.08(15) . . ?
O17 Mo4 Mn1 76.34(13) . . ?
O17 Mo4 Mo2 125.06(13) . . ?
O17 Mo4 Mo5 32.58(13) . . ?
O17 Mo4 O10 81.51(17) . . ?
O17 Mo4 O16 73.89(17) . . ?
Mn1 Mo5 Mo4 59.99(2) . . ?
O16 Mo5 Mn1 35.84(11) . . ?
O16 Mo5 Mo4 43.31(11) . . ?
O16 Mo5 O21 71.57(15) . . ?
O17 Mo5 Mn1 77.96(14) . . ?
O17 Mo5 Mo4 34.67(13) . . ?
O17 Mo5 O16 75.93(17) . . ?
O17 Mo5 O20 148.93(18) . . ?
O17 Mo5 O21 91.03(17) . . ?
O18 Mo5 Mn1 134.05(19) . . ?
O18 Mo5 Mo4 92.60(18) . . ?
O18 Mo5 O16 98.6(2) . . ?
O18 Mo5 O17 100.4(2) . . ?
O18 Mo5 O19 103.8(3) . . ?
O18 Mo5 O20 90.6(2) . . ?
O18 Mo5 O21 162.8(2) . . ?
O19 Mo5 Mn1 121.58(18) . . ?
O19 Mo5 Mo4 136.7(2) . . ?
O19 Mo5 O16 157.4(2) . . ?
O19 Mo5 O17 102.3(2) . . ?
O19 Mo5 O20 103.2(2) . . ?
O19 Mo5 O21 86.0(2) . . ?
O20 Mo5 Mn1 73.63(12) . . ?
O20 Mo5 Mo4 116.69(12) . . ?
O20 Mo5 O16 73.73(16) . . ?
O20 Mo5 O21 73.27(16) . . ?
O21 Mo5 Mn1 36.14(11) . . ?
O21 Mo5 Mo4 89.55(11) . . ?
O16 Mo6 Mn1 35.50(10) . . ?
O16 Mo6 O25 70.73(14) . . ?
O20 Mo6 Mn1 72.96(12) . . ?
O20 Mo6 O16 72.95(16) . . ?
O20 Mo6 O25 73.44(16) . . ?
O22 Mo6 Mn1 132.07(18) . . ?
O22 Mo6 O16 161.4(2) . . ?
O22 Mo6 O20 90.4(2) . . ?
O22 Mo6 O24 100.8(2) . . ?
O22 Mo6 O25 96.9(2) . . ?
O23 Mo6 Mn1 122.26(17) . . ?
O23 Mo6 O16 87.3(2) . . ?
O23 Mo6 O20 103.2(2) . . ?
O23 Mo6 O22 105.1(2) . . ?
O23 Mo6 O24 102.8(2) . . ?
O23 Mo6 O25 157.8(2) . . ?
O24 Mo6 Mn1 77.20(13) . . ?
O24 Mo6 O16 89.68(17) . . ?
O24 Mo6 O20 147.76(18) . . ?
O24 Mo6 O25 75.25(17) . . ?
O25 Mo6 Mn1 35.57(10) . . ?
O20 Mo7 Mn1 73.52(12) . . ?
O20 Mo7 O21 73.94(16) . . ?
O20 Mo7 O25 74.81(16) . . ?
O21 Mo7 Mn1 35.84(11) . . ?
O25 Mo7 Mn1 35.61(11) . . ?
O25 Mo7 O21 71.25(15) . . ?
O26 Mo7 Mn1 131.16(17) . . ?
O26 Mo7 O20 90.5(2) . . ?
O26 Mo7 O21 95.7(2) . . ?
O26 Mo7 O25 162.42(19) . . ?
O26 Mo7 O28 99.6(2) . . ?
O27 Mo7 Mn1 124.19(17) . . ?
O27 Mo7 O20 103.5(2) . . ?
O27 Mo7 O21 160.0(2) . . ?
O27 Mo7 O25 88.9(2) . . ?
O27 Mo7 O26 104.2(2) . . ?
O27 Mo7 O28 102.1(2) . . ?
O28 Mo7 Mn1 77.99(13) . . ?
O28 Mo7 O20 149.18(18) . . ?
O28 Mo7 O21 76.14(17) . . ?
O28 Mo7 O25 88.81(17) . . ?
O3 Mo8 Mn1 35.75(11) . . ?
O4 Mo8 Mn1 76.69(13) . . ?
O4 Mo8 O3 73.98(16) . . ?
O4 Mo8 O24 153.70(18) . . ?
O4 Mo8 O25 85.21(17) . . ?
O24 Mo8 Mn1 77.05(13) . . ?
O24 Mo8 O3 83.96(16) . . ?
O24 Mo8 O25 74.24(17) . . ?
O25 Mo8 Mn1 36.05(11) . . ?
O25 Mo8 O3 71.79(15) . . ?
O29 Mo8 Mn1 128.81(17) . . ?
O29 Mo8 O3 93.6(2) . . ?
O29 Mo8 O4 100.5(2) . . ?
O29 Mo8 O24 95.0(2) . . ?
O29 Mo8 O25 162.4(2) . . ?
O30 Mo8 Mn1 126.55(17) . . ?
O30 Mo8 O3 160.6(2) . . ?
O30 Mo8 O4 95.9(2) . . ?
O30 Mo8 O24 100.7(2) . . ?
O30 Mo8 O25 91.2(2) . . ?
O30 Mo8 O29 104.6(2) . . ?
Mn1 Mo9 Mo3 59.49(2) . . ?
O5 Mo9 Mn1 35.32(10) . . ?
O5 Mo9 Mo3 43.64(11) . . ?
O13 Mo9 Mn1 76.51(13) . . ?
O13 Mo9 Mo3 33.22(13) . . ?
O13 Mo9 O5 74.76(17) . . ?
O13 Mo9 O21 83.15(17) . . ?
O13 Mo9 O28 153.46(18) . . ?
O21 Mo9 Mn1 35.79(11) . . ?
O21 Mo9 Mo3 84.20(11) . . ?
O21 Mo9 O5 71.11(15) . . ?
O28 Mo9 Mn1 76.97(13) . . ?
O28 Mo9 Mo3 127.72(13) . . ?
O28 Mo9 O5 84.12(17) . . ?
O28 Mo9 O21 74.81(16) . . ?
O31 Mo9 Mn1 125.01(18) . . ?
O31 Mo9 Mo3 88.58(17) . . ?
O31 Mo9 O5 90.3(2) . . ?
O31 Mo9 O13 101.2(2) . . ?
O31 Mo9 O21 159.2(2) . . ?
O31 Mo9 O28 94.6(2) . . ?
O32 Mo9 Mn1 129.53(17) . . ?
O32 Mo9 Mo3 131.12(17) . . ?
O32 Mo9 O5 163.9(2) . . ?
O32 Mo9 O13 97.9(2) . . ?
O32 Mo9 O21 94.0(2) . . ?
O32 Mo9 O28 98.1(2) . . ?
O32 Mo9 O31 105.4(2) . . ?
Mn1 O3 Mo1 101.17(18) . . ?
Mn1 O3 Mo2 99.40(18) . . ?
Mn1 O3 Mo8 100.22(18) . . ?
Mo1 O3 Mo2 94.99(15) . . ?
Mo1 O3 Mo8 92.77(15) . . ?
Mo8 O3 Mo2 157.1(2) . . ?
Mo1 O4 Mo8 114.5(2) . . ?
Mn1 O5 Mo1 100.56(17) . . ?
Mn1 O5 Mo3 101.40(18) . . ?
Mn1 O5 Mo9 101.00(18) . . ?
Mo3 O5 Mo1 97.19(16) . . ?
Mo3 O5 Mo9 91.80(15) . . ?
Mo9 O5 Mo1 154.5(2) . . ?
Mo1 O6 Mo3 108.12(19) . . ?
Mo2 O6 Mo1 108.8(2) . . ?
Mo2 O6 Mo3 108.6(2) . . ?
Mo2 O9 Mo4 113.3(2) . . ?
Mn1 O10 Mo2 102.05(18) . . ?
Mn1 O10 Mo3 99.71(18) . . ?
Mn1 O10 Mo4 99.85(18) . . ?
Mo2 O10 Mo3 96.78(16) . . ?
Mo2 O10 Mo4 91.26(15) . . ?
Mo3 O10 Mo4 156.8(2) . . ?
Mo3 O13 Mo9 112.8(2) . . ?
Mn1 O16 Mo4 101.93(18) . . ?
Mn1 O16 Mo5 101.31(18) . . ?
Mn1 O16 Mo6 101.34(18) . . ?
Mo4 O16 Mo6 151.4(2) . . ?
Mo5 O16 Mo4 93.41(16) . . ?
Mo5 O16 Mo6 98.02(16) . . ?
Mo5 O17 Mo4 112.8(2) . . ?
Mo5 O20 Mo6 108.35(19) . . ?
Mo7 O20 Mo5 109.4(2) . . ?
Mo7 O20 Mo6 107.3(2) . . ?
Mn1 O21 Mo5 99.79(18) . . ?
Mn1 O21 Mo7 100.93(18) . . ?
Mn1 O21 Mo9 101.44(18) . . ?
Mo7 O21 Mo5 97.35(16) . . ?
Mo9 O21 Mo5 154.1(2) . . ?
Mo9 O21 Mo7 93.09(15) . . ?
Mo6 O24 Mo8 114.2(2) . . ?
Mn1 O25 Mo6 101.03(18) . . ?
Mn1 O25 Mo7 102.00(18) . . ?
Mn1 O25 Mo8 100.47(18) . . ?
Mo7 O25 Mo6 96.61(16) . . ?
Mo7 O25 Mo8 153.4(2) . . ?
Mo8 O25 Mo6 92.94(15) . . ?
Mo7 O28 Mo9 112.2(2) . . ?
C6 O33 Eu1 143.0(6) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Eu1 140.0(5) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 120.9(10) . . ?
C7 N2 C9 121.2(7) . . ?
N1 C1 H1A 118.4 . . ?
N1 C1 C2 123.2(10) . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 H2A 121.3 . . ?
C1 C2 C5 117.3(11) . . ?
C5 C2 H2A 121.3 . . ?
N1 C3 H3A 119.7 . . ?
N1 C3 C4 120.6(10) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4A 120.1 . . ?
C2 C5 C6 121.9(9) . . ?
C4 C5 C2 118.2(9) . . ?
C4 C5 C6 119.9(8) . . ?
O33 C6 O34 125.8(9) . . ?
O33 C6 C5 116.3(9) . . ?
O34 C6 C5 117.9(9) . . ?
N2 C7 H7A 119.7 . . ?
N2 C7 C8 120.6(8) . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 H8A 120.3 . . ?
C7 C8 C11 119.4(8) . . ?
C11 C8 H8A 120.3 . . ?
N2 C9 H9A 119.5 . . ?
N2 C9 C10 121.0(8) . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.3(7) . . ?
C11 C10 H10A 120.4 . . ?
C8 C11 C12 120.4(7) . . ?
C10 C11 C8 118.5(7) . . ?
C10 C11 C12 121.1(6) . . ?
O35 C12 C11 115.2(6) . . ?
O36 C12 O35 127.3(7) . . ?
O36 C12 C11 117.5(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.98 2.692(16) 145.5 4_456
O36 H36A O3W 0.82 1.92 2.712(8) 161.9 .

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1515499'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_1                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      64.51 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact O1 .. O6W .. 2.68 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.61-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 Mn2 Mo18 N4 Nd2 O76, 12(O), 8(N)'
_chemical_formula_sum            'C24 H82 Mn2 Mo18 N12 Nd2 O88'
_chemical_formula_weight         4072.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4141(4)
_cell_length_b                   12.6941(5)
_cell_length_c                   19.1513(9)
_cell_angle_alpha                72.8930(10)
_cell_angle_beta                 82.0370(10)
_cell_angle_gamma                89.3050(10)
_cell_volume                     2395.32(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.248
_exptl_absorpt_coefficient_mu    3.710
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
Thanks to the large structure of 3 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O6W-O8W and N6 
are refined isostropicallly. 637 parameters and
 1 restraint is used in the refinement.
;
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                6865
_reflns_number_total             8326
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.288
_refine_diff_density_min         -3.119
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00019(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0523P)²+1.9231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0984
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-O6W_$2
 2.8 with sigma of 0.01
3. Others
 Fixed Uiso: O6W(0.0945) O7W(0.09508)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O33(H33A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.27635(9) 0.56279(7) 0.26259(5) 0.0144(2) Uani 1 d . . .
Nd1 Nd 0.51561(4) 0.17105(3) 0.41311(2) 0.02211(11) Uani 1 d . . .
Mo1 Mo -0.00457(6) 0.64632(5) 0.31249(4) 0.02400(16) Uani 1 d . . .
Mo2 Mo 0.25225(6) 0.79350(5) 0.29730(3) 0.02102(15) Uani 1 d . . .
Mo3 Mo 0.30025(6) 0.77723(5) 0.12447(3) 0.02127(15) Uani 1 d . . .
Mo4 Mo 0.53797(6) 0.71071(5) 0.22992(3) 0.02057(15) Uani 1 d . . .
Mo5 Mo 0.48324(5) 0.50325(4) 0.37504(3) 0.01721(14) Uani 1 d . . .
Mo6 Mo 0.21228(5) 0.36611(4) 0.40848(3) 0.01610(14) Uani 1 d . . .
Mo7 Mo 0.31775(5) 0.32438(4) 0.24520(3) 0.01634(14) Uani 1 d . . .
Mo8 Mo 0.01992(5) 0.41351(5) 0.27803(3) 0.01912(15) Uani 1 d . . .
Mo9 Mo 0.34604(6) 0.53673(5) 0.10155(3) 0.02100(15) Uani 1 d . . .
O1W O 0.4830(5) 0.1888(5) 0.5374(3) 0.0396(14) Uani 1 d . . D
O2W O 0.6976(5) 0.2566(4) 0.3128(3) 0.0329(13) Uani 1 d . . .
O3W O 0.2202(7) 0.6236(5) 0.5044(4) 0.0555(17) Uani 1 d . . .
O4W O 0.6799(5) 0.4374(5) 0.1920(3) 0.0432(15) Uani 1 d . . .
O5W O 0.6957(6) 0.7332(6) -0.0027(4) 0.0599(19) Uani 1 d . . .
O6W O 0.7447(7) 0.7705(7) -0.6059(5) 0.094 Uiso 1 d . . D
O7W O 0.8885(9) 0.8647(8) 0.1139(5) 0.095 Uiso 1 d . . .
O8W O 0.8646(14) 0.4480(12) 0.0687(9) 0.171(5) Uiso 1 d . . .
O1 O -0.0759(5) 0.7624(4) 0.2673(3) 0.0410(15) Uani 1 d . . .
O2 O -0.1135(5) 0.5838(4) 0.3883(3) 0.0347(13) Uani 1 d . . .
O3 O -0.0385(4) 0.5581(4) 0.2473(3) 0.0264(11) Uani 1 d . . .
O4 O 0.1306(4) 0.5054(3) 0.3360(2) 0.0177(10) Uani 1 d . . .
O5 O 0.1821(4) 0.6929(4) 0.2326(3) 0.0206(10) Uani 1 d . . .
O6 O 0.1134(5) 0.7100(4) 0.3627(3) 0.0270(11) Uani 1 d . . .
O7 O 0.1770(5) 0.9119(4) 0.2567(3) 0.0318(12) Uani 1 d . . .
O8 O 0.3392(5) 0.8274(4) 0.3574(3) 0.0309(12) Uani 1 d . . .
O9 O 0.3894(4) 0.8152(3) 0.2043(3) 0.0214(10) Uani 1 d . . .
O10 O 0.3689(4) 0.6382(3) 0.3131(2) 0.0185(10) Uani 1 d . . .
O11 O 0.1832(5) 0.8718(4) 0.1092(3) 0.0346(13) Uani 1 d . . .
O12 O 0.4291(5) 0.8363(4) 0.0581(3) 0.0324(13) Uani 1 d . . .
O13 O 0.2403(5) 0.6691(4) 0.0854(3) 0.0260(11) Uani 1 d . . .
O14 O 0.3993(4) 0.6247(4) 0.1790(2) 0.0200(10) Uani 1 d . . .
O15 O 0.6376(5) 0.7374(4) 0.1470(3) 0.0319(12) Uani 1 d . . .
O16 O 0.6002(5) 0.7908(4) 0.2748(3) 0.0374(14) Uani 1 d . . .
O17 O 0.5913(4) 0.5682(4) 0.2812(3) 0.0214(10) Uani 1 d . . .
O18 O 0.5369(5) 0.5777(4) 0.4253(3) 0.0314(12) Uani 1 d . . .
O19 O 0.5513(4) 0.3745(4) 0.4020(3) 0.0268(12) Uani 1 d . . .
O20 O 0.3116(4) 0.4628(4) 0.4375(2) 0.0209(10) Uani 1 d . . .
O21 O 0.3620(4) 0.4367(3) 0.3087(2) 0.0157(9) Uani 1 d . . .
O22 O 0.0739(5) 0.3453(4) 0.4693(3) 0.0251(11) Uani 1 d . . .
O23 O 0.2990(4) 0.2464(4) 0.4356(3) 0.0214(10) Uani 1 d . . .
O24 O 0.1593(4) 0.3114(4) 0.3238(2) 0.0191(10) Uani 1 d . . .
O25 O 0.4315(4) 0.4096(4) 0.1645(3) 0.0229(11) Uani 1 d . . .
O26 O 0.4188(4) 0.2326(4) 0.2979(3) 0.0231(11) Uani 1 d . . .
O27 O 0.2408(5) 0.2469(4) 0.2042(3) 0.0269(11) Uani 1 d . . .
O28 O 0.2132(4) 0.4758(4) 0.2080(2) 0.0181(10) Uani 1 d . . .
O29 O -0.0143(5) 0.3578(4) 0.2123(3) 0.0309(12) Uani 1 d . . .
O30 O -0.0943(4) 0.3548(4) 0.3530(3) 0.0284(12) Uani 1 d . . .
O31 O 0.2563(5) 0.4698(4) 0.0591(3) 0.0359(13) Uani 1 d . . .
O32 O 0.4788(5) 0.5888(4) 0.0393(3) 0.0350(13) Uani 1 d . . .
O33 O 0.7824(6) 0.0237(5) 0.2792(3) 0.0468(16) Uani 1 d . . .
H33A H 0.8106 0.0014 0.3187 0.070 Uiso 1 calc . . R
O34 O 0.5967(5) 0.0352(4) 0.3537(3) 0.0345(13) Uani 1 d . . .
O35 O 0.6305(5) -0.0098(4) 0.5319(3) 0.0342(13) Uani 1 d . . .
O36 O 0.7224(5) 0.1488(4) 0.4622(3) 0.0375(14) Uani 1 d . . .
N1 N 0.4762(8) 0.1652(7) 0.1025(4) 0.050(2) Uani 1 d . . .
N2 N 1.0484(6) 0.0126(5) 0.6271(4) 0.0327(15) Uani 1 d . . .
N3 N 1.0588(9) 0.2637(11) 0.0928(5) 0.088(4) Uani 1 d . . .
N4 N 0.6699(9) 0.9655(7) 0.0436(6) 0.085(4) Uani 1 d . . .
N5 N 0.9664(11) 0.6709(11) 0.0867(8) 0.127(6) Uani 1 d . . .
N6 N 0.9858(11) 1.0285(9) 0.1680(7) 0.095(3) Uiso 1 d . . .
C1 C 0.4772(8) 0.0487(7) 0.2211(5) 0.041(2) Uani 1 d . . .
H1A H 0.4349 -0.0049 0.2618 0.050 Uiso 1 calc . . R
C2 C 0.4192(9) 0.0889(7) 0.1600(5) 0.044(2) Uani 1 d . . .
H2A H 0.3372 0.0617 0.1588 0.053 Uiso 1 calc . . R
C3 C 0.5953(11) 0.2062(8) 0.1019(5) 0.056(3) Uani 1 d . . .
H3A H 0.6337 0.2613 0.0608 0.068 Uiso 1 calc . . R
C4 C 0.6593(9) 0.1677(8) 0.1607(5) 0.052(3) Uani 1 d . . .
H4A H 0.7425 0.1945 0.1596 0.062 Uiso 1 calc . . R
C5 C 0.5999(8) 0.0882(6) 0.2225(4) 0.0331(18) Uani 1 d . . .
C6 C 0.6633(8) 0.0452(6) 0.2907(5) 0.0331(18) Uani 1 d . . .
C7 C 0.8407(7) -0.0461(6) 0.6156(4) 0.0274(17) Uani 1 d . . .
H7A H 0.7713 -0.0968 0.6325 0.033 Uiso 1 calc . . R
C8 C 0.9472(8) -0.0597(6) 0.6528(5) 0.0332(18) Uani 1 d . . .
H8A H 0.9489 -0.1184 0.6954 0.040 Uiso 1 calc . . R
C9 C 1.0489(7) 0.0993(6) 0.5658(5) 0.0337(19) Uani 1 d . . .
H9A H 1.1200 0.1482 0.5492 0.040 Uiso 1 calc . . R
C10 C 0.9439(7) 0.1143(6) 0.5286(4) 0.0257(16) Uani 1 d . . .
H10A H 0.9438 0.1733 0.4861 0.031 Uiso 1 calc . . R
C11 C 0.8368(6) 0.0412(5) 0.5543(4) 0.0208(15) Uani 1 d . . .
C12 C 0.7211(7) 0.0597(6) 0.5140(4) 0.0241(16) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo2 3.1880(11) . ?
Mn1 Mo3 3.1729(11) . ?
Mn1 Mo5 3.1842(11) . ?
Mn1 Mo6 3.1472(11) . ?
Mn1 Mo7 3.1587(11) . ?
Mn1 Mo9 3.1815(12) . ?
Mn1 O4 1.909(4) . ?
Mn1 O5 1.891(4) . ?
Mn1 O10 1.899(5) . ?
Mn1 O14 1.881(4) . ?
Mn1 O21 1.868(4) . ?
Mn1 O28 1.906(5) . ?
Nd1 O1W 2.434(6) . ?
Nd1 O2W 2.505(5) . ?
Nd1 O19 2.555(5) . ?
Nd1 O23 2.472(5) . ?
Nd1 O26 2.465(5) . ?
Nd1 O34 2.416(5) . ?
Nd1 O35 2.445(5) 2_656 ?
Nd1 O36 2.447(5) . ?
Mo1 Mo2 3.2117(9) . ?
Mo1 Mo8 3.2119(9) . ?
Mo1 O1 1.695(5) . ?
Mo1 O2 1.707(5) . ?
Mo1 O3 1.972(5) . ?
Mo1 O4 2.242(4) . ?
Mo1 O5 2.267(5) . ?
Mo1 O6 1.974(5) . ?
Mo2 O5 2.214(5) . ?
Mo2 O6 1.881(5) . ?
Mo2 O7 1.712(5) . ?
Mo2 O8 1.709(5) . ?
Mo2 O9 2.075(5) . ?
Mo2 O10 2.268(4) . ?
Mo3 O5 2.230(4) . ?
Mo3 O9 2.066(5) . ?
Mo3 O11 1.694(5) . ?
Mo3 O12 1.723(5) . ?
Mo3 O13 1.894(5) . ?
Mo3 O14 2.228(4) . ?
Mo4 Mo5 3.2056(8) . ?
Mo4 O9 2.042(5) . ?
Mo4 O10 2.210(4) . ?
Mo4 O14 2.299(5) . ?
Mo4 O15 1.717(5) . ?
Mo4 O16 1.695(5) . ?
Mo4 O17 1.904(4) . ?
Mo5 Mo6 3.2195(8) . ?
Mo5 O10 2.215(4) . ?
Mo5 O17 1.941(5) . ?
Mo5 O18 1.683(5) . ?
Mo5 O19 1.737(5) . ?
Mo5 O20 1.989(5) . ?
Mo5 O21 2.241(4) . ?
Mo6 O4 2.150(4) . ?
Mo6 O20 1.864(5) . ?
Mo6 O21 2.256(4) . ?
Mo6 O22 1.693(5) . ?
Mo6 O23 1.740(4) . ?
Mo6 O24 2.083(5) . ?
Mo7 Mo9 3.2176(8) . ?
Mo7 O21 2.217(4) . ?
Mo7 O24 2.047(4) . ?
Mo7 O25 1.871(5) . ?
Mo7 O26 1.748(4) . ?
Mo7 O27 1.696(5) . ?
Mo7 O28 2.178(4) . ?
Mo8 O3 1.877(5) . ?
Mo8 O4 2.251(4) . ?
Mo8 O24 2.048(4) . ?
Mo8 O28 2.268(4) . ?
Mo8 O29 1.693(5) . ?
Mo8 O30 1.717(5) . ?
Mo9 O13 1.968(5) . ?
Mo9 O14 2.229(5) . ?
Mo9 O25 1.992(5) . ?
Mo9 O28 2.233(4) . ?
Mo9 O31 1.701(5) . ?
Mo9 O32 1.695(5) . ?
O33 H33A 0.8200 . ?
O33 C6 1.270(9) . ?
O34 C6 1.277(10) . ?
O35 Nd1 2.445(5) 2_656 ?
O35 C12 1.241(8) . ?
O36 C12 1.266(8) . ?
N1 C2 1.306(11) . ?
N1 C3 1.348(12) . ?
N2 C8 1.345(9) . ?
N2 C9 1.351(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.354(12) . ?
C1 C5 1.385(11) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C4 1.351(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.383(11) . ?
C5 C6 1.501(11) . ?
C7 H7A 0.9300 . ?
C7 C8 1.383(10) . ?
C7 C11 1.362(10) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.369(10) . ?
C10 H10A 0.9300 . ?
C10 C11 1.397(9) . ?
C11 C12 1.498(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo3 Mn1 Mo2 63.45(2) . . ?
Mo3 Mn1 Mo5 123.33(3) . . ?
Mo3 Mn1 Mo9 61.11(2) . . ?
Mo5 Mn1 Mo2 86.68(3) . . ?
Mo6 Mn1 Mo2 110.68(3) . . ?
Mo6 Mn1 Mo3 170.97(4) . . ?
Mo6 Mn1 Mo5 61.12(2) . . ?
Mo6 Mn1 Mo7 64.35(2) . . ?
Mo6 Mn1 Mo9 124.95(3) . . ?
Mo7 Mn1 Mo2 173.05(4) . . ?
Mo7 Mn1 Mo3 122.10(3) . . ?
Mo7 Mn1 Mo5 86.57(3) . . ?
Mo7 Mn1 Mo9 60.99(2) . . ?
Mo9 Mn1 Mo2 124.34(3) . . ?
Mo9 Mn1 Mo5 120.04(3) . . ?
O4 Mn1 Mo2 89.92(14) . . ?
O4 Mn1 Mo3 129.28(13) . . ?
O4 Mn1 Mo5 94.78(13) . . ?
O4 Mn1 Mo6 42.03(13) . . ?
O4 Mn1 Mo7 88.96(13) . . ?
O4 Mn1 Mo9 129.71(14) . . ?
O5 Mn1 Mo2 42.88(14) . . ?
O5 Mn1 Mo3 43.74(14) . . ?
O5 Mn1 Mo5 129.56(15) . . ?
O5 Mn1 Mo6 127.24(14) . . ?
O5 Mn1 Mo7 143.85(15) . . ?
O5 Mn1 Mo9 95.25(14) . . ?
O5 Mn1 O4 86.93(19) . . ?
O5 Mn1 O10 87.0(2) . . ?
O5 Mn1 O28 101.3(2) . . ?
O10 Mn1 Mo2 44.58(13) . . ?
O10 Mn1 Mo3 89.69(13) . . ?
O10 Mn1 Mo5 43.05(13) . . ?
O10 Mn1 Mo6 90.08(13) . . ?
O10 Mn1 Mo7 129.02(14) . . ?
O10 Mn1 Mo9 129.87(14) . . ?
O10 Mn1 O4 100.4(2) . . ?
O10 Mn1 O28 169.5(2) . . ?
O14 Mn1 Mo2 90.89(14) . . ?
O14 Mn1 Mo3 43.62(14) . . ?
O14 Mn1 Mo5 94.95(14) . . ?
O14 Mn1 Mo6 145.36(14) . . ?
O14 Mn1 Mo7 91.37(14) . . ?
O14 Mn1 Mo9 43.45(14) . . ?
O14 Mn1 O4 170.3(2) . . ?
O14 Mn1 O5 87.08(19) . . ?
O14 Mn1 O10 86.9(2) . . ?
O14 Mn1 O28 87.1(2) . . ?
O21 Mn1 Mo2 129.51(14) . . ?
O21 Mn1 Mo3 143.91(14) . . ?
O21 Mn1 Mo5 43.66(14) . . ?
O21 Mn1 Mo6 45.05(13) . . ?
O21 Mn1 Mo7 43.57(14) . . ?
O21 Mn1 Mo9 94.73(14) . . ?
O21 Mn1 O4 86.60(18) . . ?
O21 Mn1 O5 170.0(2) . . ?
O21 Mn1 O10 86.71(19) . . ?
O21 Mn1 O14 100.30(19) . . ?
O21 Mn1 O28 85.89(19) . . ?
O28 Mn1 Mo2 144.17(13) . . ?
O28 Mn1 Mo3 91.93(13) . . ?
O28 Mn1 Mo5 129.14(13) . . ?
O28 Mn1 Mo6 89.93(13) . . ?
O28 Mn1 Mo7 42.57(13) . . ?
O28 Mn1 Mo9 43.69(13) . . ?
O28 Mn1 O4 86.54(19) . . ?
O1W Nd1 O2W 126.45(18) . . ?
O1W Nd1 O19 72.53(17) . . ?
O1W Nd1 O23 71.25(16) . . ?
O1W Nd1 O26 139.57(16) . . ?
O1W Nd1 O35 83.70(19) . 2_656 ?
O1W Nd1 O36 70.61(19) . . ?
O2W Nd1 O19 68.93(17) . . ?
O23 Nd1 O2W 127.41(16) . . ?
O23 Nd1 O19 73.16(15) . . ?
O26 Nd1 O2W 73.79(16) . . ?
O26 Nd1 O19 87.50(15) . . ?
O26 Nd1 O23 69.41(15) . . ?
O34 Nd1 O1W 137.39(18) . . ?
O34 Nd1 O2W 70.99(17) . . ?
O34 Nd1 O19 139.85(17) . . ?
O34 Nd1 O23 133.65(17) . . ?
O34 Nd1 O26 79.35(17) . . ?
O34 Nd1 O35 74.58(18) . 2_656 ?
O34 Nd1 O36 84.4(2) . . ?
O35 Nd1 O2W 145.11(18) 2_656 . ?
O35 Nd1 O19 144.80(17) 2_656 . ?
O35 Nd1 O23 74.81(16) 2_656 . ?
O35 Nd1 O26 94.68(17) 2_656 . ?
O35 Nd1 O36 112.53(17) 2_656 . ?
O36 Nd1 O2W 69.72(17) . . ?
O36 Nd1 O19 84.01(17) . . ?
O36 Nd1 O23 139.89(18) . . ?
O36 Nd1 O26 143.19(17) . . ?
Mo2 Mo1 Mn1 59.47(2) . . ?
Mo2 Mo1 Mo8 119.64(2) . . ?
Mo8 Mo1 Mn1 60.17(2) . . ?
O1 Mo1 Mn1 126.52(19) . . ?
O1 Mo1 Mo2 88.35(19) . . ?
O1 Mo1 Mo8 129.2(2) . . ?
O1 Mo1 O2 105.6(3) . . ?
O1 Mo1 O3 96.7(3) . . ?
O1 Mo1 O4 161.1(2) . . ?
O1 Mo1 O5 91.6(2) . . ?
O1 Mo1 O6 99.9(3) . . ?
O2 Mo1 Mn1 127.88(18) . . ?
O2 Mo1 Mo2 130.24(19) . . ?
O2 Mo1 Mo8 88.10(18) . . ?
O2 Mo1 O3 99.7(2) . . ?
O2 Mo1 O4 92.5(2) . . ?
O2 Mo1 O5 162.1(2) . . ?
O2 Mo1 O6 97.6(2) . . ?
O3 Mo1 Mn1 75.80(14) . . ?
O3 Mo1 Mo2 126.37(14) . . ?
O3 Mo1 Mo8 32.51(13) . . ?
O3 Mo1 O4 74.56(18) . . ?
O3 Mo1 O5 82.85(19) . . ?
O3 Mo1 O6 151.8(2) . . ?
O4 Mo1 Mn1 35.60(11) . . ?
O4 Mo1 Mo2 83.83(11) . . ?
O4 Mo1 Mo8 44.48(11) . . ?
O4 Mo1 O5 70.88(15) . . ?
O5 Mo1 Mn1 35.27(11) . . ?
O5 Mo1 Mo2 43.57(12) . . ?
O5 Mo1 Mo8 84.68(12) . . ?
O6 Mo1 Mn1 76.04(14) . . ?
O6 Mo1 Mo2 32.65(14) . . ?
O6 Mo1 Mo8 127.09(14) . . ?
O6 Mo1 O4 82.64(18) . . ?
O6 Mo1 O5 74.10(18) . . ?
Mn1 Mo2 Mo1 60.33(2) . . ?
O5 Mo2 Mn1 35.54(11) . . ?
O5 Mo2 Mo1 44.88(12) . . ?
O5 Mo2 O10 71.18(16) . . ?
O6 Mo2 Mn1 77.85(15) . . ?
O6 Mo2 Mo1 34.49(16) . . ?
O6 Mo2 O5 77.11(19) . . ?
O6 Mo2 O9 149.1(2) . . ?
O6 Mo2 O10 89.20(18) . . ?
O7 Mo2 Mn1 131.66(18) . . ?
O7 Mo2 Mo1 91.63(18) . . ?
O7 Mo2 O5 96.5(2) . . ?
O7 Mo2 O6 101.3(2) . . ?
O7 Mo2 O9 91.7(2) . . ?
O7 Mo2 O10 161.8(2) . . ?
O8 Mo2 Mn1 122.76(17) . . ?
O8 Mo2 Mo1 135.44(17) . . ?
O8 Mo2 O5 158.3(2) . . ?
O8 Mo2 O6 101.1(2) . . ?
O8 Mo2 O7 105.0(2) . . ?
O8 Mo2 O9 102.3(2) . . ?
O8 Mo2 O10 87.2(2) . . ?
O9 Mo2 Mn1 72.64(12) . . ?
O9 Mo2 Mo1 118.44(13) . . ?
O9 Mo2 O5 73.69(17) . . ?
O9 Mo2 O10 72.18(16) . . ?
O10 Mo2 Mn1 35.99(11) . . ?
O10 Mo2 Mo1 88.74(11) . . ?
O5 Mo3 Mn1 35.90(11) . . ?
O9 Mo3 Mn1 73.09(12) . . ?
O9 Mo3 O5 73.52(17) . . ?
O9 Mo3 O14 74.44(17) . . ?
O11 Mo3 Mn1 123.52(18) . . ?
O11 Mo3 O5 88.0(2) . . ?
O11 Mo3 O9 103.0(2) . . ?
O11 Mo3 O12 104.1(2) . . ?
O11 Mo3 O13 101.7(2) . . ?
O11 Mo3 O14 159.1(2) . . ?
O12 Mo3 Mn1 131.84(17) . . ?
O12 Mo3 O5 162.1(2) . . ?
O12 Mo3 O9 90.6(2) . . ?
O12 Mo3 O13 101.1(2) . . ?
O12 Mo3 O14 96.7(2) . . ?
O13 Mo3 Mn1 77.83(14) . . ?
O13 Mo3 O5 89.12(19) . . ?
O13 Mo3 O9 149.02(19) . . ?
O13 Mo3 O14 75.76(18) . . ?
O14 Mo3 Mn1 35.62(11) . . ?
O14 Mo3 O5 71.32(16) . . ?
Mo5 Mo4 Mn1 59.52(2) . . ?
O9 Mo4 Mn1 72.46(12) . . ?
O9 Mo4 Mo5 117.55(13) . . ?
O9 Mo4 O10 74.01(17) . . ?
O9 Mo4 O14 73.34(17) . . ?
O10 Mo4 Mn1 35.30(12) . . ?
O10 Mo4 Mo5 43.65(11) . . ?
O10 Mo4 O14 70.40(16) . . ?
O14 Mo4 Mn1 35.27(11) . . ?
O14 Mo4 Mo5 86.70(11) . . ?
O15 Mo4 Mn1 121.31(19) . . ?
O15 Mo4 Mo5 135.13(17) . . ?
O15 Mo4 O9 102.6(2) . . ?
O15 Mo4 O10 156.6(2) . . ?
O15 Mo4 O14 86.4(2) . . ?
O15 Mo4 O17 101.5(2) . . ?
O16 Mo4 Mn1 133.4(2) . . ?
O16 Mo4 Mo5 93.57(18) . . ?
O16 Mo4 O9 92.1(2) . . ?
O16 Mo4 O10 98.6(2) . . ?
O16 Mo4 O14 163.5(2) . . ?
O16 Mo4 O15 104.7(3) . . ?
O16 Mo4 O17 101.7(2) . . ?
O17 Mo4 Mn1 77.27(13) . . ?
O17 Mo4 Mo5 33.90(14) . . ?
O17 Mo4 O9 148.10(18) . . ?
O17 Mo4 O10 75.53(17) . . ?
O17 Mo4 O14 87.74(18) . . ?
Mn1 Mo5 Mo4 60.30(2) . . ?
Mn1 Mo5 Mo6 58.87(2) . . ?
Mo4 Mo5 Mo6 119.10(2) . . ?
O10 Mo5 Mn1 35.82(11) . . ?
O10 Mo5 Mo4 43.52(12) . . ?
O10 Mo5 Mo6 82.97(11) . . ?
O10 Mo5 O21 70.96(16) . . ?
O17 Mo5 Mn1 77.50(13) . . ?
O17 Mo5 Mo4 33.16(13) . . ?
O17 Mo5 Mo6 129.03(14) . . ?
O17 Mo5 O10 74.69(17) . . ?
O17 Mo5 O20 152.22(19) . . ?
O17 Mo5 O21 84.76(18) . . ?
O18 Mo5 Mn1 129.69(18) . . ?
O18 Mo5 Mo4 90.09(17) . . ?
O18 Mo5 Mo6 127.44(18) . . ?
O18 Mo5 O10 94.4(2) . . ?
O18 Mo5 O17 99.9(2) . . ?
O18 Mo5 O19 106.7(2) . . ?
O18 Mo5 O20 95.4(2) . . ?
O18 Mo5 O21 163.1(2) . . ?
O19 Mo5 Mn1 123.35(16) . . ?
O19 Mo5 Mo4 133.31(17) . . ?
O19 Mo5 Mo6 84.82(15) . . ?
O19 Mo5 O10 158.9(2) . . ?
O19 Mo5 O17 100.3(2) . . ?
O19 Mo5 O20 97.4(2) . . ?
O19 Mo5 O21 88.30(19) . . ?
O20 Mo5 Mn1 74.89(13) . . ?
O20 Mo5 Mo4 124.67(13) . . ?
O20 Mo5 Mo6 32.13(13) . . ?
O20 Mo5 O10 81.15(17) . . ?
O20 Mo5 O21 74.43(17) . . ?
O21 Mo5 Mn1 35.14(11) . . ?
O21 Mo5 Mo4 84.95(11) . . ?
O21 Mo5 Mo6 44.46(11) . . ?
Mn1 Mo6 Mo5 60.01(2) . . ?
O4 Mo6 Mn1 36.47(11) . . ?
O4 Mo6 Mo5 89.21(11) . . ?
O4 Mo6 O21 71.99(16) . . ?
O20 Mo6 Mn1 77.27(14) . . ?
O20 Mo6 Mo5 34.57(14) . . ?
O20 Mo6 O4 89.29(18) . . ?
O20 Mo6 O21 76.40(18) . . ?
O20 Mo6 O24 148.62(19) . . ?
O21 Mo6 Mn1 35.89(11) . . ?
O21 Mo6 Mo5 44.10(11) . . ?
O22 Mo6 Mn1 126.68(16) . . ?
O22 Mo6 Mo5 138.49(17) . . ?
O22 Mo6 O4 90.51(19) . . ?
O22 Mo6 O20 103.9(2) . . ?
O22 Mo6 O21 162.50(19) . . ?
O22 Mo6 O23 105.5(2) . . ?
O22 Mo6 O24 102.7(2) . . ?
O23 Mo6 Mn1 127.07(15) . . ?
O23 Mo6 Mo5 87.82(15) . . ?
O23 Mo6 O4 158.7(2) . . ?
O23 Mo6 O20 100.0(2) . . ?
O23 Mo6 O21 91.48(19) . . ?
O23 Mo6 O24 88.6(2) . . ?
O24 Mo6 Mn1 73.60(12) . . ?
O24 Mo6 Mo5 117.03(12) . . ?
O24 Mo6 O4 74.09(17) . . ?
O24 Mo6 O21 73.22(16) . . ?
Mn1 Mo7 Mo9 59.85(2) . . ?
O21 Mo7 Mn1 35.50(11) . . ?
O21 Mo7 Mo9 87.29(11) . . ?
O24 Mo7 Mn1 73.72(12) . . ?
O24 Mo7 Mo9 118.16(12) . . ?
O24 Mo7 O21 74.72(17) . . ?
O24 Mo7 O28 74.47(17) . . ?
O25 Mo7 Mn1 78.66(14) . . ?
O25 Mo7 Mo9 34.81(14) . . ?
O25 Mo7 O21 88.97(19) . . ?
O25 Mo7 O24 150.36(19) . . ?
O25 Mo7 O28 76.96(18) . . ?
O26 Mo7 Mn1 120.77(16) . . ?
O26 Mo7 Mo9 138.19(15) . . ?
O26 Mo7 O21 85.38(19) . . ?
O26 Mo7 O24 99.3(2) . . ?
O26 Mo7 O25 103.9(2) . . ?
O26 Mo7 O28 157.0(2) . . ?
O27 Mo7 Mn1 133.74(16) . . ?
O27 Mo7 Mo9 93.26(17) . . ?
O27 Mo7 O21 164.0(2) . . ?
O27 Mo7 O24 91.0(2) . . ?
O27 Mo7 O25 100.6(2) . . ?
O27 Mo7 O26 104.5(2) . . ?
O27 Mo7 O28 97.9(2) . . ?
O28 Mo7 Mn1 36.30(12) . . ?
O28 Mo7 Mo9 43.83(12) . . ?
O28 Mo7 O21 71.61(16) . . ?
Mo1 Mo8 Mn1 59.98(2) . . ?
O3 Mo8 Mn1 76.68(15) . . ?
O3 Mo8 Mo1 34.39(15) . . ?
O3 Mo8 O4 76.11(19) . . ?
O3 Mo8 O24 147.20(19) . . ?
O3 Mo8 O28 88.09(18) . . ?
O4 Mo8 Mn1 35.53(11) . . ?
O4 Mo8 Mo1 44.25(11) . . ?
O4 Mo8 O28 70.71(16) . . ?
O24 Mo8 Mn1 72.19(12) . . ?
O24 Mo8 Mo1 116.70(13) . . ?
O24 Mo8 O4 72.63(17) . . ?
O24 Mo8 O28 72.52(16) . . ?
O28 Mo8 Mn1 35.53(12) . . ?
O28 Mo8 Mo1 88.22(12) . . ?
O29 Mo8 Mn1 123.87(17) . . ?
O29 Mo8 Mo1 138.31(18) . . ?
O29 Mo8 O3 104.0(2) . . ?
O29 Mo8 O4 159.3(2) . . ?
O29 Mo8 O24 101.8(2) . . ?
O29 Mo8 O28 88.6(2) . . ?
O29 Mo8 O30 104.5(2) . . ?
O30 Mo8 Mn1 130.86(18) . . ?
O30 Mo8 Mo1 90.52(17) . . ?
O30 Mo8 O3 101.3(2) . . ?
O30 Mo8 O4 95.6(2) . . ?
O30 Mo8 O24 91.5(2) . . ?
O30 Mo8 O28 161.3(2) . . ?
Mn1 Mo9 Mo7 59.15(2) . . ?
O13 Mo9 Mn1 76.73(14) . . ?
O13 Mo9 Mo7 127.17(14) . . ?
O13 Mo9 O14 74.34(18) . . ?
O13 Mo9 O25 153.3(2) . . ?
O13 Mo9 O28 84.77(18) . . ?
O14 Mo9 Mn1 35.46(11) . . ?
O14 Mo9 Mo7 83.90(11) . . ?
O14 Mo9 O28 71.59(16) . . ?
O25 Mo9 Mn1 76.61(14) . . ?
O25 Mo9 Mo7 32.43(13) . . ?
O25 Mo9 O14 84.22(18) . . ?
O25 Mo9 O28 73.37(17) . . ?
O28 Mo9 Mn1 36.13(12) . . ?
O28 Mo9 Mo7 42.49(11) . . ?
O31 Mo9 Mn1 127.24(19) . . ?
O31 Mo9 Mo7 90.06(18) . . ?
O31 Mo9 O13 95.4(2) . . ?
O31 Mo9 O14 160.9(2) . . ?
O31 Mo9 O25 100.3(2) . . ?
O31 Mo9 O28 91.8(2) . . ?
O32 Mo9 Mn1 127.31(19) . . ?
O32 Mo9 Mo7 129.41(18) . . ?
O32 Mo9 O13 99.5(2) . . ?
O32 Mo9 O14 92.3(2) . . ?
O32 Mo9 O25 97.0(2) . . ?
O32 Mo9 O28 161.7(2) . . ?
O32 Mo9 O31 105.4(3) . . ?
Mo8 O3 Mo1 113.1(2) . . ?
Mn1 O4 Mo1 101.27(18) . . ?
Mn1 O4 Mo6 101.49(19) . . ?
Mn1 O4 Mo8 101.22(19) . . ?
Mo1 O4 Mo8 91.28(16) . . ?
Mo6 O4 Mo1 153.0(2) . . ?
Mo6 O4 Mo8 98.31(17) . . ?
Mn1 O5 Mo1 100.92(19) . . ?
Mn1 O5 Mo2 101.6(2) . . ?
Mn1 O5 Mo3 100.4(2) . . ?
Mo2 O5 Mo1 91.55(17) . . ?
Mo2 O5 Mo3 97.64(17) . . ?
Mo3 O5 Mo1 154.6(2) . . ?
Mo2 O6 Mo1 112.9(2) . . ?
Mo3 O9 Mo2 107.8(2) . . ?
Mo4 O9 Mo2 109.3(2) . . ?
Mo4 O9 Mo3 109.5(2) . . ?
Mn1 O10 Mo2 99.43(19) . . ?
Mn1 O10 Mo4 102.5(2) . . ?
Mn1 O10 Mo5 101.14(18) . . ?
Mo4 O10 Mo2 97.17(16) . . ?
Mo4 O10 Mo5 92.83(17) . . ?
Mo5 O10 Mo2 154.6(2) . . ?
Mo3 O13 Mo9 113.5(2) . . ?
Mn1 O14 Mo3 100.8(2) . . ?
Mn1 O14 Mo4 99.8(2) . . ?
Mn1 O14 Mo9 101.09(19) . . ?
Mo3 O14 Mo4 95.62(17) . . ?
Mo3 O14 Mo9 92.89(17) . . ?
Mo9 O14 Mo4 155.5(2) . . ?
Mo4 O17 Mo5 112.9(2) . . ?
Mo5 O19 Nd1 143.1(2) . . ?
Mo6 O20 Mo5 113.3(2) . . ?
Mn1 O21 Mo5 101.20(19) . . ?
Mn1 O21 Mo6 99.06(18) . . ?
Mn1 O21 Mo7 100.93(19) . . ?
Mo5 O21 Mo6 91.45(16) . . ?
Mo7 O21 Mo5 154.6(2) . . ?
Mo7 O21 Mo6 97.30(16) . . ?
Mo6 O23 Nd1 141.6(2) . . ?
Mo7 O24 Mo6 108.81(19) . . ?
Mo7 O24 Mo8 108.9(2) . . ?
Mo8 O24 Mo6 107.5(2) . . ?
Mo7 O25 Mo9 112.8(2) . . ?
Mo7 O26 Nd1 147.8(3) . . ?
Mn1 O28 Mo7 101.13(19) . . ?
Mn1 O28 Mo8 100.73(19) . . ?
Mn1 O28 Mo9 100.18(18) . . ?
Mo7 O28 Mo8 97.00(17) . . ?
Mo7 O28 Mo9 93.68(17) . . ?
Mo9 O28 Mo8 154.2(2) . . ?
C6 O33 H33A 109.5 . . ?
C6 O34 Nd1 131.5(5) . . ?
C12 O35 Nd1 166.7(5) . 2_656 ?
C12 O36 Nd1 110.7(4) . . ?
C2 N1 C3 121.1(8) . . ?
C8 N2 C9 121.9(6) . . ?
C2 C1 H1A 120.3 . . ?
C2 C1 C5 119.4(8) . . ?
C5 C1 H1A 120.3 . . ?
N1 C2 C1 121.2(9) . . ?
N1 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
N1 C3 H3A 119.8 . . ?
N1 C3 C4 120.4(9) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4A 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4A 120.3 . . ?
C1 C5 C6 119.5(7) . . ?
C4 C5 C1 118.4(8) . . ?
C4 C5 C6 122.1(8) . . ?
O33 C6 O34 125.9(7) . . ?
O33 C6 C5 115.0(7) . . ?
O34 C6 C5 119.2(7) . . ?
C8 C7 H7A 119.8 . . ?
C11 C7 H7A 119.8 . . ?
C11 C7 C8 120.3(7) . . ?
N2 C8 C7 119.4(7) . . ?
N2 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
N2 C9 H9A 120.3 . . ?
N2 C9 C10 119.4(7) . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 C11 120.1(7) . . ?
C11 C10 H10A 120.0 . . ?
C7 C11 C10 118.8(6) . . ?
C7 C11 C12 121.4(6) . . ?
C10 C11 C12 119.7(6) . . ?
O35 C12 O36 123.2(6) . . ?
O35 C12 C11 120.6(6) . . ?
O36 C12 C11 116.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O33 H33A N2 0.82 1.89 2.628(8) 149.2 2_756

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

data_13
_database_code_depnum_ccdc_archive 'CCDC 1515509'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_13                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_13                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_13                  
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.81 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.89 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 N2 O10 Y, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Mn Mo9 N5 O49 Y'
_chemical_formula_weight         2053.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.9813(11)
_cell_length_b                   22.8264(14)
_cell_length_c                   24.1927(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10482.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
Thanks to the large structure of 13 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement.  
;
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7080
_reflns_number_total             9194
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.959
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9194
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.0065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0964
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43313(5) 0.26294(4) 0.37798(4) 0.0164(2) Uani 1 d . . .
Y1 Y 0.28213(3) 0.29117(3) 0.63217(2) 0.02125(15) Uani 1 d . . .
Mo1 Mo 0.51546(3) 0.14612(2) 0.34512(2) 0.02325(14) Uani 1 d . . .
Mo2 Mo 0.34015(3) 0.15119(2) 0.34596(2) 0.02141(14) Uani 1 d . . .
Mo3 Mo 0.42887(3) 0.15930(3) 0.46512(2) 0.02386(14) Uani 1 d . . .
Mo4 Mo 0.26512(3) 0.26996(3) 0.38619(2) 0.02207(14) Uani 1 d . . .
Mo5 Mo 0.36123(3) 0.37855(3) 0.42526(2) 0.02506(15) Uani 1 d . . .
Mo6 Mo 0.41652(3) 0.37076(2) 0.29351(2) 0.02261(14) Uani 1 d . . .
Mo7 Mo 0.53424(3) 0.37350(2) 0.39509(2) 0.02122(14) Uani 1 d . . .
Mo8 Mo 0.50425(3) 0.25441(3) 0.25906(2) 0.02152(14) Uani 1 d . . .
Mo9 Mo 0.53198(3) 0.26850(3) 0.48449(2) 0.02156(14) Uani 1 d . . .
O1W O 0.2388(3) 0.2675(3) 0.5425(2) 0.0549(16) Uani 1 d . . .
O2W O 0.3750(3) 0.3097(2) 0.56794(19) 0.0390(12) Uani 1 d . . .
O3W O 0.2530(3) 0.3836(2) 0.5923(2) 0.0487(15) Uani 1 d . . .
O4W O 0.2990(2) 0.24427(19) 0.71975(17) 0.0263(10) Uani 1 d . . .
O5W O 0.3681(2) 0.3537(2) 0.67556(18) 0.0317(11) Uani 1 d . . .
O6W O 0.1734(2) 0.2444(2) 0.64372(18) 0.0292(11) Uani 1 d . . .
O7W O 0.3079(3) -0.0161(3) 0.2380(3) 0.0675(18) Uani 1 d . . .
O8W O 0.5553(3) 0.5185(2) 0.2847(2) 0.0588(17) Uani 1 d . . .
O9W O 0.6973(5) 0.3676(5) 0.4995(4) 0.143(4) Uiso 1 d . . .
O10W O 0.7318(6) 0.4606(5) 0.4285(4) 0.152(4) Uiso 1 d . . .
O11W O 0.3221(3) -0.0336(3) 0.3495(3) 0.080(2) Uani 1 d . . .
O12W O 0.1996(3) 0.3595(3) 0.2332(2) 0.0557(16) Uani 1 d . . .
O13W O 0.4339(4) -0.0089(8) 0.4792(7) 0.120(6) Uiso 0.50 d . . D
O14W O 0.2953(5) 0.0150(5) 0.4647(5) 0.062(3) Uiso 0.50 d . . D
N3 N 0.4845(4) 0.5420(3) 0.4447(2) 0.056(2) Uani 1 d . . .
N4 N 0.1643(4) 0.3935(3) 0.4998(4) 0.073(3) Uani 1 d . . .
N5 N 0.6207(4) 0.5314(4) 0.3926(3) 0.075(2) Uiso 1 d . . .
O1 O 0.5005(3) 0.0962(2) 0.2942(2) 0.0399(13) Uani 1 d . . .
O2 O 0.5792(3) 0.1157(2) 0.3845(2) 0.0407(13) Uani 1 d . . .
O3 O 0.4320(2) 0.20874(17) 0.31851(16) 0.0184(9) Uani 1 d . . .
O4 O 0.5642(2) 0.20477(19) 0.30521(17) 0.0241(10) Uani 1 d . . .
O5 O 0.4989(2) 0.21281(17) 0.41213(16) 0.0183(9) Uani 1 d . . .
O6 O 0.4262(2) 0.12077(19) 0.38753(17) 0.0250(10) Uani 1 d . . .
O7 O 0.3455(2) 0.1158(2) 0.28438(18) 0.0325(11) Uani 1 d . . .
O8 O 0.2830(2) 0.1115(2) 0.38465(19) 0.0334(12) Uani 1 d . . .
O9 O 0.2817(2) 0.21587(18) 0.32564(16) 0.0224(10) Uani 1 d . . .
O10 O 0.3618(2) 0.21714(18) 0.41087(16) 0.0187(9) Uani 1 d . . .
O11 O 0.3533(3) 0.1331(2) 0.4943(2) 0.0397(13) Uani 1 d . . .
O12 O 0.4923(3) 0.1119(2) 0.4869(2) 0.0401(13) Uani 1 d . . .
O13 O 0.4498(2) 0.22511(19) 0.51020(16) 0.0253(10) Uani 1 d . . .
O14 O 0.2105(2) 0.3170(2) 0.35254(19) 0.0356(12) Uani 1 d . . .
O15 O 0.2112(2) 0.2278(2) 0.42607(19) 0.0358(12) Uani 1 d . . .
O16 O 0.3603(2) 0.31547(18) 0.35607(16) 0.0186(9) Uani 1 d . . .
O17 O 0.2983(2) 0.32000(19) 0.44824(17) 0.0265(10) Uani 1 d . . .
O18 O 0.3041(3) 0.4282(2) 0.3986(2) 0.0399(13) Uani 1 d . . .
O19 O 0.3868(3) 0.4082(2) 0.4869(2) 0.0418(13) Uani 1 d . . .
O20 O 0.4380(2) 0.40593(18) 0.37084(16) 0.0228(10) Uani 1 d . . .
O21 O 0.4529(2) 0.31728(18) 0.43565(15) 0.0191(9) Uani 1 d . . .
O22 O 0.4762(3) 0.4170(2) 0.26430(19) 0.0382(12) Uani 1 d . . .
O23 O 0.3368(2) 0.4003(2) 0.27745(19) 0.0355(12) Uani 1 d . . .
O24 O 0.4219(2) 0.30568(18) 0.24626(16) 0.0228(10) Uani 1 d . . .
O25 O 0.4942(2) 0.31015(18) 0.33380(16) 0.0197(9) Uani 1 d . . .
O26 O 0.5387(3) 0.4243(2) 0.44748(19) 0.0358(12) Uani 1 d . . .
O27 O 0.5906(2) 0.3996(2) 0.34667(18) 0.0321(11) Uani 1 d . . .
O28 O 0.5872(2) 0.31189(19) 0.42802(17) 0.0247(10) Uani 1 d . . .
O29 O 0.4855(2) 0.2074(2) 0.20653(18) 0.0332(12) Uani 1 d . . .
O30 O 0.5701(2) 0.2973(2) 0.23444(18) 0.0344(12) Uani 1 d . . .
O31 O 0.5983(2) 0.2204(2) 0.49951(19) 0.0353(12) Uani 1 d . . .
O32 O 0.5347(2) 0.3200(2) 0.53603(18) 0.0353(12) Uani 1 d . . .
O33 O 0.3452(3) 0.2083(2) 0.61893(19) 0.0435(14) Uani 1 d . . .
O34 O 0.2918(4) 0.1240(3) 0.6318(3) 0.077(2) Uani 1 d . . .
H34A H 0.2880 0.1018 0.6053 0.116 Uiso 1 calc . . R
O35 O 0.2195(2) 0.34128(19) 0.69921(18) 0.0287(11) Uani 1 d . . .
O36 O 0.2171(3) 0.4382(2) 0.6868(2) 0.0456(14) Uani 1 d . . .
H36A H 0.2294 0.4298 0.6554 0.068 Uiso 1 calc . . R
N1 N 0.5446(5) 0.0733(5) 0.6324(3) 0.070(3) Uani 1 d . . .
N2 N 0.0932(3) 0.4101(3) 0.8633(3) 0.0447(17) Uani 1 d . . .
C1 C 0.4889(8) 0.0403(5) 0.6354(4) 0.083(4) Uani 1 d . . .
H1A H 0.4940 0.0000 0.6390 0.100 Uiso 1 calc . . R
C2 C 0.4220(5) 0.0646(4) 0.6331(4) 0.064(3) Uani 1 d . . .
H2A H 0.3820 0.0411 0.6356 0.077 Uiso 1 calc . . R
C3 C 0.5398(5) 0.1300(5) 0.6279(3) 0.059(3) Uani 1 d . . .
H3A H 0.5807 0.1524 0.6271 0.071 Uiso 1 calc . . R
C4 C 0.4762(4) 0.1571(4) 0.6242(3) 0.043(2) Uani 1 d . . .
H4A H 0.4737 0.1975 0.6199 0.051 Uiso 1 calc . . R
C5 C 0.4162(5) 0.1248(3) 0.6269(3) 0.0388(19) Uani 1 d . . .
C6 C 0.3448(4) 0.1544(4) 0.6260(3) 0.0400(19) Uani 1 d . . .
C7 C 0.1098(5) 0.4582(4) 0.8353(3) 0.052(2) Uani 1 d . . .
H7A H 0.0975 0.4948 0.8491 0.063 Uiso 1 calc . . R
C8 C 0.1452(4) 0.4537(3) 0.7861(3) 0.043(2) Uani 1 d . . .
H8A H 0.1566 0.4870 0.7659 0.051 Uiso 1 calc . . R
C9 C 0.1102(4) 0.3564(3) 0.8459(3) 0.0369(18) Uani 1 d . . .
H9A H 0.0982 0.3237 0.8668 0.044 Uiso 1 calc . . R
C10 C 0.1454(3) 0.3500(3) 0.7967(3) 0.0270(15) Uani 1 d . . .
H10A H 0.1568 0.3128 0.7838 0.032 Uiso 1 calc . . R
C11 C 0.1636(3) 0.3986(3) 0.7669(3) 0.0273(16) Uani 1 d . . .
C12 C 0.2039(3) 0.3932(3) 0.7127(3) 0.0283(16) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1913(11) . ?
Mn1 Mo2 3.1971(10) . ?
Mn1 Mo3 3.1696(10) . ?
Mn1 Mo5 3.1837(11) . ?
Mn1 Mo8 3.1839(10) . ?
Mn1 Mo9 3.1900(10) . ?
Mn1 O3 1.898(4) . ?
Mn1 O5 1.884(4) . ?
Mn1 O10 1.887(4) . ?
Mn1 O16 1.905(4) . ?
Mn1 O21 1.904(4) . ?
Mn1 O25 1.910(4) . ?
Y1 O1W 2.383(5) . ?
Y1 O2W 2.387(4) . ?
Y1 O3W 2.385(5) . ?
Y1 O4W 2.395(4) . ?
Y1 O5W 2.409(5) . ?
Y1 O6W 2.341(4) . ?
Y1 O33 2.261(5) . ?
Y1 O35 2.314(4) . ?
Mo1 O1 1.702(5) . ?
Mo1 O2 1.690(5) . ?
Mo1 O3 2.229(4) . ?
Mo1 O4 1.893(4) . ?
Mo1 O5 2.246(4) . ?
Mo1 O6 2.064(4) . ?
Mo2 Mo4 3.2134(8) . ?
Mo2 O3 2.282(4) . ?
Mo2 O6 2.039(4) . ?
Mo2 O7 1.698(4) . ?
Mo2 O8 1.696(4) . ?
Mo2 O9 1.911(4) . ?
Mo2 O10 2.214(4) . ?
Mo3 Mo9 3.2035(8) . ?
Mo3 O5 2.214(4) . ?
Mo3 O6 2.074(4) . ?
Mo3 O10 2.255(4) . ?
Mo3 O11 1.707(5) . ?
Mo3 O12 1.702(5) . ?
Mo3 O13 1.899(4) . ?
Mo4 Mo5 3.2196(8) . ?
Mo4 O9 1.941(4) . ?
Mo4 O10 2.275(4) . ?
Mo4 O14 1.700(4) . ?
Mo4 O15 1.704(4) . ?
Mo4 O16 2.208(4) . ?
Mo4 O17 1.989(4) . ?
Mo5 O16 2.208(4) . ?
Mo5 O17 1.877(4) . ?
Mo5 O18 1.697(5) . ?
Mo5 O19 1.707(5) . ?
Mo5 O20 2.061(4) . ?
Mo5 O21 2.246(4) . ?
Mo6 O16 2.241(4) . ?
Mo6 O20 2.076(4) . ?
Mo6 O22 1.702(5) . ?
Mo6 O23 1.701(5) . ?
Mo6 O24 1.877(4) . ?
Mo6 O25 2.244(4) . ?
Mo7 O20 2.056(4) . ?
Mo7 O21 2.235(4) . ?
Mo7 O25 2.206(4) . ?
Mo7 O26 1.720(4) . ?
Mo7 O27 1.694(4) . ?
Mo7 O28 1.903(4) . ?
Mo8 O3 2.244(4) . ?
Mo8 O4 1.956(4) . ?
Mo8 O24 1.977(4) . ?
Mo8 O25 2.219(4) . ?
Mo8 O29 1.702(4) . ?
Mo8 O30 1.695(4) . ?
Mo9 O5 2.253(4) . ?
Mo9 O13 1.949(4) . ?
Mo9 O21 2.211(4) . ?
Mo9 O28 1.986(4) . ?
Mo9 O31 1.710(4) . ?
Mo9 O32 1.715(4) . ?
O33 C6 1.243(9) . ?
O34 H34A 0.8200 . ?
O34 C6 1.229(10) . ?
O35 C12 1.264(7) . ?
O36 H36A 0.8200 . ?
O36 C12 1.230(8) . ?
N1 C1 1.299(14) . ?
N1 C3 1.302(12) . ?
N2 C7 1.329(10) . ?
N2 C9 1.335(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.388(14) . ?
C2 H2A 0.9300 . ?
C2 C5 1.386(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.360(11) . ?
C4 H4A 0.9300 . ?
C4 C5 1.358(11) . ?
C5 C6 1.515(11) . ?
C7 H7A 0.9300 . ?
C7 C8 1.371(10) . ?
C8 H8A 0.9300 . ?
C8 C11 1.385(9) . ?
C9 H9A 0.9300 . ?
C9 C10 1.372(9) . ?
C10 H10A 0.9300 . ?
C10 C11 1.367(9) . ?
C11 C12 1.523(9) . ?

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
Mo1 Mn1 Mo2 62.83(2) . . ?
Mo3 Mn1 Mo1 63.55(2) . . ?
Mo3 Mn1 Mo2 63.36(2) . . ?
Mo3 Mn1 Mo5 111.64(3) . . ?
Mo3 Mn1 Mo8 124.49(3) . . ?
Mo3 Mn1 Mo9 60.49(2) . . ?
Mo5 Mn1 Mo1 172.77(3) . . ?
Mo5 Mn1 Mo2 120.78(3) . . ?
Mo5 Mn1 Mo8 123.85(3) . . ?
Mo5 Mn1 Mo9 85.92(3) . . ?
Mo8 Mn1 Mo1 61.07(2) . . ?
Mo8 Mn1 Mo2 88.07(3) . . ?
Mo8 Mn1 Mo9 118.88(3) . . ?
Mo9 Mn1 Mo1 86.93(3) . . ?
Mo9 Mn1 Mo2 123.51(3) . . ?
O3 Mn1 Mo1 43.28(12) . . ?
O3 Mn1 Mo2 44.75(12) . . ?
O3 Mn1 Mo3 91.00(12) . . ?
O3 Mn1 Mo5 143.89(12) . . ?
O3 Mn1 Mo8 43.94(12) . . ?
O3 Mn1 Mo9 130.17(12) . . ?
O3 Mn1 O16 101.02(17) . . ?
O3 Mn1 O21 169.26(17) . . ?
O3 Mn1 O25 87.16(17) . . ?
O5 Mn1 Mo1 43.73(12) . . ?
O5 Mn1 Mo2 89.28(12) . . ?
O5 Mn1 Mo3 43.28(12) . . ?
O5 Mn1 Mo5 129.04(12) . . ?
O5 Mn1 Mo8 94.49(12) . . ?
O5 Mn1 Mo9 43.97(12) . . ?
O5 Mn1 O3 86.80(17) . . ?
O5 Mn1 O10 87.36(17) . . ?
O5 Mn1 O16 170.04(17) . . ?
O5 Mn1 O21 86.79(17) . . ?
O5 Mn1 O25 100.74(18) . . ?
O10 Mn1 Mo1 89.63(13) . . ?
O10 Mn1 Mo2 42.60(12) . . ?
O10 Mn1 Mo3 44.58(12) . . ?
O10 Mn1 Mo5 90.00(13) . . ?
O10 Mn1 Mo8 130.66(13) . . ?
O10 Mn1 Mo9 95.94(12) . . ?
O10 Mn1 O3 87.16(17) . . ?
O10 Mn1 O16 86.87(17) . . ?
O10 Mn1 O21 101.14(17) . . ?
O10 Mn1 O25 169.83(17) . . ?
O16 Mn1 Mo1 144.28(12) . . ?
O16 Mn1 Mo2 91.96(12) . . ?
O16 Mn1 Mo3 129.52(12) . . ?
O16 Mn1 Mo5 42.88(12) . . ?
O16 Mn1 Mo8 95.43(12) . . ?
O16 Mn1 Mo9 128.79(12) . . ?
O16 Mn1 O25 85.94(17) . . ?
O21 Mn1 Mo1 129.08(12) . . ?
O21 Mn1 Mo2 143.70(12) . . ?
O21 Mn1 Mo3 90.22(12) . . ?
O21 Mn1 Mo5 44.04(12) . . ?
O21 Mn1 Mo8 128.21(12) . . ?
O21 Mn1 Mo9 42.81(12) . . ?
O21 Mn1 O16 86.37(17) . . ?
O21 Mn1 O25 85.58(17) . . ?
O25 Mn1 Mo1 92.01(12) . . ?
O25 Mn1 Mo2 130.52(12) . . ?
O25 Mn1 Mo3 143.99(13) . . ?
O25 Mn1 Mo5 89.62(12) . . ?
O25 Mn1 Mo8 43.24(12) . . ?
O25 Mn1 Mo9 94.17(12) . . ?
O1W Y1 O2W 72.68(17) . . ?
O1W Y1 O3W 75.7(2) . . ?
O1W Y1 O4W 138.59(19) . . ?
O1W Y1 O5W 139.93(17) . . ?
O2W Y1 O4W 123.81(16) . . ?
O2W Y1 O5W 71.26(16) . . ?
O3W Y1 O2W 75.58(18) . . ?
O3W Y1 O4W 141.67(17) . . ?
O3W Y1 O5W 79.00(18) . . ?
O4W Y1 O5W 77.82(15) . . ?
O6W Y1 O1W 72.58(17) . . ?
O6W Y1 O2W 144.03(16) . . ?
O6W Y1 O3W 104.35(18) . . ?
O6W Y1 O4W 78.93(15) . . ?
O6W Y1 O5W 144.67(15) . . ?
O33 Y1 O1W 82.2(2) . . ?
O33 Y1 O2W 70.41(18) . . ?
O33 Y1 O3W 143.62(18) . . ?
O33 Y1 O4W 71.39(16) . . ?
O33 Y1 O5W 101.45(18) . . ?
O33 Y1 O6W 95.86(18) . . ?
O33 Y1 O35 141.71(17) . . ?
O35 Y1 O1W 124.98(18) . . ?
O35 Y1 O2W 138.45(16) . . ?
O35 Y1 O3W 74.19(17) . . ?
O35 Y1 O4W 70.69(15) . . ?
O35 Y1 O5W 75.50(15) . . ?
O35 Y1 O6W 71.87(15) . . ?
O1 Mo1 Mn1 131.14(17) . . ?
O1 Mo1 O3 95.8(2) . . ?
O1 Mo1 O4 100.7(2) . . ?
O1 Mo1 O5 162.33(19) . . ?
O1 Mo1 O6 92.0(2) . . ?
O2 Mo1 Mn1 123.66(17) . . ?
O2 Mo1 O1 104.6(2) . . ?
O2 Mo1 O3 159.4(2) . . ?
O2 Mo1 O4 103.2(2) . . ?
O2 Mo1 O5 88.4(2) . . ?
O2 Mo1 O6 101.1(2) . . ?
O3 Mo1 Mn1 35.71(10) . . ?
O3 Mo1 O5 70.99(14) . . ?
O4 Mo1 Mn1 77.03(12) . . ?
O4 Mo1 O3 75.33(16) . . ?
O4 Mo1 O5 87.55(16) . . ?
O4 Mo1 O6 148.61(17) . . ?
O5 Mo1 Mn1 35.44(10) . . ?
O6 Mo1 Mn1 73.04(12) . . ?
O6 Mo1 O3 74.91(15) . . ?
O6 Mo1 O5 73.51(16) . . ?
Mn1 Mo2 Mo4 59.88(2) . . ?
O3 Mo2 Mn1 35.84(10) . . ?
O3 Mo2 Mo4 86.62(10) . . ?
O6 Mo2 Mn1 73.16(12) . . ?
O6 Mo2 Mo4 119.52(12) . . ?
O6 Mo2 O3 74.21(16) . . ?
O6 Mo2 O10 74.53(16) . . ?
O7 Mo2 Mn1 123.97(16) . . ?
O7 Mo2 Mo4 133.93(16) . . ?
O7 Mo2 O3 88.41(19) . . ?
O7 Mo2 O6 102.9(2) . . ?
O7 Mo2 O9 100.2(2) . . ?
O7 Mo2 O10 159.19(19) . . ?
O8 Mo2 Mn1 130.26(16) . . ?
O8 Mo2 Mo4 90.04(17) . . ?
O8 Mo2 O3 163.22(19) . . ?
O8 Mo2 O6 93.3(2) . . ?
O8 Mo2 O7 105.6(2) . . ?
O8 Mo2 O9 100.6(2) . . ?
O8 Mo2 O10 95.22(19) . . ?
O9 Mo2 Mn1 76.51(12) . . ?
O9 Mo2 Mo4 33.78(12) . . ?
O9 Mo2 O3 85.65(16) . . ?
O9 Mo2 O6 148.73(17) . . ?
O9 Mo2 O10 76.41(16) . . ?
O10 Mo2 Mn1 35.23(10) . . ?
O10 Mo2 Mo4 45.06(10) . . ?
O10 Mo2 O3 70.93(14) . . ?
Mn1 Mo3 Mo9 60.07(2) . . ?
O5 Mo3 Mn1 35.69(10) . . ?
O5 Mo3 Mo9 44.66(10) . . ?
O5 Mo3 O10 71.28(14) . . ?
O6 Mo3 Mn1 73.45(12) . . ?
O6 Mo3 Mo9 118.53(12) . . ?
O6 Mo3 O5 74.02(16) . . ?
O6 Mo3 O10 73.00(15) . . ?
O10 Mo3 Mn1 35.96(10) . . ?
O10 Mo3 Mo9 88.54(10) . . ?
O11 Mo3 Mn1 123.91(17) . . ?
O11 Mo3 Mo9 136.48(18) . . ?
O11 Mo3 O5 159.6(2) . . ?
O11 Mo3 O6 101.9(2) . . ?
O11 Mo3 O10 88.35(19) . . ?
O11 Mo3 O13 102.4(2) . . ?
O12 Mo3 Mn1 131.50(17) . . ?
O12 Mo3 Mo9 91.00(18) . . ?
O12 Mo3 O5 96.1(2) . . ?
O12 Mo3 O6 91.6(2) . . ?
O12 Mo3 O10 162.11(19) . . ?
O12 Mo3 O11 104.1(2) . . ?
O12 Mo3 O13 100.2(2) . . ?
O13 Mo3 Mn1 77.66(12) . . ?
O13 Mo3 Mo9 34.14(12) . . ?
O13 Mo3 O5 76.73(16) . . ?
O13 Mo3 O6 149.42(17) . . ?
O13 Mo3 O10 89.40(16) . . ?
Mn1 Mo4 Mo2 59.81(2) . . ?
Mn1 Mo4 Mo5 59.47(2) . . ?
Mo2 Mo4 Mo5 119.17(2) . . ?
O9 Mo4 Mn1 76.11(12) . . ?
O9 Mo4 Mo2 33.19(12) . . ?
O9 Mo4 Mo5 128.28(12) . . ?
O9 Mo4 O10 74.37(15) . . ?
O9 Mo4 O16 85.28(16) . . ?
O9 Mo4 O17 152.07(17) . . ?
O10 Mo4 Mn1 35.50(10) . . ?
O10 Mo4 Mo2 43.53(10) . . ?
O10 Mo4 Mo5 82.76(10) . . ?
O14 Mo4 Mn1 127.55(17) . . ?
O14 Mo4 Mo2 131.17(16) . . ?
O14 Mo4 Mo5 89.97(17) . . ?
O14 Mo4 O9 98.0(2) . . ?
O14 Mo4 O10 162.18(19) . . ?
O14 Mo4 O15 105.2(2) . . ?
O14 Mo4 O16 92.49(19) . . ?
O14 Mo4 O17 101.0(2) . . ?
O15 Mo4 Mn1 127.28(16) . . ?
O15 Mo4 Mo2 87.80(17) . . ?
O15 Mo4 Mo5 127.49(16) . . ?
O15 Mo4 O9 99.5(2) . . ?
O15 Mo4 O10 92.11(19) . . ?
O15 Mo4 O16 160.73(19) . . ?
O15 Mo4 O17 95.0(2) . . ?
O16 Mo4 Mn1 35.64(10) . . ?
O16 Mo4 Mo2 86.23(11) . . ?
O16 Mo4 Mo5 43.19(10) . . ?
O16 Mo4 O10 71.09(14) . . ?
O17 Mo4 Mn1 76.10(12) . . ?
O17 Mo4 Mo2 124.94(13) . . ?
O17 Mo4 Mo5 32.51(12) . . ?
O17 Mo4 O10 81.41(16) . . ?
O17 Mo4 O16 73.72(16) . . ?
Mn1 Mo5 Mo4 59.95(2) . . ?
O16 Mo5 Mn1 35.94(10) . . ?
O16 Mo5 Mo4 43.19(10) . . ?
O16 Mo5 O21 71.63(14) . . ?
O17 Mo5 Mn1 77.81(13) . . ?
O17 Mo5 Mo4 34.72(12) . . ?
O17 Mo5 O16 75.83(16) . . ?
O17 Mo5 O20 148.78(17) . . ?
O17 Mo5 O21 90.92(17) . . ?
O18 Mo5 Mn1 133.76(17) . . ?
O18 Mo5 Mo4 92.33(17) . . ?
O18 Mo5 O16 98.21(19) . . ?
O18 Mo5 O17 100.5(2) . . ?
O18 Mo5 O19 104.4(2) . . ?
O18 Mo5 O20 90.4(2) . . ?
O18 Mo5 O21 162.5(2) . . ?
O19 Mo5 Mn1 121.33(17) . . ?
O19 Mo5 Mo4 136.27(18) . . ?
O19 Mo5 O16 157.3(2) . . ?
O19 Mo5 O17 101.8(2) . . ?
O19 Mo5 O20 103.7(2) . . ?
O19 Mo5 O21 85.89(19) . . ?
O20 Mo5 Mn1 73.66(12) . . ?
O20 Mo5 Mo4 116.52(11) . . ?
O20 Mo5 O16 73.68(15) . . ?
O20 Mo5 O21 73.30(15) . . ?
O21 Mo5 Mn1 36.11(10) . . ?
O21 Mo5 Mo4 89.56(10) . . ?
O16 Mo6 Mn1 35.52(10) . . ?
O16 Mo6 O25 70.86(14) . . ?
O20 Mo6 Mn1 72.78(12) . . ?
O20 Mo6 O16 72.71(15) . . ?
O20 Mo6 O25 73.61(15) . . ?
O22 Mo6 Mn1 132.35(16) . . ?
O22 Mo6 O16 161.19(18) . . ?
O22 Mo6 O20 90.2(2) . . ?
O22 Mo6 O24 101.6(2) . . ?
O22 Mo6 O25 97.21(19) . . ?
O23 Mo6 Mn1 122.39(16) . . ?
O23 Mo6 O16 87.36(19) . . ?
O23 Mo6 O20 103.2(2) . . ?
O23 Mo6 O22 104.6(2) . . ?
O23 Mo6 O24 102.9(2) . . ?
O23 Mo6 O25 158.05(19) . . ?
O24 Mo6 Mn1 77.04(12) . . ?
O24 Mo6 O16 89.52(16) . . ?
O24 Mo6 O20 147.54(17) . . ?
O24 Mo6 O25 74.97(16) . . ?
O25 Mo6 Mn1 35.66(10) . . ?
O20 Mo7 Mn1 73.38(12) . . ?
O20 Mo7 O21 73.63(15) . . ?
O20 Mo7 O25 74.81(16) . . ?
O21 Mo7 Mn1 35.80(10) . . ?
O25 Mo7 Mn1 35.79(10) . . ?
O25 Mo7 O21 71.38(14) . . ?
O26 Mo7 Mn1 131.05(16) . . ?
O26 Mo7 O20 90.63(19) . . ?
O26 Mo7 O21 95.57(19) . . ?
O26 Mo7 O25 162.54(19) . . ?
O26 Mo7 O28 99.4(2) . . ?
O27 Mo7 Mn1 124.54(16) . . ?
O27 Mo7 O20 103.7(2) . . ?
O27 Mo7 O21 160.33(18) . . ?
O27 Mo7 O25 89.04(19) . . ?
O27 Mo7 O26 104.0(2) . . ?
O27 Mo7 O28 102.5(2) . . ?
O28 Mo7 Mn1 77.76(13) . . ?
O28 Mo7 O20 148.70(17) . . ?
O28 Mo7 O21 75.93(16) . . ?
O28 Mo7 O25 88.80(17) . . ?
O3 Mo8 Mn1 35.92(10) . . ?
O4 Mo8 Mn1 76.49(12) . . ?
O4 Mo8 O3 73.80(15) . . ?
O4 Mo8 O24 153.18(17) . . ?
O4 Mo8 O25 85.25(16) . . ?
O24 Mo8 Mn1 76.71(12) . . ?
O24 Mo8 O3 83.81(16) . . ?
O24 Mo8 O25 73.74(16) . . ?
O25 Mo8 Mn1 36.12(10) . . ?
O25 Mo8 O3 72.04(14) . . ?
O29 Mo8 Mn1 128.66(16) . . ?
O29 Mo8 O3 93.29(18) . . ?
O29 Mo8 O4 100.5(2) . . ?
O29 Mo8 O24 95.24(19) . . ?
O29 Mo8 O25 162.25(18) . . ?
O30 Mo8 Mn1 126.50(16) . . ?
O30 Mo8 O3 160.70(18) . . ?
O30 Mo8 O4 96.1(2) . . ?
O30 Mo8 O24 100.7(2) . . ?
O30 Mo8 O25 91.08(19) . . ?
O30 Mo8 O29 104.8(2) . . ?
Mn1 Mo9 Mo3 59.44(2) . . ?
O5 Mo9 Mn1 35.50(10) . . ?
O5 Mo9 Mo3 43.69(10) . . ?
O13 Mo9 Mn1 76.53(12) . . ?
O13 Mo9 Mo3 33.14(12) . . ?
O13 Mo9 O5 74.82(16) . . ?
O13 Mo9 O21 83.29(16) . . ?
O13 Mo9 O28 153.50(17) . . ?
O21 Mo9 Mn1 35.82(10) . . ?
O21 Mo9 Mo3 84.19(10) . . ?
O21 Mo9 O5 71.32(14) . . ?
O28 Mo9 Mn1 76.97(12) . . ?
O28 Mo9 Mo3 127.57(12) . . ?
O28 Mo9 O5 83.92(16) . . ?
O28 Mo9 O21 74.91(15) . . ?
O31 Mo9 Mn1 125.40(16) . . ?
O31 Mo9 Mo3 88.93(16) . . ?
O31 Mo9 O5 90.46(19) . . ?
O31 Mo9 O13 101.2(2) . . ?
O31 Mo9 O21 159.55(19) . . ?
O31 Mo9 O28 94.5(2) . . ?
O31 Mo9 O32 105.3(2) . . ?
O32 Mo9 Mn1 129.22(16) . . ?
O32 Mo9 Mo3 131.19(16) . . ?
O32 Mo9 O5 163.83(19) . . ?
O32 Mo9 O13 98.1(2) . . ?
O32 Mo9 O21 93.64(19) . . ?
O32 Mo9 O28 98.2(2) . . ?
Mn1 O3 Mo1 101.01(17) . . ?
Mn1 O3 Mo2 99.40(17) . . ?
Mn1 O3 Mo8 100.14(17) . . ?
Mo1 O3 Mo2 95.15(15) . . ?
Mo1 O3 Mo8 92.78(15) . . ?
Mo8 O3 Mo2 157.07(19) . . ?
Mo1 O4 Mo8 114.6(2) . . ?
Mn1 O5 Mo1 100.83(16) . . ?
Mn1 O5 Mo3 101.03(17) . . ?
Mn1 O5 Mo9 100.53(17) . . ?
Mo1 O5 Mo9 154.73(19) . . ?
Mo3 O5 Mo1 97.36(15) . . ?
Mo3 O5 Mo9 91.65(14) . . ?
Mo1 O6 Mo3 108.10(19) . . ?
Mo2 O6 Mo1 108.47(19) . . ?
Mo2 O6 Mo3 108.77(19) . . ?
Mo2 O9 Mo4 113.0(2) . . ?
Mn1 O10 Mo2 102.16(17) . . ?
Mn1 O10 Mo3 99.47(17) . . ?
Mn1 O10 Mo4 100.05(17) . . ?
Mo2 O10 Mo3 96.86(16) . . ?
Mo2 O10 Mo4 91.41(14) . . ?
Mo3 O10 Mo4 156.67(19) . . ?
Mo3 O13 Mo9 112.7(2) . . ?
Mn1 O16 Mo4 101.88(18) . . ?
Mn1 O16 Mo5 101.18(17) . . ?
Mn1 O16 Mo6 101.37(17) . . ?
Mo4 O16 Mo5 93.61(15) . . ?
Mo4 O16 Mo6 151.33(19) . . ?
Mo5 O16 Mo6 98.10(16) . . ?
Mo5 O17 Mo4 112.8(2) . . ?
Mo5 O20 Mo6 108.62(18) . . ?
Mo7 O20 Mo5 109.68(18) . . ?
Mo7 O20 Mo6 107.01(19) . . ?
Mn1 O21 Mo5 99.85(16) . . ?
Mn1 O21 Mo7 100.86(16) . . ?
Mn1 O21 Mo9 101.37(18) . . ?
Mo7 O21 Mo5 97.38(16) . . ?
Mo9 O21 Mo5 154.05(19) . . ?
Mo9 O21 Mo7 93.12(14) . . ?
Mo6 O24 Mo8 114.6(2) . . ?
Mn1 O25 Mo6 101.09(17) . . ?
Mn1 O25 Mo7 101.70(17) . . ?
Mn1 O25 Mo8 100.64(17) . . ?
Mo7 O25 Mo6 96.56(16) . . ?
Mo7 O25 Mo8 153.3(2) . . ?
Mo8 O25 Mo6 93.22(15) . . ?
Mo7 O28 Mo9 112.20(19) . . ?
C6 O33 Y1 143.7(5) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Y1 139.9(4) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 121.5(9) . . ?
C7 N2 C9 122.7(7) . . ?
N1 C1 H1A 119.6 . . ?
N1 C1 C2 120.8(10) . . ?
C2 C1 H1A 119.6 . . ?
C1 C2 H2A 120.9 . . ?
C5 C2 C1 118.1(10) . . ?
C5 C2 H2A 120.9 . . ?
N1 C3 H3A 119.3 . . ?
N1 C3 C4 121.4(10) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4A 120.2 . . ?
C2 C5 C6 120.9(8) . . ?
C4 C5 C2 118.6(8) . . ?
C4 C5 C6 120.5(7) . . ?
O33 C6 C5 116.0(8) . . ?
O34 C6 O33 125.4(8) . . ?
O34 C6 C5 118.6(8) . . ?
N2 C7 H7A 120.1 . . ?
N2 C7 C8 119.8(7) . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 H8A 120.6 . . ?
C7 C8 C11 118.8(7) . . ?
C11 C8 H8A 120.6 . . ?
N2 C9 H9A 120.4 . . ?
N2 C9 C10 119.3(7) . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.6(7) . . ?
C11 C10 H10A 120.2 . . ?
C8 C11 C12 119.2(6) . . ?
C10 C11 C8 119.7(7) . . ?
C10 C11 C12 121.0(6) . . ?
O35 C12 C11 114.6(6) . . ?
O36 C12 O35 127.2(6) . . ?
O36 C12 C11 118.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.96 2.676(13) 145.6 4_456
O36 H36A O3W 0.82 1.91 2.694(7) 160.1 .

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1515497'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_1                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      64.51 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact O1 .. O6W .. 2.68 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.61-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 La2 Mn2 Mo18 N4 O76, 12(O), 8(N)'
_chemical_formula_sum            'C24 H82 La2 Mn2 Mo18 N12 O88'
_chemical_formula_weight         4061.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3698(6)
_cell_length_b                   12.6471(8)
_cell_length_c                   19.0794(11)
_cell_angle_alpha                73.3200(10)
_cell_angle_beta                 81.7980(10)
_cell_angle_gamma                88.7750(10)
_cell_volume                     2371.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.202
_cell_measurement_theta_min      2.393
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Thanks to the large structure of 1 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O6W-O8W and N6 
are refined isostropicallly. 636 parameters and
 1 restraint is used in the refinement. 
 
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                6473
_reflns_number_total             8246
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.619
_refine_diff_density_min         -3.249
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+8.5988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1340
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-O6W_$2
 2.8 with sigma of 0.01
3. Others
 Fixed Uiso: O6W(0.0945) O7W(0.09508)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O33(H33A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.27529(12) 0.56507(10) 0.26206(7) 0.0137(3) Uani 1 d . . .
La1 La 0.51603(6) 0.16865(5) 0.41452(3) 0.03113(17) Uani 1 d . . .
Mo1 Mo -0.00770(8) 0.65170(7) 0.31266(5) 0.0251(2) Uani 1 d . . .
Mo2 Mo 0.25078(8) 0.79616(6) 0.29727(4) 0.0204(2) Uani 1 d . . .
Mo3 Mo 0.30107(8) 0.77907(7) 0.12418(4) 0.0210(2) Uani 1 d . . .
Mo4 Mo 0.53808(8) 0.71070(6) 0.23054(4) 0.01976(19) Uani 1 d . . .
Mo5 Mo 0.48208(8) 0.50454(6) 0.37489(4) 0.01715(19) Uani 1 d . . .
Mo6 Mo 0.21012(8) 0.36836(6) 0.40753(4) 0.01673(19) Uani 1 d . . .
Mo7 Mo 0.31583(8) 0.32546(6) 0.24352(4) 0.01644(18) Uani 1 d . . .
Mo8 Mo 0.01787(8) 0.41922(7) 0.27624(4) 0.01964(19) Uani 1 d . . .
Mo9 Mo 0.34643(8) 0.53753(7) 0.10063(4) 0.02007(19) Uani 1 d . . .
O1W O 0.4748(9) 0.1921(8) 0.5425(5) 0.066(3) Uani 1 d . . D
O2W O 0.6989(8) 0.2570(7) 0.3107(4) 0.044(2) Uani 1 d . . .
O3W O 0.2170(9) 0.6203(7) 0.5060(5) 0.050(2) Uani 1 d . . .
O4W O 0.6798(8) 0.4359(7) 0.1894(5) 0.047(2) Uani 1 d . . .
O5W O 0.6974(8) 0.7323(8) -0.0027(5) 0.057(2) Uani 1 d . . .
O6W O 0.7604(10) 0.7707(10) -0.6102(7) 0.094 Uiso 1 d . . D
O7W O 0.8826(13) 0.8680(11) 0.1167(7) 0.095 Uiso 1 d . . .
O8W O 0.8752(16) 0.4600(14) 0.0674(9) 0.135(6) Uiso 1 d . . .
O1 O -0.0783(8) 0.7676(6) 0.2672(5) 0.045(2) Uani 1 d . . .
O2 O -0.1161(7) 0.5894(6) 0.3878(4) 0.0383(18) Uani 1 d . . .
O3 O -0.0402(7) 0.5641(6) 0.2468(4) 0.0281(16) Uani 1 d . . .
O4 O 0.1290(6) 0.5092(5) 0.3343(3) 0.0189(13) Uani 1 d . . .
O5 O 0.1821(6) 0.6962(5) 0.2318(3) 0.0186(13) Uani 1 d . . .
O6 O 0.1117(6) 0.7139(5) 0.3625(4) 0.0251(15) Uani 1 d . . .
O7 O 0.1768(7) 0.9154(5) 0.2570(4) 0.0290(16) Uani 1 d . . .
O8 O 0.3389(7) 0.8306(6) 0.3570(4) 0.0328(17) Uani 1 d . . .
O9 O 0.3892(6) 0.8164(5) 0.2043(3) 0.0214(14) Uani 1 d . . .
O10 O 0.3660(6) 0.6393(5) 0.3137(3) 0.0164(13) Uani 1 d . . .
O11 O 0.1835(7) 0.8747(6) 0.1100(4) 0.0341(18) Uani 1 d . . .
O12 O 0.4311(7) 0.8368(6) 0.0587(4) 0.0326(17) Uani 1 d . . .
O13 O 0.2414(6) 0.6712(5) 0.0843(3) 0.0256(15) Uani 1 d . . .
O14 O 0.3996(6) 0.6260(5) 0.1780(3) 0.0212(14) Uani 1 d . . .
O15 O 0.6396(7) 0.7368(6) 0.1479(4) 0.0312(16) Uani 1 d . . .
O16 O 0.5992(7) 0.7883(6) 0.2775(4) 0.0347(17) Uani 1 d . . .
O17 O 0.5899(6) 0.5671(5) 0.2809(4) 0.0228(14) Uani 1 d . . .
O18 O 0.5330(7) 0.5823(5) 0.4252(4) 0.0293(16) Uani 1 d . . .
O19 O 0.5527(6) 0.3774(5) 0.4025(4) 0.0278(16) Uani 1 d . . .
O20 O 0.3094(6) 0.4630(5) 0.4377(3) 0.0217(14) Uani 1 d . . .
O21 O 0.3611(6) 0.4378(5) 0.3081(3) 0.0159(13) Uani 1 d . . .
O22 O 0.0699(6) 0.3502(6) 0.4674(3) 0.0269(15) Uani 1 d . . .
O23 O 0.2936(6) 0.2470(5) 0.4356(3) 0.0240(15) Uani 1 d . . .
O24 O 0.1568(6) 0.3149(5) 0.3222(3) 0.0173(13) Uani 1 d . . .
O25 O 0.4308(6) 0.4105(5) 0.1622(4) 0.0246(15) Uani 1 d . . .
O26 O 0.4175(6) 0.2321(5) 0.2950(4) 0.0255(15) Uani 1 d . . .
O27 O 0.2380(7) 0.2503(6) 0.2008(4) 0.0297(16) Uani 1 d . . .
O28 O 0.2128(6) 0.4792(5) 0.2072(3) 0.0163(13) Uani 1 d . . .
O29 O -0.0155(7) 0.3637(6) 0.2096(4) 0.0343(18) Uani 1 d . . .
O30 O -0.0963(7) 0.3591(6) 0.3503(4) 0.0316(16) Uani 1 d . . .
O31 O 0.2554(7) 0.4710(6) 0.0584(4) 0.0345(17) Uani 1 d . . .
O32 O 0.4810(7) 0.5888(6) 0.0389(4) 0.0328(17) Uani 1 d . . .
O33 O 0.7867(8) 0.0262(8) 0.2743(5) 0.057(2) Uani 1 d . . .
H33A H 0.8155 0.0040 0.3137 0.085 Uiso 1 calc . . R
O34 O 0.6006(9) 0.0305(6) 0.3499(4) 0.046(2) Uani 1 d . . .
O35 O 0.6345(8) -0.0010(6) 0.5280(5) 0.046(2) Uani 1 d . . .
O36 O 0.7279(8) 0.1602(7) 0.4632(5) 0.049(2) Uani 1 d . . .
N1 N 0.4709(10) 0.1642(9) 0.1022(5) 0.044(2) Uani 1 d . . .
N2 N 1.0479(8) 0.0097(7) 0.6299(5) 0.030(2) Uani 1 d . . .
N3 N 1.0559(12) 0.2655(14) 0.0901(7) 0.082(4) Uani 1 d . . .
N4 N 0.6700(13) 0.9624(10) 0.0436(8) 0.085(5) Uani 1 d . . .
N5 N 0.9713(13) 0.6717(12) 0.0904(8) 0.086(5) Uani 1 d . . .
N6 N 0.9885(16) 1.0321(14) 0.1623(9) 0.100(5) Uiso 1 d . . .
C1 C 0.4791(12) 0.0475(9) 0.2197(7) 0.042(3) Uani 1 d . . .
H1A H 0.4380 -0.0051 0.2612 0.050 Uiso 1 calc . . R
C2 C 0.4173(12) 0.0852(10) 0.1598(6) 0.039(3) Uani 1 d . . .
H2A H 0.3365 0.0552 0.1592 0.047 Uiso 1 calc . . R
C3 C 0.5927(16) 0.2073(13) 0.0989(7) 0.065(4) Uani 1 d . . .
H3A H 0.6289 0.2623 0.0573 0.078 Uiso 1 calc . . R
C4 C 0.6600(12) 0.1688(12) 0.1570(7) 0.053(3) Uani 1 d . . .
H4A H 0.7431 0.1963 0.1556 0.064 Uiso 1 calc . . R
C5 C 0.6000(11) 0.0854(9) 0.2200(6) 0.037(3) Uani 1 d . . .
C6 C 0.6685(13) 0.0453(9) 0.2863(7) 0.043(3) Uani 1 d . . .
C7 C 0.8427(10) -0.0462(8) 0.6133(6) 0.027(2) Uani 1 d . . .
H7A H 0.7728 -0.0964 0.6284 0.032 Uiso 1 calc . . R
C8 C 0.9486(11) -0.0622(9) 0.6517(6) 0.035(3) Uani 1 d . . .
H8A H 0.9502 -0.1233 0.6927 0.042 Uiso 1 calc . . R
C9 C 1.0503(10) 0.0988(9) 0.5707(7) 0.040(3) Uani 1 d . . .
H9A H 1.1212 0.1479 0.5567 0.048 Uiso 1 calc . . R
C10 C 0.9470(10) 0.1168(8) 0.5309(6) 0.028(2) Uani 1 d . . .
H10A H 0.9481 0.1775 0.4894 0.034 Uiso 1 calc . . R
C11 C 0.8414(8) 0.0434(7) 0.5534(5) 0.019(2) Uani 1 d . . .
C12 C 0.7257(11) 0.0678(9) 0.5122(6) 0.035(3) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo2 3.1787(15) . ?
Mn1 Mo3 3.1718(14) . ?
Mn1 Mo5 3.1811(14) . ?
Mn1 Mo6 3.1500(14) . ?
Mn1 Mo7 3.1629(15) . ?
Mn1 Mo9 3.1794(15) . ?
Mn1 O4 1.895(6) . ?
Mn1 O5 1.886(6) . ?
Mn1 O10 1.889(6) . ?
Mn1 O14 1.889(6) . ?
Mn1 O21 1.872(6) . ?
Mn1 O28 1.890(6) . ?
La1 O1W 2.519(9) . ?
La1 O2W 2.553(8) . ?
La1 O19 2.615(7) . ?
La1 O23 2.516(7) . ?
La1 O26 2.542(6) . ?
La1 O34 2.490(8) . ?
La1 O35 2.963(8) . ?
La1 O35 2.540(8) 2_656 ?
La1 O36 2.493(7) . ?
La1 C12 3.082(10) . ?
Mo1 Mo2 3.2071(12) . ?
Mo1 Mo8 3.2070(12) . ?
Mo1 O1 1.686(7) . ?
Mo1 O2 1.693(7) . ?
Mo1 O3 1.963(7) . ?
Mo1 O4 2.249(6) . ?
Mo1 O5 2.292(6) . ?
Mo1 O6 1.965(7) . ?
Mo2 O5 2.206(6) . ?
Mo2 O6 1.876(7) . ?
Mo2 O7 1.705(6) . ?
Mo2 O8 1.709(7) . ?
Mo2 O9 2.073(6) . ?
Mo2 O10 2.260(6) . ?
Mo3 O5 2.222(6) . ?
Mo3 O9 2.056(6) . ?
Mo3 O11 1.693(6) . ?
Mo3 O12 1.717(7) . ?
Mo3 O13 1.894(7) . ?
Mo3 O14 2.219(6) . ?
Mo4 Mo5 3.1948(11) . ?
Mo4 O9 2.042(6) . ?
Mo4 O10 2.226(6) . ?
Mo4 O14 2.303(6) . ?
Mo4 O15 1.716(7) . ?
Mo4 O16 1.692(7) . ?
Mo4 O17 1.901(6) . ?
Mo5 O10 2.211(6) . ?
Mo5 O17 1.935(6) . ?
Mo5 O18 1.695(6) . ?
Mo5 O19 1.724(6) . ?
Mo5 O20 1.996(7) . ?
Mo5 O21 2.242(6) . ?
Mo6 O4 2.163(6) . ?
Mo6 O20 1.855(6) . ?
Mo6 O21 2.253(6) . ?
Mo6 O22 1.691(6) . ?
Mo6 O23 1.731(6) . ?
Mo6 O24 2.078(6) . ?
Mo7 Mo9 3.2122(11) . ?
Mo7 O21 2.227(6) . ?
Mo7 O24 2.044(6) . ?
Mo7 O25 1.885(6) . ?
Mo7 O26 1.746(6) . ?
Mo7 O27 1.697(6) . ?
Mo7 O28 2.180(6) . ?
Mo8 O3 1.870(7) . ?
Mo8 O4 2.234(6) . ?
Mo8 O24 2.049(6) . ?
Mo8 O28 2.264(6) . ?
Mo8 O29 1.696(7) . ?
Mo8 O30 1.709(7) . ?
Mo9 O13 1.964(6) . ?
Mo9 O14 2.223(6) . ?
Mo9 O25 1.969(6) . ?
Mo9 O28 2.231(6) . ?
Mo9 O31 1.700(7) . ?
Mo9 O32 1.698(7) . ?
O33 H33A 0.8200 . ?
O33 C6 1.247(15) . ?
O34 C6 1.279(14) . ?
O35 La1 2.540(8) 2_656 ?
O35 C12 1.243(13) . ?
O36 C12 1.267(13) . ?
N1 C2 1.317(15) . ?
N1 C3 1.372(19) . ?
N2 C8 1.327(13) . ?
N2 C9 1.346(14) . ?
C1 H1A 0.9300 . ?
C1 C2 1.352(16) . ?
C1 C5 1.354(16) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C4 1.359(18) . ?
C4 H4A 0.9300 . ?
C4 C5 1.426(17) . ?
C5 C6 1.494(16) . ?
C7 H7A 0.9300 . ?
C7 C8 1.385(14) . ?
C7 C11 1.361(13) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.377(15) . ?
C10 H10A 0.9300 . ?
C10 C11 1.388(13) . ?
C11 C12 1.507(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mn1 Mo5 86.67(4) . . ?
Mo2 Mn1 Mo9 124.30(4) . . ?
Mo3 Mn1 Mo2 63.41(3) . . ?
Mo3 Mn1 Mo5 123.13(5) . . ?
Mo3 Mn1 Mo9 61.10(3) . . ?
Mo6 Mn1 Mo2 110.95(4) . . ?
Mo6 Mn1 Mo3 171.25(5) . . ?
Mo6 Mn1 Mo5 61.24(3) . . ?
Mo6 Mn1 Mo7 64.22(3) . . ?
Mo6 Mn1 Mo9 124.72(4) . . ?
Mo7 Mn1 Mo2 173.36(5) . . ?
Mo7 Mn1 Mo3 121.96(4) . . ?
Mo7 Mn1 Mo5 86.92(4) . . ?
Mo7 Mn1 Mo9 60.86(3) . . ?
Mo9 Mn1 Mo5 120.05(4) . . ?
O4 Mn1 Mo2 90.20(19) . . ?
O4 Mn1 Mo3 129.33(19) . . ?
O4 Mn1 Mo5 95.12(18) . . ?
O4 Mn1 Mo6 42.25(18) . . ?
O4 Mn1 Mo7 88.65(19) . . ?
O4 Mn1 Mo9 129.32(19) . . ?
O5 Mn1 Mo2 42.81(19) . . ?
O5 Mn1 Mo3 43.48(18) . . ?
O5 Mn1 Mo5 129.47(19) . . ?
O5 Mn1 Mo6 127.78(19) . . ?
O5 Mn1 Mo7 143.60(19) . . ?
O5 Mn1 Mo9 95.02(18) . . ?
O5 Mn1 O4 87.3(3) . . ?
O5 Mn1 O10 86.9(3) . . ?
O5 Mn1 O14 86.6(3) . . ?
O5 Mn1 O28 101.2(3) . . ?
O10 Mn1 Mo2 44.51(18) . . ?
O10 Mn1 Mo3 89.98(18) . . ?
O10 Mn1 Mo5 42.94(17) . . ?
O10 Mn1 Mo6 89.80(18) . . ?
O10 Mn1 Mo7 129.39(18) . . ?
O10 Mn1 Mo9 130.46(19) . . ?
O10 Mn1 O4 100.2(3) . . ?
O10 Mn1 O14 87.6(3) . . ?
O10 Mn1 O28 170.0(3) . . ?
O14 Mn1 Mo2 90.88(19) . . ?
O14 Mn1 Mo3 43.41(19) . . ?
O14 Mn1 Mo5 95.04(19) . . ?
O14 Mn1 Mo6 145.30(19) . . ?
O14 Mn1 Mo7 91.40(19) . . ?
O14 Mn1 Mo9 43.36(19) . . ?
O14 Mn1 O4 169.8(3) . . ?
O14 Mn1 O28 87.0(3) . . ?
O21 Mn1 Mo2 129.62(18) . . ?
O21 Mn1 Mo3 143.78(19) . . ?
O21 Mn1 Mo5 43.79(18) . . ?
O21 Mn1 Mo6 44.92(18) . . ?
O21 Mn1 Mo7 43.78(18) . . ?
O21 Mn1 Mo9 94.68(18) . . ?
O21 Mn1 O4 86.7(3) . . ?
O21 Mn1 O5 170.3(3) . . ?
O21 Mn1 O10 86.7(3) . . ?
O21 Mn1 O14 100.4(3) . . ?
O21 Mn1 O28 86.0(3) . . ?
O28 Mn1 Mo2 143.98(18) . . ?
O28 Mn1 Mo3 91.84(18) . . ?
O28 Mn1 Mo5 129.34(18) . . ?
O28 Mn1 Mo6 89.89(18) . . ?
O28 Mn1 Mo7 42.43(17) . . ?
O28 Mn1 Mo9 43.60(18) . . ?
O28 Mn1 O4 86.2(3) . . ?
O1W La1 O2W 127.5(3) . . ?
O1W La1 O19 72.2(3) . . ?
O1W La1 O26 137.9(2) . . ?
O1W La1 O35 83.5(3) . 2_656 ?
O1W La1 O35 65.2(3) . . ?
O1W La1 C12 65.8(3) . . ?
O2W La1 O19 68.0(2) . . ?
O2W La1 O35 107.4(3) . . ?
O2W La1 C12 88.4(3) . . ?
O19 La1 O35 119.2(2) . . ?
O19 La1 C12 99.5(2) . . ?
O23 La1 O1W 70.3(2) . . ?
O23 La1 O2W 125.8(2) . . ?
O23 La1 O19 73.6(2) . . ?
O23 La1 O26 68.9(2) . . ?
O23 La1 O35 124.6(2) . . ?
O23 La1 O35 75.2(2) . 2_656 ?
O23 La1 C12 135.4(3) . . ?
O26 La1 O2W 72.4(2) . . ?
O26 La1 O19 87.1(2) . . ?
O26 La1 O35 152.1(2) . . ?
O26 La1 C12 155.7(3) . . ?
O34 La1 O1W 140.3(3) . . ?
O34 La1 O2W 70.5(3) . . ?
O34 La1 O19 138.5(2) . . ?
O34 La1 O23 132.6(2) . . ?
O34 La1 O26 78.0(2) . . ?
O34 La1 O35 75.9(2) . . ?
O34 La1 O35 75.2(3) . 2_656 ?
O34 La1 O36 88.3(3) . . ?
O34 La1 C12 81.8(3) . . ?
O35 La1 O2W 145.3(3) 2_656 . ?
O35 La1 O19 145.4(3) 2_656 . ?
O35 La1 O26 95.3(2) 2_656 . ?
O35 La1 O35 68.7(3) 2_656 . ?
O35 La1 C12 92.3(3) 2_656 . ?
O35 La1 C12 23.6(3) . . ?
O36 La1 O1W 71.2(3) . . ?
O36 La1 O2W 69.3(3) . . ?
O36 La1 O19 79.8(2) . . ?
O36 La1 O23 138.2(3) . . ?
O36 La1 O26 141.7(3) . . ?
O36 La1 O35 47.0(2) . . ?
O36 La1 O35 115.7(2) . 2_656 ?
O36 La1 C12 23.4(3) . . ?
Mo2 Mo1 Mn1 59.22(3) . . ?
Mo8 Mo1 Mn1 59.92(3) . . ?
Mo8 Mo1 Mo2 119.14(3) . . ?
O1 Mo1 Mn1 126.1(3) . . ?
O1 Mo1 Mo2 88.5(3) . . ?
O1 Mo1 Mo8 128.5(3) . . ?
O1 Mo1 O2 106.5(4) . . ?
O1 Mo1 O3 96.3(4) . . ?
O1 Mo1 O4 159.9(3) . . ?
O1 Mo1 O5 91.5(3) . . ?
O1 Mo1 O6 100.4(4) . . ?
O2 Mo1 Mn1 127.4(3) . . ?
O2 Mo1 Mo2 130.8(3) . . ?
O2 Mo1 Mo8 87.9(3) . . ?
O2 Mo1 O3 99.6(3) . . ?
O2 Mo1 O4 92.6(3) . . ?
O2 Mo1 O5 161.6(3) . . ?
O2 Mo1 O6 98.3(3) . . ?
O3 Mo1 Mn1 75.4(2) . . ?
O3 Mo1 Mo2 125.6(2) . . ?
O3 Mo1 Mo8 32.30(19) . . ?
O3 Mo1 O4 73.9(2) . . ?
O3 Mo1 O5 82.2(3) . . ?
O3 Mo1 O6 150.9(3) . . ?
O4 Mo1 Mn1 35.08(15) . . ?
O4 Mo1 Mo2 83.60(16) . . ?
O4 Mo1 Mo8 44.14(15) . . ?
O4 Mo1 O5 70.2(2) . . ?
O5 Mo1 Mn1 35.08(14) . . ?
O5 Mo1 Mo2 43.44(15) . . ?
O5 Mo1 Mo8 84.10(15) . . ?
O6 Mo1 Mn1 75.53(19) . . ?
O6 Mo1 Mo2 32.52(19) . . ?
O6 Mo1 Mo8 126.69(19) . . ?
O6 Mo1 O4 82.6(2) . . ?
O6 Mo1 O5 73.7(2) . . ?
Mn1 Mo2 Mo1 60.68(3) . . ?
O5 Mo2 Mn1 35.53(15) . . ?
O5 Mo2 Mo1 45.60(16) . . ?
O5 Mo2 O10 71.1(2) . . ?
O6 Mo2 Mn1 77.8(2) . . ?
O6 Mo2 Mo1 34.3(2) . . ?
O6 Mo2 O5 77.5(3) . . ?
O6 Mo2 O9 149.2(3) . . ?
O6 Mo2 O10 88.5(2) . . ?
O7 Mo2 Mn1 132.1(2) . . ?
O7 Mo2 Mo1 92.0(2) . . ?
O7 Mo2 O5 96.9(3) . . ?
O7 Mo2 O6 101.9(3) . . ?
O7 Mo2 O8 104.4(3) . . ?
O7 Mo2 O9 91.6(3) . . ?
O7 Mo2 O10 162.2(3) . . ?
O8 Mo2 Mn1 122.8(2) . . ?
O8 Mo2 Mo1 135.8(3) . . ?
O8 Mo2 O5 158.3(3) . . ?
O8 Mo2 O6 101.6(3) . . ?
O8 Mo2 O9 101.7(3) . . ?
O8 Mo2 O10 87.3(3) . . ?
O9 Mo2 Mn1 72.72(17) . . ?
O9 Mo2 Mo1 118.92(18) . . ?
O9 Mo2 O5 73.4(2) . . ?
O9 Mo2 O10 72.7(2) . . ?
O10 Mo2 Mn1 35.88(15) . . ?
O10 Mo2 Mo1 88.58(15) . . ?
O5 Mo3 Mn1 35.75(15) . . ?
O9 Mo3 Mn1 73.06(17) . . ?
O9 Mo3 O5 73.4(2) . . ?
O9 Mo3 O14 74.6(2) . . ?
O11 Mo3 Mn1 122.9(3) . . ?
O11 Mo3 O5 87.6(3) . . ?
O11 Mo3 O9 102.5(3) . . ?
O11 Mo3 O12 104.6(4) . . ?
O11 Mo3 O13 102.1(3) . . ?
O11 Mo3 O14 158.7(3) . . ?
O12 Mo3 Mn1 131.8(2) . . ?
O12 Mo3 O5 161.7(3) . . ?
O12 Mo3 O9 90.4(3) . . ?
O12 Mo3 O13 101.2(3) . . ?
O12 Mo3 O14 96.5(3) . . ?
O13 Mo3 Mn1 77.92(19) . . ?
O13 Mo3 O5 89.2(3) . . ?
O13 Mo3 O9 149.1(2) . . ?
O13 Mo3 O14 75.7(2) . . ?
O14 Mo3 Mn1 35.82(16) . . ?
O14 Mo3 O5 71.4(2) . . ?
Mo5 Mo4 Mn1 59.58(3) . . ?
O9 Mo4 Mn1 72.35(18) . . ?
O9 Mo4 Mo5 117.68(18) . . ?
O9 Mo4 O10 74.0(2) . . ?
O9 Mo4 O14 73.0(2) . . ?
O10 Mo4 Mn1 35.16(15) . . ?
O10 Mo4 Mo5 43.76(15) . . ?
O10 Mo4 O14 70.5(2) . . ?
O14 Mo4 Mn1 35.53(15) . . ?
O14 Mo4 Mo5 87.01(15) . . ?
O15 Mo4 Mn1 121.7(2) . . ?
O15 Mo4 Mo5 135.2(2) . . ?
O15 Mo4 O9 102.5(3) . . ?
O15 Mo4 O10 156.8(3) . . ?
O15 Mo4 O14 86.5(3) . . ?
O15 Mo4 O17 101.5(3) . . ?
O16 Mo4 Mn1 132.6(3) . . ?
O16 Mo4 Mo5 92.4(2) . . ?
O16 Mo4 O9 92.8(3) . . ?
O16 Mo4 O10 97.8(3) . . ?
O16 Mo4 O14 163.5(3) . . ?
O16 Mo4 O15 105.3(4) . . ?
O16 Mo4 O17 101.4(3) . . ?
O17 Mo4 Mn1 76.79(19) . . ?
O17 Mo4 Mo5 33.93(19) . . ?
O17 Mo4 O9 147.7(3) . . ?
O17 Mo4 O10 75.4(2) . . ?
O17 Mo4 O14 87.3(2) . . ?
Mn1 Mo5 Mo4 60.41(3) . . ?
O10 Mo5 Mn1 35.60(15) . . ?
O10 Mo5 Mo4 44.13(15) . . ?
O10 Mo5 O21 70.9(2) . . ?
O17 Mo5 Mn1 77.11(19) . . ?
O17 Mo5 Mo4 33.26(18) . . ?
O17 Mo5 O10 75.1(2) . . ?
O17 Mo5 O20 152.2(3) . . ?
O17 Mo5 O21 84.2(2) . . ?
O18 Mo5 Mn1 128.2(2) . . ?
O18 Mo5 Mo4 89.1(2) . . ?
O18 Mo5 O10 93.0(3) . . ?
O18 Mo5 O17 100.3(3) . . ?
O18 Mo5 O19 106.8(3) . . ?
O18 Mo5 O20 95.4(3) . . ?
O18 Mo5 O21 161.7(3) . . ?
O19 Mo5 Mn1 124.7(2) . . ?
O19 Mo5 Mo4 133.3(2) . . ?
O19 Mo5 O10 160.1(3) . . ?
O19 Mo5 O17 100.0(3) . . ?
O19 Mo5 O20 97.1(3) . . ?
O19 Mo5 O21 89.6(3) . . ?
O20 Mo5 Mn1 75.17(17) . . ?
O20 Mo5 Mo4 125.47(18) . . ?
O20 Mo5 O10 81.3(2) . . ?
O20 Mo5 O21 74.1(2) . . ?
O21 Mo5 Mn1 35.29(15) . . ?
O21 Mo5 Mo4 85.19(15) . . ?
O4 Mo6 Mn1 36.09(16) . . ?
O4 Mo6 O21 71.6(2) . . ?
O20 Mo6 Mn1 77.60(19) . . ?
O20 Mo6 O4 89.7(2) . . ?
O20 Mo6 O21 76.5(2) . . ?
O20 Mo6 O24 148.9(3) . . ?
O21 Mo6 Mn1 35.92(14) . . ?
O22 Mo6 Mn1 125.8(2) . . ?
O22 Mo6 O4 90.1(3) . . ?
O22 Mo6 O20 103.9(3) . . ?
O22 Mo6 O21 161.7(3) . . ?
O22 Mo6 O23 105.0(3) . . ?
O22 Mo6 O24 102.2(3) . . ?
O23 Mo6 Mn1 128.4(2) . . ?
O23 Mo6 O4 159.1(3) . . ?
O23 Mo6 O20 100.2(3) . . ?
O23 Mo6 O21 92.8(3) . . ?
O23 Mo6 O24 89.0(3) . . ?
O24 Mo6 Mn1 73.47(16) . . ?
O24 Mo6 O4 73.5(2) . . ?
O24 Mo6 O21 73.4(2) . . ?
Mn1 Mo7 Mo9 59.82(3) . . ?
O21 Mo7 Mn1 35.56(15) . . ?
O21 Mo7 Mo9 87.22(15) . . ?
O24 Mo7 Mn1 73.53(17) . . ?
O24 Mo7 Mo9 118.17(16) . . ?
O24 Mo7 O21 74.6(2) . . ?
O24 Mo7 O28 74.4(2) . . ?
O25 Mo7 Mn1 78.5(2) . . ?
O25 Mo7 Mo9 34.38(19) . . ?
O25 Mo7 O21 89.0(3) . . ?
O25 Mo7 O24 150.0(3) . . ?
O25 Mo7 O28 76.5(2) . . ?
O26 Mo7 Mn1 121.3(2) . . ?
O26 Mo7 Mo9 137.6(2) . . ?
O26 Mo7 O21 85.8(3) . . ?
O26 Mo7 O24 100.0(3) . . ?
O26 Mo7 O25 103.7(3) . . ?
O26 Mo7 O28 157.0(3) . . ?
O27 Mo7 Mn1 133.1(2) . . ?
O27 Mo7 Mo9 92.6(2) . . ?
O27 Mo7 O21 163.9(3) . . ?
O27 Mo7 O24 91.5(3) . . ?
O27 Mo7 O25 99.9(3) . . ?
O27 Mo7 O26 104.8(3) . . ?
O27 Mo7 O28 97.7(3) . . ?
O28 Mo7 Mn1 35.81(15) . . ?
O28 Mo7 Mo9 43.89(16) . . ?
O28 Mo7 O21 71.2(2) . . ?
Mo1 Mo8 Mn1 60.33(3) . . ?
O3 Mo8 Mn1 76.8(2) . . ?
O3 Mo8 Mo1 34.1(2) . . ?
O3 Mo8 O4 76.0(3) . . ?
O3 Mo8 O24 147.2(3) . . ?
O3 Mo8 O28 88.4(3) . . ?
O4 Mo8 Mn1 35.25(15) . . ?
O4 Mo8 Mo1 44.51(16) . . ?
O4 Mo8 O28 70.2(2) . . ?
O24 Mo8 Mn1 72.30(16) . . ?
O24 Mo8 Mo1 116.83(17) . . ?
O24 Mo8 O4 72.6(2) . . ?
O24 Mo8 O28 72.5(2) . . ?
O28 Mo8 Mn1 35.30(15) . . ?
O28 Mo8 Mo1 88.50(15) . . ?
O29 Mo8 Mn1 123.6(3) . . ?
O29 Mo8 Mo1 138.5(3) . . ?
O29 Mo8 O3 104.4(3) . . ?
O29 Mo8 O4 158.8(3) . . ?
O29 Mo8 O24 101.6(3) . . ?
O29 Mo8 O28 88.6(3) . . ?
O29 Mo8 O30 103.8(3) . . ?
O30 Mo8 Mn1 131.6(2) . . ?
O30 Mo8 Mo1 91.5(2) . . ?
O30 Mo8 O3 102.1(3) . . ?
O30 Mo8 O4 96.7(3) . . ?
O30 Mo8 O24 90.6(3) . . ?
O30 Mo8 O28 160.9(3) . . ?
Mn1 Mo9 Mo7 59.32(3) . . ?
O13 Mo9 Mn1 76.89(19) . . ?
O13 Mo9 Mo7 127.4(2) . . ?
O13 Mo9 O14 74.2(2) . . ?
O13 Mo9 O25 153.9(3) . . ?
O13 Mo9 O28 84.8(2) . . ?
O14 Mo9 Mn1 35.69(16) . . ?
O14 Mo9 Mo7 84.39(15) . . ?
O14 Mo9 O28 71.4(2) . . ?
O25 Mo9 Mn1 77.04(19) . . ?
O25 Mo9 Mo7 32.72(18) . . ?
O25 Mo9 O14 84.8(2) . . ?
O25 Mo9 O28 73.7(2) . . ?
O28 Mo9 Mn1 35.76(15) . . ?
O28 Mo9 Mo7 42.63(15) . . ?
O31 Mo9 Mn1 126.7(3) . . ?
O31 Mo9 Mo7 89.5(2) . . ?
O31 Mo9 O13 95.3(3) . . ?
O31 Mo9 O14 160.5(3) . . ?
O31 Mo9 O25 99.9(3) . . ?
O31 Mo9 O28 91.6(3) . . ?
O32 Mo9 Mn1 126.8(2) . . ?
O32 Mo9 Mo7 129.4(2) . . ?
O32 Mo9 O13 99.1(3) . . ?
O32 Mo9 O14 91.6(3) . . ?
O32 Mo9 O25 96.7(3) . . ?
O32 Mo9 O28 160.9(3) . . ?
O32 Mo9 O31 106.5(4) . . ?
Mo8 O3 Mo1 113.6(3) . . ?
Mn1 O4 Mo1 101.9(3) . . ?
Mn1 O4 Mo6 101.7(3) . . ?
Mn1 O4 Mo8 101.9(3) . . ?
Mo6 O4 Mo1 151.9(3) . . ?
Mo6 O4 Mo8 98.6(2) . . ?
Mo8 O4 Mo1 91.3(2) . . ?
Mn1 O5 Mo1 100.6(3) . . ?
Mn1 O5 Mo2 101.7(3) . . ?
Mn1 O5 Mo3 100.8(3) . . ?
Mo2 O5 Mo1 91.0(2) . . ?
Mo2 O5 Mo3 97.9(2) . . ?
Mo3 O5 Mo1 154.6(3) . . ?
Mo2 O6 Mo1 113.2(3) . . ?
Mo3 O9 Mo2 107.9(3) . . ?
Mo4 O9 Mo2 109.1(3) . . ?
Mo4 O9 Mo3 109.7(3) . . ?
Mn1 O10 Mo2 99.6(2) . . ?
Mn1 O10 Mo4 102.1(3) . . ?
Mn1 O10 Mo5 101.5(2) . . ?
Mo4 O10 Mo2 96.7(2) . . ?
Mo5 O10 Mo2 154.9(3) . . ?
Mo5 O10 Mo4 92.1(2) . . ?
Mo3 O13 Mo9 113.6(3) . . ?
Mn1 O14 Mo3 100.8(3) . . ?
Mn1 O14 Mo4 99.4(3) . . ?
Mn1 O14 Mo9 100.9(3) . . ?
Mo3 O14 Mo4 95.6(2) . . ?
Mo3 O14 Mo9 93.2(2) . . ?
Mo9 O14 Mo4 155.9(3) . . ?
Mo4 O17 Mo5 112.8(3) . . ?
Mo5 O19 La1 141.9(3) . . ?
Mo6 O20 Mo5 113.7(3) . . ?
Mn1 O21 Mo5 100.9(3) . . ?
Mn1 O21 Mo6 99.2(3) . . ?
Mn1 O21 Mo7 100.7(2) . . ?
Mo5 O21 Mo6 91.7(2) . . ?
Mo7 O21 Mo5 155.1(3) . . ?
Mo7 O21 Mo6 97.0(2) . . ?
Mo6 O23 La1 140.5(3) . . ?
Mo7 O24 Mo6 109.0(3) . . ?
Mo7 O24 Mo8 108.7(3) . . ?
Mo8 O24 Mo6 107.7(3) . . ?
Mo7 O25 Mo9 112.9(3) . . ?
Mo7 O26 La1 146.7(3) . . ?
Mn1 O28 Mo7 101.8(2) . . ?
Mn1 O28 Mo8 100.9(3) . . ?
Mn1 O28 Mo9 100.6(3) . . ?
Mo7 O28 Mo8 96.9(2) . . ?
Mo7 O28 Mo9 93.5(2) . . ?
Mo9 O28 Mo8 153.6(3) . . ?
C6 O33 H33A 109.5 . . ?
C6 O34 La1 129.6(7) . . ?
La1 O35 La1 111.3(3) 2_656 . ?
C12 O35 La1 165.1(7) . 2_656 ?
C12 O35 La1 83.5(6) . . ?
C12 O36 La1 105.4(7) . . ?
C2 N1 C3 121.9(11) . . ?
C8 N2 C9 122.1(9) . . ?
C2 C1 H1A 119.6 . . ?
C2 C1 C5 120.8(12) . . ?
C5 C1 H1A 119.6 . . ?
N1 C2 C1 120.4(12) . . ?
N1 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
N1 C3 H3A 120.3 . . ?
C4 C3 N1 119.5(13) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4A 120.8 . . ?
C3 C4 C5 118.4(13) . . ?
C5 C4 H4A 120.8 . . ?
C1 C5 C4 119.0(11) . . ?
C1 C5 C6 121.2(11) . . ?
C4 C5 C6 119.8(11) . . ?
O33 C6 O34 125.9(12) . . ?
O33 C6 C5 116.5(11) . . ?
O34 C6 C5 117.7(11) . . ?
C8 C7 H7A 120.2 . . ?
C11 C7 H7A 120.2 . . ?
C11 C7 C8 119.5(9) . . ?
N2 C8 C7 120.0(10) . . ?
N2 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
N2 C9 H9A 120.3 . . ?
N2 C9 C10 119.5(10) . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.3(9) . . ?
C11 C10 H10A 120.4 . . ?
C7 C11 C10 119.6(8) . . ?
C7 C11 C12 121.7(9) . . ?
C10 C11 C12 118.7(9) . . ?
O35 C12 La1 72.8(6) . . ?
O35 C12 O36 124.1(9) . . ?
O35 C12 C11 119.5(9) . . ?
O36 C12 La1 51.3(5) . . ?
O36 C12 C11 116.4(9) . . ?
C11 C12 La1 167.5(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O33 H33A N2 0.82 1.87 2.621(11) 151.0 2_756

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1515503'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_7                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.29 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_7                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_7                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.80 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 N2 O10 Tb, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Mn Mo9 N5 O49 Tb'
_chemical_formula_weight         2123.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0677(16)
_cell_length_b                   22.7335(19)
_cell_length_c                   24.228(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10502.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.915
_cell_measurement_theta_min      2.249
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  25.00
_exptl_absorpt_correction_T_min  1.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
Thanks to the large structure of 7 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7865
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.353
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.000023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+36.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0863
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43269(4) 0.26445(4) 0.37788(3) 0.01751(18) Uani 1 d . . .
Tb1 Tb 0.281412(14) 0.288951(13) 0.631935(11) 0.02395(9) Uani 1 d . . .
Mo1 Mo 0.51475(3) 0.14729(2) 0.34472(2) 0.02485(12) Uani 1 d . . .
Mo2 Mo 0.33983(3) 0.15237(2) 0.34575(2) 0.02307(12) Uani 1 d . . .
Mo3 Mo 0.42855(3) 0.15958(2) 0.46461(2) 0.02600(13) Uani 1 d . . .
Mo4 Mo 0.26515(3) 0.27148(2) 0.38665(2) 0.02413(12) Uani 1 d . . .
Mo5 Mo 0.36101(3) 0.38068(2) 0.42532(2) 0.02848(13) Uani 1 d . . .
Mo6 Mo 0.41620(3) 0.37301(2) 0.29382(2) 0.02468(13) Uani 1 d . . .
Mo7 Mo 0.53365(3) 0.37520(2) 0.39546(2) 0.02266(12) Uani 1 d . . .
Mo8 Mo 0.50373(3) 0.25628(2) 0.259007(19) 0.02280(12) Uani 1 d . . .
Mo9 Mo 0.53149(3) 0.26933(2) 0.48444(2) 0.02282(12) Uani 1 d . . .
O1W O 0.2383(3) 0.2652(4) 0.5422(2) 0.077(2) Uani 1 d . . .
O2W O 0.3732(3) 0.3093(2) 0.5664(2) 0.0482(13) Uani 1 d . . .
O3W O 0.2509(3) 0.3836(3) 0.5920(2) 0.0659(17) Uani 1 d . . .
O4W O 0.2987(2) 0.24185(19) 0.72015(16) 0.0285(9) Uani 1 d . . .
O5W O 0.3680(2) 0.3525(2) 0.67545(18) 0.0342(10) Uani 1 d . . .
O6W O 0.1719(2) 0.24097(19) 0.64440(17) 0.0310(10) Uani 1 d . . .
O7W O 0.3095(3) -0.0143(3) 0.2377(3) 0.080(2) Uani 1 d . . .
O8W O 0.5564(3) 0.5205(2) 0.2853(3) 0.0664(17) Uani 1 d . . .
O9W O 0.6897(7) 0.3749(6) 0.5077(5) 0.169(5) Uiso 1 d . . .
O10W O 0.7278(7) 0.4583(6) 0.4294(5) 0.180(5) Uiso 1 d . . .
O11W O 0.3220(3) -0.0309(3) 0.3491(3) 0.094(2) Uani 1 d . . .
O12W O 0.1986(3) 0.3621(3) 0.2329(2) 0.0583(15) Uani 1 d . . .
O13W O 0.4339(4) -0.0049(8) 0.4780(7) 0.124(6) Uiso 0.50 d . . D
O14W O 0.2936(5) 0.0150(5) 0.4660(5) 0.066(3) Uiso 0.50 d . . D
N3 N 0.4842(4) 0.5429(3) 0.4440(2) 0.066(2) Uani 1 d . . .
N4 N 0.1631(4) 0.3947(4) 0.5004(4) 0.085(3) Uani 1 d . . .
N5 N 0.6218(5) 0.5325(4) 0.3933(4) 0.092(3) Uiso 1 d . . .
O1 O 0.4997(2) 0.0974(2) 0.2934(2) 0.0408(11) Uani 1 d . . .
O2 O 0.5787(2) 0.1163(2) 0.3837(2) 0.0411(12) Uani 1 d . . .
O3 O 0.43146(19) 0.21036(16) 0.31851(15) 0.0204(8) Uani 1 d . . .
O4 O 0.5639(2) 0.20703(18) 0.30491(16) 0.0255(9) Uani 1 d . . .
O5 O 0.49840(19) 0.21416(16) 0.41193(15) 0.0206(8) Uani 1 d . . .
O6 O 0.4257(2) 0.12158(17) 0.38705(16) 0.0259(9) Uani 1 d . . .
O7 O 0.3450(2) 0.11643(19) 0.28390(18) 0.0339(10) Uani 1 d . . .
O8 O 0.2825(2) 0.1121(2) 0.38429(18) 0.0370(11) Uani 1 d . . .
O9 O 0.2819(2) 0.21745(18) 0.32609(16) 0.0260(9) Uani 1 d . . .
O10 O 0.36158(19) 0.21821(16) 0.41075(15) 0.0207(8) Uani 1 d . . .
O11 O 0.3530(2) 0.1335(2) 0.49332(19) 0.0439(12) Uani 1 d . . .
O12 O 0.4922(3) 0.1117(2) 0.48608(19) 0.0414(12) Uani 1 d . . .
O13 O 0.4497(2) 0.22576(18) 0.50994(16) 0.0276(9) Uani 1 d . . .
O14 O 0.2105(2) 0.3190(2) 0.35330(19) 0.0374(11) Uani 1 d . . .
O15 O 0.2118(2) 0.2282(2) 0.42613(18) 0.0384(11) Uani 1 d . . .
O16 O 0.36027(19) 0.31707(16) 0.35605(15) 0.0200(8) Uani 1 d . . .
O17 O 0.2983(2) 0.3218(2) 0.44839(16) 0.0317(10) Uani 1 d . . .
O18 O 0.3034(2) 0.4306(2) 0.3988(2) 0.0444(12) Uani 1 d . . .
O19 O 0.3862(3) 0.4106(2) 0.4869(2) 0.0484(13) Uani 1 d . . .
O20 O 0.4377(2) 0.40824(16) 0.37087(16) 0.0256(9) Uani 1 d . . .
O21 O 0.45241(19) 0.31877(17) 0.43562(15) 0.0216(8) Uani 1 d . . .
O22 O 0.4763(3) 0.41892(19) 0.26436(19) 0.0407(12) Uani 1 d . . .
O23 O 0.3364(2) 0.40274(19) 0.27782(18) 0.0364(11) Uani 1 d . . .
O24 O 0.4214(2) 0.30740(17) 0.24584(16) 0.0252(9) Uani 1 d . . .
O25 O 0.49329(19) 0.31198(16) 0.33397(14) 0.0198(8) Uani 1 d . . .
O26 O 0.5376(2) 0.42626(19) 0.44758(18) 0.0371(11) Uani 1 d . . .
O27 O 0.5897(2) 0.40138(19) 0.34669(18) 0.0354(10) Uani 1 d . . .
O28 O 0.5867(2) 0.31373(17) 0.42806(16) 0.0245(9) Uani 1 d . . .
O29 O 0.4851(2) 0.2090(2) 0.20636(17) 0.0354(11) Uani 1 d . . .
O30 O 0.5696(2) 0.2994(2) 0.23439(18) 0.0383(11) Uani 1 d . . .
O31 O 0.5974(2) 0.2207(2) 0.49890(19) 0.0368(11) Uani 1 d . . .
O32 O 0.5346(2) 0.3204(2) 0.53581(17) 0.0374(11) Uani 1 d . . .
O33 O 0.3466(3) 0.2061(2) 0.6193(2) 0.0535(15) Uani 1 d . . .
O34 O 0.2937(4) 0.1219(3) 0.6326(3) 0.091(2) Uani 1 d . . .
H34A H 0.2892 0.0994 0.6063 0.137 Uiso 1 calc . . R
O35 O 0.2191(2) 0.33975(18) 0.69908(18) 0.0323(10) Uani 1 d . . .
O36 O 0.2157(3) 0.4370(2) 0.6875(2) 0.0530(14) Uani 1 d . . .
H36A H 0.2280 0.4284 0.6561 0.080 Uiso 1 calc . . R
N1 N 0.5461(5) 0.0698(4) 0.6326(3) 0.072(2) Uani 1 d . . .
N2 N 0.0924(4) 0.4073(3) 0.8641(3) 0.0503(16) Uani 1 d . . .
C1 C 0.4895(7) 0.0380(5) 0.6347(4) 0.081(3) Uani 1 d . . .
H1A H 0.4942 -0.0025 0.6380 0.097 Uiso 1 calc . . R
C2 C 0.4226(5) 0.0618(4) 0.6323(4) 0.065(2) Uani 1 d . . .
H2A H 0.3829 0.0381 0.6344 0.078 Uiso 1 calc . . R
C3 C 0.5417(5) 0.1273(5) 0.6268(3) 0.062(2) Uani 1 d . . .
H3A H 0.5825 0.1497 0.6248 0.074 Uiso 1 calc . . R
C4 C 0.4777(5) 0.1545(3) 0.6238(3) 0.0480(19) Uani 1 d . . .
H4A H 0.4752 0.1952 0.6199 0.058 Uiso 1 calc . . R
C5 C 0.4174(4) 0.1218(3) 0.6267(3) 0.0427(18) Uani 1 d . . .
C6 C 0.3458(5) 0.1523(4) 0.6258(3) 0.049(2) Uani 1 d . . .
C7 C 0.1092(5) 0.4557(4) 0.8356(4) 0.060(2) Uani 1 d . . .
H7A H 0.0967 0.4924 0.8493 0.072 Uiso 1 calc . . R
C8 C 0.1447(4) 0.4517(3) 0.7867(3) 0.0492(19) Uani 1 d . . .
H8A H 0.1564 0.4855 0.7672 0.059 Uiso 1 calc . . R
C9 C 0.1096(4) 0.3542(3) 0.8457(3) 0.0406(17) Uani 1 d . . .
H9A H 0.0974 0.3212 0.8662 0.049 Uiso 1 calc . . R
C10 C 0.1452(3) 0.3476(3) 0.7969(3) 0.0303(14) Uani 1 d . . .
H10A H 0.1573 0.3103 0.7843 0.036 Uiso 1 calc . . R
C11 C 0.1628(3) 0.3970(3) 0.7666(3) 0.0271(13) Uani 1 d . . .
C12 C 0.2024(3) 0.3918(3) 0.7134(3) 0.0309(14) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1920(10) . ?
Mn1 Mo3 3.1789(9) . ?
Mn1 Mo5 3.1892(10) . ?
Mn1 Mo7 3.1979(10) . ?
Mn1 Mo8 3.1882(9) . ?
Mn1 Mo9 3.1979(9) . ?
Mn1 O3 1.893(4) . ?
Mn1 O5 1.886(4) . ?
Mn1 O10 1.891(4) . ?
Mn1 O16 1.902(4) . ?
Mn1 O21 1.903(4) . ?
Mn1 O25 1.906(4) . ?
Tb1 O1W 2.387(5) . ?
Tb1 O2W 2.408(4) . ?
Tb1 O3W 2.430(5) . ?
Tb1 O4W 2.413(4) . ?
Tb1 O5W 2.433(4) . ?
Tb1 O6W 2.374(4) . ?
Tb1 O33 2.278(5) . ?
Tb1 O35 2.322(4) . ?
Mo1 O1 1.708(4) . ?
Mo1 O2 1.696(4) . ?
Mo1 O3 2.232(4) . ?
Mo1 O4 1.912(4) . ?
Mo1 O5 2.249(4) . ?
Mo1 O6 2.068(4) . ?
Mo2 Mo4 3.2160(8) . ?
Mo2 O3 2.286(4) . ?
Mo2 O6 2.043(4) . ?
Mo2 O7 1.709(4) . ?
Mo2 O8 1.704(4) . ?
Mo2 O9 1.907(4) . ?
Mo2 O10 2.212(4) . ?
Mo3 Mo9 3.2107(7) . ?
Mo3 O5 2.223(4) . ?
Mo3 O6 2.069(4) . ?
Mo3 O10 2.261(4) . ?
Mo3 O11 1.707(4) . ?
Mo3 O12 1.710(5) . ?
Mo3 O13 1.906(4) . ?
Mo4 O9 1.940(4) . ?
Mo4 O10 2.278(4) . ?
Mo4 O14 1.705(4) . ?
Mo4 O15 1.708(4) . ?
Mo4 O16 2.217(4) . ?
Mo4 O17 1.986(4) . ?
Mo5 O16 2.215(4) . ?
Mo5 O17 1.880(4) . ?
Mo5 O18 1.705(5) . ?
Mo5 O19 1.707(4) . ?
Mo5 O20 2.067(4) . ?
Mo5 O21 2.254(4) . ?
Mo6 O16 2.242(4) . ?
Mo6 O20 2.072(4) . ?
Mo6 O22 1.707(4) . ?
Mo6 O23 1.709(4) . ?
Mo6 O24 1.894(4) . ?
Mo6 O25 2.243(4) . ?
Mo7 O20 2.065(4) . ?
Mo7 O21 2.234(4) . ?
Mo7 O25 2.209(4) . ?
Mo7 O26 1.717(4) . ?
Mo7 O27 1.701(4) . ?
Mo7 O28 1.898(4) . ?
Mo8 O3 2.251(4) . ?
Mo8 O4 1.952(4) . ?
Mo8 O24 1.978(4) . ?
Mo8 O25 2.223(4) . ?
Mo8 O29 1.705(4) . ?
Mo8 O30 1.701(4) . ?
Mo9 O5 2.249(4) . ?
Mo9 O13 1.948(4) . ?
Mo9 O21 2.222(4) . ?
Mo9 O28 1.999(4) . ?
Mo9 O31 1.711(4) . ?
Mo9 O32 1.703(4) . ?
O33 C6 1.232(9) . ?
O34 H34A 0.8200 . ?
O34 C6 1.222(11) . ?
O35 C12 1.273(8) . ?
O36 H36A 0.8200 . ?
O36 C12 1.230(8) . ?
N1 C1 1.298(13) . ?
N1 C3 1.318(12) . ?
N2 C7 1.338(11) . ?
N2 C9 1.327(9) . ?
C1 H1A 0.9300 . ?
C1 C2 1.388(14) . ?
C2 H2A 0.9300 . ?
C2 C5 1.375(11) . ?
C3 H3A 0.9300 . ?
C3 C4 1.369(12) . ?
C4 H4A 0.9300 . ?
C4 C5 1.372(11) . ?
C5 C6 1.531(11) . ?
C7 H7A 0.9300 . ?
C7 C8 1.367(11) . ?
C8 H8A 0.9300 . ?
C8 C11 1.381(9) . ?
C9 H9A 0.9300 . ?
C9 C10 1.371(9) . ?
C10 H10A 0.9300 . ?
C10 C11 1.383(9) . ?
C11 C12 1.500(9) . ?

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
Mo1 Mn1 Mo7 113.29(3) . . ?
Mo1 Mn1 Mo9 86.75(2) . . ?
Mo3 Mn1 Mo1 63.43(2) . . ?
Mo3 Mn1 Mo5 111.87(3) . . ?
Mo3 Mn1 Mo7 121.16(3) . . ?
Mo3 Mn1 Mo8 124.33(3) . . ?
Mo3 Mn1 Mo9 60.46(2) . . ?
Mo5 Mn1 Mo1 172.83(3) . . ?
Mo5 Mn1 Mo7 63.75(2) . . ?
Mo5 Mn1 Mo9 86.15(2) . . ?
Mo7 Mn1 Mo9 60.695(19) . . ?
Mo8 Mn1 Mo1 61.03(2) . . ?
Mo8 Mn1 Mo5 123.78(3) . . ?
Mo8 Mn1 Mo7 84.86(2) . . ?
Mo8 Mn1 Mo9 118.75(3) . . ?
O3 Mn1 Mo1 43.32(11) . . ?
O3 Mn1 Mo3 90.84(12) . . ?
O3 Mn1 Mo5 143.80(12) . . ?
O3 Mn1 Mo7 128.33(12) . . ?
O3 Mn1 Mo8 44.01(11) . . ?
O3 Mn1 Mo9 130.04(12) . . ?
O3 Mn1 O16 100.85(16) . . ?
O3 Mn1 O21 169.28(17) . . ?
O3 Mn1 O25 87.22(16) . . ?
O5 Mn1 Mo1 43.83(11) . . ?
O5 Mn1 Mo3 43.34(11) . . ?
O5 Mn1 Mo5 129.00(12) . . ?
O5 Mn1 Mo7 91.10(12) . . ?
O5 Mn1 Mo8 94.45(12) . . ?
O5 Mn1 Mo9 43.67(11) . . ?
O5 Mn1 O3 86.94(16) . . ?
O5 Mn1 O10 87.43(16) . . ?
O5 Mn1 O16 170.12(16) . . ?
O5 Mn1 O21 86.60(16) . . ?
O5 Mn1 O25 100.66(16) . . ?
O10 Mn1 Mo1 89.63(12) . . ?
O10 Mn1 Mo3 44.53(11) . . ?
O10 Mn1 Mo5 90.09(12) . . ?
O10 Mn1 Mo7 144.40(12) . . ?
O10 Mn1 Mo8 130.73(12) . . ?
O10 Mn1 Mo9 95.84(11) . . ?
O10 Mn1 O3 87.13(16) . . ?
O10 Mn1 O16 86.91(16) . . ?
O10 Mn1 O21 101.12(16) . . ?
O10 Mn1 O25 169.87(16) . . ?
O16 Mn1 Mo1 144.17(12) . . ?
O16 Mn1 Mo3 129.60(12) . . ?
O16 Mn1 Mo5 42.95(11) . . ?
O16 Mn1 Mo7 88.80(11) . . ?
O16 Mn1 Mo8 95.39(11) . . ?
O16 Mn1 Mo9 129.08(12) . . ?
O16 Mn1 O21 86.55(16) . . ?
O16 Mn1 O25 85.90(16) . . ?
O21 Mn1 Mo1 129.01(12) . . ?
O21 Mn1 Mo3 90.32(12) . . ?
O21 Mn1 Mo5 44.14(11) . . ?
O21 Mn1 Mo7 43.32(11) . . ?
O21 Mn1 Mo8 128.15(12) . . ?
O21 Mn1 Mo9 42.93(11) . . ?
O21 Mn1 O25 85.57(16) . . ?
O25 Mn1 Mo1 92.02(12) . . ?
O25 Mn1 Mo3 143.99(12) . . ?
O25 Mn1 Mo5 89.51(11) . . ?
O25 Mn1 Mo7 42.55(11) . . ?
O25 Mn1 Mo8 43.22(11) . . ?
O25 Mn1 Mo9 94.23(11) . . ?
O1W Tb1 O2W 72.11(18) . . ?
O1W Tb1 O3W 75.8(3) . . ?
O1W Tb1 O4W 138.9(2) . . ?
O1W Tb1 O5W 139.70(18) . . ?
O2W Tb1 O3W 74.99(19) . . ?
O2W Tb1 O4W 124.78(17) . . ?
O2W Tb1 O5W 71.25(16) . . ?
O3W Tb1 O5W 79.0(2) . . ?
O4W Tb1 O3W 141.10(17) . . ?
O4W Tb1 O5W 77.70(14) . . ?
O6W Tb1 O1W 73.10(17) . . ?
O6W Tb1 O2W 144.20(16) . . ?
O6W Tb1 O3W 104.29(19) . . ?
O6W Tb1 O4W 78.66(14) . . ?
O6W Tb1 O5W 144.48(14) . . ?
O33 Tb1 O1W 83.0(2) . . ?
O33 Tb1 O2W 71.00(18) . . ?
O33 Tb1 O3W 144.08(18) . . ?
O33 Tb1 O4W 71.17(16) . . ?
O33 Tb1 O5W 100.30(19) . . ?
O33 Tb1 O6W 96.69(19) . . ?
O33 Tb1 O35 141.68(16) . . ?
O35 Tb1 O1W 125.09(19) . . ?
O35 Tb1 O2W 137.57(16) . . ?
O35 Tb1 O3W 73.50(17) . . ?
O35 Tb1 O4W 70.73(15) . . ?
O35 Tb1 O5W 75.43(15) . . ?
O35 Tb1 O6W 71.92(15) . . ?
O1 Mo1 Mn1 130.96(16) . . ?
O1 Mo1 O3 95.76(19) . . ?
O1 Mo1 O4 100.8(2) . . ?
O1 Mo1 O5 162.37(18) . . ?
O1 Mo1 O6 92.05(19) . . ?
O2 Mo1 Mn1 123.97(16) . . ?
O2 Mo1 O1 104.5(2) . . ?
O2 Mo1 O3 159.55(19) . . ?
O2 Mo1 O4 102.9(2) . . ?
O2 Mo1 O5 88.67(19) . . ?
O2 Mo1 O6 101.3(2) . . ?
O3 Mo1 Mn1 35.58(9) . . ?
O3 Mo1 O5 70.93(13) . . ?
O4 Mo1 Mn1 76.98(12) . . ?
O4 Mo1 O3 75.48(15) . . ?
O4 Mo1 O5 87.31(15) . . ?
O4 Mo1 O6 148.64(16) . . ?
O5 Mo1 Mn1 35.50(9) . . ?
O6 Mo1 Mn1 73.05(11) . . ?
O6 Mo1 O3 74.83(14) . . ?
O6 Mo1 O5 73.63(15) . . ?
Mn1 Mo2 Mo4 59.96(2) . . ?
O3 Mo2 Mn1 35.70(9) . . ?
O3 Mo2 Mo4 86.66(9) . . ?
O6 Mo2 Mn1 73.14(11) . . ?
O6 Mo2 Mo4 119.50(11) . . ?
O6 Mo2 O3 74.12(14) . . ?
O6 Mo2 O10 74.50(15) . . ?
O7 Mo2 Mn1 124.22(15) . . ?
O7 Mo2 Mo4 134.25(15) . . ?
O7 Mo2 O3 88.79(17) . . ?
O7 Mo2 O6 102.70(19) . . ?
O7 Mo2 O9 100.66(19) . . ?
O7 Mo2 O10 159.52(18) . . ?
O8 Mo2 Mn1 130.50(16) . . ?
O8 Mo2 Mo4 90.00(17) . . ?
O8 Mo2 O3 163.34(18) . . ?
O8 Mo2 O6 93.51(19) . . ?
O8 Mo2 O7 105.1(2) . . ?
O8 Mo2 O9 100.5(2) . . ?
O8 Mo2 O10 95.38(18) . . ?
O9 Mo2 Mn1 76.30(12) . . ?
O9 Mo2 Mo4 33.61(12) . . ?
O9 Mo2 O3 85.58(15) . . ?
O9 Mo2 O6 148.48(16) . . ?
O9 Mo2 O10 76.19(15) . . ?
O10 Mo2 Mn1 35.31(9) . . ?
O10 Mo2 Mo4 45.07(10) . . ?
O10 Mo2 O3 70.85(13) . . ?
Mn1 Mo3 Mo9 60.06(2) . . ?
O5 Mo3 Mn1 35.62(9) . . ?
O5 Mo3 Mo9 44.44(10) . . ?
O5 Mo3 O10 71.22(13) . . ?
O6 Mo3 Mn1 73.35(11) . . ?
O6 Mo3 Mo9 118.45(11) . . ?
O6 Mo3 O5 74.17(15) . . ?
O6 Mo3 O10 72.97(15) . . ?
O10 Mo3 Mn1 35.93(9) . . ?
O10 Mo3 Mo9 88.48(10) . . ?
O11 Mo3 Mn1 123.45(17) . . ?
O11 Mo3 Mo9 136.52(18) . . ?
O11 Mo3 O5 159.1(2) . . ?
O11 Mo3 O6 101.7(2) . . ?
O11 Mo3 O10 87.90(19) . . ?
O11 Mo3 O12 104.7(2) . . ?
O11 Mo3 O13 102.6(2) . . ?
O12 Mo3 Mn1 131.34(17) . . ?
O12 Mo3 Mo9 90.88(17) . . ?
O12 Mo3 O5 96.02(19) . . ?
O12 Mo3 O6 91.67(19) . . ?
O12 Mo3 O10 162.03(19) . . ?
O12 Mo3 O13 100.2(2) . . ?
O13 Mo3 Mn1 77.50(12) . . ?
O13 Mo3 Mo9 33.99(12) . . ?
O13 Mo3 O5 76.32(15) . . ?
O13 Mo3 O6 149.15(16) . . ?
O13 Mo3 O10 89.25(16) . . ?
Mn1 Mo4 Mo2 59.759(19) . . ?
O9 Mo4 Mn1 75.76(11) . . ?
O9 Mo4 Mo2 32.95(12) . . ?
O9 Mo4 O10 73.99(15) . . ?
O9 Mo4 O16 84.73(15) . . ?
O9 Mo4 O17 151.85(17) . . ?
O10 Mo4 Mn1 35.52(9) . . ?
O10 Mo4 Mo2 43.44(9) . . ?
O14 Mo4 Mn1 127.53(16) . . ?
O14 Mo4 Mo2 131.18(16) . . ?
O14 Mo4 O9 98.27(19) . . ?
O14 Mo4 O10 162.15(19) . . ?
O14 Mo4 O15 105.5(2) . . ?
O14 Mo4 O16 92.59(19) . . ?
O14 Mo4 O17 100.7(2) . . ?
O15 Mo4 Mn1 127.00(16) . . ?
O15 Mo4 Mo2 87.21(16) . . ?
O15 Mo4 O9 99.0(2) . . ?
O15 Mo4 O10 91.77(18) . . ?
O15 Mo4 O16 160.71(18) . . ?
O15 Mo4 O17 95.7(2) . . ?
O16 Mo4 Mn1 35.48(9) . . ?
O16 Mo4 Mo2 85.89(10) . . ?
O16 Mo4 O10 70.96(13) . . ?
O17 Mo4 Mn1 76.21(12) . . ?
O17 Mo4 Mo2 125.17(12) . . ?
O17 Mo4 O10 81.74(15) . . ?
O17 Mo4 O16 73.88(15) . . ?
O16 Mo5 Mn1 35.79(9) . . ?
O16 Mo5 O21 71.40(13) . . ?
O17 Mo5 Mn1 77.86(13) . . ?
O17 Mo5 O16 75.89(16) . . ?
O17 Mo5 O20 148.83(16) . . ?
O17 Mo5 O21 90.81(16) . . ?
O18 Mo5 Mn1 133.79(17) . . ?
O18 Mo5 O16 98.35(19) . . ?
O18 Mo5 O17 100.2(2) . . ?
O18 Mo5 O19 104.2(2) . . ?
O18 Mo5 O20 90.8(2) . . ?
O18 Mo5 O21 162.8(2) . . ?
O19 Mo5 Mn1 121.60(17) . . ?
O19 Mo5 O16 157.4(2) . . ?
O19 Mo5 O17 101.7(2) . . ?
O19 Mo5 O20 103.7(2) . . ?
O19 Mo5 O21 86.24(19) . . ?
O20 Mo5 Mn1 73.60(11) . . ?
O20 Mo5 O16 73.67(14) . . ?
O20 Mo5 O21 73.30(14) . . ?
O21 Mo5 Mn1 36.02(9) . . ?
O16 Mo6 Mn1 35.43(9) . . ?
O16 Mo6 O25 70.69(13) . . ?
O20 Mo6 Mn1 72.94(11) . . ?
O20 Mo6 O16 73.00(15) . . ?
O20 Mo6 O25 73.66(14) . . ?
O22 Mo6 Mn1 131.96(16) . . ?
O22 Mo6 O16 161.35(18) . . ?
O22 Mo6 O20 90.42(19) . . ?
O22 Mo6 O23 105.1(2) . . ?
O22 Mo6 O24 100.9(2) . . ?
O22 Mo6 O25 96.86(19) . . ?
O23 Mo6 Mn1 122.28(15) . . ?
O23 Mo6 O16 87.33(18) . . ?
O23 Mo6 O20 103.16(19) . . ?
O23 Mo6 O24 102.66(19) . . ?
O23 Mo6 O25 157.84(18) . . ?
O24 Mo6 Mn1 77.24(12) . . ?
O24 Mo6 O16 89.49(15) . . ?
O24 Mo6 O20 147.88(16) . . ?
O24 Mo6 O25 75.20(15) . . ?
O25 Mo6 Mn1 35.56(9) . . ?
O20 Mo7 Mn1 73.42(11) . . ?
O20 Mo7 O21 73.76(15) . . ?
O20 Mo7 O25 74.54(14) . . ?
O21 Mo7 Mn1 35.76(9) . . ?
O25 Mo7 Mn1 35.71(9) . . ?
O25 Mo7 O21 71.24(13) . . ?
O26 Mo7 Mn1 131.06(16) . . ?
O26 Mo7 O20 90.31(18) . . ?
O26 Mo7 O21 95.66(18) . . ?
O26 Mo7 O25 162.09(18) . . ?
O26 Mo7 O28 99.68(19) . . ?
O27 Mo7 Mn1 124.14(15) . . ?
O27 Mo7 O20 103.22(19) . . ?
O27 Mo7 O21 159.90(18) . . ?
O27 Mo7 O25 88.74(18) . . ?
O27 Mo7 O26 104.3(2) . . ?
O27 Mo7 O28 102.2(2) . . ?
O28 Mo7 Mn1 78.28(12) . . ?
O28 Mo7 O20 149.36(16) . . ?
O28 Mo7 O21 76.46(15) . . ?
O28 Mo7 O25 89.28(15) . . ?
O3 Mo8 Mn1 35.75(9) . . ?
O4 Mo8 Mn1 76.62(11) . . ?
O4 Mo8 O3 74.29(15) . . ?
O4 Mo8 O24 153.57(16) . . ?
O4 Mo8 O25 85.06(15) . . ?
O24 Mo8 Mn1 76.97(11) . . ?
O24 Mo8 O3 83.69(15) . . ?
O24 Mo8 O25 74.11(15) . . ?
O25 Mo8 Mn1 35.97(9) . . ?
O25 Mo8 O3 71.71(13) . . ?
O29 Mo8 Mn1 128.61(15) . . ?
O29 Mo8 O3 93.40(18) . . ?
O29 Mo8 O4 100.82(19) . . ?
O29 Mo8 O24 94.81(19) . . ?
O29 Mo8 O25 162.06(18) . . ?
O30 Mo8 Mn1 126.66(15) . . ?
O30 Mo8 O3 160.70(18) . . ?
O30 Mo8 O4 95.50(19) . . ?
O30 Mo8 O24 101.00(19) . . ?
O30 Mo8 O25 91.41(18) . . ?
O30 Mo8 O29 104.7(2) . . ?
Mn1 Mo9 Mo3 59.476(19) . . ?
O5 Mo9 Mn1 35.39(9) . . ?
O5 Mo9 Mo3 43.79(9) . . ?
O13 Mo9 Mn1 76.52(12) . . ?
O13 Mo9 Mo3 33.17(12) . . ?
O13 Mo9 O5 74.90(15) . . ?
O13 Mo9 O21 83.27(16) . . ?
O13 Mo9 O28 153.58(16) . . ?
O21 Mo9 Mn1 35.70(9) . . ?
O21 Mo9 Mo3 84.18(10) . . ?
O21 Mo9 O5 71.09(13) . . ?
O28 Mo9 Mn1 77.07(11) . . ?
O28 Mo9 Mo3 127.76(11) . . ?
O28 Mo9 O5 84.01(15) . . ?
O28 Mo9 O21 74.84(14) . . ?
O31 Mo9 Mn1 125.17(16) . . ?
O31 Mo9 Mo3 88.72(16) . . ?
O31 Mo9 O5 90.33(18) . . ?
O31 Mo9 O13 101.2(2) . . ?
O31 Mo9 O21 159.21(18) . . ?
O31 Mo9 O28 94.52(19) . . ?
O32 Mo9 Mn1 129.36(16) . . ?
O32 Mo9 Mo3 131.35(15) . . ?
O32 Mo9 O5 163.92(18) . . ?
O32 Mo9 O13 98.23(19) . . ?
O32 Mo9 O21 93.89(18) . . ?
O32 Mo9 O28 97.9(2) . . ?
O32 Mo9 O31 105.4(2) . . ?
Mn1 O3 Mo1 101.09(16) . . ?
Mn1 O3 Mo2 99.48(16) . . ?
Mn1 O3 Mo8 100.24(16) . . ?
Mo1 O3 Mo2 95.24(14) . . ?
Mo1 O3 Mo8 92.56(14) . . ?
Mo8 O3 Mo2 156.95(18) . . ?
Mo1 O4 Mo8 113.97(19) . . ?
Mn1 O5 Mo1 100.67(16) . . ?
Mn1 O5 Mo3 101.04(16) . . ?
Mn1 O5 Mo9 100.95(16) . . ?
Mo3 O5 Mo1 96.98(14) . . ?
Mo3 O5 Mo9 91.77(14) . . ?
Mo9 O5 Mo1 154.63(18) . . ?
Mo1 O6 Mo3 108.12(17) . . ?
Mo2 O6 Mo1 108.57(18) . . ?
Mo2 O6 Mo3 108.84(19) . . ?
Mo2 O9 Mo4 113.44(19) . . ?
Mn1 O10 Mo2 102.16(16) . . ?
Mn1 O10 Mo3 99.54(16) . . ?
Mn1 O10 Mo4 100.09(16) . . ?
Mo2 O10 Mo3 96.77(15) . . ?
Mo2 O10 Mo4 91.49(13) . . ?
Mo3 O10 Mo4 156.56(18) . . ?
Mo3 O13 Mo9 112.84(19) . . ?
Mn1 O16 Mo4 101.95(16) . . ?
Mn1 O16 Mo5 101.26(16) . . ?
Mn1 O16 Mo6 101.44(16) . . ?
Mo4 O16 Mo6 151.55(18) . . ?
Mo5 O16 Mo4 93.27(14) . . ?
Mo5 O16 Mo6 97.83(14) . . ?
Mo5 O17 Mo4 112.9(2) . . ?
Mo5 O20 Mo6 108.52(18) . . ?
Mo7 O20 Mo5 109.42(17) . . ?
Mo7 O20 Mo6 107.14(18) . . ?
Mn1 O21 Mo5 99.85(16) . . ?
Mn1 O21 Mo7 100.92(16) . . ?
Mn1 O21 Mo9 101.37(17) . . ?
Mo7 O21 Mo5 97.43(15) . . ?
Mo9 O21 Mo5 154.10(18) . . ?
Mo9 O21 Mo7 92.97(14) . . ?
Mo6 O24 Mo8 113.91(19) . . ?
Mn1 O25 Mo6 101.27(16) . . ?
Mn1 O25 Mo7 101.74(15) . . ?
Mn1 O25 Mo8 100.81(16) . . ?
Mo7 O25 Mo6 96.80(14) . . ?
Mo7 O25 Mo8 152.95(18) . . ?
Mo8 O25 Mo6 93.25(13) . . ?
Mo7 O28 Mo9 112.03(19) . . ?
C6 O33 Tb1 142.9(6) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Tb1 141.4(4) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 120.2(9) . . ?
C9 N2 C7 120.9(7) . . ?
N1 C1 H1A 118.5 . . ?
N1 C1 C2 123.1(9) . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 H2A 121.4 . . ?
C5 C2 C1 117.1(10) . . ?
C5 C2 H2A 121.4 . . ?
N1 C3 H3A 119.7 . . ?
N1 C3 C4 120.6(10) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.0(8) . . ?
C5 C4 H4A 120.0 . . ?
C2 C5 C6 121.0(8) . . ?
C4 C5 C2 118.9(8) . . ?
C4 C5 C6 120.1(7) . . ?
O33 C6 C5 116.1(8) . . ?
O34 C6 O33 126.0(8) . . ?
O34 C6 C5 117.8(8) . . ?
N2 C7 H7A 119.6 . . ?
N2 C7 C8 120.8(7) . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 H8A 120.4 . . ?
C7 C8 C11 119.2(7) . . ?
C11 C8 H8A 120.4 . . ?
N2 C9 H9A 119.6 . . ?
N2 C9 C10 120.9(7) . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 H10A 120.4 . . ?
C9 C10 C11 119.2(6) . . ?
C11 C10 H10A 120.4 . . ?
C8 C11 C10 119.0(6) . . ?
C8 C11 C12 120.0(6) . . ?
C10 C11 C12 121.0(5) . . ?
O35 C12 C11 115.7(6) . . ?
O36 C12 O35 125.8(6) . . ?
O36 C12 C11 118.5(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.96 2.675(15) 145.3 4_456
O36 H36A O3W 0.82 1.91 2.697(8) 161.5 .

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 1515507'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_11                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_11                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_11                  
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.81 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.90 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 N2 O10 Tm, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Mn Mo9 N5 O49 Tm'
_chemical_formula_weight         2133.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.9956(7)
_cell_length_b                   22.8143(9)
_cell_length_c                   24.1926(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10484.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_exptl_absorpt_coefficient_mu    4.104
_exptl_absorpt_correction_T_max  0.6844
_exptl_absorpt_correction_T_min  0.2840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8152
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
Thanks to the large structure of 11 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7918
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.000026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+46.8024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0914
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43329(4) 0.26308(4) 0.37777(3) 0.01579(19) Uani 1 d . . .
Tm1 Tm 0.282266(14) 0.291106(13) 0.632174(11) 0.02411(9) Uani 1 d . . .
Mo1 Mo 0.51548(3) 0.14627(2) 0.34504(2) 0.02287(13) Uani 1 d . . .
Mo2 Mo 0.34024(3) 0.15129(2) 0.34600(2) 0.02093(13) Uani 1 d . . .
Mo3 Mo 0.42901(3) 0.15934(2) 0.46497(2) 0.02303(13) Uani 1 d . . .
Mo4 Mo 0.26539(3) 0.27015(2) 0.38619(2) 0.02142(13) Uani 1 d . . .
Mo5 Mo 0.36145(3) 0.37872(2) 0.42519(2) 0.02433(13) Uani 1 d . . .
Mo6 Mo 0.41664(3) 0.37092(2) 0.29342(2) 0.02232(13) Uani 1 d . . .
Mo7 Mo 0.53427(3) 0.37363(2) 0.39503(2) 0.02030(13) Uani 1 d . . .
Mo8 Mo 0.50430(3) 0.25459(2) 0.25896(2) 0.02086(13) Uani 1 d . . .
Mo9 Mo 0.53212(3) 0.26859(2) 0.48432(2) 0.02063(13) Uani 1 d . . .
O1W O 0.2390(3) 0.2682(3) 0.5425(2) 0.0552(16) Uani 1 d . . .
O2W O 0.3749(3) 0.3099(2) 0.5677(2) 0.0394(12) Uani 1 d . . .
O3W O 0.2530(3) 0.3841(3) 0.5920(2) 0.0498(15) Uani 1 d . . .
O4W O 0.2990(2) 0.24415(19) 0.71967(17) 0.0257(10) Uani 1 d . . .
O5W O 0.3681(2) 0.3539(2) 0.67564(19) 0.0307(11) Uani 1 d . . .
O6W O 0.1737(2) 0.2437(2) 0.64410(19) 0.0295(10) Uani 1 d . . .
O7W O 0.3087(3) -0.0162(3) 0.2375(3) 0.0635(18) Uani 1 d . . .
O8W O 0.5552(3) 0.5187(2) 0.2846(3) 0.0576(17) Uani 1 d . . .
O9W O 0.6948(7) 0.3698(6) 0.5021(5) 0.156(5) Uiso 1 d . . .
O10W O 0.7306(7) 0.4620(5) 0.4268(5) 0.155(4) Uiso 1 d . . .
O11W O 0.3224(3) -0.0332(3) 0.3501(3) 0.078(2) Uani 1 d . . .
O12W O 0.1993(3) 0.3602(3) 0.2324(2) 0.0530(15) Uani 1 d . . .
O13W O 0.4342(4) -0.0060(8) 0.4774(7) 0.106(6) Uiso 0.50 d . . D
O14W O 0.2938(5) 0.0135(6) 0.4645(6) 0.065(3) Uiso 0.50 d . . D
N3 N 0.4839(4) 0.5422(3) 0.4452(3) 0.054(2) Uani 1 d . . .
N4 N 0.1646(4) 0.3938(3) 0.4999(4) 0.071(3) Uani 1 d . . .
N5 N 0.6204(5) 0.5309(4) 0.3929(4) 0.074(2) Uiso 1 d . . .
O1 O 0.5006(3) 0.0962(2) 0.2940(2) 0.0373(12) Uani 1 d . . .
O2 O 0.5798(3) 0.1160(2) 0.3846(2) 0.0386(12) Uani 1 d . . .
O3 O 0.4321(2) 0.20909(17) 0.31848(16) 0.0180(8) Uani 1 d . . .
O4 O 0.5645(2) 0.20530(18) 0.30512(18) 0.0246(10) Uani 1 d . . .
O5 O 0.4992(2) 0.21329(17) 0.41206(16) 0.0193(9) Uani 1 d . . .
O6 O 0.4263(2) 0.12107(18) 0.38763(18) 0.0244(10) Uani 1 d . . .
O7 O 0.3454(2) 0.1152(2) 0.28427(19) 0.0317(11) Uani 1 d . . .
O8 O 0.2831(3) 0.1117(2) 0.3849(2) 0.0341(11) Uani 1 d . . .
O9 O 0.2820(2) 0.21616(18) 0.32588(17) 0.0219(9) Uani 1 d . . .
O10 O 0.3617(2) 0.21725(18) 0.41075(17) 0.0199(9) Uani 1 d . . .
O11 O 0.3532(3) 0.1334(2) 0.4939(2) 0.0378(12) Uani 1 d . . .
O12 O 0.4930(3) 0.1122(2) 0.4865(2) 0.0372(12) Uani 1 d . . .
O13 O 0.4499(2) 0.22578(19) 0.50991(17) 0.0249(10) Uani 1 d . . .
O14 O 0.2110(2) 0.3174(2) 0.3528(2) 0.0353(11) Uani 1 d . . .
O15 O 0.2118(2) 0.2275(2) 0.42579(19) 0.0339(11) Uani 1 d . . .
O16 O 0.3606(2) 0.31535(17) 0.35601(16) 0.0177(8) Uani 1 d . . .
O17 O 0.2984(2) 0.3201(2) 0.44824(17) 0.0260(10) Uani 1 d . . .
O18 O 0.3042(3) 0.4289(2) 0.3989(2) 0.0375(12) Uani 1 d . . .
O19 O 0.3872(3) 0.4085(2) 0.4864(2) 0.0411(13) Uani 1 d . . .
O20 O 0.4381(2) 0.40605(18) 0.37069(17) 0.0232(9) Uani 1 d . . .
O21 O 0.4528(2) 0.31738(18) 0.43549(16) 0.0198(9) Uani 1 d . . .
O22 O 0.4768(3) 0.4166(2) 0.2639(2) 0.0395(12) Uani 1 d . . .
O23 O 0.3369(3) 0.4005(2) 0.2775(2) 0.0364(12) Uani 1 d . . .
O24 O 0.4220(2) 0.30545(18) 0.24552(17) 0.0221(9) Uani 1 d . . .
O25 O 0.4942(2) 0.31014(17) 0.33391(16) 0.0193(9) Uani 1 d . . .
O26 O 0.5385(2) 0.4244(2) 0.44718(19) 0.0332(11) Uani 1 d . . .
O27 O 0.5907(2) 0.3999(2) 0.34658(19) 0.0314(11) Uani 1 d . . .
O28 O 0.5875(2) 0.31218(18) 0.42779(17) 0.0224(9) Uani 1 d . . .
O29 O 0.4856(2) 0.2074(2) 0.20640(19) 0.0331(11) Uani 1 d . . .
O30 O 0.5703(2) 0.2974(2) 0.2340(2) 0.0349(12) Uani 1 d . . .
O31 O 0.5984(2) 0.2201(2) 0.4990(2) 0.0341(11) Uani 1 d . . .
O32 O 0.5350(2) 0.3198(2) 0.53541(18) 0.0326(11) Uani 1 d . . .
O33 O 0.3462(3) 0.2083(2) 0.6191(2) 0.0444(14) Uani 1 d . . .
O34 O 0.2919(4) 0.1242(3) 0.6323(3) 0.078(2) Uani 1 d . . .
H34A H 0.2875 0.1017 0.6060 0.117 Uiso 1 calc . . R
O35 O 0.2197(2) 0.34112(19) 0.69938(19) 0.0280(10) Uani 1 d . . .
O36 O 0.2166(3) 0.4373(2) 0.6872(2) 0.0474(14) Uani 1 d . . .
H36A H 0.2289 0.4288 0.6557 0.071 Uiso 1 calc . . R
N1 N 0.5450(5) 0.0725(4) 0.6329(3) 0.068(2) Uani 1 d . . .
N2 N 0.0927(4) 0.4100(3) 0.8639(3) 0.0437(16) Uani 1 d . . .
C1 C 0.4889(7) 0.0406(5) 0.6342(5) 0.079(3) Uani 1 d . . .
H1A H 0.4938 0.0001 0.6366 0.095 Uiso 1 calc . . R
C2 C 0.4227(6) 0.0638(4) 0.6323(4) 0.061(3) Uani 1 d . . .
H2A H 0.3831 0.0400 0.6346 0.073 Uiso 1 calc . . R
C3 C 0.5418(5) 0.1296(5) 0.6272(3) 0.056(2) Uani 1 d . . .
H3A H 0.5829 0.1516 0.6253 0.068 Uiso 1 calc . . R
C4 C 0.4775(4) 0.1569(4) 0.6240(3) 0.0432(19) Uani 1 d . . .
H4A H 0.4751 0.1974 0.6200 0.052 Uiso 1 calc . . R
C5 C 0.4167(5) 0.1245(3) 0.6268(3) 0.0413(19) Uani 1 d . . .
C6 C 0.3450(5) 0.1549(4) 0.6253(3) 0.045(2) Uani 1 d . . .
C7 C 0.1101(5) 0.4574(4) 0.8356(4) 0.054(2) Uani 1 d . . .
H7A H 0.0983 0.4942 0.8493 0.064 Uiso 1 calc . . R
C8 C 0.1448(4) 0.4530(3) 0.7867(3) 0.045(2) Uani 1 d . . .
H8A H 0.1560 0.4866 0.7667 0.054 Uiso 1 calc . . R
C9 C 0.1096(4) 0.3570(4) 0.8464(3) 0.0395(18) Uani 1 d . . .
H9A H 0.0973 0.3244 0.8673 0.047 Uiso 1 calc . . R
C10 C 0.1453(3) 0.3498(3) 0.7974(3) 0.0275(14) Uani 1 d . . .
H10A H 0.1571 0.3125 0.7851 0.033 Uiso 1 calc . . R
C11 C 0.1635(3) 0.3986(3) 0.7667(3) 0.0278(15) Uani 1 d . . .
C12 C 0.2029(3) 0.3925(3) 0.7130(3) 0.0267(14) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1885(10) . ?
Mn1 Mo3 3.1717(10) . ?
Mn1 Mo5 3.1840(10) . ?
Mn1 Mo7 3.1959(10) . ?
Mn1 Mo8 3.1810(10) . ?
Mn1 Mo9 3.1913(10) . ?
Mn1 O3 1.891(4) . ?
Mn1 O5 1.883(4) . ?
Mn1 O10 1.892(4) . ?
Mn1 O16 1.898(4) . ?
Mn1 O21 1.903(4) . ?
Mn1 O25 1.902(4) . ?
Tm1 O1W 2.379(5) . ?
Tm1 O2W 2.390(5) . ?
Tm1 O3W 2.398(5) . ?
Tm1 O4W 2.394(4) . ?
Tm1 O5W 2.412(4) . ?
Tm1 O6W 2.347(4) . ?
Tm1 O33 2.268(5) . ?
Tm1 O35 2.314(4) . ?
Mo1 O1 1.705(5) . ?
Mo1 O2 1.698(5) . ?
Mo1 O3 2.230(4) . ?
Mo1 O4 1.901(4) . ?
Mo1 O5 2.250(4) . ?
Mo1 O6 2.064(4) . ?
Mo2 Mo4 3.2125(8) . ?
Mo2 O3 2.287(4) . ?
Mo2 O6 2.041(4) . ?
Mo2 O7 1.709(5) . ?
Mo2 O8 1.697(4) . ?
Mo2 O9 1.911(4) . ?
Mo2 O10 2.210(4) . ?
Mo3 Mo9 3.2043(8) . ?
Mo3 O5 2.221(4) . ?
Mo3 O6 2.065(4) . ?
Mo3 O10 2.258(4) . ?
Mo3 O11 1.707(5) . ?
Mo3 O12 1.704(5) . ?
Mo3 O13 1.907(4) . ?
Mo4 Mo5 3.2179(8) . ?
Mo4 O9 1.935(4) . ?
Mo4 O10 2.271(4) . ?
Mo4 O14 1.698(5) . ?
Mo4 O15 1.703(4) . ?
Mo4 O16 2.207(4) . ?
Mo4 O17 1.986(4) . ?
Mo5 O16 2.212(4) . ?
Mo5 O17 1.881(4) . ?
Mo5 O18 1.703(5) . ?
Mo5 O19 1.701(5) . ?
Mo5 O20 2.061(4) . ?
Mo5 O21 2.244(4) . ?
Mo6 O16 2.243(4) . ?
Mo6 O20 2.074(4) . ?
Mo6 O22 1.703(5) . ?
Mo6 O23 1.702(5) . ?
Mo6 O24 1.893(4) . ?
Mo6 O25 2.249(4) . ?
Mo7 O20 2.056(4) . ?
Mo7 O21 2.236(4) . ?
Mo7 O25 2.205(4) . ?
Mo7 O26 1.715(4) . ?
Mo7 O27 1.697(4) . ?
Mo7 O28 1.902(4) . ?
Mo8 O3 2.243(4) . ?
Mo8 O4 1.955(4) . ?
Mo8 O24 1.974(4) . ?
Mo8 O25 2.220(4) . ?
Mo8 O29 1.704(4) . ?
Mo8 O30 1.699(5) . ?
Mo9 O5 2.245(4) . ?
Mo9 O13 1.943(4) . ?
Mo9 O21 2.214(4) . ?
Mo9 O28 1.992(4) . ?
Mo9 O31 1.713(5) . ?
Mo9 O32 1.702(4) . ?
O33 C6 1.228(10) . ?
O34 H34A 0.8200 . ?
O34 C6 1.239(11) . ?
O35 C12 1.258(8) . ?
O36 H36A 0.8200 . ?
O36 C12 1.227(8) . ?
N1 C1 1.291(15) . ?
N1 C3 1.310(13) . ?
N2 C7 1.323(11) . ?
N2 C9 1.320(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.365(15) . ?
C2 H2A 0.9300 . ?
C2 C5 1.396(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.373(12) . ?
C4 H4A 0.9300 . ?
C4 C5 1.372(12) . ?
C5 C6 1.529(12) . ?
C7 H7A 0.9300 . ?
C7 C8 1.359(11) . ?
C8 H8A 0.9300 . ?
C8 C11 1.379(10) . ?
C9 H9A 0.9300 . ?
C9 C10 1.375(10) . ?
C10 H10A 0.9300 . ?
C10 C11 1.381(10) . ?
C11 C12 1.506(9) . ?

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
Mo1 Mn1 Mo7 113.46(3) . . ?
Mo1 Mn1 Mo9 86.88(3) . . ?
Mo3 Mn1 Mo1 63.52(2) . . ?
Mo3 Mn1 Mo5 111.57(3) . . ?
Mo3 Mn1 Mo7 121.16(3) . . ?
Mo3 Mn1 Mo8 124.51(3) . . ?
Mo3 Mn1 Mo9 60.47(2) . . ?
Mo5 Mn1 Mo1 172.68(3) . . ?
Mo5 Mn1 Mo7 63.66(2) . . ?
Mo5 Mn1 Mo9 85.90(2) . . ?
Mo8 Mn1 Mo1 61.12(2) . . ?
Mo8 Mn1 Mo5 123.90(3) . . ?
Mo8 Mn1 Mo7 84.93(2) . . ?
Mo8 Mn1 Mo9 118.87(3) . . ?
Mo9 Mn1 Mo7 60.68(2) . . ?
O3 Mn1 Mo1 43.34(12) . . ?
O3 Mn1 Mo3 91.04(12) . . ?
O3 Mn1 Mo5 143.92(13) . . ?
O3 Mn1 Mo7 128.33(12) . . ?
O3 Mn1 Mo8 43.93(12) . . ?
O3 Mn1 Mo9 130.18(12) . . ?
O3 Mn1 O10 87.22(17) . . ?
O3 Mn1 O16 100.98(17) . . ?
O3 Mn1 O21 169.37(17) . . ?
O3 Mn1 O25 87.22(17) . . ?
O5 Mn1 Mo1 43.92(12) . . ?
O5 Mn1 Mo3 43.44(12) . . ?
O5 Mn1 Mo5 128.76(12) . . ?
O5 Mn1 Mo7 91.11(12) . . ?
O5 Mn1 Mo8 94.55(13) . . ?
O5 Mn1 Mo9 43.69(12) . . ?
O5 Mn1 O3 87.07(17) . . ?
O5 Mn1 O10 87.63(18) . . ?
O5 Mn1 O16 169.88(18) . . ?
O5 Mn1 O21 86.55(17) . . ?
O5 Mn1 O25 100.45(18) . . ?
O10 Mn1 Mo1 89.70(13) . . ?
O10 Mn1 Mo3 44.65(12) . . ?
O10 Mn1 Mo5 89.88(13) . . ?
O10 Mn1 Mo7 144.33(13) . . ?
O10 Mn1 Mo8 130.71(13) . . ?
O10 Mn1 Mo9 95.96(13) . . ?
O10 Mn1 O16 86.65(17) . . ?
O10 Mn1 O21 100.98(18) . . ?
O10 Mn1 O25 169.94(17) . . ?
O16 Mn1 Mo1 144.30(12) . . ?
O16 Mn1 Mo3 129.38(12) . . ?
O16 Mn1 Mo5 42.94(12) . . ?
O16 Mn1 Mo7 88.68(12) . . ?
O16 Mn1 Mo8 95.51(12) . . ?
O16 Mn1 Mo9 128.82(12) . . ?
O16 Mn1 O21 86.36(17) . . ?
O16 Mn1 O25 86.19(17) . . ?
O21 Mn1 Mo1 129.10(12) . . ?
O21 Mn1 Mo3 90.15(12) . . ?
O21 Mn1 Mo5 43.94(12) . . ?
O21 Mn1 Mo7 43.40(12) . . ?
O21 Mn1 Mo8 128.31(13) . . ?
O21 Mn1 Mo9 42.86(12) . . ?
O25 Mn1 Mo1 92.01(13) . . ?
O25 Mn1 Mo3 143.88(13) . . ?
O25 Mn1 Mo5 89.67(13) . . ?
O25 Mn1 Mo7 42.46(12) . . ?
O25 Mn1 Mo8 43.30(12) . . ?
O25 Mn1 Mo9 94.03(12) . . ?
O25 Mn1 O21 85.60(17) . . ?
O1W Tm1 O2W 72.48(18) . . ?
O1W Tm1 O3W 75.2(2) . . ?
O1W Tm1 O4W 138.96(19) . . ?
O1W Tm1 O5W 139.65(18) . . ?
O2W Tm1 O3W 75.40(18) . . ?
O2W Tm1 O4W 124.00(17) . . ?
O2W Tm1 O5W 71.36(17) . . ?
O3W Tm1 O5W 78.91(19) . . ?
O4W Tm1 O3W 141.71(17) . . ?
O4W Tm1 O5W 77.91(15) . . ?
O6W Tm1 O1W 72.96(17) . . ?
O6W Tm1 O2W 144.10(17) . . ?
O6W Tm1 O3W 104.70(19) . . ?
O6W Tm1 O4W 78.57(16) . . ?
O6W Tm1 O5W 144.51(16) . . ?
O33 Tm1 O1W 82.8(2) . . ?
O33 Tm1 O2W 70.34(18) . . ?
O33 Tm1 O3W 143.51(18) . . ?
O33 Tm1 O4W 71.32(16) . . ?
O33 Tm1 O5W 101.19(19) . . ?
O33 Tm1 O6W 95.97(19) . . ?
O33 Tm1 O35 141.60(17) . . ?
O35 Tm1 O1W 124.87(19) . . ?
O35 Tm1 O2W 138.42(16) . . ?
O35 Tm1 O3W 74.32(17) . . ?
O35 Tm1 O4W 70.58(15) . . ?
O35 Tm1 O5W 75.38(16) . . ?
O35 Tm1 O6W 71.92(16) . . ?
O1 Mo1 Mn1 131.15(17) . . ?
O1 Mo1 O3 96.0(2) . . ?
O1 Mo1 O4 100.8(2) . . ?
O1 Mo1 O5 162.54(19) . . ?
O1 Mo1 O6 92.2(2) . . ?
O2 Mo1 Mn1 123.53(18) . . ?
O2 Mo1 O1 104.8(2) . . ?
O2 Mo1 O3 159.1(2) . . ?
O2 Mo1 O4 102.8(2) . . ?
O2 Mo1 O5 88.2(2) . . ?
O2 Mo1 O6 101.3(2) . . ?
O3 Mo1 Mn1 35.59(10) . . ?
O3 Mo1 O5 70.93(14) . . ?
O4 Mo1 Mn1 76.94(13) . . ?
O4 Mo1 O3 75.30(16) . . ?
O4 Mo1 O5 87.25(16) . . ?
O4 Mo1 O6 148.54(17) . . ?
O5 Mo1 Mn1 35.49(10) . . ?
O6 Mo1 Mn1 72.97(12) . . ?
O6 Mo1 O3 74.95(15) . . ?
O6 Mo1 O5 73.55(16) . . ?
Mn1 Mo2 Mo4 59.90(2) . . ?
O3 Mo2 Mn1 35.69(10) . . ?
O3 Mo2 Mo4 86.52(10) . . ?
O6 Mo2 Mn1 73.01(12) . . ?
O6 Mo2 Mo4 119.38(12) . . ?
O6 Mo2 O3 74.14(15) . . ?
O6 Mo2 O10 74.48(16) . . ?
O7 Mo2 Mn1 124.31(16) . . ?
O7 Mo2 Mo4 134.19(16) . . ?
O7 Mo2 O3 88.88(19) . . ?
O7 Mo2 O6 102.9(2) . . ?
O7 Mo2 O9 100.6(2) . . ?
O7 Mo2 O10 159.65(19) . . ?
O8 Mo2 Mn1 130.15(17) . . ?
O8 Mo2 Mo4 89.93(17) . . ?
O8 Mo2 O3 163.03(19) . . ?
O8 Mo2 O6 93.3(2) . . ?
O8 Mo2 O7 105.3(2) . . ?
O8 Mo2 O9 100.6(2) . . ?
O8 Mo2 O10 95.0(2) . . ?
O9 Mo2 Mn1 76.32(12) . . ?
O9 Mo2 Mo4 33.60(12) . . ?
O9 Mo2 O3 85.48(16) . . ?
O9 Mo2 O6 148.37(17) . . ?
O9 Mo2 O10 76.12(16) . . ?
O10 Mo2 Mn1 35.35(10) . . ?
O10 Mo2 Mo4 44.96(10) . . ?
O10 Mo2 O3 70.91(14) . . ?
Mn1 Mo3 Mo9 60.07(2) . . ?
O5 Mo3 Mn1 35.67(10) . . ?
O5 Mo3 Mo9 44.44(10) . . ?
O5 Mo3 O10 71.39(14) . . ?
O6 Mo3 Mn1 73.35(12) . . ?
O6 Mo3 Mo9 118.43(12) . . ?
O6 Mo3 O5 74.14(16) . . ?
O6 Mo3 O10 72.97(16) . . ?
O10 Mo3 Mn1 36.06(10) . . ?
O10 Mo3 Mo9 88.61(10) . . ?
O11 Mo3 Mn1 123.60(17) . . ?
O11 Mo3 Mo9 136.53(18) . . ?
O11 Mo3 O5 159.3(2) . . ?
O11 Mo3 O6 101.8(2) . . ?
O11 Mo3 O10 87.9(2) . . ?
O11 Mo3 O13 102.6(2) . . ?
O12 Mo3 Mn1 130.99(18) . . ?
O12 Mo3 Mo9 90.64(18) . . ?
O12 Mo3 O5 95.6(2) . . ?
O12 Mo3 O6 91.5(2) . . ?
O12 Mo3 O10 161.8(2) . . ?
O12 Mo3 O11 104.9(2) . . ?
O12 Mo3 O13 100.4(2) . . ?
O13 Mo3 Mn1 77.33(13) . . ?
O13 Mo3 Mo9 34.02(13) . . ?
O13 Mo3 O5 76.29(16) . . ?
O13 Mo3 O6 149.03(17) . . ?
O13 Mo3 O10 89.08(16) . . ?
Mn1 Mo4 Mo2 59.80(2) . . ?
Mn1 Mo4 Mo5 59.49(2) . . ?
Mo2 Mo4 Mo5 119.17(2) . . ?
O9 Mo4 Mn1 75.96(12) . . ?
O9 Mo4 Mo2 33.12(12) . . ?
O9 Mo4 Mo5 128.20(12) . . ?
O9 Mo4 O10 74.19(16) . . ?
O9 Mo4 O16 85.08(16) . . ?
O9 Mo4 O17 152.08(17) . . ?
O10 Mo4 Mn1 35.60(10) . . ?
O10 Mo4 Mo2 43.45(10) . . ?
O10 Mo4 Mo5 82.85(10) . . ?
O14 Mo4 Mn1 127.49(17) . . ?
O14 Mo4 Mo2 131.43(17) . . ?
O14 Mo4 Mo5 89.76(17) . . ?
O14 Mo4 O9 98.3(2) . . ?
O14 Mo4 O10 162.3(2) . . ?
O14 Mo4 O15 105.4(2) . . ?
O14 Mo4 O16 92.6(2) . . ?
O14 Mo4 O17 100.8(2) . . ?
O15 Mo4 Mn1 127.09(17) . . ?
O15 Mo4 Mo2 87.30(17) . . ?
O15 Mo4 Mo5 127.86(17) . . ?
O15 Mo4 O9 99.1(2) . . ?
O15 Mo4 O10 91.8(2) . . ?
O15 Mo4 O16 160.59(19) . . ?
O15 Mo4 O17 95.2(2) . . ?
O16 Mo4 Mn1 35.45(10) . . ?
O16 Mo4 Mo2 86.07(10) . . ?
O16 Mo4 Mo5 43.31(10) . . ?
O16 Mo4 O10 71.00(14) . . ?
O17 Mo4 Mn1 76.28(12) . . ?
O17 Mo4 Mo2 125.00(13) . . ?
O17 Mo4 Mo5 32.64(13) . . ?
O17 Mo4 O10 81.56(16) . . ?
O17 Mo4 O16 73.95(16) . . ?
Mn1 Mo5 Mo4 59.98(2) . . ?
O16 Mo5 Mn1 35.78(10) . . ?
O16 Mo5 Mo4 43.19(10) . . ?
O16 Mo5 O21 71.45(14) . . ?
O17 Mo5 Mn1 77.92(13) . . ?
O17 Mo5 Mo4 34.72(13) . . ?
O17 Mo5 O16 75.82(16) . . ?
O17 Mo5 O20 148.78(17) . . ?
O17 Mo5 O21 90.96(17) . . ?
O18 Mo5 Mn1 134.13(18) . . ?
O18 Mo5 Mo4 92.61(17) . . ?
O18 Mo5 O16 98.7(2) . . ?
O18 Mo5 O17 100.5(2) . . ?
O18 Mo5 O20 90.5(2) . . ?
O18 Mo5 O21 162.8(2) . . ?
O19 Mo5 Mn1 121.45(18) . . ?
O19 Mo5 Mo4 136.51(19) . . ?
O19 Mo5 O16 157.2(2) . . ?
O19 Mo5 O17 102.1(2) . . ?
O19 Mo5 O18 103.9(2) . . ?
O19 Mo5 O20 103.5(2) . . ?
O19 Mo5 O21 86.0(2) . . ?
O20 Mo5 Mn1 73.58(11) . . ?
O20 Mo5 Mo4 116.48(11) . . ?
O20 Mo5 O16 73.66(15) . . ?
O20 Mo5 O21 73.32(15) . . ?
O21 Mo5 Mn1 36.06(10) . . ?
O21 Mo5 Mo4 89.50(10) . . ?
O16 Mo6 Mn1 35.41(10) . . ?
O16 Mo6 O25 70.63(14) . . ?
O20 Mo6 Mn1 72.78(11) . . ?
O20 Mo6 O16 72.74(15) . . ?
O20 Mo6 O25 73.54(15) . . ?
O22 Mo6 Mn1 131.98(17) . . ?
O22 Mo6 O16 161.24(19) . . ?
O22 Mo6 O20 90.5(2) . . ?
O22 Mo6 O24 101.0(2) . . ?
O22 Mo6 O25 96.9(2) . . ?
O23 Mo6 Mn1 122.32(17) . . ?
O23 Mo6 O16 87.4(2) . . ?
O23 Mo6 O20 103.0(2) . . ?
O23 Mo6 O22 105.1(2) . . ?
O23 Mo6 O24 102.8(2) . . ?
O23 Mo6 O25 157.9(2) . . ?
O24 Mo6 Mn1 77.25(13) . . ?
O24 Mo6 O16 89.59(16) . . ?
O24 Mo6 O20 147.76(17) . . ?
O24 Mo6 O25 75.22(16) . . ?
O25 Mo6 Mn1 35.54(10) . . ?
O20 Mo7 Mn1 73.35(11) . . ?
O20 Mo7 O21 73.58(15) . . ?
O20 Mo7 O25 74.82(15) . . ?
O21 Mo7 Mn1 35.80(10) . . ?
O25 Mo7 Mn1 35.62(10) . . ?
O25 Mo7 O21 71.22(14) . . ?
O26 Mo7 Mn1 131.12(16) . . ?
O26 Mo7 O20 90.55(19) . . ?
O26 Mo7 O21 95.64(19) . . ?
O26 Mo7 O25 162.44(19) . . ?
O26 Mo7 O28 99.6(2) . . ?
O27 Mo7 Mn1 124.55(16) . . ?
O27 Mo7 O20 103.7(2) . . ?
O27 Mo7 O21 160.35(19) . . ?
O27 Mo7 O25 89.22(19) . . ?
O27 Mo7 O26 103.9(2) . . ?
O27 Mo7 O28 102.2(2) . . ?
O28 Mo7 Mn1 78.00(13) . . ?
O28 Mo7 O20 148.97(17) . . ?
O28 Mo7 O21 76.26(16) . . ?
O28 Mo7 O25 88.77(17) . . ?
O3 Mo8 Mn1 35.79(10) . . ?
O4 Mo8 Mn1 76.52(12) . . ?
O4 Mo8 O3 74.01(16) . . ?
O4 Mo8 O24 153.62(17) . . ?
O4 Mo8 O25 84.96(16) . . ?
O24 Mo8 Mn1 77.13(12) . . ?
O24 Mo8 O3 83.90(16) . . ?
O24 Mo8 O25 74.39(16) . . ?
O25 Mo8 Mn1 35.99(10) . . ?
O25 Mo8 O3 71.77(14) . . ?
O29 Mo8 Mn1 128.62(16) . . ?
O29 Mo8 O3 93.38(19) . . ?
O29 Mo8 O4 100.7(2) . . ?
O29 Mo8 O24 94.8(2) . . ?
O29 Mo8 O25 162.20(19) . . ?
O30 Mo8 Mn1 126.80(17) . . ?
O30 Mo8 O3 160.87(19) . . ?
O30 Mo8 O4 95.9(2) . . ?
O30 Mo8 O24 100.8(2) . . ?
O30 Mo8 O25 91.5(2) . . ?
O30 Mo8 O29 104.6(2) . . ?
Mn1 Mo9 Mo3 59.46(2) . . ?
O5 Mo9 Mn1 35.41(10) . . ?
O5 Mo9 Mo3 43.85(10) . . ?
O13 Mo9 Mn1 76.40(12) . . ?
O13 Mo9 Mo3 33.31(13) . . ?
O13 Mo9 O5 75.04(16) . . ?
O13 Mo9 O21 82.88(16) . . ?
O13 Mo9 O28 153.43(17) . . ?
O21 Mo9 Mn1 35.78(10) . . ?
O21 Mo9 Mo3 84.11(11) . . ?
O21 Mo9 O5 71.20(14) . . ?
O28 Mo9 Mn1 77.05(12) . . ?
O28 Mo9 Mo3 127.67(12) . . ?
O28 Mo9 O5 83.86(16) . . ?
O28 Mo9 O21 75.06(15) . . ?
O31 Mo9 Mn1 125.10(17) . . ?
O31 Mo9 Mo3 88.74(16) . . ?
O31 Mo9 O5 90.24(19) . . ?
O31 Mo9 O13 101.6(2) . . ?
O31 Mo9 O21 159.3(2) . . ?
O31 Mo9 O28 94.4(2) . . ?
O32 Mo9 Mn1 129.24(16) . . ?
O32 Mo9 Mo3 131.31(16) . . ?
O32 Mo9 O5 163.85(19) . . ?
O32 Mo9 O13 98.0(2) . . ?
O32 Mo9 O21 93.7(2) . . ?
O32 Mo9 O28 98.0(2) . . ?
O32 Mo9 O31 105.6(2) . . ?
Mn1 O3 Mo1 101.07(17) . . ?
Mn1 O3 Mo2 99.42(17) . . ?
Mn1 O3 Mo8 100.28(17) . . ?
Mo1 O3 Mo2 95.02(15) . . ?
Mo1 O3 Mo8 92.78(15) . . ?
Mo8 O3 Mo2 156.98(19) . . ?
Mo1 O4 Mo8 114.3(2) . . ?
Mn1 O5 Mo1 100.59(17) . . ?
Mn1 O5 Mo3 100.89(17) . . ?
Mn1 O5 Mo9 100.90(17) . . ?
Mo3 O5 Mo1 96.97(15) . . ?
Mo3 O5 Mo9 91.70(15) . . ?
Mo9 O5 Mo1 154.82(19) . . ?
Mo1 O6 Mo3 108.33(19) . . ?
Mo2 O6 Mo1 108.48(19) . . ?
Mo2 O6 Mo3 108.9(2) . . ?
Mo2 O9 Mo4 113.3(2) . . ?
Mn1 O10 Mo2 102.12(18) . . ?
Mn1 O10 Mo3 99.29(17) . . ?
Mn1 O10 Mo4 100.08(17) . . ?
Mo2 O10 Mo3 96.77(16) . . ?
Mo2 O10 Mo4 91.59(15) . . ?
Mo3 O10 Mo4 156.8(2) . . ?
Mo3 O13 Mo9 112.7(2) . . ?
Mn1 O16 Mo4 102.17(17) . . ?
Mn1 O16 Mo5 101.28(17) . . ?
Mn1 O16 Mo6 101.38(17) . . ?
Mo4 O16 Mo5 93.49(15) . . ?
Mo4 O16 Mo6 151.20(19) . . ?
Mo5 O16 Mo6 97.94(15) . . ?
Mo5 O17 Mo4 112.6(2) . . ?
Mo5 O20 Mo6 108.70(19) . . ?
Mo7 O20 Mo5 109.61(18) . . ?
Mo7 O20 Mo6 107.09(19) . . ?
Mn1 O21 Mo5 99.99(17) . . ?
Mn1 O21 Mo7 100.80(17) . . ?
Mn1 O21 Mo9 101.36(17) . . ?
Mo7 O21 Mo5 97.39(15) . . ?
Mo9 O21 Mo5 154.0(2) . . ?
Mo9 O21 Mo7 92.96(15) . . ?
Mo6 O24 Mo8 113.9(2) . . ?
Mn1 O25 Mo6 101.07(17) . . ?
Mn1 O25 Mo7 101.92(17) . . ?
Mn1 O25 Mo8 100.71(17) . . ?
Mo7 O25 Mo6 96.49(16) . . ?
Mo7 O25 Mo8 153.2(2) . . ?
Mo8 O25 Mo6 93.01(15) . . ?
Mo7 O28 Mo9 111.89(19) . . ?
C6 O33 Tm1 143.1(6) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Tm1 140.6(4) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 121.6(9) . . ?
C9 N2 C7 121.4(7) . . ?
N1 C1 H1A 118.6 . . ?
N1 C1 C2 122.7(10) . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 H2A 121.2 . . ?
C1 C2 C5 117.6(10) . . ?
C5 C2 H2A 121.2 . . ?
N1 C3 H3A 120.1 . . ?
N1 C3 C4 119.9(10) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 C3 120.1(8) . . ?
C5 C4 H4A 120.0 . . ?
C2 C5 C6 121.7(9) . . ?
C4 C5 C2 118.0(8) . . ?
C4 C5 C6 120.3(7) . . ?
O33 C6 O34 126.3(8) . . ?
O33 C6 C5 115.9(8) . . ?
O34 C6 C5 117.7(8) . . ?
N2 C7 H7A 119.6 . . ?
N2 C7 C8 120.8(7) . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 H8A 120.1 . . ?
C7 C8 C11 119.8(8) . . ?
C11 C8 H8A 120.1 . . ?
N2 C9 H9A 119.8 . . ?
N2 C9 C10 120.4(7) . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 H10A 120.3 . . ?
C9 C10 C11 119.4(7) . . ?
C11 C10 H10A 120.3 . . ?
C8 C11 C10 118.1(7) . . ?
C8 C11 C12 120.9(7) . . ?
C10 C11 C12 121.0(6) . . ?
O35 C12 C11 116.0(6) . . ?
O36 C12 O35 126.2(6) . . ?
O36 C12 C11 117.9(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.98 2.697(15) 145.8 4_456
O36 H36A O3W 0.82 1.90 2.694(8) 161.4 .

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1515505'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_9                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_9                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_9                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.82 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.66-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 Ho N2 O10, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Ho Mn Mo9 N5 O49'
_chemical_formula_weight         2129.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.9918(8)
_cell_length_b                   22.8191(10)
_cell_length_c                   24.1887(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10482.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_exptl_absorpt_coefficient_mu    3.921
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
Thanks to the large structure of 9 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. The "ISOR" 
instruction is used for C1.O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 8 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                6806
_reflns_number_total             9242
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.000108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+11.3268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1239
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
5.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.43293(7) 0.26309(6) 0.37805(5) 0.0175(3) Uani 1 d . . . .
Ho1 Ho 0.28191(2) 0.29095(2) 0.632155(17) 0.02282(13) Uani 1 d . . . .
Mo1 Mo 0.51519(4) 0.14621(4) 0.34506(3) 0.0251(2) Uani 1 d . . . .
Mo2 Mo 0.33997(4) 0.15128(4) 0.34594(3) 0.0233(2) Uani 1 d . . . .
Mo3 Mo 0.42869(4) 0.15927(4) 0.46511(3) 0.0259(2) Uani 1 d . . . .
Mo4 Mo 0.26502(4) 0.27007(4) 0.38626(3) 0.0238(2) Uani 1 d . . . .
Mo5 Mo 0.36101(4) 0.37869(4) 0.42528(3) 0.0269(2) Uani 1 d . . . .
Mo6 Mo 0.41630(4) 0.37093(3) 0.29353(3) 0.0242(2) Uani 1 d . . . .
Mo7 Mo 0.53405(4) 0.37369(4) 0.39517(3) 0.0230(2) Uani 1 d . . . .
Mo8 Mo 0.50405(4) 0.25455(4) 0.25904(3) 0.0231(2) Uani 1 d . . . .
Mo9 Mo 0.53179(4) 0.26852(4) 0.48450(3) 0.0231(2) Uani 1 d . . . .
O1W O 0.2383(4) 0.2683(4) 0.5426(3) 0.060(2) Uani 1 d . . . .
O2W O 0.3740(4) 0.3104(3) 0.5674(3) 0.0413(18) Uani 1 d . . . .
O3W O 0.2523(4) 0.3839(3) 0.5917(3) 0.050(2) Uani 1 d . . . .
O4W O 0.2992(3) 0.2441(3) 0.7197(2) 0.0254(14) Uani 1 d . . . .
O5W O 0.3679(3) 0.3535(3) 0.6754(3) 0.0315(16) Uani 1 d . . . .
O6W O 0.1731(3) 0.2436(3) 0.6444(3) 0.0294(15) Uani 1 d . . . .
O7W O 0.3096(5) -0.0159(4) 0.2372(4) 0.068(3) Uani 1 d . . . .
O8W O 0.5556(4) 0.5187(4) 0.2850(4) 0.064(3) Uani 1 d . . . .
O9W O 0.6922(9) 0.3716(7) 0.5039(6) 0.157(6) Uiso 1 d . . . .
O10W O 0.7308(9) 0.4613(7) 0.4278(7) 0.162(6) Uiso 1 d . . . .
O11W O 0.3221(5) -0.0337(5) 0.3497(4) 0.084(3) Uani 1 d . . . .
O12W O 0.1988(4) 0.3599(4) 0.2324(3) 0.059(2) Uani 1 d . . . .
O13W O 0.4318(5) -0.0082(12) 0.4815(11) 0.131(10) Uiso 0.50 d . . D .
O14W O 0.2909(7) 0.0144(8) 0.4654(7) 0.070(5) Uiso 0.50 d . . D .
N3 N 0.4836(6) 0.5423(4) 0.4453(4) 0.059(3) Uani 1 d . . . .
N4 N 0.1642(6) 0.3945(5) 0.5000(5) 0.067(3) Uani 1 d . . . .
N5 N 0.6215(7) 0.5320(5) 0.3936(5) 0.082(4) Uiso 1 d . . . .
O1 O 0.5006(4) 0.0961(3) 0.2943(3) 0.0384(18) Uani 1 d . . . .
O2 O 0.5791(4) 0.1154(3) 0.3849(3) 0.0417(19) Uani 1 d . . . .
O3 O 0.4321(3) 0.2089(2) 0.3186(2) 0.0197(13) Uani 1 d . . . .
O4 O 0.5644(3) 0.2056(3) 0.3051(2) 0.0260(15) Uani 1 d . . . .
O5 O 0.4987(3) 0.2130(2) 0.4123(2) 0.0196(13) Uani 1 d . . . .
O6 O 0.4262(3) 0.1209(3) 0.3872(3) 0.0266(15) Uani 1 d . . . .
O7 O 0.3456(3) 0.1156(3) 0.2841(3) 0.0331(16) Uani 1 d . . . .
O8 O 0.2825(4) 0.1116(3) 0.3851(3) 0.0348(17) Uani 1 d . . . .
O9 O 0.2820(3) 0.2163(3) 0.3263(2) 0.0232(14) Uani 1 d . . . .
O10 O 0.3617(3) 0.2170(2) 0.4111(2) 0.0190(13) Uani 1 d . . . .
O11 O 0.3530(4) 0.1332(3) 0.4939(3) 0.0417(19) Uani 1 d . . . .
O12 O 0.4927(4) 0.1122(3) 0.4866(3) 0.0384(18) Uani 1 d . . . .
O13 O 0.4497(3) 0.2256(3) 0.5100(2) 0.0269(15) Uani 1 d . . . .
O14 O 0.2105(4) 0.3177(3) 0.3529(3) 0.0395(18) Uani 1 d . . . .
O15 O 0.2115(3) 0.2271(3) 0.4258(3) 0.0381(18) Uani 1 d . . . .
O16 O 0.3598(3) 0.3153(3) 0.3561(2) 0.0195(13) Uani 1 d . . . .
O17 O 0.2979(3) 0.3204(3) 0.4483(2) 0.0307(16) Uani 1 d . . . .
O18 O 0.3034(4) 0.4287(3) 0.3994(3) 0.0419(18) Uani 1 d . . . .
O19 O 0.3862(4) 0.4085(3) 0.4864(3) 0.045(2) Uani 1 d . . . .
O20 O 0.4376(3) 0.4059(3) 0.3708(2) 0.0257(15) Uani 1 d . . . .
O21 O 0.4524(3) 0.3172(3) 0.4357(2) 0.0203(13) Uani 1 d . . . .
O22 O 0.4764(4) 0.4166(3) 0.2642(3) 0.0416(19) Uani 1 d . . . .
O23 O 0.3361(4) 0.4005(3) 0.2776(3) 0.0355(17) Uani 1 d . . . .
O24 O 0.4220(3) 0.3056(3) 0.2457(2) 0.0247(14) Uani 1 d . . . .
O25 O 0.4939(3) 0.3102(3) 0.3339(2) 0.0217(14) Uani 1 d . . . .
O26 O 0.5376(3) 0.4245(3) 0.4476(3) 0.0343(17) Uani 1 d . . . .
O27 O 0.5905(3) 0.3999(3) 0.3467(3) 0.0337(17) Uani 1 d . . . .
O28 O 0.5872(3) 0.3123(3) 0.4281(2) 0.0260(15) Uani 1 d . . . .
O29 O 0.4858(4) 0.2077(3) 0.2064(3) 0.0370(17) Uani 1 d . . . .
O30 O 0.5695(3) 0.2975(3) 0.2342(3) 0.0378(18) Uani 1 d . . . .
O31 O 0.5983(3) 0.2203(3) 0.4992(3) 0.0342(17) Uani 1 d . . . .
O32 O 0.5348(4) 0.3193(3) 0.5361(3) 0.0367(17) Uani 1 d . . . .
O33 O 0.3461(4) 0.2087(3) 0.6190(3) 0.047(2) Uani 1 d . . . .
O34 O 0.2915(5) 0.1235(4) 0.6311(4) 0.079(3) Uani 1 d . . . .
H34A H 0.2880 0.1014 0.6045 0.119 Uiso 1 calc . . R .
O35 O 0.2190(3) 0.3403(3) 0.6991(3) 0.0314(16) Uani 1 d . . . .
O36 O 0.2170(4) 0.4372(3) 0.6866(3) 0.049(2) Uani 1 d . . . .
H36A H 0.2293 0.4287 0.6551 0.074 Uiso 1 calc . . R .
N1 N 0.5461(7) 0.0719(6) 0.6328(5) 0.073(4) Uani 1 d . . . .
N2 N 0.0931(5) 0.4098(5) 0.8650(4) 0.049(3) Uani 1 d . . . .
C1 C 0.4882(9) 0.0405(7) 0.6341(6) 0.074(4) Uani 1 d . . . U
H1A H 0.4927 0.0000 0.6366 0.089 Uiso 1 calc . . R .
C2 C 0.4218(8) 0.0633(6) 0.6319(5) 0.067(4) Uani 1 d . . . .
H2A H 0.3821 0.0395 0.6338 0.080 Uiso 1 calc . . R .
C3 C 0.5411(7) 0.1283(6) 0.6271(5) 0.057(4) Uani 1 d . . . .
H3A H 0.5823 0.1502 0.6250 0.069 Uiso 1 calc . . R .
C4 C 0.4774(6) 0.1571(5) 0.6239(4) 0.044(3) Uani 1 d . . . .
H4A H 0.4756 0.1976 0.6201 0.053 Uiso 1 calc . . R .
C5 C 0.4164(7) 0.1245(5) 0.6267(4) 0.042(3) Uani 1 d . . . .
C6 C 0.3450(7) 0.1558(6) 0.6251(5) 0.046(3) Uani 1 d . . . .
C7 C 0.1108(7) 0.4561(6) 0.8372(5) 0.058(4) Uani 1 d . . . .
H7A H 0.1001 0.4929 0.8514 0.070 Uiso 1 calc . . R .
C8 C 0.1446(7) 0.4521(5) 0.7878(5) 0.052(3) Uani 1 d . . . .
H8A H 0.1554 0.4859 0.7679 0.063 Uiso 1 calc . . R .
C9 C 0.1101(6) 0.3566(5) 0.8467(4) 0.040(3) Uani 1 d . . . .
H9A H 0.0977 0.3237 0.8672 0.048 Uiso 1 calc . . R .
C10 C 0.1457(5) 0.3499(5) 0.7977(4) 0.030(2) Uani 1 d . . . .
H10A H 0.1579 0.3126 0.7855 0.036 Uiso 1 calc . . R .
C11 C 0.1630(5) 0.3975(4) 0.7671(4) 0.029(2) Uani 1 d . . . .
C12 C 0.2034(5) 0.3921(4) 0.7125(4) 0.028(2) Uani 1 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1923(15) . ?
Mn1 Mo3 3.1708(15) . ?
Mn1 Mo5 3.1827(15) . ?
Mn1 Mo7 3.1982(15) . ?
Mn1 Mo8 3.1857(15) . ?
Mn1 Mo9 3.1893(15) . ?
Mn1 O3 1.897(6) . ?
Mn1 O5 1.884(6) . ?
Mn1 O10 1.890(6) . ?
Mn1 O16 1.905(6) . ?
Mn1 O21 1.899(6) . ?
Mn1 O25 1.907(6) . ?
Ho1 O1W 2.376(7) . ?
Ho1 O2W 2.390(6) . ?
Ho1 O3W 2.402(7) . ?
Ho1 O4W 2.395(6) . ?
Ho1 O5W 2.408(6) . ?
Ho1 O6W 2.351(6) . ?
Ho1 O33 2.260(7) . ?
Ho1 O35 2.306(6) . ?
Mo1 O1 1.701(7) . ?
Mo1 O2 1.702(7) . ?
Mo1 O3 2.223(6) . ?
Mo1 O4 1.910(6) . ?
Mo1 O5 2.252(6) . ?
Mo1 O6 2.056(6) . ?
Mo2 Mo4 3.2135(12) . ?
Mo2 O3 2.286(6) . ?
Mo2 O6 2.040(6) . ?
Mo2 O7 1.708(6) . ?
Mo2 O8 1.706(6) . ?
Mo2 O9 1.909(6) . ?
Mo2 O10 2.215(6) . ?
Mo3 Mo9 3.2045(12) . ?
Mo3 O5 2.214(6) . ?
Mo3 O6 2.078(6) . ?
Mo3 O10 2.250(6) . ?
Mo3 O11 1.705(7) . ?
Mo3 O12 1.703(7) . ?
Mo3 O13 1.905(6) . ?
Mo4 Mo5 3.2183(12) . ?
Mo4 O9 1.926(6) . ?
Mo4 O10 2.280(6) . ?
Mo4 O14 1.705(7) . ?
Mo4 O15 1.705(6) . ?
Mo4 O16 2.200(6) . ?
Mo4 O17 1.990(6) . ?
Mo5 O16 2.211(6) . ?
Mo5 O17 1.876(7) . ?
Mo5 O18 1.701(7) . ?
Mo5 O19 1.696(7) . ?
Mo5 O20 2.059(6) . ?
Mo5 O21 2.246(6) . ?
Mo6 O16 2.248(6) . ?
Mo6 O20 2.071(6) . ?
Mo6 O22 1.701(7) . ?
Mo6 O23 1.709(6) . ?
Mo6 O24 1.890(6) . ?
Mo6 O25 2.246(6) . ?
Mo7 O20 2.061(6) . ?
Mo7 O21 2.241(6) . ?
Mo7 O25 2.208(6) . ?
Mo7 O26 1.720(6) . ?
Mo7 O27 1.697(6) . ?
Mo7 O28 1.902(6) . ?
Mo8 O3 2.243(6) . ?
Mo8 O4 1.950(6) . ?
Mo8 O24 1.973(6) . ?
Mo8 O25 2.221(6) . ?
Mo8 O29 1.697(6) . ?
Mo8 O30 1.694(6) . ?
Mo9 O5 2.247(6) . ?
Mo9 O13 1.942(6) . ?
Mo9 O21 2.215(6) . ?
Mo9 O28 1.991(6) . ?
Mo9 O31 1.713(6) . ?
Mo9 O32 1.704(7) . ?
O33 C6 1.218(13) . ?
O34 H34A 0.8200 . ?
O34 C6 1.264(15) . ?
O35 C12 1.262(11) . ?
O36 H36A 0.8200 . ?
O36 C12 1.232(11) . ?
N1 C1 1.313(19) . ?
N1 C3 1.298(17) . ?
N2 C7 1.296(15) . ?
N2 C9 1.332(14) . ?
C1 H1A 0.9300 . ?
C1 C2 1.364(19) . ?
C2 H2A 0.9300 . ?
C2 C5 1.406(16) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(17) . ?
C4 H4A 0.9300 . ?
C4 C5 1.378(16) . ?
C5 C6 1.532(16) . ?
C7 H7A 0.9300 . ?
C7 C8 1.360(16) . ?
C8 H8A 0.9300 . ?
C8 C11 1.387(13) . ?
C9 H9A 0.9300 . ?
C9 C10 1.373(14) . ?
C10 H10A 0.9300 . ?
C10 C11 1.356(13) . ?
C11 C12 1.533(13) . ?

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
Mo1 Mn1 Mo7 113.44(4) . . ?
Mo3 Mn1 Mo1 63.52(3) . . ?
Mo3 Mn1 Mo5 111.71(4) . . ?
Mo3 Mn1 Mo7 121.25(4) . . ?
Mo3 Mn1 Mo8 124.42(5) . . ?
Mo3 Mn1 Mo9 60.51(3) . . ?
Mo5 Mn1 Mo1 172.85(5) . . ?
Mo5 Mn1 Mo7 63.72(3) . . ?
Mo5 Mn1 Mo8 123.85(5) . . ?
Mo5 Mn1 Mo9 86.02(4) . . ?
Mo8 Mn1 Mo1 61.03(3) . . ?
Mo8 Mn1 Mo7 84.88(4) . . ?
Mo8 Mn1 Mo9 118.84(4) . . ?
Mo9 Mn1 Mo1 86.91(4) . . ?
Mo9 Mn1 Mo7 60.74(3) . . ?
O3 Mn1 Mo1 43.07(17) . . ?
O3 Mn1 Mo3 90.91(18) . . ?
O3 Mn1 Mo5 144.03(18) . . ?
O3 Mn1 Mo7 128.15(18) . . ?
O3 Mn1 Mo8 43.83(17) . . ?
O3 Mn1 Mo9 129.94(18) . . ?
O3 Mn1 O16 101.0(2) . . ?
O3 Mn1 O21 169.2(3) . . ?
O3 Mn1 O25 87.1(2) . . ?
O5 Mn1 Mo1 43.88(17) . . ?
O5 Mn1 Mo3 43.26(17) . . ?
O5 Mn1 Mo5 128.97(18) . . ?
O5 Mn1 Mo7 91.35(18) . . ?
O5 Mn1 Mo8 94.56(18) . . ?
O5 Mn1 Mo9 43.80(17) . . ?
O5 Mn1 O3 86.8(2) . . ?
O5 Mn1 O10 87.2(2) . . ?
O5 Mn1 O16 169.9(2) . . ?
O5 Mn1 O21 86.7(2) . . ?
O5 Mn1 O25 100.7(3) . . ?
O10 Mn1 Mo1 89.51(18) . . ?
O10 Mn1 Mo3 44.41(17) . . ?
O10 Mn1 Mo5 90.11(17) . . ?
O10 Mn1 Mo7 144.46(18) . . ?
O10 Mn1 Mo8 130.64(17) . . ?
O10 Mn1 Mo9 95.83(17) . . ?
O10 Mn1 O3 87.2(2) . . ?
O10 Mn1 O16 86.8(2) . . ?
O10 Mn1 O21 101.0(2) . . ?
O10 Mn1 O25 170.0(2) . . ?
O16 Mn1 Mo1 144.09(18) . . ?
O16 Mn1 Mo3 129.33(18) . . ?
O16 Mn1 Mo5 42.98(17) . . ?
O16 Mn1 Mo7 88.84(18) . . ?
O16 Mn1 Mo8 95.50(17) . . ?
O16 Mn1 Mo9 129.00(18) . . ?
O16 Mn1 O25 86.2(3) . . ?
O21 Mn1 Mo1 129.18(18) . . ?
O21 Mn1 Mo3 90.21(18) . . ?
O21 Mn1 Mo5 44.01(17) . . ?
O21 Mn1 Mo7 43.49(17) . . ?
O21 Mn1 Mo8 128.34(18) . . ?
O21 Mn1 Mo9 42.90(18) . . ?
O21 Mn1 O16 86.5(2) . . ?
O21 Mn1 O25 85.7(2) . . ?
O25 Mn1 Mo1 91.96(18) . . ?
O25 Mn1 Mo3 143.95(19) . . ?
O25 Mn1 Mo5 89.66(18) . . ?
O25 Mn1 Mo7 42.51(17) . . ?
O25 Mn1 Mo8 43.23(17) . . ?
O25 Mn1 Mo9 94.15(18) . . ?
O1W Ho1 O2W 72.4(3) . . ?
O1W Ho1 O3W 74.9(3) . . ?
O1W Ho1 O4W 139.2(3) . . ?
O1W Ho1 O5W 139.6(2) . . ?
O2W Ho1 O3W 75.0(3) . . ?
O2W Ho1 O4W 124.2(2) . . ?
O2W Ho1 O5W 71.3(2) . . ?
O3W Ho1 O5W 79.2(3) . . ?
O4W Ho1 O3W 141.8(2) . . ?
O4W Ho1 O5W 77.7(2) . . ?
O6W Ho1 O1W 73.0(2) . . ?
O6W Ho1 O2W 144.2(2) . . ?
O6W Ho1 O3W 104.6(3) . . ?
O6W Ho1 O4W 78.7(2) . . ?
O6W Ho1 O5W 144.5(2) . . ?
O33 Ho1 O1W 83.1(3) . . ?
O33 Ho1 O2W 70.5(3) . . ?
O33 Ho1 O3W 143.3(3) . . ?
O33 Ho1 O4W 71.4(2) . . ?
O33 Ho1 O5W 100.8(3) . . ?
O33 Ho1 O6W 96.3(3) . . ?
O33 Ho1 O35 141.6(3) . . ?
O35 Ho1 O1W 124.4(3) . . ?
O35 Ho1 O2W 138.5(2) . . ?
O35 Ho1 O3W 74.6(2) . . ?
O35 Ho1 O4W 70.6(2) . . ?
O35 Ho1 O5W 76.0(2) . . ?
O35 Ho1 O6W 71.3(2) . . ?
O1 Mo1 Mn1 131.5(2) . . ?
O1 Mo1 O2 104.3(3) . . ?
O1 Mo1 O3 96.3(3) . . ?
O1 Mo1 O4 101.1(3) . . ?
O1 Mo1 O5 162.6(3) . . ?
O1 Mo1 O6 92.0(3) . . ?
O2 Mo1 Mn1 123.5(3) . . ?
O2 Mo1 O3 159.1(3) . . ?
O2 Mo1 O4 103.4(3) . . ?
O2 Mo1 O5 88.2(3) . . ?
O2 Mo1 O6 100.9(3) . . ?
O3 Mo1 Mn1 35.63(14) . . ?
O3 Mo1 O5 70.9(2) . . ?
O4 Mo1 Mn1 76.86(19) . . ?
O4 Mo1 O3 75.2(2) . . ?
O4 Mo1 O5 87.3(2) . . ?
O4 Mo1 O6 148.5(3) . . ?
O5 Mo1 Mn1 35.46(14) . . ?
O6 Mo1 Mn1 73.05(17) . . ?
O6 Mo1 O3 74.9(2) . . ?
O6 Mo1 O5 73.6(2) . . ?
Mn1 Mo2 Mo4 59.86(3) . . ?
O3 Mo2 Mn1 35.81(14) . . ?
O3 Mo2 Mo4 86.67(15) . . ?
O6 Mo2 Mn1 73.07(17) . . ?
O6 Mo2 Mo4 119.60(18) . . ?
O6 Mo2 O3 73.8(2) . . ?
O6 Mo2 O10 74.5(2) . . ?
O7 Mo2 Mn1 124.0(2) . . ?
O7 Mo2 Mo4 134.2(2) . . ?
O7 Mo2 O3 88.4(3) . . ?
O7 Mo2 O6 102.5(3) . . ?
O7 Mo2 O9 100.9(3) . . ?
O7 Mo2 O10 159.3(3) . . ?
O8 Mo2 Mn1 130.0(2) . . ?
O8 Mo2 Mo4 89.8(2) . . ?
O8 Mo2 O3 162.9(3) . . ?
O8 Mo2 O6 93.6(3) . . ?
O8 Mo2 O7 105.9(3) . . ?
O8 Mo2 O9 100.5(3) . . ?
O8 Mo2 O10 94.8(3) . . ?
O9 Mo2 Mn1 76.02(18) . . ?
O9 Mo2 Mo4 33.24(17) . . ?
O9 Mo2 O3 85.6(2) . . ?
O9 Mo2 O6 148.2(2) . . ?
O9 Mo2 O10 76.0(2) . . ?
O10 Mo2 Mn1 35.30(15) . . ?
O10 Mo2 Mo4 45.17(15) . . ?
O10 Mo2 O3 70.9(2) . . ?
Mn1 Mo3 Mo9 60.03(3) . . ?
O5 Mo3 Mn1 35.68(15) . . ?
O5 Mo3 Mo9 44.48(14) . . ?
O5 Mo3 O10 71.3(2) . . ?
O6 Mo3 Mn1 73.32(17) . . ?
O6 Mo3 Mo9 118.30(17) . . ?
O6 Mo3 O5 74.0(2) . . ?
O6 Mo3 O10 73.0(2) . . ?
O10 Mo3 Mn1 36.00(15) . . ?
O10 Mo3 Mo9 88.55(15) . . ?
O11 Mo3 Mn1 123.6(2) . . ?
O11 Mo3 Mo9 136.6(3) . . ?
O11 Mo3 O5 159.2(3) . . ?
O11 Mo3 O6 101.8(3) . . ?
O11 Mo3 O10 88.0(3) . . ?
O11 Mo3 O13 102.7(3) . . ?
O12 Mo3 Mn1 130.9(2) . . ?
O12 Mo3 Mo9 90.5(3) . . ?
O12 Mo3 O5 95.5(3) . . ?
O12 Mo3 O6 91.6(3) . . ?
O12 Mo3 O10 161.8(3) . . ?
O12 Mo3 O11 105.0(4) . . ?
O12 Mo3 O13 100.2(3) . . ?
O13 Mo3 Mn1 77.28(18) . . ?
O13 Mo3 Mo9 33.98(19) . . ?
O13 Mo3 O5 76.3(2) . . ?
O13 Mo3 O6 148.9(2) . . ?
O13 Mo3 O10 89.1(2) . . ?
Mn1 Mo4 Mo2 59.84(3) . . ?
Mn1 Mo4 Mo5 59.46(3) . . ?
Mo2 Mo4 Mo5 119.19(3) . . ?
O9 Mo4 Mn1 75.81(18) . . ?
O9 Mo4 Mo2 32.91(17) . . ?
O9 Mo4 Mo5 128.05(18) . . ?
O9 Mo4 O10 74.1(2) . . ?
O9 Mo4 O16 85.0(2) . . ?
O9 Mo4 O17 151.9(3) . . ?
O10 Mo4 Mn1 35.61(15) . . ?
O10 Mo4 Mo2 43.55(14) . . ?
O10 Mo4 Mo5 82.84(15) . . ?
O14 Mo4 Mn1 127.5(2) . . ?
O14 Mo4 Mo2 131.5(2) . . ?
O14 Mo4 Mo5 89.6(3) . . ?
O14 Mo4 O9 98.7(3) . . ?
O14 Mo4 O10 162.3(3) . . ?
O14 Mo4 O15 105.7(3) . . ?
O14 Mo4 O16 92.4(3) . . ?
O14 Mo4 O17 100.4(3) . . ?
O15 Mo4 Mn1 126.9(2) . . ?
O15 Mo4 Mo2 87.1(2) . . ?
O15 Mo4 Mo5 128.0(2) . . ?
O15 Mo4 O9 98.9(3) . . ?
O15 Mo4 O10 91.6(3) . . ?
O15 Mo4 O16 160.6(3) . . ?
O15 Mo4 O17 95.5(3) . . ?
O16 Mo4 Mn1 35.60(15) . . ?
O16 Mo4 Mo2 86.16(15) . . ?
O16 Mo4 Mo5 43.27(15) . . ?
O16 Mo4 O10 71.2(2) . . ?
O17 Mo4 Mn1 76.27(18) . . ?
O17 Mo4 Mo2 125.19(19) . . ?
O17 Mo4 Mo5 32.53(19) . . ?
O17 Mo4 O10 81.6(2) . . ?
O17 Mo4 O16 73.9(2) . . ?
Mn1 Mo5 Mo4 59.97(3) . . ?
O16 Mo5 Mn1 35.98(15) . . ?
O16 Mo5 Mo4 43.01(15) . . ?
O16 Mo5 O21 71.6(2) . . ?
O17 Mo5 Mn1 78.0(2) . . ?
O17 Mo5 Mo4 34.77(18) . . ?
O17 Mo5 O16 75.8(2) . . ?
O17 Mo5 O20 148.8(3) . . ?
O17 Mo5 O21 91.0(2) . . ?
O18 Mo5 Mn1 134.5(2) . . ?
O18 Mo5 Mo4 92.6(2) . . ?
O18 Mo5 O16 98.9(3) . . ?
O18 Mo5 O17 100.1(3) . . ?
O18 Mo5 O20 90.9(3) . . ?
O18 Mo5 O21 163.2(3) . . ?
O19 Mo5 Mn1 121.6(3) . . ?
O19 Mo5 Mo4 136.4(3) . . ?
O19 Mo5 O16 157.6(3) . . ?
O19 Mo5 O17 101.9(3) . . ?
O19 Mo5 O18 103.5(4) . . ?
O19 Mo5 O20 103.8(3) . . ?
O19 Mo5 O21 86.3(3) . . ?
O20 Mo5 Mn1 73.56(17) . . ?
O20 Mo5 Mo4 116.39(17) . . ?
O20 Mo5 O16 73.7(2) . . ?
O20 Mo5 O21 73.4(2) . . ?
O21 Mo5 Mn1 35.98(14) . . ?
O21 Mo5 Mo4 89.41(15) . . ?
O16 Mo6 Mn1 35.55(15) . . ?
O20 Mo6 Mn1 72.68(17) . . ?
O20 Mo6 O16 72.7(2) . . ?
O20 Mo6 O25 73.6(2) . . ?
O22 Mo6 Mn1 131.9(2) . . ?
O22 Mo6 O16 161.3(3) . . ?
O22 Mo6 O20 90.5(3) . . ?
O22 Mo6 O23 105.2(3) . . ?
O22 Mo6 O24 100.9(3) . . ?
O22 Mo6 O25 96.8(3) . . ?
O23 Mo6 Mn1 122.2(2) . . ?
O23 Mo6 O16 87.1(3) . . ?
O23 Mo6 O20 103.0(3) . . ?
O23 Mo6 O24 102.9(3) . . ?
O23 Mo6 O25 157.8(3) . . ?
O24 Mo6 Mn1 77.28(18) . . ?
O24 Mo6 O16 89.7(2) . . ?
O24 Mo6 O20 147.7(2) . . ?
O24 Mo6 O25 75.1(2) . . ?
O25 Mo6 Mn1 35.60(15) . . ?
O25 Mo6 O16 70.9(2) . . ?
O20 Mo7 Mn1 73.17(17) . . ?
O20 Mo7 O21 73.4(2) . . ?
O20 Mo7 O25 74.6(2) . . ?
O21 Mo7 Mn1 35.67(14) . . ?
O25 Mo7 Mn1 35.71(15) . . ?
O25 Mo7 O21 71.2(2) . . ?
O26 Mo7 Mn1 130.6(2) . . ?
O26 Mo7 O20 90.4(3) . . ?
O26 Mo7 O21 95.3(3) . . ?
O26 Mo7 O25 162.0(3) . . ?
O26 Mo7 O28 99.5(3) . . ?
O27 Mo7 Mn1 124.6(2) . . ?
O27 Mo7 O20 103.8(3) . . ?
O27 Mo7 O21 160.3(3) . . ?
O27 Mo7 O25 89.2(3) . . ?
O27 Mo7 O26 104.3(3) . . ?
O27 Mo7 O28 102.3(3) . . ?
O28 Mo7 Mn1 77.99(19) . . ?
O28 Mo7 O20 148.7(3) . . ?
O28 Mo7 O21 76.2(2) . . ?
O28 Mo7 O25 88.9(2) . . ?
O3 Mo8 Mn1 35.85(14) . . ?
O4 Mo8 Mn1 76.58(18) . . ?
O4 Mo8 O3 74.0(2) . . ?
O4 Mo8 O24 153.6(2) . . ?
O4 Mo8 O25 85.0(2) . . ?
O24 Mo8 Mn1 77.08(17) . . ?
O24 Mo8 O3 84.2(2) . . ?
O24 Mo8 O25 74.1(2) . . ?
O25 Mo8 Mn1 36.02(15) . . ?
O25 Mo8 O3 71.9(2) . . ?
O29 Mo8 Mn1 129.0(2) . . ?
O29 Mo8 O3 93.7(3) . . ?
O29 Mo8 O4 100.8(3) . . ?
O29 Mo8 O24 95.1(3) . . ?
O29 Mo8 O25 162.6(3) . . ?
O30 Mo8 Mn1 126.6(2) . . ?
O30 Mo8 O3 160.8(3) . . ?
O30 Mo8 O4 95.9(3) . . ?
O30 Mo8 O24 100.4(3) . . ?
O30 Mo8 O25 91.3(3) . . ?
O30 Mo8 O29 104.4(3) . . ?
Mn1 Mo9 Mo3 59.46(3) . . ?
O5 Mo9 Mn1 35.49(15) . . ?
O5 Mo9 Mo3 43.67(14) . . ?
O13 Mo9 Mn1 76.37(17) . . ?
O13 Mo9 Mo3 33.25(18) . . ?
O13 Mo9 O5 74.8(2) . . ?
O13 Mo9 O21 82.9(2) . . ?
O13 Mo9 O28 153.5(2) . . ?
O21 Mo9 Mn1 35.70(15) . . ?
O21 Mo9 Mo3 84.05(15) . . ?
O21 Mo9 O5 71.2(2) . . ?
O28 Mo9 Mn1 77.16(18) . . ?
O28 Mo9 Mo3 127.81(18) . . ?
O28 Mo9 O5 84.2(2) . . ?
O28 Mo9 O21 75.1(2) . . ?
O31 Mo9 Mn1 125.2(2) . . ?
O31 Mo9 Mo3 89.0(2) . . ?
O31 Mo9 O5 90.3(3) . . ?
O31 Mo9 O13 101.7(3) . . ?
O31 Mo9 O21 159.3(3) . . ?
O31 Mo9 O28 94.3(3) . . ?
O32 Mo9 Mn1 129.6(2) . . ?
O32 Mo9 Mo3 131.1(2) . . ?
O32 Mo9 O5 164.1(3) . . ?
O32 Mo9 O13 97.9(3) . . ?
O32 Mo9 O21 94.1(3) . . ?
O32 Mo9 O28 98.2(3) . . ?
O32 Mo9 O31 105.1(3) . . ?
Mn1 O3 Mo1 101.3(2) . . ?
Mn1 O3 Mo2 99.3(2) . . ?
Mn1 O3 Mo8 100.3(2) . . ?
Mo1 O3 Mo2 95.2(2) . . ?
Mo1 O3 Mo8 93.0(2) . . ?
Mo8 O3 Mo2 156.8(3) . . ?
Mo1 O4 Mo8 114.1(3) . . ?
Mn1 O5 Mo1 100.7(2) . . ?
Mn1 O5 Mo3 101.1(2) . . ?
Mn1 O5 Mo9 100.7(2) . . ?
Mo3 O5 Mo1 97.2(2) . . ?
Mo3 O5 Mo9 91.8(2) . . ?
Mo9 O5 Mo1 154.7(3) . . ?
Mo1 O6 Mo3 108.2(3) . . ?
Mo2 O6 Mo1 108.8(3) . . ?
Mo2 O6 Mo3 108.6(3) . . ?
Mo2 O9 Mo4 113.8(3) . . ?
Mn1 O10 Mo2 102.1(2) . . ?
Mn1 O10 Mo3 99.6(2) . . ?
Mn1 O10 Mo4 99.8(2) . . ?
Mo2 O10 Mo3 97.0(2) . . ?
Mo2 O10 Mo4 91.3(2) . . ?
Mo3 O10 Mo4 156.8(3) . . ?
Mo3 O13 Mo9 112.8(3) . . ?
Mn1 O16 Mo4 102.2(3) . . ?
Mn1 O16 Mo5 101.0(2) . . ?
Mn1 O16 Mo6 101.1(2) . . ?
Mo4 O16 Mo5 93.7(2) . . ?
Mo4 O16 Mo6 151.5(3) . . ?
Mo5 O16 Mo6 97.8(2) . . ?
Mo5 O17 Mo4 112.7(3) . . ?
Mo5 O20 Mo6 108.9(3) . . ?
Mo5 O20 Mo7 109.7(3) . . ?
Mo7 O20 Mo6 107.1(3) . . ?
Mn1 O21 Mo5 100.0(2) . . ?
Mn1 O21 Mo7 100.8(2) . . ?
Mn1 O21 Mo9 101.4(3) . . ?
Mo7 O21 Mo5 97.3(2) . . ?
Mo9 O21 Mo5 154.1(3) . . ?
Mo9 O21 Mo7 92.9(2) . . ?
Mo6 O24 Mo8 114.3(3) . . ?
Mn1 O25 Mo6 101.1(3) . . ?
Mn1 O25 Mo7 101.8(2) . . ?
Mn1 O25 Mo8 100.7(3) . . ?
Mo7 O25 Mo6 96.5(2) . . ?
Mo7 O25 Mo8 153.2(3) . . ?
Mo8 O25 Mo6 93.1(2) . . ?
Mo7 O28 Mo9 112.1(3) . . ?
C6 O33 Ho1 142.9(8) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Ho1 139.4(6) . . ?
C12 O36 H36A 109.5 . . ?
C3 N1 C1 118.8(13) . . ?
C7 N2 C9 120.5(10) . . ?
N1 C1 H1A 117.8 . . ?
N1 C1 C2 124.4(14) . . ?
C2 C1 H1A 117.8 . . ?
C1 C2 H2A 121.6 . . ?
C1 C2 C5 116.7(14) . . ?
C5 C2 H2A 121.6 . . ?
N1 C3 H3A 118.6 . . ?
N1 C3 C4 122.8(14) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.5(12) . . ?
C5 C4 H4A 120.7 . . ?
C2 C5 C6 122.0(12) . . ?
C4 C5 C2 118.6(12) . . ?
C4 C5 C6 119.4(11) . . ?
O33 C6 O34 127.3(12) . . ?
O33 C6 C5 116.8(12) . . ?
O34 C6 C5 116.0(11) . . ?
N2 C7 H7A 119.2 . . ?
N2 C7 C8 121.6(11) . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 H8A 120.1 . . ?
C7 C8 C11 119.7(12) . . ?
C11 C8 H8A 120.1 . . ?
N2 C9 H9A 119.8 . . ?
N2 C9 C10 120.5(11) . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 C9 120.1(10) . . ?
C11 C10 H10A 120.0 . . ?
C8 C11 C12 120.6(10) . . ?
C10 C11 C8 117.5(10) . . ?
C10 C11 C12 121.8(9) . . ?
O35 C12 C11 114.4(9) . . ?
O36 C12 O35 127.2(9) . . ?
O36 C12 C11 118.4(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.96 2.666(19) 143.8 4_456
O36 H36A O3W 0.82 1.90 2.684(10) 161.0 .

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1515498'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_2                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      64.51 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact O1 .. O6W .. 2.65 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.65-2.84 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 Mn2 Mo18 N4 O76 Pr2, 12(O), 8(N)'
_chemical_formula_sum            'C24 H82 Mn2 Mo18 N12 O88 Pr2'
_chemical_formula_weight         4065.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4310(5)
_cell_length_b                   12.6785(6)
_cell_length_c                   19.1442(9)
_cell_angle_alpha                72.9560(10)
_cell_angle_beta                 82.0200(10)
_cell_angle_gamma                89.2550(10)
_cell_volume                     2396.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.260
_cell_measurement_theta_min      2.280
_exptl_absorpt_coefficient_mu    3.642
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
Thanks to the large structure of 2 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O6W-O8W and N6  
are refined isostropicallly. 637 parameters and
 1 restraint is used in the refinement.  
;
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12283
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7008
_reflns_number_total             8336
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.961
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+2.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0871
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-O6W_$2
 2.8 with sigma of 0.01
3. Others
 Fixed Uiso: O6W(0.0945) O7W(0.09508)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O33(H33A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.27510(8) 0.56310(7) 0.26269(5) 0.01367(19) Uani 1 d . . .
Pr1 Pr 0.51516(3) 0.17038(3) 0.413629(19) 0.02061(10) Uani 1 d . . .
Mo1 Mo -0.00600(5) 0.64668(5) 0.31256(3) 0.02359(14) Uani 1 d . . .
Mo2 Mo 0.24998(5) 0.79423(4) 0.29728(3) 0.01984(13) Uani 1 d . . .
Mo3 Mo 0.29858(5) 0.77750(4) 0.12444(3) 0.02024(13) Uani 1 d . . .
Mo4 Mo 0.53576(5) 0.71152(4) 0.23017(3) 0.01951(13) Uani 1 d . . .
Mo5 Mo 0.48161(5) 0.50409(4) 0.37521(3) 0.01693(13) Uani 1 d . . .
Mo6 Mo 0.21129(5) 0.36640(4) 0.40855(3) 0.01568(12) Uani 1 d . . .
Mo7 Mo 0.31670(5) 0.32421(4) 0.24528(3) 0.01551(12) Uani 1 d . . .
Mo8 Mo 0.01918(5) 0.41375(4) 0.27788(3) 0.01839(13) Uani 1 d . . .
Mo9 Mo 0.34527(5) 0.53652(4) 0.10165(3) 0.01987(13) Uani 1 d . . .
O1W O 0.4839(5) 0.1905(4) 0.5379(3) 0.0442(14) Uani 1 d . . D
O2W O 0.6967(5) 0.2571(4) 0.3126(3) 0.0334(11) Uani 1 d . . .
O3W O 0.2199(6) 0.6246(5) 0.5037(3) 0.0539(15) Uani 1 d . . .
O4W O 0.6781(5) 0.4376(4) 0.1923(3) 0.0420(13) Uani 1 d . . .
O5W O 0.6936(6) 0.7338(6) -0.0025(3) 0.0554(16) Uani 1 d . . .
O6W O 0.7436(7) 0.7705(7) -0.6053(4) 0.094 Uiso 1 d . . D
O7W O 0.8861(8) 0.8514(7) 0.1154(5) 0.095 Uiso 1 d . . .
O8W O 0.8613(12) 0.4420(10) 0.0708(7) 0.155(4) Uiso 1 d . . .
O1 O -0.0775(5) 0.7633(4) 0.2679(3) 0.0387(12) Uani 1 d . . .
O2 O -0.1144(5) 0.5835(4) 0.3886(3) 0.0353(12) Uani 1 d . . .
O3 O -0.0388(4) 0.5586(4) 0.2475(2) 0.0253(10) Uani 1 d . . .
O4 O 0.1298(4) 0.5050(3) 0.3356(2) 0.0176(9) Uani 1 d . . .
O5 O 0.1807(4) 0.6928(3) 0.2329(2) 0.0182(9) Uani 1 d . . .
O6 O 0.1121(4) 0.7103(4) 0.3628(2) 0.0251(10) Uani 1 d . . .
O7 O 0.1757(5) 0.9128(4) 0.2564(3) 0.0305(11) Uani 1 d . . .
O8 O 0.3368(5) 0.8293(4) 0.3575(2) 0.0307(11) Uani 1 d . . .
O9 O 0.3869(4) 0.8163(3) 0.2040(2) 0.0204(9) Uani 1 d . . .
O10 O 0.3665(4) 0.6385(3) 0.3136(2) 0.0181(9) Uani 1 d . . .
O11 O 0.1811(5) 0.8726(4) 0.1093(3) 0.0341(12) Uani 1 d . . .
O12 O 0.4267(5) 0.8357(4) 0.0586(2) 0.0316(11) Uani 1 d . . .
O13 O 0.2400(4) 0.6691(3) 0.0853(2) 0.0233(10) Uani 1 d . . .
O14 O 0.3980(4) 0.6251(3) 0.1790(2) 0.0177(9) Uani 1 d . . .
O15 O 0.6357(4) 0.7371(4) 0.1472(2) 0.0319(11) Uani 1 d . . .
O16 O 0.5973(5) 0.7912(4) 0.2755(3) 0.0345(12) Uani 1 d . . .
O17 O 0.5897(4) 0.5691(3) 0.2813(2) 0.0216(9) Uani 1 d . . .
O18 O 0.5349(5) 0.5794(4) 0.4256(2) 0.0302(11) Uani 1 d . . .
O19 O 0.5500(4) 0.3756(3) 0.4026(2) 0.0251(10) Uani 1 d . . .
O20 O 0.3105(4) 0.4627(3) 0.4376(2) 0.0212(9) Uani 1 d . . .
O21 O 0.3611(4) 0.4367(3) 0.3090(2) 0.0145(8) Uani 1 d . . .
O22 O 0.0733(4) 0.3454(4) 0.4694(2) 0.0258(10) Uani 1 d . . .
O23 O 0.2976(4) 0.2465(3) 0.4357(2) 0.0212(9) Uani 1 d . . .
O24 O 0.1586(4) 0.3113(3) 0.3242(2) 0.0163(9) Uani 1 d . . .
O25 O 0.4300(4) 0.4098(3) 0.1645(2) 0.0213(9) Uani 1 d . . .
O26 O 0.4176(4) 0.2320(3) 0.2977(2) 0.0227(10) Uani 1 d . . .
O27 O 0.2390(4) 0.2474(4) 0.2038(2) 0.0254(10) Uani 1 d . . .
O28 O 0.2123(4) 0.4763(3) 0.2083(2) 0.0163(9) Uani 1 d . . .
O29 O -0.0151(4) 0.3573(4) 0.2122(2) 0.0310(11) Uani 1 d . . .
O30 O -0.0947(4) 0.3548(4) 0.3527(2) 0.0268(10) Uani 1 d . . .
O31 O 0.2564(5) 0.4685(4) 0.0590(3) 0.0336(12) Uani 1 d . . .
O32 O 0.4783(5) 0.5883(4) 0.0400(2) 0.0325(11) Uani 1 d . . .
O33 O 0.7823(5) 0.0243(5) 0.2785(3) 0.0428(13) Uani 1 d . . .
H33A H 0.8113 0.0020 0.3178 0.064 Uiso 1 calc . . R
O34 O 0.5969(5) 0.0351(4) 0.3528(2) 0.0311(11) Uani 1 d . . .
O35 O 0.6317(4) -0.0068(4) 0.5306(3) 0.0329(11) Uani 1 d . . .
O36 O 0.7245(5) 0.1508(4) 0.4614(3) 0.0368(12) Uani 1 d . . .
N1 N 0.4758(7) 0.1667(6) 0.1025(4) 0.0447(17) Uani 1 d . . .
N2 N 1.0482(5) 0.0128(5) 0.6268(3) 0.0298(13) Uani 1 d . . .
N3 N 1.0595(8) 0.2640(10) 0.0920(5) 0.086(3) Uani 1 d . . .
N4 N 0.6679(9) 0.9667(6) 0.0441(5) 0.078(3) Uani 1 d . . .
N5 N 0.9679(10) 0.6678(11) 0.0850(7) 0.135(5) Uani 1 d . . .
N6 N 0.9869(9) 1.0338(8) 0.1670(5) 0.078(3) Uiso 1 d . . .
C1 C 0.4779(7) 0.0484(6) 0.2211(4) 0.0344(17) Uani 1 d . . .
H1A H 0.4363 -0.0057 0.2618 0.041 Uiso 1 calc . . R
C2 C 0.4189(8) 0.0878(6) 0.1602(4) 0.0394(18) Uani 1 d . . .
H2A H 0.3378 0.0594 0.1588 0.047 Uiso 1 calc . . R
C3 C 0.5949(9) 0.2060(7) 0.1020(4) 0.051(2) Uani 1 d . . .
H3A H 0.6337 0.2603 0.0606 0.061 Uiso 1 calc . . R
C4 C 0.6584(8) 0.1686(7) 0.1598(4) 0.047(2) Uani 1 d . . .
H4A H 0.7415 0.1957 0.1583 0.056 Uiso 1 calc . . R
C5 C 0.5996(7) 0.0882(6) 0.2229(4) 0.0287(15) Uani 1 d . . .
C6 C 0.6650(7) 0.0456(5) 0.2908(4) 0.0298(16) Uani 1 d . . .
C7 C 0.8423(6) -0.0465(5) 0.6157(4) 0.0276(15) Uani 1 d . . .
H7A H 0.7731 -0.0973 0.6327 0.033 Uiso 1 calc . . R
C8 C 0.9472(7) -0.0594(6) 0.6524(4) 0.0347(17) Uani 1 d . . .
H8A H 0.9488 -0.1180 0.6950 0.042 Uiso 1 calc . . R
C9 C 1.0485(7) 0.0986(6) 0.5665(4) 0.0330(17) Uani 1 d . . .
H9A H 1.1197 0.1473 0.5503 0.040 Uiso 1 calc . . R
C10 C 0.9448(6) 0.1156(5) 0.5284(4) 0.0259(15) Uani 1 d . . .
H10A H 0.9446 0.1755 0.4864 0.031 Uiso 1 calc . . R
C11 C 0.8385(6) 0.0405(5) 0.5541(3) 0.0190(13) Uani 1 d . . .
C12 C 0.7224(6) 0.0618(5) 0.5127(3) 0.0218(14) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo2 3.1881(10) . ?
Mn1 Mo3 3.1739(10) . ?
Mn1 Mo5 3.1846(10) . ?
Mn1 Mo6 3.1471(10) . ?
Mn1 Mo7 3.1607(10) . ?
Mn1 Mo9 3.1827(10) . ?
Mn1 O4 1.904(4) . ?
Mn1 O5 1.888(4) . ?
Mn1 O10 1.897(4) . ?
Mn1 O14 1.883(4) . ?
Mn1 O21 1.873(4) . ?
Mn1 O28 1.898(4) . ?
Pr1 O1W 2.443(5) . ?
Pr1 O2W 2.515(5) . ?
Pr1 O19 2.574(4) . ?
Pr1 O23 2.485(4) . ?
Pr1 O26 2.483(4) . ?
Pr1 O34 2.425(5) . ?
Pr1 O35 2.473(4) 2_656 ?
Pr1 O36 2.465(4) . ?
Mo1 Mo2 3.2104(8) . ?
Mo1 Mo8 3.2112(8) . ?
Mo1 O1 1.698(5) . ?
Mo1 O2 1.710(5) . ?
Mo1 O3 1.964(4) . ?
Mo1 O4 2.252(4) . ?
Mo1 O5 2.268(4) . ?
Mo1 O6 1.975(4) . ?
Mo2 O5 2.212(4) . ?
Mo2 O6 1.879(4) . ?
Mo2 O7 1.708(5) . ?
Mo2 O8 1.717(4) . ?
Mo2 O9 2.077(4) . ?
Mo2 O10 2.271(4) . ?
Mo3 O5 2.235(4) . ?
Mo3 O9 2.062(4) . ?
Mo3 O11 1.701(5) . ?
Mo3 O12 1.712(4) . ?
Mo3 O13 1.891(4) . ?
Mo3 O14 2.229(4) . ?
Mo4 Mo5 3.2042(7) . ?
Mo4 O9 2.049(4) . ?
Mo4 O10 2.218(4) . ?
Mo4 O14 2.299(4) . ?
Mo4 O15 1.722(4) . ?
Mo4 O16 1.694(4) . ?
Mo4 O17 1.904(4) . ?
Mo5 O10 2.213(4) . ?
Mo5 O17 1.942(4) . ?
Mo5 O18 1.688(4) . ?
Mo5 O19 1.735(4) . ?
Mo5 O20 1.988(4) . ?
Mo5 O21 2.241(4) . ?
Mo6 O4 2.148(4) . ?
Mo6 O20 1.861(4) . ?
Mo6 O21 2.254(4) . ?
Mo6 O22 1.691(4) . ?
Mo6 O23 1.739(4) . ?
Mo6 O24 2.077(4) . ?
Mo7 Mo9 3.2171(7) . ?
Mo7 O21 2.221(4) . ?
Mo7 O24 2.049(4) . ?
Mo7 O25 1.873(4) . ?
Mo7 O26 1.748(4) . ?
Mo7 O27 1.699(4) . ?
Mo7 O28 2.182(4) . ?
Mo8 O3 1.876(4) . ?
Mo8 O4 2.243(4) . ?
Mo8 O24 2.055(4) . ?
Mo8 O28 2.267(4) . ?
Mo8 O29 1.697(4) . ?
Mo8 O30 1.716(4) . ?
Mo9 O13 1.967(4) . ?
Mo9 O14 2.230(4) . ?
Mo9 O25 1.983(4) . ?
Mo9 O28 2.237(4) . ?
Mo9 O31 1.707(4) . ?
Mo9 O32 1.692(5) . ?
O33 H33A 0.8200 . ?
O33 C6 1.254(8) . ?
O34 C6 1.268(8) . ?
O35 Pr1 2.473(4) 2_656 ?
O35 C12 1.235(7) . ?
O36 C12 1.258(8) . ?
N1 C2 1.326(10) . ?
N1 C3 1.341(10) . ?
N2 C8 1.345(9) . ?
N2 C9 1.334(9) . ?
C1 H1A 0.9300 . ?
C1 C2 1.356(10) . ?
C1 C5 1.380(10) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C4 1.333(11) . ?
C4 H4A 0.9300 . ?
C4 C5 1.401(10) . ?
C5 C6 1.507(10) . ?
C7 H7A 0.9300 . ?
C7 C8 1.363(9) . ?
C7 C11 1.363(9) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.367(9) . ?
C10 H10A 0.9300 . ?
C10 C11 1.407(8) . ?
C11 C12 1.517(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
Mo3 Mn1 Mo2 63.46(2) . . ?
Mo3 Mn1 Mo5 123.34(3) . . ?
Mo3 Mn1 Mo9 61.12(2) . . ?
Mo5 Mn1 Mo2 86.73(2) . . ?
Mo6 Mn1 Mo2 110.72(3) . . ?
Mo6 Mn1 Mo3 170.97(3) . . ?
Mo6 Mn1 Mo5 61.17(2) . . ?
Mo6 Mn1 Mo7 64.32(2) . . ?
Mo6 Mn1 Mo9 124.89(3) . . ?
Mo7 Mn1 Mo2 173.17(3) . . ?
Mo7 Mn1 Mo3 122.06(3) . . ?
Mo7 Mn1 Mo5 86.67(2) . . ?
Mo7 Mn1 Mo9 60.95(2) . . ?
Mo9 Mn1 Mo2 124.35(3) . . ?
Mo9 Mn1 Mo5 120.00(3) . . ?
O4 Mn1 Mo2 90.25(12) . . ?
O4 Mn1 Mo3 129.39(13) . . ?
O4 Mn1 Mo5 94.91(12) . . ?
O4 Mn1 Mo6 41.92(12) . . ?
O4 Mn1 Mo7 88.57(12) . . ?
O4 Mn1 Mo9 129.40(12) . . ?
O5 Mn1 Mo2 42.79(12) . . ?
O5 Mn1 Mo3 43.83(12) . . ?
O5 Mn1 Mo5 129.52(12) . . ?
O5 Mn1 Mo6 127.15(12) . . ?
O5 Mn1 Mo7 143.78(13) . . ?
O5 Mn1 Mo9 95.37(12) . . ?
O5 Mn1 O4 87.03(17) . . ?
O5 Mn1 O10 87.01(17) . . ?
O5 Mn1 O28 101.20(18) . . ?
O10 Mn1 Mo2 44.64(12) . . ?
O10 Mn1 Mo3 89.94(12) . . ?
O10 Mn1 Mo5 42.96(12) . . ?
O10 Mn1 Mo6 89.87(12) . . ?
O10 Mn1 Mo7 129.09(13) . . ?
O10 Mn1 Mo9 130.13(13) . . ?
O10 Mn1 O4 100.46(17) . . ?
O10 Mn1 O28 169.81(18) . . ?
O14 Mn1 Mo2 90.90(12) . . ?
O14 Mn1 Mo3 43.62(12) . . ?
O14 Mn1 Mo5 94.93(13) . . ?
O14 Mn1 Mo6 145.36(13) . . ?
O14 Mn1 Mo7 91.41(12) . . ?
O14 Mn1 Mo9 43.45(12) . . ?
O14 Mn1 O4 170.14(17) . . ?
O14 Mn1 O5 87.17(17) . . ?
O14 Mn1 O10 87.19(17) . . ?
O14 Mn1 O28 87.20(17) . . ?
O21 Mn1 Mo2 129.54(12) . . ?
O21 Mn1 Mo3 143.95(12) . . ?
O21 Mn1 Mo5 43.67(11) . . ?
O21 Mn1 Mo6 45.02(12) . . ?
O21 Mn1 Mo7 43.66(11) . . ?
O21 Mn1 Mo9 94.73(12) . . ?
O21 Mn1 O4 86.42(17) . . ?
O21 Mn1 O5 169.90(17) . . ?
O21 Mn1 O10 86.63(17) . . ?
O21 Mn1 O14 100.34(18) . . ?
O21 Mn1 O28 86.02(17) . . ?
O28 Mn1 Mo2 143.98(13) . . ?
O28 Mn1 Mo3 91.86(12) . . ?
O28 Mn1 Mo5 129.28(13) . . ?
O28 Mn1 Mo6 89.92(12) . . ?
O28 Mn1 Mo7 42.61(12) . . ?
O28 Mn1 Mo9 43.75(12) . . ?
O28 Mn1 O4 86.12(17) . . ?
O1W Pr1 O2W 125.91(17) . . ?
O1W Pr1 O19 71.83(16) . . ?
O1W Pr1 O23 71.58(15) . . ?
O1W Pr1 O26 139.51(16) . . ?
O1W Pr1 O35 84.34(17) . 2_656 ?
O1W Pr1 O36 70.77(17) . . ?
O2W Pr1 O19 68.93(15) . . ?
O23 Pr1 O2W 126.89(15) . . ?
O23 Pr1 O19 72.93(13) . . ?
O26 Pr1 O2W 73.61(15) . . ?
O26 Pr1 O19 87.53(13) . . ?
O26 Pr1 O23 69.14(13) . . ?
O34 Pr1 O1W 138.32(17) . . ?
O34 Pr1 O2W 70.71(16) . . ?
O34 Pr1 O19 139.56(15) . . ?
O34 Pr1 O23 133.48(15) . . ?
O34 Pr1 O26 78.88(15) . . ?
O34 Pr1 O35 74.91(16) . 2_656 ?
O34 Pr1 O36 84.71(17) . . ?
O35 Pr1 O2W 145.18(16) 2_656 . ?
O35 Pr1 O19 144.70(15) 2_656 . ?
O35 Pr1 O23 75.04(15) 2_656 . ?
O35 Pr1 O26 94.71(15) 2_656 . ?
O36 Pr1 O2W 69.15(15) . . ?
O36 Pr1 O19 83.47(15) . . ?
O36 Pr1 O23 140.18(16) . . ?
O36 Pr1 O26 142.48(15) . . ?
O36 Pr1 O35 113.31(16) . 2_656 ?
Mo2 Mo1 Mn1 59.45(2) . . ?
Mo2 Mo1 Mo8 119.60(2) . . ?
Mo8 Mo1 Mn1 60.16(2) . . ?
O1 Mo1 Mn1 126.70(17) . . ?
O1 Mo1 Mo2 88.14(17) . . ?
O1 Mo1 Mo8 129.55(18) . . ?
O1 Mo1 O2 105.7(2) . . ?
O1 Mo1 O3 97.2(2) . . ?
O1 Mo1 O4 161.1(2) . . ?
O1 Mo1 O5 91.9(2) . . ?
O1 Mo1 O6 99.7(2) . . ?
O2 Mo1 Mn1 127.58(17) . . ?
O2 Mo1 Mo2 130.25(17) . . ?
O2 Mo1 Mo8 87.96(16) . . ?
O2 Mo1 O3 99.8(2) . . ?
O2 Mo1 O4 92.41(19) . . ?
O2 Mo1 O5 161.6(2) . . ?
O2 Mo1 O6 97.6(2) . . ?
O3 Mo1 Mn1 75.62(13) . . ?
O3 Mo1 Mo2 126.14(13) . . ?
O3 Mo1 Mo8 32.40(12) . . ?
O3 Mo1 O4 74.19(16) . . ?
O3 Mo1 O5 82.63(16) . . ?
O3 Mo1 O6 151.44(18) . . ?
O4 Mo1 Mn1 35.46(10) . . ?
O4 Mo1 Mo2 83.90(10) . . ?
O4 Mo1 Mo8 44.29(10) . . ?
O4 Mo1 O5 70.57(14) . . ?
O5 Mo1 Mn1 35.11(10) . . ?
O5 Mo1 Mo2 43.54(10) . . ?
O5 Mo1 Mo8 84.52(10) . . ?
O6 Mo1 Mn1 75.82(13) . . ?
O6 Mo1 Mo2 32.64(12) . . ?
O6 Mo1 Mo8 126.90(13) . . ?
O6 Mo1 O4 82.64(16) . . ?
O6 Mo1 O5 73.95(16) . . ?
Mn1 Mo2 Mo1 60.42(2) . . ?
O5 Mo2 Mn1 35.43(10) . . ?
O5 Mo2 Mo1 44.93(10) . . ?
O5 Mo2 O10 71.04(14) . . ?
O6 Mo2 Mn1 77.75(13) . . ?
O6 Mo2 Mo1 34.54(13) . . ?
O6 Mo2 O5 77.09(16) . . ?
O6 Mo2 O9 149.13(17) . . ?
O6 Mo2 O10 88.77(17) . . ?
O7 Mo2 Mn1 131.81(15) . . ?
O7 Mo2 Mo1 91.98(16) . . ?
O7 Mo2 O5 96.79(18) . . ?
O7 Mo2 O6 102.0(2) . . ?
O7 Mo2 O8 104.6(2) . . ?
O7 Mo2 O9 91.26(19) . . ?
O7 Mo2 O10 161.77(18) . . ?
O8 Mo2 Mn1 122.97(16) . . ?
O8 Mo2 Mo1 135.53(16) . . ?
O8 Mo2 O5 158.39(19) . . ?
O8 Mo2 O6 101.1(2) . . ?
O8 Mo2 O9 102.4(2) . . ?
O8 Mo2 O10 87.45(19) . . ?
O9 Mo2 Mn1 72.72(11) . . ?
O9 Mo2 Mo1 118.48(11) . . ?
O9 Mo2 O5 73.70(15) . . ?
O9 Mo2 O10 72.56(15) . . ?
O10 Mo2 Mn1 35.94(10) . . ?
O10 Mo2 Mo1 88.63(10) . . ?
O5 Mo3 Mn1 35.81(10) . . ?
O9 Mo3 Mn1 73.21(11) . . ?
O9 Mo3 O5 73.51(15) . . ?
O9 Mo3 O14 74.58(15) . . ?
O11 Mo3 Mn1 123.49(16) . . ?
O11 Mo3 O5 88.06(19) . . ?
O11 Mo3 O9 102.7(2) . . ?
O11 Mo3 O12 104.3(2) . . ?
O11 Mo3 O13 102.1(2) . . ?
O11 Mo3 O14 159.12(19) . . ?
O12 Mo3 Mn1 131.59(17) . . ?
O12 Mo3 O5 161.86(19) . . ?
O12 Mo3 O9 90.64(19) . . ?
O12 Mo3 O13 100.7(2) . . ?
O12 Mo3 O14 96.44(19) . . ?
O13 Mo3 Mn1 77.88(13) . . ?
O13 Mo3 O5 89.29(16) . . ?
O13 Mo3 O9 149.13(17) . . ?
O13 Mo3 O14 75.67(16) . . ?
O14 Mo3 Mn1 35.65(10) . . ?
O14 Mo3 O5 71.24(14) . . ?
Mo5 Mo4 Mn1 59.55(2) . . ?
O9 Mo4 Mn1 72.51(11) . . ?
O9 Mo4 Mo5 117.72(11) . . ?
O9 Mo4 O10 74.20(15) . . ?
O9 Mo4 O14 73.30(15) . . ?
O10 Mo4 Mn1 35.28(10) . . ?
O10 Mo4 Mo5 43.63(11) . . ?
O10 Mo4 O14 70.45(14) . . ?
O14 Mo4 Mn1 35.32(10) . . ?
O14 Mo4 Mo5 86.75(10) . . ?
O15 Mo4 Mn1 120.99(16) . . ?
O15 Mo4 Mo5 134.64(16) . . ?
O15 Mo4 O9 102.7(2) . . ?
O15 Mo4 O10 156.24(19) . . ?
O15 Mo4 O14 86.02(19) . . ?
O15 Mo4 O17 101.0(2) . . ?
O16 Mo4 Mn1 133.24(17) . . ?
O16 Mo4 Mo5 93.26(17) . . ?
O16 Mo4 O9 92.3(2) . . ?
O16 Mo4 O10 98.4(2) . . ?
O16 Mo4 O14 163.6(2) . . ?
O16 Mo4 O15 105.3(2) . . ?
O16 Mo4 O17 101.4(2) . . ?
O17 Mo4 Mn1 77.35(12) . . ?
O17 Mo4 Mo5 33.97(13) . . ?
O17 Mo4 O9 148.29(17) . . ?
O17 Mo4 O10 75.58(16) . . ?
O17 Mo4 O14 87.78(16) . . ?
Mn1 Mo5 Mo4 60.30(2) . . ?
O10 Mo5 Mn1 35.73(10) . . ?
O10 Mo5 Mo4 43.74(10) . . ?
O10 Mo5 O21 70.98(14) . . ?
O17 Mo5 Mn1 77.55(12) . . ?
O17 Mo5 Mo4 33.22(12) . . ?
O17 Mo5 O10 74.97(16) . . ?
O17 Mo5 O20 152.35(17) . . ?
O17 Mo5 O21 84.87(16) . . ?
O18 Mo5 Mn1 129.59(17) . . ?
O18 Mo5 Mo4 89.99(15) . . ?
O18 Mo5 O10 94.33(19) . . ?
O18 Mo5 O17 99.8(2) . . ?
O18 Mo5 O19 106.5(2) . . ?
O18 Mo5 O20 95.6(2) . . ?
O18 Mo5 O21 163.1(2) . . ?
O19 Mo5 Mn1 123.60(14) . . ?
O19 Mo5 Mo4 133.54(15) . . ?
O19 Mo5 O10 159.13(17) . . ?
O19 Mo5 O17 100.40(19) . . ?
O19 Mo5 O20 97.01(19) . . ?
O19 Mo5 O21 88.44(17) . . ?
O20 Mo5 Mn1 74.93(12) . . ?
O20 Mo5 Mo4 124.84(12) . . ?
O20 Mo5 O10 81.11(16) . . ?
O20 Mo5 O21 74.26(15) . . ?
O21 Mo5 Mn1 35.25(10) . . ?
O21 Mo5 Mo4 85.08(10) . . ?
O4 Mo6 Mn1 36.33(10) . . ?
O4 Mo6 O21 71.93(14) . . ?
O20 Mo6 Mn1 77.35(13) . . ?
O20 Mo6 O4 89.71(17) . . ?
O20 Mo6 O21 76.31(16) . . ?
O20 Mo6 O24 148.75(17) . . ?
O21 Mo6 Mn1 36.01(10) . . ?
O22 Mo6 Mn1 126.78(15) . . ?
O22 Mo6 O4 90.79(18) . . ?
O22 Mo6 O20 104.0(2) . . ?
O22 Mo6 O21 162.71(18) . . ?
O22 Mo6 O23 105.3(2) . . ?
O22 Mo6 O24 102.61(18) . . ?
O23 Mo6 Mn1 127.16(14) . . ?
O23 Mo6 O4 158.39(17) . . ?
O23 Mo6 O20 99.93(19) . . ?
O23 Mo6 O21 91.48(17) . . ?
O23 Mo6 O24 88.40(17) . . ?
O24 Mo6 Mn1 73.73(11) . . ?
O24 Mo6 O4 73.86(15) . . ?
O24 Mo6 O21 73.39(14) . . ?
Mn1 Mo7 Mo9 59.86(2) . . ?
O21 Mo7 Mn1 35.61(10) . . ?
O21 Mo7 Mo9 87.34(10) . . ?
O24 Mo7 Mn1 73.71(11) . . ?
O24 Mo7 Mo9 118.34(11) . . ?
O24 Mo7 O21 74.62(14) . . ?
O24 Mo7 O28 74.53(15) . . ?
O25 Mo7 Mn1 78.48(13) . . ?
O25 Mo7 Mo9 34.56(13) . . ?
O25 Mo7 O21 88.90(16) . . ?
O25 Mo7 O24 150.24(17) . . ?
O25 Mo7 O28 76.80(16) . . ?
O26 Mo7 Mn1 121.09(14) . . ?
O26 Mo7 Mo9 138.13(14) . . ?
O26 Mo7 O21 85.59(17) . . ?
O26 Mo7 O24 99.31(18) . . ?
O26 Mo7 O25 104.02(19) . . ?
O26 Mo7 O28 157.07(17) . . ?
O27 Mo7 Mn1 133.21(15) . . ?
O27 Mo7 Mo9 92.91(15) . . ?
O27 Mo7 O21 163.68(18) . . ?
O27 Mo7 O24 91.02(18) . . ?
O27 Mo7 O25 100.5(2) . . ?
O27 Mo7 O26 104.7(2) . . ?
O27 Mo7 O28 97.55(18) . . ?
O28 Mo7 Mn1 36.07(10) . . ?
O28 Mo7 Mo9 43.96(10) . . ?
O28 Mo7 O21 71.49(14) . . ?
Mo1 Mo8 Mn1 60.05(2) . . ?
O3 Mo8 Mn1 76.50(13) . . ?
O3 Mo8 Mo1 34.14(13) . . ?
O3 Mo8 O4 76.05(17) . . ?
O3 Mo8 O24 146.88(17) . . ?
O3 Mo8 O28 87.96(17) . . ?
O4 Mo8 Mn1 35.34(10) . . ?
O4 Mo8 Mo1 44.52(10) . . ?
O4 Mo8 O28 70.29(13) . . ?
O24 Mo8 Mn1 72.16(10) . . ?
O24 Mo8 Mo1 116.57(11) . . ?
O24 Mo8 O4 72.27(15) . . ?
O24 Mo8 O28 72.60(15) . . ?
O28 Mo8 Mn1 35.31(9) . . ?
O28 Mo8 Mo1 88.12(10) . . ?
O29 Mo8 Mn1 124.10(16) . . ?
O29 Mo8 Mo1 138.48(17) . . ?
O29 Mo8 O3 104.4(2) . . ?
O29 Mo8 O4 159.32(19) . . ?
O29 Mo8 O24 101.9(2) . . ?
O29 Mo8 O28 89.03(18) . . ?
O29 Mo8 O30 104.2(2) . . ?
O30 Mo8 Mn1 130.86(14) . . ?
O30 Mo8 Mo1 90.55(15) . . ?
O30 Mo8 O3 101.4(2) . . ?
O30 Mo8 O4 95.80(18) . . ?
O30 Mo8 O24 91.24(19) . . ?
O30 Mo8 O28 161.07(18) . . ?
Mn1 Mo9 Mo7 59.19(2) . . ?
O13 Mo9 Mn1 76.76(12) . . ?
O13 Mo9 Mo7 127.26(12) . . ?
O13 Mo9 O14 74.22(16) . . ?
O13 Mo9 O25 153.33(17) . . ?
O13 Mo9 O28 84.72(16) . . ?
O14 Mo9 Mn1 35.49(10) . . ?
O14 Mo9 Mo7 84.02(10) . . ?
O14 Mo9 O28 71.41(14) . . ?
O25 Mo9 Mn1 76.58(12) . . ?
O25 Mo9 Mo7 32.39(12) . . ?
O25 Mo9 O14 84.30(16) . . ?
O25 Mo9 O28 73.40(15) . . ?
O28 Mo9 Mn1 35.92(10) . . ?
O28 Mo9 Mo7 42.62(10) . . ?
O31 Mo9 Mn1 127.39(17) . . ?
O31 Mo9 Mo7 89.84(16) . . ?
O31 Mo9 O13 95.8(2) . . ?
O31 Mo9 O14 161.2(2) . . ?
O31 Mo9 O25 99.9(2) . . ?
O31 Mo9 O28 92.07(19) . . ?
O32 Mo9 Mn1 127.01(16) . . ?
O32 Mo9 Mo7 129.17(17) . . ?
O32 Mo9 O13 99.5(2) . . ?
O32 Mo9 O14 91.98(19) . . ?
O32 Mo9 O25 96.8(2) . . ?
O32 Mo9 O28 161.19(19) . . ?
O32 Mo9 O31 105.6(2) . . ?
Mo8 O3 Mo1 113.5(2) . . ?
Mn1 O4 Mo1 101.23(17) . . ?
Mn1 O4 Mo6 101.75(18) . . ?
Mn1 O4 Mo8 101.71(17) . . ?
Mo6 O4 Mo1 152.46(19) . . ?
Mo6 O4 Mo8 98.78(16) . . ?
Mo8 O4 Mo1 91.20(15) . . ?
Mn1 O5 Mo1 101.17(17) . . ?
Mn1 O5 Mo2 101.78(18) . . ?
Mn1 O5 Mo3 100.36(17) . . ?
Mo2 O5 Mo1 91.53(14) . . ?
Mo2 O5 Mo3 97.59(15) . . ?
Mo3 O5 Mo1 154.3(2) . . ?
Mo2 O6 Mo1 112.8(2) . . ?
Mo3 O9 Mo2 107.87(18) . . ?
Mo4 O9 Mo2 108.98(18) . . ?
Mo4 O9 Mo3 109.42(19) . . ?
Mn1 O10 Mo2 99.43(17) . . ?
Mn1 O10 Mo4 102.23(17) . . ?
Mn1 O10 Mo5 101.31(17) . . ?
Mo4 O10 Mo2 96.88(15) . . ?
Mo5 O10 Mo2 154.77(19) . . ?
Mo5 O10 Mo4 92.63(15) . . ?
Mo3 O13 Mo9 113.8(2) . . ?
Mn1 O14 Mo3 100.73(17) . . ?
Mn1 O14 Mo4 99.76(17) . . ?
Mn1 O14 Mo9 101.06(17) . . ?
Mo3 O14 Mo4 95.66(15) . . ?
Mo3 O14 Mo9 92.91(15) . . ?
Mo9 O14 Mo4 155.56(19) . . ?
Mo4 O17 Mo5 112.8(2) . . ?
Mo5 O19 Pr1 143.0(2) . . ?
Mo6 O20 Mo5 113.6(2) . . ?
Mn1 O21 Mo5 101.08(16) . . ?
Mn1 O21 Mo6 98.97(17) . . ?
Mn1 O21 Mo7 100.73(16) . . ?
Mo5 O21 Mo6 91.59(14) . . ?
Mo7 O21 Mo5 154.8(2) . . ?
Mo7 O21 Mo6 97.25(14) . . ?
Mo6 O23 Pr1 141.6(2) . . ?
Mo7 O24 Mo6 108.94(17) . . ?
Mo7 O24 Mo8 108.50(17) . . ?
Mo8 O24 Mo6 107.56(18) . . ?
Mo7 O25 Mo9 113.0(2) . . ?
Mo7 O26 Pr1 147.5(2) . . ?
Mn1 O28 Mo7 101.32(17) . . ?
Mn1 O28 Mo8 101.04(17) . . ?
Mn1 O28 Mo9 100.33(17) . . ?
Mo7 O28 Mo8 96.94(15) . . ?
Mo7 O28 Mo9 93.42(15) . . ?
Mo9 O28 Mo8 153.87(18) . . ?
C6 O33 H33A 109.5 . . ?
C6 O34 Pr1 131.6(4) . . ?
C12 O35 Pr1 166.3(4) . 2_656 ?
C12 O36 Pr1 109.2(4) . . ?
C2 N1 C3 120.9(7) . . ?
C9 N2 C8 121.8(6) . . ?
C2 C1 H1A 119.9 . . ?
C2 C1 C5 120.2(7) . . ?
C5 C1 H1A 119.9 . . ?
N1 C2 C1 120.5(7) . . ?
N1 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
N1 C3 H3A 119.4 . . ?
C4 C3 N1 121.2(8) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4A 120.1 . . ?
C3 C4 C5 119.7(8) . . ?
C5 C4 H4A 120.1 . . ?
C1 C5 C4 117.6(7) . . ?
C1 C5 C6 120.4(6) . . ?
C4 C5 C6 122.0(7) . . ?
O33 C6 O34 127.6(7) . . ?
O33 C6 C5 115.0(6) . . ?
O34 C6 C5 117.4(6) . . ?
C8 C7 H7A 119.9 . . ?
C8 C7 C11 120.2(6) . . ?
C11 C7 H7A 119.9 . . ?
N2 C8 C7 119.8(6) . . ?
N2 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
N2 C9 H9A 119.8 . . ?
N2 C9 C10 120.5(6) . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 H10A 120.7 . . ?
C9 C10 C11 118.5(6) . . ?
C11 C10 H10A 120.7 . . ?
C7 C11 C10 119.2(6) . . ?
C7 C11 C12 122.6(6) . . ?
C10 C11 C12 118.2(5) . . ?
O35 C12 O36 123.6(6) . . ?
O35 C12 C11 119.6(6) . . ?
O36 C12 C11 116.8(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O33 H33A N2 0.82 1.90 2.646(7) 150.4 2_756

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1515500'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_4                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.29 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_4                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.82 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.66-2.88 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 N2 O10 Sm, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Mn Mo9 N5 O49 Sm'
_chemical_formula_weight         2115.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0792(9)
_cell_length_b                   22.8325(10)
_cell_length_c                   24.3310(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10599.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.62
_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_T_max  0.6224
_exptl_absorpt_correction_T_min  0.3086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8096
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
Thanks to the large structure of 4 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52019
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7972
_reflns_number_total             9280
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.091
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.000103(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+23.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0757
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43283(4) 0.26365(3) 0.37752(3) 0.01709(15) Uani 1 d . . .
Sm1 Sm 0.282117(13) 0.290906(12) 0.632235(10) 0.02344(8) Uani 1 d . . .
Mo1 Mo 0.51464(2) 0.146771(19) 0.344979(18) 0.02509(11) Uani 1 d . . .
Mo2 Mo 0.33990(2) 0.151730(19) 0.346335(18) 0.02313(10) Uani 1 d . . .
Mo3 Mo 0.42871(2) 0.159730(19) 0.464513(18) 0.02496(11) Uani 1 d . . .
Mo4 Mo 0.26544(2) 0.27081(2) 0.386142(17) 0.02348(11) Uani 1 d . . .
Mo5 Mo 0.36131(2) 0.37938(2) 0.424790(19) 0.02670(11) Uani 1 d . . .
Mo6 Mo 0.41648(2) 0.371639(19) 0.293690(18) 0.02461(11) Uani 1 d . . .
Mo7 Mo 0.53352(2) 0.374173(18) 0.395066(17) 0.02191(10) Uani 1 d . . .
Mo8 Mo 0.50382(2) 0.25520(2) 0.259240(17) 0.02318(10) Uani 1 d . . .
Mo9 Mo 0.53152(2) 0.268943(19) 0.483810(17) 0.02213(10) Uani 1 d . . .
O1W O 0.2374(2) 0.2686(3) 0.54113(17) 0.0638(15) Uani 1 d . . .
O2W O 0.3760(2) 0.31106(19) 0.56649(17) 0.0473(11) Uani 1 d . . .
O3W O 0.2514(3) 0.3871(2) 0.59237(19) 0.0583(13) Uani 1 d . . .
O4W O 0.29913(18) 0.24273(16) 0.72135(13) 0.0277(8) Uani 1 d . . .
O5W O 0.36958(19) 0.35575(17) 0.67702(15) 0.0342(9) Uani 1 d . . .
O6W O 0.17147(17) 0.24200(17) 0.64435(15) 0.0311(8) Uani 1 d . . .
O7W O 0.3082(3) -0.0157(2) 0.2377(2) 0.0700(15) Uani 1 d . . .
O8W O 0.5563(3) 0.5190(2) 0.2845(2) 0.0630(14) Uani 1 d . . .
O9W O 0.6959(6) 0.3678(5) 0.5016(4) 0.160(4) Uiso 1 d . . .
O10W O 0.7308(6) 0.4582(5) 0.4278(5) 0.171(4) Uiso 1 d . . .
O11W O 0.3210(3) -0.0321(3) 0.3489(3) 0.0829(18) Uani 1 d . . .
O12W O 0.1992(2) 0.3608(2) 0.2329(2) 0.0576(12) Uani 1 d . . .
O13W O 0.4344(4) -0.0066(7) 0.4787(6) 0.126(5) Uiso 0.50 d . . D
O14W O 0.2960(5) 0.0147(5) 0.4651(5) 0.072(3) Uiso 0.50 d . . D
N3 N 0.4868(4) 0.5434(2) 0.4449(2) 0.0590(17) Uani 1 d . . .
N4 N 0.1638(4) 0.3940(3) 0.5004(3) 0.084(2) Uani 1 d . . .
N5 N 0.6212(4) 0.5307(3) 0.3925(3) 0.080(2) Uiso 1 d . . .
O1 O 0.4996(2) 0.09658(17) 0.29410(16) 0.0411(10) Uani 1 d . . .
O2 O 0.5786(2) 0.11663(18) 0.38416(17) 0.0427(10) Uani 1 d . . .
O3 O 0.43148(16) 0.20947(14) 0.31865(13) 0.0206(7) Uani 1 d . . .
O4 O 0.56385(17) 0.20566(15) 0.30496(14) 0.0272(8) Uani 1 d . . .
O5 O 0.49848(16) 0.21378(14) 0.41184(13) 0.0212(7) Uani 1 d . . .
O6 O 0.42588(18) 0.12142(15) 0.38753(14) 0.0263(8) Uani 1 d . . .
O7 O 0.34507(19) 0.11541(16) 0.28508(15) 0.0342(9) Uani 1 d . . .
O8 O 0.2826(2) 0.11219(17) 0.38510(15) 0.0362(9) Uani 1 d . . .
O9 O 0.28200(17) 0.21655(15) 0.32599(13) 0.0232(7) Uani 1 d . . .
O10 O 0.36198(16) 0.21789(14) 0.41052(13) 0.0215(7) Uani 1 d . . .
O11 O 0.3534(2) 0.13368(18) 0.49299(16) 0.0401(10) Uani 1 d . . .
O12 O 0.4921(2) 0.11227(17) 0.48608(16) 0.0400(10) Uani 1 d . . .
O13 O 0.44977(18) 0.22597(15) 0.50933(13) 0.0265(8) Uani 1 d . . .
O14 O 0.21131(19) 0.31821(18) 0.35247(16) 0.0378(9) Uani 1 d . . .
O15 O 0.21193(19) 0.22867(18) 0.42593(16) 0.0374(9) Uani 1 d . . .
O16 O 0.36055(16) 0.31627(14) 0.35581(13) 0.0205(7) Uani 1 d . . .
O17 O 0.29847(18) 0.32091(16) 0.44774(14) 0.0301(8) Uani 1 d . . .
O18 O 0.3041(2) 0.42958(17) 0.39826(18) 0.0427(10) Uani 1 d . . .
O19 O 0.3864(2) 0.40905(19) 0.48592(17) 0.0445(10) Uani 1 d . . .
O20 O 0.43815(18) 0.40645(14) 0.37039(14) 0.0265(8) Uani 1 d . . .
O21 O 0.45243(16) 0.31801(14) 0.43502(13) 0.0221(7) Uani 1 d . . .
O22 O 0.4766(2) 0.41786(17) 0.26442(16) 0.0414(10) Uani 1 d . . .
O23 O 0.3366(2) 0.40122(16) 0.27775(16) 0.0378(9) Uani 1 d . . .
O24 O 0.42173(17) 0.30632(15) 0.24591(13) 0.0246(7) Uani 1 d . . .
O25 O 0.49353(17) 0.31084(14) 0.33387(13) 0.0210(7) Uani 1 d . . .
O26 O 0.5377(2) 0.42508(16) 0.44692(15) 0.0357(9) Uani 1 d . . .
O27 O 0.58965(19) 0.40003(16) 0.34672(15) 0.0334(9) Uani 1 d . . .
O28 O 0.58634(17) 0.31292(15) 0.42744(14) 0.0246(7) Uani 1 d . . .
O29 O 0.48514(19) 0.20797(17) 0.20697(15) 0.0362(9) Uani 1 d . . .
O30 O 0.56951(19) 0.29800(18) 0.23468(15) 0.0372(9) Uani 1 d . . .
O31 O 0.59728(19) 0.22059(17) 0.49866(16) 0.0352(9) Uani 1 d . . .
O32 O 0.5343(2) 0.32008(18) 0.53504(15) 0.0361(9) Uani 1 d . . .
O33 O 0.3478(3) 0.2066(2) 0.61891(17) 0.0553(13) Uani 1 d . . .
O34 O 0.2951(3) 0.1232(3) 0.6330(3) 0.092(2) Uani 1 d . . .
H34A H 0.2903 0.1007 0.6070 0.138 Uiso 1 calc . . R
O35 O 0.21812(19) 0.34147(16) 0.70056(15) 0.0330(9) Uani 1 d . . .
O36 O 0.2147(2) 0.43816(18) 0.68869(18) 0.0510(12) Uani 1 d . . .
H36A H 0.2269 0.4297 0.6574 0.077 Uiso 1 calc . . R
N1 N 0.5471(4) 0.0720(4) 0.6333(3) 0.073(2) Uani 1 d . . .
N2 N 0.0915(3) 0.4086(3) 0.8644(2) 0.0483(13) Uani 1 d . . .
C1 C 0.4911(6) 0.0393(4) 0.6362(4) 0.087(3) Uani 1 d . . .
H1A H 0.4961 -0.0010 0.6402 0.104 Uiso 1 calc . . R
C2 C 0.4241(5) 0.0632(3) 0.6335(3) 0.065(2) Uani 1 d . . .
H2A H 0.3844 0.0397 0.6357 0.078 Uiso 1 calc . . R
C3 C 0.5430(4) 0.1295(4) 0.6272(3) 0.060(2) Uani 1 d . . .
H3A H 0.5836 0.1519 0.6253 0.072 Uiso 1 calc . . R
C4 C 0.4790(4) 0.1556(3) 0.6238(2) 0.0474(16) Uani 1 d . . .
H4A H 0.4764 0.1960 0.6192 0.057 Uiso 1 calc . . R
C5 C 0.4188(4) 0.1238(3) 0.6271(2) 0.0421(15) Uani 1 d . . .
C6 C 0.3472(4) 0.1531(3) 0.6260(3) 0.0475(16) Uani 1 d . . .
C7 C 0.1080(4) 0.4574(3) 0.8360(3) 0.0564(19) Uani 1 d . . .
H7A H 0.0956 0.4941 0.8495 0.068 Uiso 1 calc . . R
C8 C 0.1427(4) 0.4525(3) 0.7881(3) 0.0475(16) Uani 1 d . . .
H8A H 0.1538 0.4861 0.7682 0.057 Uiso 1 calc . . R
C9 C 0.1088(3) 0.3555(3) 0.8466(3) 0.0409(14) Uani 1 d . . .
H9A H 0.0966 0.3226 0.8671 0.049 Uiso 1 calc . . R
C10 C 0.1446(3) 0.3492(2) 0.7981(2) 0.0286(12) Uani 1 d . . .
H10A H 0.1570 0.3121 0.7856 0.034 Uiso 1 calc . . R
C11 C 0.1620(3) 0.3982(2) 0.7680(2) 0.0305(12) Uani 1 d . . .
C12 C 0.2014(3) 0.3929(2) 0.7144(2) 0.0307(12) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1915(8) . ?
Mn1 Mo3 3.1806(8) . ?
Mn1 Mo5 3.1886(8) . ?
Mn1 Mo7 3.2002(8) . ?
Mn1 Mo8 3.1866(8) . ?
Mn1 Mo9 3.2013(8) . ?
Mn1 O3 1.893(3) . ?
Mn1 O5 1.888(3) . ?
Mn1 O10 1.888(3) . ?
Mn1 O16 1.904(3) . ?
Mn1 O21 1.907(3) . ?
Mn1 O25 1.905(3) . ?
Sm1 O1W 2.429(4) . ?
Sm1 O2W 2.445(4) . ?
Sm1 O3W 2.472(4) . ?
Sm1 O4W 2.453(3) . ?
Sm1 O5W 2.483(4) . ?
Sm1 O6W 2.406(3) . ?
Sm1 O33 2.320(4) . ?
Sm1 O35 2.364(3) . ?
Mo1 O1 1.711(4) . ?
Mo1 O2 1.695(4) . ?
Mo1 O3 2.231(3) . ?
Mo1 O4 1.907(4) . ?
Mo1 O5 2.254(3) . ?
Mo1 O6 2.067(4) . ?
Mo2 Mo4 3.2168(6) . ?
Mo2 O3 2.290(3) . ?
Mo2 O6 2.043(3) . ?
Mo2 O7 1.708(4) . ?
Mo2 O8 1.703(4) . ?
Mo2 O9 1.912(3) . ?
Mo2 O10 2.213(3) . ?
Mo3 Mo9 3.2071(6) . ?
Mo3 O5 2.222(3) . ?
Mo3 O6 2.068(3) . ?
Mo3 O10 2.261(3) . ?
Mo3 O11 1.703(4) . ?
Mo3 O12 1.707(4) . ?
Mo3 O13 1.907(3) . ?
Mo4 O9 1.943(3) . ?
Mo4 O10 2.281(3) . ?
Mo4 O14 1.706(4) . ?
Mo4 O15 1.704(4) . ?
Mo4 O16 2.217(3) . ?
Mo4 O17 1.988(4) . ?
Mo5 O16 2.212(3) . ?
Mo5 O17 1.879(4) . ?
Mo5 O18 1.709(4) . ?
Mo5 O19 1.703(4) . ?
Mo5 O20 2.070(4) . ?
Mo5 O21 2.247(3) . ?
Mo6 O16 2.241(3) . ?
Mo6 O20 2.070(3) . ?
Mo6 O22 1.714(4) . ?
Mo6 O23 1.711(4) . ?
Mo6 O24 1.894(3) . ?
Mo6 O25 2.246(3) . ?
Mo7 O20 2.053(3) . ?
Mo7 O21 2.232(3) . ?
Mo7 O25 2.211(3) . ?
Mo7 O26 1.717(4) . ?
Mo7 O27 1.697(4) . ?
Mo7 O28 1.895(3) . ?
Mo8 O3 2.255(3) . ?
Mo8 O4 1.957(3) . ?
Mo8 O24 1.980(3) . ?
Mo8 O25 2.225(3) . ?
Mo8 O29 1.705(4) . ?
Mo8 O30 1.698(4) . ?
Mo9 O5 2.247(3) . ?
Mo9 O13 1.944(3) . ?
Mo9 O21 2.223(3) . ?
Mo9 O28 1.996(3) . ?
Mo9 O31 1.710(4) . ?
Mo9 O32 1.709(4) . ?
O33 C6 1.234(8) . ?
O34 H34A 0.8200 . ?
O34 C6 1.219(9) . ?
O35 C12 1.263(6) . ?
O36 H36A 0.8200 . ?
O36 C12 1.234(7) . ?
N1 C1 1.304(12) . ?
N1 C3 1.323(10) . ?
N2 C7 1.347(9) . ?
N2 C9 1.329(8) . ?
C1 H1A 0.9300 . ?
C1 C2 1.392(12) . ?
C2 H2A 0.9300 . ?
C2 C5 1.396(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.361(10) . ?
C4 H4A 0.9300 . ?
C4 C5 1.362(10) . ?
C5 C6 1.521(9) . ?
C7 H7A 0.9300 . ?
C7 C8 1.346(9) . ?
C8 H8A 0.9300 . ?
C8 C11 1.383(8) . ?
C9 H9A 0.9300 . ?
C9 C10 1.371(8) . ?
C10 H10A 0.9300 . ?
C10 C11 1.379(8) . ?
C11 C12 1.509(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
Mo1 Mn1 Mo7 113.51(2) . . ?
Mo1 Mn1 Mo9 86.81(2) . . ?
Mo3 Mn1 Mo1 63.470(17) . . ?
Mo3 Mn1 Mo5 111.57(2) . . ?
Mo3 Mn1 Mo7 120.95(2) . . ?
Mo3 Mn1 Mo8 124.49(2) . . ?
Mo3 Mn1 Mo9 60.335(16) . . ?
Mo5 Mn1 Mo1 172.64(3) . . ?
Mo5 Mn1 Mo7 63.598(17) . . ?
Mo5 Mn1 Mo9 85.93(2) . . ?
Mo7 Mn1 Mo9 60.618(16) . . ?
Mo8 Mn1 Mo1 61.143(17) . . ?
Mo8 Mn1 Mo5 123.91(2) . . ?
Mo8 Mn1 Mo7 85.01(2) . . ?
Mo8 Mn1 Mo9 118.81(2) . . ?
O3 Mn1 Mo1 43.31(10) . . ?
O3 Mn1 Mo3 90.90(10) . . ?
O3 Mn1 Mo5 143.97(10) . . ?
O3 Mn1 Mo7 128.65(10) . . ?
O3 Mn1 Mo8 44.17(10) . . ?
O3 Mn1 Mo9 130.09(10) . . ?
O3 Mn1 O16 101.11(14) . . ?
O3 Mn1 O21 169.44(14) . . ?
O3 Mn1 O25 87.48(14) . . ?
O5 Mn1 Mo1 44.01(10) . . ?
O5 Mn1 Mo3 43.27(10) . . ?
O5 Mn1 Mo5 128.63(10) . . ?
O5 Mn1 Mo7 91.05(10) . . ?
O5 Mn1 Mo8 94.64(10) . . ?
O5 Mn1 Mo9 43.54(10) . . ?
O5 Mn1 O3 87.11(14) . . ?
O5 Mn1 O10 87.31(14) . . ?
O5 Mn1 O16 169.79(14) . . ?
O5 Mn1 O21 86.44(14) . . ?
O5 Mn1 O25 100.62(14) . . ?
O10 Mn1 Mo1 89.59(10) . . ?
O10 Mn1 Mo3 44.47(10) . . ?
O10 Mn1 Mo5 89.94(10) . . ?
O10 Mn1 Mo7 144.06(10) . . ?
O10 Mn1 Mo8 130.91(10) . . ?
O10 Mn1 Mo9 95.65(10) . . ?
O10 Mn1 O3 87.15(14) . . ?
O10 Mn1 O16 87.06(14) . . ?
O10 Mn1 O21 100.88(14) . . ?
O10 Mn1 O25 170.18(14) . . ?
O16 Mn1 Mo1 144.41(10) . . ?
O16 Mn1 Mo3 129.61(10) . . ?
O16 Mn1 Mo5 42.87(10) . . ?
O16 Mn1 Mo7 88.52(10) . . ?
O16 Mn1 Mo8 95.48(10) . . ?
O16 Mn1 Mo9 128.79(10) . . ?
O16 Mn1 O21 86.27(14) . . ?
O16 Mn1 O25 85.92(14) . . ?
O21 Mn1 Mo1 129.07(10) . . ?
O21 Mn1 Mo3 90.13(10) . . ?
O21 Mn1 Mo5 43.95(10) . . ?
O21 Mn1 Mo7 43.22(10) . . ?
O21 Mn1 Mo8 128.21(10) . . ?
O21 Mn1 Mo9 42.91(10) . . ?
O25 Mn1 Mo1 92.13(10) . . ?
O25 Mn1 Mo3 143.88(10) . . ?
O25 Mn1 Mo5 89.58(10) . . ?
O25 Mn1 Mo7 42.57(10) . . ?
O25 Mn1 Mo8 43.32(10) . . ?
O25 Mn1 Mo9 94.09(10) . . ?
O25 Mn1 O21 85.51(14) . . ?
O1W Sm1 O2W 72.53(15) . . ?
O1W Sm1 O3W 75.19(19) . . ?
O1W Sm1 O4W 139.41(16) . . ?
O1W Sm1 O5W 139.59(15) . . ?
O2W Sm1 O3W 75.51(15) . . ?
O2W Sm1 O4W 124.45(14) . . ?
O2W Sm1 O5W 71.49(14) . . ?
O3W Sm1 O5W 78.56(15) . . ?
O4W Sm1 O3W 140.97(14) . . ?
O4W Sm1 O5W 77.91(12) . . ?
O6W Sm1 O1W 72.93(14) . . ?
O6W Sm1 O2W 144.10(14) . . ?
O6W Sm1 O3W 104.62(15) . . ?
O6W Sm1 O4W 78.45(12) . . ?
O6W Sm1 O5W 144.36(12) . . ?
O33 Sm1 O1W 83.61(18) . . ?
O33 Sm1 O2W 70.66(16) . . ?
O33 Sm1 O3W 144.16(15) . . ?
O33 Sm1 O4W 71.34(13) . . ?
O33 Sm1 O5W 101.12(16) . . ?
O33 Sm1 O6W 96.10(16) . . ?
O33 Sm1 O35 141.51(14) . . ?
O35 Sm1 O1W 124.23(15) . . ?
O35 Sm1 O2W 138.29(14) . . ?
O35 Sm1 O3W 73.71(14) . . ?
O35 Sm1 O4W 70.47(12) . . ?
O35 Sm1 O5W 75.36(12) . . ?
O35 Sm1 O6W 71.78(12) . . ?
O1 Mo1 Mn1 131.11(14) . . ?
O1 Mo1 O3 95.90(16) . . ?
O1 Mo1 O4 100.69(17) . . ?
O1 Mo1 O5 162.48(16) . . ?
O1 Mo1 O6 92.14(16) . . ?
O2 Mo1 Mn1 123.52(14) . . ?
O2 Mo1 O1 104.8(2) . . ?
O2 Mo1 O3 159.11(17) . . ?
O2 Mo1 O4 102.63(18) . . ?
O2 Mo1 O5 88.18(16) . . ?
O2 Mo1 O6 101.23(17) . . ?
O3 Mo1 Mn1 35.59(8) . . ?
O3 Mo1 O5 71.00(11) . . ?
O4 Mo1 Mn1 77.17(10) . . ?
O4 Mo1 O3 75.59(13) . . ?
O4 Mo1 O5 87.55(13) . . ?
O4 Mo1 O6 148.89(14) . . ?
O5 Mo1 Mn1 35.57(8) . . ?
O6 Mo1 Mn1 73.10(9) . . ?
O6 Mo1 O3 74.98(12) . . ?
O6 Mo1 O5 73.54(13) . . ?
Mn1 Mo2 Mo4 59.905(16) . . ?
O3 Mo2 Mn1 35.67(8) . . ?
O3 Mo2 Mo4 86.50(8) . . ?
O6 Mo2 Mn1 73.11(10) . . ?
O6 Mo2 Mo4 119.55(10) . . ?
O6 Mo2 O3 74.13(12) . . ?
O6 Mo2 O10 74.47(13) . . ?
O7 Mo2 Mn1 124.21(13) . . ?
O7 Mo2 Mo4 134.30(13) . . ?
O7 Mo2 O3 88.78(15) . . ?
O7 Mo2 O6 102.54(16) . . ?
O7 Mo2 O9 100.56(16) . . ?
O7 Mo2 O10 159.37(15) . . ?
O8 Mo2 Mn1 130.34(13) . . ?
O8 Mo2 Mo4 89.88(14) . . ?
O8 Mo2 O3 163.31(15) . . ?
O8 Mo2 O6 93.68(16) . . ?
O8 Mo2 O7 105.25(19) . . ?
O8 Mo2 O9 100.55(17) . . ?
O8 Mo2 O10 95.35(16) . . ?
O9 Mo2 Mn1 76.32(10) . . ?
O9 Mo2 Mo4 33.76(10) . . ?
O9 Mo2 O3 85.35(13) . . ?
O9 Mo2 O6 148.54(14) . . ?
O9 Mo2 O10 76.37(13) . . ?
O10 Mo2 Mn1 35.17(8) . . ?
O10 Mo2 Mo4 45.15(8) . . ?
O10 Mo2 O3 70.69(11) . . ?
Mn1 Mo3 Mo9 60.151(16) . . ?
O5 Mo3 Mn1 35.62(8) . . ?
O5 Mo3 Mo9 44.46(8) . . ?
O5 Mo3 O10 71.09(11) . . ?
O6 Mo3 Mn1 73.34(9) . . ?
O6 Mo3 Mo9 118.52(10) . . ?
O6 Mo3 O5 74.22(13) . . ?
O6 Mo3 O10 72.98(12) . . ?
O10 Mo3 Mn1 35.80(8) . . ?
O10 Mo3 Mo9 88.44(8) . . ?
O11 Mo3 Mn1 123.50(14) . . ?
O11 Mo3 Mo9 136.74(14) . . ?
O11 Mo3 O5 159.11(16) . . ?
O11 Mo3 O6 101.46(17) . . ?
O11 Mo3 O10 88.05(16) . . ?
O11 Mo3 O12 104.6(2) . . ?
O11 Mo3 O13 102.83(17) . . ?
O12 Mo3 Mn1 131.34(14) . . ?
O12 Mo3 Mo9 90.86(14) . . ?
O12 Mo3 O5 96.03(16) . . ?
O12 Mo3 O6 91.63(16) . . ?
O12 Mo3 O10 161.95(16) . . ?
O12 Mo3 O13 100.27(17) . . ?
O13 Mo3 Mn1 77.51(10) . . ?
O13 Mo3 Mo9 34.00(10) . . ?
O13 Mo3 O5 76.30(13) . . ?
O13 Mo3 O6 149.17(14) . . ?
O13 Mo3 O10 89.15(13) . . ?
Mn1 Mo4 Mo2 59.812(16) . . ?
O9 Mo4 Mn1 75.89(9) . . ?
O9 Mo4 Mo2 33.14(10) . . ?
O9 Mo4 O10 74.16(12) . . ?
O9 Mo4 O16 85.11(13) . . ?
O9 Mo4 O17 152.02(14) . . ?
O10 Mo4 Mn1 35.45(8) . . ?
O10 Mo4 Mo2 43.46(8) . . ?
O14 Mo4 Mn1 127.18(14) . . ?
O14 Mo4 Mo2 131.23(14) . . ?
O14 Mo4 O9 98.11(17) . . ?
O14 Mo4 O10 161.78(16) . . ?
O14 Mo4 O16 92.21(16) . . ?
O14 Mo4 O17 100.89(17) . . ?
O15 Mo4 Mn1 127.26(14) . . ?
O15 Mo4 Mo2 87.62(14) . . ?
O15 Mo4 O9 99.52(16) . . ?
O15 Mo4 O10 92.13(16) . . ?
O15 Mo4 O14 105.55(19) . . ?
O15 Mo4 O16 160.68(16) . . ?
O15 Mo4 O17 94.96(17) . . ?
O16 Mo4 Mn1 35.55(8) . . ?
O16 Mo4 Mo2 86.22(8) . . ?
O16 Mo4 O10 70.96(11) . . ?
O17 Mo4 Mn1 76.28(10) . . ?
O17 Mo4 Mo2 124.99(10) . . ?
O17 Mo4 O10 81.54(13) . . ?
O17 Mo4 O16 73.86(13) . . ?
O16 Mo5 Mn1 35.84(8) . . ?
O16 Mo5 O21 71.51(11) . . ?
O17 Mo5 Mn1 77.96(11) . . ?
O17 Mo5 O16 76.02(13) . . ?
O17 Mo5 O20 148.66(14) . . ?
O17 Mo5 O21 91.01(14) . . ?
O18 Mo5 Mn1 133.85(14) . . ?
O18 Mo5 O16 98.40(16) . . ?
O18 Mo5 O17 100.45(18) . . ?
O18 Mo5 O20 90.59(17) . . ?
O18 Mo5 O21 162.57(17) . . ?
O19 Mo5 Mn1 121.62(14) . . ?
O19 Mo5 O16 157.45(16) . . ?
O19 Mo5 O17 101.68(18) . . ?
O19 Mo5 O18 104.0(2) . . ?
O19 Mo5 O20 103.92(17) . . ?
O19 Mo5 O21 86.20(16) . . ?
O20 Mo5 Mn1 73.36(9) . . ?
O20 Mo5 O16 73.38(12) . . ?
O20 Mo5 O21 73.08(12) . . ?
O21 Mo5 Mn1 36.09(8) . . ?
O16 Mo6 Mn1 35.48(8) . . ?
O16 Mo6 O25 70.69(11) . . ?
O20 Mo6 Mn1 72.73(9) . . ?
O20 Mo6 O16 72.76(12) . . ?
O20 Mo6 O25 73.39(12) . . ?
O22 Mo6 Mn1 132.13(14) . . ?
O22 Mo6 O16 161.16(15) . . ?
O22 Mo6 O20 90.25(16) . . ?
O22 Mo6 O24 101.21(17) . . ?
O22 Mo6 O25 97.07(16) . . ?
O23 Mo6 Mn1 122.19(13) . . ?
O23 Mo6 O16 87.21(16) . . ?
O23 Mo6 O20 103.33(16) . . ?
O23 Mo6 O22 105.02(19) . . ?
O23 Mo6 O24 102.64(16) . . ?
O23 Mo6 O25 157.73(16) . . ?
O24 Mo6 Mn1 77.31(10) . . ?
O24 Mo6 O16 89.71(13) . . ?
O24 Mo6 O20 147.70(14) . . ?
O24 Mo6 O25 75.27(13) . . ?
O25 Mo6 Mn1 35.54(8) . . ?
O20 Mo7 Mn1 73.26(9) . . ?
O20 Mo7 O21 73.70(13) . . ?
O20 Mo7 O25 74.46(12) . . ?
O21 Mo7 Mn1 35.81(8) . . ?
O25 Mo7 Mn1 35.65(8) . . ?
O25 Mo7 O21 71.24(11) . . ?
O26 Mo7 Mn1 131.27(13) . . ?
O26 Mo7 O20 90.75(16) . . ?
O26 Mo7 O21 95.80(15) . . ?
O26 Mo7 O25 162.42(15) . . ?
O26 Mo7 O28 99.75(17) . . ?
O27 Mo7 Mn1 124.11(13) . . ?
O27 Mo7 O20 103.40(16) . . ?
O27 Mo7 O21 159.91(15) . . ?
O27 Mo7 O25 88.77(15) . . ?
O27 Mo7 O26 104.16(18) . . ?
O27 Mo7 O28 102.08(17) . . ?
O28 Mo7 Mn1 78.04(10) . . ?
O28 Mo7 O20 149.06(14) . . ?
O28 Mo7 O21 76.33(13) . . ?
O28 Mo7 O25 88.89(13) . . ?
O3 Mo8 Mn1 35.79(8) . . ?
O4 Mo8 Mn1 76.72(10) . . ?
O4 Mo8 O3 74.11(13) . . ?
O4 Mo8 O24 153.75(14) . . ?
O4 Mo8 O25 85.27(13) . . ?
O24 Mo8 Mn1 77.06(10) . . ?
O24 Mo8 O3 83.90(13) . . ?
O24 Mo8 O25 74.18(13) . . ?
O25 Mo8 Mn1 35.98(8) . . ?
O25 Mo8 O3 71.77(11) . . ?
O29 Mo8 Mn1 128.55(13) . . ?
O29 Mo8 O3 93.30(15) . . ?
O29 Mo8 O4 100.42(17) . . ?
O29 Mo8 O24 94.89(16) . . ?
O29 Mo8 O25 162.08(15) . . ?
O30 Mo8 Mn1 126.64(13) . . ?
O30 Mo8 O3 160.72(15) . . ?
O30 Mo8 O4 95.78(17) . . ?
O30 Mo8 O24 100.77(17) . . ?
O30 Mo8 O25 91.36(16) . . ?
O30 Mo8 O29 104.82(18) . . ?
Mn1 Mo9 Mo3 59.514(16) . . ?
O5 Mo9 Mn1 35.35(8) . . ?
O5 Mo9 Mo3 43.83(8) . . ?
O13 Mo9 Mn1 76.54(10) . . ?
O13 Mo9 Mo3 33.26(10) . . ?
O13 Mo9 O5 74.99(13) . . ?
O13 Mo9 O21 83.13(13) . . ?
O13 Mo9 O28 153.34(14) . . ?
O21 Mo9 Mn1 35.74(8) . . ?
O21 Mo9 Mo3 84.18(8) . . ?
O21 Mo9 O5 71.09(11) . . ?
O28 Mo9 Mn1 76.82(10) . . ?
O28 Mo9 Mo3 127.67(10) . . ?
O28 Mo9 O5 83.89(13) . . ?
O28 Mo9 O21 74.64(13) . . ?
O31 Mo9 Mn1 125.31(13) . . ?
O31 Mo9 Mo3 88.72(13) . . ?
O31 Mo9 O5 90.49(15) . . ?
O31 Mo9 O13 101.25(17) . . ?
O31 Mo9 O21 159.45(15) . . ?
O31 Mo9 O28 94.91(16) . . ?
O32 Mo9 Mn1 129.29(13) . . ?
O32 Mo9 Mo3 131.07(13) . . ?
O32 Mo9 O5 163.75(15) . . ?
O32 Mo9 O13 97.85(16) . . ?
O32 Mo9 O21 93.79(16) . . ?
O32 Mo9 O28 98.13(16) . . ?
O32 Mo9 O31 105.33(19) . . ?
Mn1 O3 Mo1 101.10(14) . . ?
Mn1 O3 Mo2 99.45(13) . . ?
Mn1 O3 Mo8 100.03(13) . . ?
Mo1 O3 Mo2 95.09(12) . . ?
Mo1 O3 Mo8 92.63(12) . . ?
Mo8 O3 Mo2 157.23(15) . . ?
Mo1 O4 Mo8 114.18(16) . . ?
Mn1 O5 Mo1 100.42(14) . . ?
Mn1 O5 Mo3 101.11(14) . . ?
Mn1 O5 Mo9 101.11(14) . . ?
Mo3 O5 Mo1 96.96(12) . . ?
Mo3 O5 Mo9 91.72(12) . . ?
Mo9 O5 Mo1 154.73(15) . . ?
Mo1 O6 Mo3 108.29(15) . . ?
Mo2 O6 Mo1 108.50(15) . . ?
Mo2 O6 Mo3 108.79(16) . . ?
Mo2 O9 Mo4 113.10(16) . . ?
Mn1 O10 Mo2 102.36(14) . . ?
Mn1 O10 Mo3 99.73(14) . . ?
Mn1 O10 Mo4 100.04(14) . . ?
Mo2 O10 Mo3 96.68(13) . . ?
Mo2 O10 Mo4 91.39(12) . . ?
Mo3 O10 Mo4 156.48(15) . . ?
Mo3 O13 Mo9 112.74(16) . . ?
Mn1 O16 Mo4 101.83(14) . . ?
Mn1 O16 Mo5 101.29(13) . . ?
Mn1 O16 Mo6 101.43(14) . . ?
Mo4 O16 Mo6 151.46(15) . . ?
Mo5 O16 Mo4 93.32(12) . . ?
Mo5 O16 Mo6 98.11(12) . . ?
Mo5 O17 Mo4 112.77(17) . . ?
Mo5 O20 Mo6 108.69(15) . . ?
Mo7 O20 Mo5 109.49(15) . . ?
Mo7 O20 Mo6 107.63(15) . . ?
Mn1 O21 Mo5 99.96(13) . . ?
Mn1 O21 Mo7 100.97(14) . . ?
Mn1 O21 Mo9 101.36(14) . . ?
Mo7 O21 Mo5 97.46(13) . . ?
Mo9 O21 Mo5 153.99(16) . . ?
Mo9 O21 Mo7 92.96(12) . . ?
Mo6 O24 Mo8 113.93(16) . . ?
Mn1 O25 Mo6 101.20(14) . . ?
Mn1 O25 Mo7 101.78(14) . . ?
Mn1 O25 Mo8 100.70(14) . . ?
Mo7 O25 Mo6 96.59(12) . . ?
Mo7 O25 Mo8 153.19(16) . . ?
Mo8 O25 Mo6 93.17(12) . . ?
Mo7 O28 Mo9 112.22(16) . . ?
C6 O33 Sm1 142.8(5) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Sm1 140.6(4) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 121.7(7) . . ?
C9 N2 C7 122.1(6) . . ?
N1 C1 H1A 119.2 . . ?
N1 C1 C2 121.7(8) . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 H2A 121.3 . . ?
C1 C2 C5 117.4(8) . . ?
C5 C2 H2A 121.3 . . ?
N1 C3 H3A 120.2 . . ?
N1 C3 C4 119.6(8) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4A 119.4 . . ?
C3 C4 C5 121.3(7) . . ?
C5 C4 H4A 119.4 . . ?
C2 C5 C6 120.2(7) . . ?
C4 C5 C2 118.3(7) . . ?
C4 C5 C6 121.5(6) . . ?
O33 C6 C5 115.4(7) . . ?
O34 C6 O33 125.6(7) . . ?
O34 C6 C5 118.9(7) . . ?
N2 C7 H7A 120.3 . . ?
C8 C7 N2 119.4(6) . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 H8A 119.6 . . ?
C7 C8 C11 120.7(6) . . ?
C11 C8 H8A 119.6 . . ?
N2 C9 H9A 120.1 . . ?
N2 C9 C10 119.8(6) . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 H10A 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10A 120.2 . . ?
C8 C11 C12 120.6(5) . . ?
C10 C11 C8 118.4(5) . . ?
C10 C11 C12 121.0(5) . . ?
O35 C12 C11 115.5(5) . . ?
O36 C12 O35 126.2(5) . . ?
O36 C12 C11 118.3(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.95 2.673(13) 146.1 4_456
O36 H36A O3W 0.82 1.91 2.710(6) 163.1 .

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

data_12
_database_code_depnum_ccdc_archive 'CCDC 1515508'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_12                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_12                  
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_12                  
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.81 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.90 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 N2 O10 Yb, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Mn Mo9 N5 O49 Yb'
_chemical_formula_weight         2137.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.9941(11)
_cell_length_b                   22.8037(14)
_cell_length_c                   24.1386(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10455.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.5525
_exptl_absorpt_correction_T_min  0.2978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
Thanks to the large structure of 12 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7767
_reflns_number_total             9205
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.275
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.000017(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+46.8472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0939
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43282(5) 0.26328(4) 0.37839(4) 0.0183(2) Uani 1 d . . .
Yb1 Yb 0.281415(15) 0.290425(13) 0.632143(11) 0.02266(9) Uani 1 d . . .
Mo1 Mo 0.51512(3) 0.14621(3) 0.34518(2) 0.02470(14) Uani 1 d . . .
Mo2 Mo 0.33981(3) 0.15138(3) 0.34571(2) 0.02283(14) Uani 1 d . . .
Mo3 Mo 0.42843(3) 0.15934(3) 0.46540(2) 0.02652(15) Uani 1 d . . .
Mo4 Mo 0.26466(3) 0.27018(3) 0.38646(2) 0.02369(14) Uani 1 d . . .
Mo5 Mo 0.36064(3) 0.37911(3) 0.42539(3) 0.02790(15) Uani 1 d . . .
Mo6 Mo 0.41605(3) 0.37114(2) 0.29351(2) 0.02428(14) Uani 1 d . . .
Mo7 Mo 0.53399(3) 0.37383(3) 0.39515(2) 0.02359(14) Uani 1 d . . .
Mo8 Mo 0.50375(3) 0.25463(3) 0.25899(2) 0.02220(14) Uani 1 d . . .
Mo9 Mo 0.53176(3) 0.26875(3) 0.48477(2) 0.02377(14) Uani 1 d . . .
O1W O 0.2392(3) 0.2670(3) 0.5436(2) 0.0612(19) Uani 1 d . . .
O2W O 0.3728(3) 0.3092(2) 0.5683(2) 0.0416(13) Uani 1 d . . .
O3W O 0.2522(3) 0.3811(3) 0.5916(2) 0.0541(16) Uani 1 d . . .
O4W O 0.2984(2) 0.2443(2) 0.71862(18) 0.0275(11) Uani 1 d . . .
O5W O 0.3663(2) 0.3522(2) 0.6746(2) 0.0325(11) Uani 1 d . . .
O6W O 0.1741(2) 0.2438(2) 0.6439(2) 0.0308(11) Uani 1 d . . .
O7W O 0.3092(4) -0.0154(3) 0.2367(3) 0.073(2) Uani 1 d . . .
O8W O 0.5546(4) 0.5192(3) 0.2853(3) 0.0642(19) Uani 1 d . . .
O9W O 0.6923(7) 0.3725(6) 0.5045(5) 0.156(5) Uiso 1 d . . .
O10W O 0.7295(7) 0.4626(6) 0.4275(5) 0.158(5) Uiso 1 d . . .
O11W O 0.3237(4) -0.0329(4) 0.3497(4) 0.090(3) Uani 1 d . . .
O12W O 0.1982(3) 0.3603(3) 0.2332(3) 0.0572(17) Uani 1 d . . .
O13W O 0.4337(5) -0.0055(9) 0.4776(8) 0.121(7) Uiso 0.50 d . . D
O14W O 0.2923(5) 0.0134(6) 0.4653(6) 0.069(4) Uiso 0.50 d . . D
N3 N 0.4825(5) 0.5414(3) 0.4450(3) 0.065(3) Uani 1 d . . .
N4 N 0.1648(4) 0.3931(4) 0.5000(4) 0.074(3) Uani 1 d . . .
N5 N 0.6201(5) 0.5331(4) 0.3937(4) 0.085(3) Uiso 1 d . . .
O1 O 0.5006(3) 0.0963(2) 0.2939(2) 0.0408(13) Uani 1 d . . .
O2 O 0.5792(3) 0.1156(2) 0.3848(2) 0.0400(13) Uani 1 d . . .
O3 O 0.4314(2) 0.20921(18) 0.31845(17) 0.0194(9) Uani 1 d . . .
O4 O 0.5643(2) 0.2054(2) 0.30513(19) 0.0254(10) Uani 1 d . . .
O5 O 0.4987(2) 0.21314(18) 0.41243(17) 0.0204(9) Uani 1 d . . .
O6 O 0.4259(2) 0.12069(19) 0.38729(19) 0.0268(11) Uani 1 d . . .
O7 O 0.3448(3) 0.1159(2) 0.2836(2) 0.0330(12) Uani 1 d . . .
O8 O 0.2827(3) 0.1111(2) 0.3845(2) 0.0359(12) Uani 1 d . . .
O9 O 0.2815(2) 0.2162(2) 0.32570(18) 0.0247(10) Uani 1 d . . .
O10 O 0.3612(2) 0.21754(19) 0.41113(18) 0.0217(10) Uani 1 d . . .
O11 O 0.3524(3) 0.1334(3) 0.4944(2) 0.0438(14) Uani 1 d . . .
O12 O 0.4921(3) 0.1119(2) 0.4871(2) 0.0417(13) Uani 1 d . . .
O13 O 0.4491(3) 0.2255(2) 0.51063(18) 0.0288(11) Uani 1 d . . .
O14 O 0.2094(3) 0.3177(2) 0.3530(2) 0.0380(12) Uani 1 d . . .
O15 O 0.2111(3) 0.2271(2) 0.4263(2) 0.0376(13) Uani 1 d . . .
O16 O 0.3597(2) 0.31552(19) 0.35600(17) 0.0199(9) Uani 1 d . . .
O17 O 0.2974(3) 0.3204(2) 0.44861(19) 0.0306(11) Uani 1 d . . .
O18 O 0.3030(3) 0.4287(2) 0.3990(2) 0.0435(14) Uani 1 d . . .
O19 O 0.3859(3) 0.4089(3) 0.4871(2) 0.0472(15) Uani 1 d . . .
O20 O 0.4374(3) 0.40657(19) 0.37046(19) 0.0274(11) Uani 1 d . . .
O21 O 0.4521(2) 0.31723(19) 0.43594(17) 0.0215(9) Uani 1 d . . .
O22 O 0.4766(3) 0.4165(2) 0.2637(2) 0.0412(13) Uani 1 d . . .
O23 O 0.3361(3) 0.4010(2) 0.2773(2) 0.0365(12) Uani 1 d . . .
O24 O 0.4211(2) 0.3056(2) 0.24578(18) 0.0253(10) Uani 1 d . . .
O25 O 0.4937(2) 0.31013(18) 0.33404(17) 0.0204(9) Uani 1 d . . .
O26 O 0.5383(3) 0.4248(2) 0.4473(2) 0.0379(13) Uani 1 d . . .
O27 O 0.5903(3) 0.3998(2) 0.3464(2) 0.0366(12) Uani 1 d . . .
O28 O 0.5873(2) 0.3125(2) 0.42793(18) 0.0255(10) Uani 1 d . . .
O29 O 0.4851(3) 0.2076(2) 0.2064(2) 0.0356(12) Uani 1 d . . .
O30 O 0.5694(3) 0.2978(2) 0.2339(2) 0.0365(13) Uani 1 d . . .
O31 O 0.5980(3) 0.2202(2) 0.4995(2) 0.0381(13) Uani 1 d . . .
O32 O 0.5347(3) 0.3196(2) 0.5362(2) 0.0384(13) Uani 1 d . . .
O33 O 0.3444(3) 0.2092(2) 0.6198(2) 0.0435(14) Uani 1 d . . .
O34 O 0.2903(4) 0.1246(3) 0.6320(3) 0.084(3) Uani 1 d . . .
H34A H 0.2862 0.1022 0.6056 0.126 Uiso 1 calc . . R
O35 O 0.2194(2) 0.3402(2) 0.6983(2) 0.0295(11) Uani 1 d . . .
O36 O 0.2178(3) 0.4367(2) 0.6860(2) 0.0502(16) Uani 1 d . . .
H36A H 0.2300 0.4278 0.6545 0.075 Uiso 1 calc . . R
N1 N 0.5436(6) 0.0721(4) 0.6329(4) 0.070(3) Uani 1 d . . .
N2 N 0.0940(4) 0.4099(3) 0.8640(3) 0.0487(18) Uani 1 d . . .
C1 C 0.4865(8) 0.0404(5) 0.6341(5) 0.082(4) Uani 1 d . . .
H1A H 0.4909 -0.0001 0.6367 0.098 Uiso 1 calc . . R
C2 C 0.4203(7) 0.0640(4) 0.6319(4) 0.070(3) Uani 1 d . . .
H2A H 0.3806 0.0403 0.6337 0.084 Uiso 1 calc . . R
C3 C 0.5404(5) 0.1294(5) 0.6274(4) 0.061(3) Uani 1 d . . .
H3A H 0.5816 0.1514 0.6255 0.074 Uiso 1 calc . . R
C4 C 0.4758(5) 0.1569(4) 0.6243(3) 0.045(2) Uani 1 d . . .
H4A H 0.4737 0.1975 0.6205 0.054 Uiso 1 calc . . R
C5 C 0.4145(5) 0.1250(4) 0.6267(3) 0.043(2) Uani 1 d . . .
C6 C 0.3432(5) 0.1558(4) 0.6253(3) 0.045(2) Uani 1 d . . .
C7 C 0.1109(5) 0.4574(4) 0.8353(4) 0.060(3) Uani 1 d . . .
H7A H 0.0988 0.4942 0.8487 0.071 Uiso 1 calc . . R
C8 C 0.1462(5) 0.4527(4) 0.7859(4) 0.047(2) Uani 1 d . . .
H8A H 0.1580 0.4863 0.7660 0.057 Uiso 1 calc . . R
C9 C 0.1099(4) 0.3568(4) 0.8455(3) 0.0411(19) Uani 1 d . . .
H9A H 0.0967 0.3240 0.8659 0.049 Uiso 1 calc . . R
C10 C 0.1453(3) 0.3498(3) 0.7968(3) 0.0295(16) Uani 1 d . . .
H10A H 0.1569 0.3124 0.7845 0.035 Uiso 1 calc . . R
C11 C 0.1641(4) 0.3981(3) 0.7659(3) 0.0308(16) Uani 1 d . . .
C12 C 0.2036(4) 0.3918(3) 0.7123(3) 0.0279(15) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1958(11) . ?
Mn1 Mo3 3.1680(11) . ?
Mn1 Mo5 3.1848(11) . ?
Mn1 Mo7 3.1957(11) . ?
Mn1 Mo8 3.1875(11) . ?
Mn1 Mo9 3.1844(11) . ?
Mn1 O3 1.901(4) . ?
Mn1 O5 1.884(4) . ?
Mn1 O10 1.887(4) . ?
Mn1 O16 1.908(4) . ?
Mn1 O21 1.891(4) . ?
Mn1 O25 1.904(4) . ?
Yb1 O1W 2.344(5) . ?
Yb1 O2W 2.359(5) . ?
Yb1 O3W 2.355(6) . ?
Yb1 O4W 2.359(4) . ?
Yb1 O5W 2.374(5) . ?
Yb1 O6W 2.316(5) . ?
Yb1 O33 2.226(5) . ?
Yb1 O35 2.285(4) . ?
Mo1 O1 1.704(5) . ?
Mo1 O2 1.699(5) . ?
Mo1 O3 2.238(4) . ?
Mo1 O4 1.906(5) . ?
Mo1 O5 2.250(4) . ?
Mo1 O6 2.061(5) . ?
Mo2 Mo4 3.2163(8) . ?
Mo2 O3 2.280(4) . ?
Mo2 O6 2.042(5) . ?
Mo2 O7 1.706(5) . ?
Mo2 O8 1.702(5) . ?
Mo2 O9 1.909(4) . ?
Mo2 O10 2.221(4) . ?
Mo3 Mo9 3.2086(9) . ?
Mo3 O5 2.219(4) . ?
Mo3 O6 2.082(5) . ?
Mo3 O10 2.260(4) . ?
Mo3 O11 1.711(5) . ?
Mo3 O12 1.706(5) . ?
Mo3 O13 1.904(5) . ?
Mo4 O9 1.941(5) . ?
Mo4 O10 2.271(4) . ?
Mo4 O14 1.711(5) . ?
Mo4 O15 1.711(5) . ?
Mo4 O16 2.207(4) . ?
Mo4 O17 1.987(5) . ?
Mo5 O16 2.215(4) . ?
Mo5 O17 1.884(5) . ?
Mo5 O18 1.699(5) . ?
Mo5 O19 1.706(5) . ?
Mo5 O20 2.068(5) . ?
Mo5 O21 2.252(4) . ?
Mo6 O16 2.243(4) . ?
Mo6 O20 2.066(4) . ?
Mo6 O22 1.706(5) . ?
Mo6 O23 1.710(5) . ?
Mo6 O24 1.889(5) . ?
Mo6 O25 2.251(4) . ?
Mo7 O20 2.068(5) . ?
Mo7 O21 2.249(4) . ?
Mo7 O25 2.207(4) . ?
Mo7 O26 1.714(5) . ?
Mo7 O27 1.697(5) . ?
Mo7 O28 1.899(5) . ?
Mo8 O3 2.241(4) . ?
Mo8 O4 1.955(5) . ?
Mo8 O24 1.979(5) . ?
Mo8 O25 2.218(4) . ?
Mo8 O29 1.701(5) . ?
Mo8 O30 1.700(5) . ?
Mo9 O5 2.247(4) . ?
Mo9 O13 1.955(5) . ?
Mo9 O21 2.214(4) . ?
Mo9 O28 1.998(5) . ?
Mo9 O31 1.713(5) . ?
Mo9 O32 1.701(5) . ?
O33 C6 1.225(10) . ?
O34 H34A 0.8200 . ?
O34 C6 1.241(11) . ?
O35 C12 1.262(8) . ?
O36 H36A 0.8200 . ?
O36 C12 1.234(9) . ?
N1 C1 1.303(15) . ?
N1 C3 1.316(14) . ?
N2 C7 1.326(12) . ?
N2 C9 1.325(11) . ?
C1 H1A 0.9300 . ?
C1 C2 1.367(16) . ?
C2 H2A 0.9300 . ?
C2 C5 1.401(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.374(13) . ?
C5 C6 1.524(12) . ?
C7 H7A 0.9300 . ?
C7 C8 1.372(12) . ?
C8 H8A 0.9300 . ?
C8 C11 1.378(10) . ?
C9 H9A 0.9300 . ?
C9 C10 1.364(11) . ?
C10 H10A 0.9300 . ?
C10 C11 1.378(10) . ?
C11 C12 1.502(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo3 Mn1 Mo1 63.52(2) . . ?
Mo3 Mn1 Mo5 111.90(3) . . ?
Mo3 Mn1 Mo7 121.47(3) . . ?
Mo3 Mn1 Mo8 124.35(3) . . ?
Mo3 Mn1 Mo9 60.67(2) . . ?
Mo5 Mn1 Mo1 173.08(4) . . ?
Mo5 Mn1 Mo7 63.87(2) . . ?
Mo5 Mn1 Mo8 123.73(3) . . ?
Mo7 Mn1 Mo1 113.36(3) . . ?
Mo8 Mn1 Mo1 60.97(2) . . ?
Mo8 Mn1 Mo7 84.78(3) . . ?
Mo9 Mn1 Mo1 86.92(3) . . ?
Mo9 Mn1 Mo5 86.24(3) . . ?
Mo9 Mn1 Mo7 60.80(2) . . ?
Mo9 Mn1 Mo8 118.82(3) . . ?
O3 Mn1 Mo1 43.48(13) . . ?
O3 Mn1 Mo3 91.08(13) . . ?
O3 Mn1 Mo5 143.39(13) . . ?
O3 Mn1 Mo7 128.07(13) . . ?
O3 Mn1 Mo8 43.77(13) . . ?
O3 Mn1 Mo9 130.36(13) . . ?
O3 Mn1 O16 100.31(18) . . ?
O3 Mn1 O25 86.83(18) . . ?
O5 Mn1 Mo1 43.73(13) . . ?
O5 Mn1 Mo3 43.47(13) . . ?
O5 Mn1 Mo5 129.34(13) . . ?
O5 Mn1 Mo7 91.37(13) . . ?
O5 Mn1 Mo8 94.35(13) . . ?
O5 Mn1 Mo9 43.94(13) . . ?
O5 Mn1 O3 87.01(18) . . ?
O5 Mn1 O10 87.75(19) . . ?
O5 Mn1 O16 170.45(19) . . ?
O5 Mn1 O21 86.90(18) . . ?
O5 Mn1 O25 100.50(19) . . ?
O10 Mn1 Mo1 89.76(14) . . ?
O10 Mn1 Mo3 44.76(13) . . ?
O10 Mn1 Mo5 89.95(14) . . ?
O10 Mn1 Mo7 144.72(14) . . ?
O10 Mn1 Mo8 130.46(14) . . ?
O10 Mn1 Mo9 96.28(13) . . ?
O10 Mn1 O3 87.12(19) . . ?
O10 Mn1 O16 86.51(19) . . ?
O10 Mn1 O21 101.03(19) . . ?
O10 Mn1 O25 169.49(19) . . ?
O16 Mn1 Mo1 143.77(13) . . ?
O16 Mn1 Mo3 129.48(13) . . ?
O16 Mn1 Mo5 43.09(13) . . ?
O16 Mn1 Mo7 88.91(13) . . ?
O16 Mn1 Mo8 95.17(13) . . ?
O16 Mn1 Mo9 129.31(13) . . ?
O21 Mn1 Mo1 129.27(13) . . ?
O21 Mn1 Mo3 90.27(13) . . ?
O21 Mn1 Mo5 44.12(13) . . ?
O21 Mn1 Mo7 43.75(13) . . ?
O21 Mn1 Mo8 128.51(14) . . ?
O21 Mn1 Mo9 42.96(13) . . ?
O21 Mn1 O3 169.62(19) . . ?
O21 Mn1 O16 86.71(18) . . ?
O21 Mn1 O25 86.02(18) . . ?
O25 Mn1 Mo1 91.75(13) . . ?
O25 Mn1 Mo3 143.96(14) . . ?
O25 Mn1 Mo5 89.79(13) . . ?
O25 Mn1 Mo7 42.54(13) . . ?
O25 Mn1 Mo8 43.08(13) . . ?
O25 Mn1 Mo9 94.19(13) . . ?
O25 Mn1 O16 86.12(18) . . ?
O1W Yb1 O2W 72.4(2) . . ?
O1W Yb1 O3W 75.0(2) . . ?
O1W Yb1 O4W 138.8(2) . . ?
O1W Yb1 O5W 139.6(2) . . ?
O2W Yb1 O4W 123.90(18) . . ?
O2W Yb1 O5W 71.03(18) . . ?
O3W Yb1 O2W 75.1(2) . . ?
O3W Yb1 O4W 142.32(19) . . ?
O3W Yb1 O5W 79.6(2) . . ?
O4W Yb1 O5W 77.81(17) . . ?
O6W Yb1 O1W 72.93(19) . . ?
O6W Yb1 O2W 144.13(18) . . ?
O6W Yb1 O3W 104.3(2) . . ?
O6W Yb1 O4W 78.89(17) . . ?
O6W Yb1 O5W 144.80(17) . . ?
O33 Yb1 O1W 82.6(2) . . ?
O33 Yb1 O2W 70.6(2) . . ?
O33 Yb1 O3W 143.4(2) . . ?
O33 Yb1 O4W 70.97(17) . . ?
O33 Yb1 O5W 100.7(2) . . ?
O33 Yb1 O6W 96.1(2) . . ?
O33 Yb1 O35 141.60(18) . . ?
O35 Yb1 O1W 125.0(2) . . ?
O35 Yb1 O2W 138.16(18) . . ?
O35 Yb1 O3W 74.51(19) . . ?
O35 Yb1 O4W 70.94(16) . . ?
O35 Yb1 O5W 75.74(17) . . ?
O35 Yb1 O6W 71.89(17) . . ?
O1 Mo1 Mn1 131.40(18) . . ?
O1 Mo1 O3 96.0(2) . . ?
O1 Mo1 O4 100.6(2) . . ?
O1 Mo1 O5 162.7(2) . . ?
O1 Mo1 O6 92.1(2) . . ?
O2 Mo1 Mn1 123.61(18) . . ?
O2 Mo1 O1 104.4(3) . . ?
O2 Mo1 O3 159.4(2) . . ?
O2 Mo1 O4 103.1(2) . . ?
O2 Mo1 O5 88.4(2) . . ?
O2 Mo1 O6 101.3(2) . . ?
O3 Mo1 Mn1 35.77(11) . . ?
O3 Mo1 O5 70.99(15) . . ?
O4 Mo1 Mn1 76.99(13) . . ?
O4 Mo1 O3 75.35(17) . . ?
O4 Mo1 O5 87.31(18) . . ?
O4 Mo1 O6 148.62(18) . . ?
O5 Mo1 Mn1 35.37(10) . . ?
O6 Mo1 Mn1 73.13(13) . . ?
O6 Mo1 O3 74.86(16) . . ?
O6 Mo1 O5 73.85(17) . . ?
Mn1 Mo2 Mo4 59.89(2) . . ?
O3 Mo2 Mn1 35.84(10) . . ?
O3 Mo2 Mo4 86.54(11) . . ?
O6 Mo2 Mn1 73.17(13) . . ?
O6 Mo2 Mo4 119.58(13) . . ?
O6 Mo2 O3 74.30(16) . . ?
O6 Mo2 O10 74.75(17) . . ?
O7 Mo2 Mn1 124.32(17) . . ?
O7 Mo2 Mo4 133.88(17) . . ?
O7 Mo2 O3 88.8(2) . . ?
O7 Mo2 O6 103.0(2) . . ?
O7 Mo2 O9 100.2(2) . . ?
O7 Mo2 O10 159.5(2) . . ?
O8 Mo2 Mn1 130.23(18) . . ?
O8 Mo2 Mo4 90.21(18) . . ?
O8 Mo2 O3 163.1(2) . . ?
O8 Mo2 O6 93.1(2) . . ?
O8 Mo2 O7 105.2(2) . . ?
O8 Mo2 O9 100.8(2) . . ?
O8 Mo2 O10 95.3(2) . . ?
O9 Mo2 Mn1 76.42(14) . . ?
O9 Mo2 Mo4 33.67(13) . . ?
O9 Mo2 O3 85.50(17) . . ?
O9 Mo2 O6 148.66(19) . . ?
O9 Mo2 O10 76.12(17) . . ?
O10 Mo2 Mn1 35.19(11) . . ?
O10 Mo2 Mo4 44.91(11) . . ?
O10 Mo2 O3 70.90(15) . . ?
Mn1 Mo3 Mo9 59.92(2) . . ?
O5 Mo3 Mn1 35.74(11) . . ?
O5 Mo3 Mo9 44.43(11) . . ?
O5 Mo3 O10 71.41(15) . . ?
O6 Mo3 Mn1 73.56(12) . . ?
O6 Mo3 Mo9 118.39(13) . . ?
O6 Mo3 O5 74.11(16) . . ?
O6 Mo3 O10 73.17(17) . . ?
O10 Mo3 Mn1 36.02(11) . . ?
O10 Mo3 Mo9 88.48(11) . . ?
O11 Mo3 Mn1 123.54(19) . . ?
O11 Mo3 Mo9 136.6(2) . . ?
O11 Mo3 O5 159.3(2) . . ?
O11 Mo3 O6 101.8(2) . . ?
O11 Mo3 O10 87.9(2) . . ?
O11 Mo3 O13 102.4(2) . . ?
O12 Mo3 Mn1 131.30(19) . . ?
O12 Mo3 Mo9 90.85(19) . . ?
O12 Mo3 O5 95.8(2) . . ?
O12 Mo3 O6 91.5(2) . . ?
O12 Mo3 O10 162.1(2) . . ?
O12 Mo3 O11 104.7(3) . . ?
O12 Mo3 O13 100.4(2) . . ?
O13 Mo3 Mn1 77.38(14) . . ?
O13 Mo3 Mo9 34.27(14) . . ?
O13 Mo3 O5 76.57(18) . . ?
O13 Mo3 O6 149.29(19) . . ?
O13 Mo3 O10 89.06(18) . . ?
Mn1 Mo4 Mo2 59.84(2) . . ?
O9 Mo4 Mn1 76.03(13) . . ?
O9 Mo4 Mo2 33.05(13) . . ?
O9 Mo4 O10 74.33(17) . . ?
O9 Mo4 O16 84.86(17) . . ?
O9 Mo4 O17 152.17(19) . . ?
O10 Mo4 Mn1 35.42(11) . . ?
O10 Mo4 Mo2 43.66(11) . . ?
O14 Mo4 Mn1 127.86(18) . . ?
O14 Mo4 Mo2 131.42(18) . . ?
O14 Mo4 O9 98.4(2) . . ?
O14 Mo4 O10 162.5(2) . . ?
O14 Mo4 O15 105.3(3) . . ?
O14 Mo4 O16 92.7(2) . . ?
O14 Mo4 O17 100.5(2) . . ?
O15 Mo4 Mn1 126.81(18) . . ?
O15 Mo4 Mo2 87.25(18) . . ?
O15 Mo4 O9 99.1(2) . . ?
O15 Mo4 O10 91.7(2) . . ?
O15 Mo4 O16 160.6(2) . . ?
O15 Mo4 O17 95.3(2) . . ?
O16 Mo4 Mn1 35.62(11) . . ?
O16 Mo4 Mo2 85.97(11) . . ?
O16 Mo4 O10 71.00(15) . . ?
O17 Mo4 Mn1 76.26(14) . . ?
O17 Mo4 Mo2 125.29(14) . . ?
O17 Mo4 O10 81.63(18) . . ?
O17 Mo4 O16 74.07(18) . . ?
O16 Mo5 Mn1 36.04(11) . . ?
O16 Mo5 O21 71.44(15) . . ?
O17 Mo5 Mn1 77.97(14) . . ?
O17 Mo5 O16 75.81(18) . . ?
O17 Mo5 O20 148.84(19) . . ?
O17 Mo5 O21 90.76(18) . . ?
O18 Mo5 Mn1 134.17(19) . . ?
O18 Mo5 O16 98.5(2) . . ?
O18 Mo5 O17 100.0(2) . . ?
O18 Mo5 O19 104.1(3) . . ?
O18 Mo5 O20 90.8(2) . . ?
O18 Mo5 O21 163.2(2) . . ?
O19 Mo5 Mn1 121.4(2) . . ?
O19 Mo5 O16 157.4(2) . . ?
O19 Mo5 O17 101.7(3) . . ?
O19 Mo5 O20 103.9(2) . . ?
O19 Mo5 O21 86.2(2) . . ?
O20 Mo5 Mn1 73.69(12) . . ?
O20 Mo5 O16 73.69(16) . . ?
O20 Mo5 O21 73.64(17) . . ?
O21 Mo5 Mn1 35.78(11) . . ?
O16 Mo6 Mn1 35.56(11) . . ?
O16 Mo6 O25 70.78(15) . . ?
O20 Mo6 Mn1 72.96(12) . . ?
O20 Mo6 O16 73.16(17) . . ?
O20 Mo6 O25 73.87(16) . . ?
O22 Mo6 Mn1 131.71(18) . . ?
O22 Mo6 O16 161.5(2) . . ?
O22 Mo6 O20 90.5(2) . . ?
O22 Mo6 O23 105.2(2) . . ?
O22 Mo6 O24 100.9(2) . . ?
O22 Mo6 O25 96.7(2) . . ?
O23 Mo6 Mn1 122.51(17) . . ?
O23 Mo6 O16 87.4(2) . . ?
O23 Mo6 O20 103.0(2) . . ?
O23 Mo6 O24 102.8(2) . . ?
O23 Mo6 O25 158.0(2) . . ?
O24 Mo6 Mn1 77.21(14) . . ?
O24 Mo6 O16 89.27(17) . . ?
O24 Mo6 O20 147.95(18) . . ?
O24 Mo6 O25 75.10(17) . . ?
O25 Mo6 Mn1 35.49(11) . . ?
O20 Mo7 Mn1 73.44(12) . . ?
O20 Mo7 O21 73.72(17) . . ?
O20 Mo7 O25 74.77(17) . . ?
O21 Mo7 Mn1 35.56(11) . . ?
O25 Mo7 Mn1 35.67(11) . . ?
O25 Mo7 O21 71.03(15) . . ?
O26 Mo7 Mn1 130.99(18) . . ?
O26 Mo7 O20 90.5(2) . . ?
O26 Mo7 O21 95.8(2) . . ?
O26 Mo7 O25 162.3(2) . . ?
O26 Mo7 O28 99.6(2) . . ?
O27 Mo7 Mn1 124.50(18) . . ?
O27 Mo7 O20 103.5(2) . . ?
O27 Mo7 O21 160.1(2) . . ?
O27 Mo7 O25 89.1(2) . . ?
O27 Mo7 O26 104.0(3) . . ?
O27 Mo7 O28 102.1(2) . . ?
O28 Mo7 Mn1 78.03(14) . . ?
O28 Mo7 O20 149.18(19) . . ?
O28 Mo7 O21 76.34(17) . . ?
O28 Mo7 O25 88.78(18) . . ?
O3 Mo8 Mn1 35.94(11) . . ?
O4 Mo8 Mn1 76.65(13) . . ?
O4 Mo8 O3 74.38(17) . . ?
O4 Mo8 O24 153.57(19) . . ?
O4 Mo8 O25 84.99(17) . . ?
O24 Mo8 Mn1 76.95(13) . . ?
O24 Mo8 O3 83.59(17) . . ?
O24 Mo8 O25 74.23(17) . . ?
O25 Mo8 Mn1 35.89(11) . . ?
O25 Mo8 O3 71.81(15) . . ?
O29 Mo8 Mn1 128.78(17) . . ?
O29 Mo8 O3 93.4(2) . . ?
O29 Mo8 O4 100.7(2) . . ?
O29 Mo8 O24 94.9(2) . . ?
O29 Mo8 O25 162.2(2) . . ?
O30 Mo8 Mn1 126.60(18) . . ?
O30 Mo8 O3 161.0(2) . . ?
O30 Mo8 O4 95.9(2) . . ?
O30 Mo8 O24 100.6(2) . . ?
O30 Mo8 O25 91.4(2) . . ?
O30 Mo8 O29 104.6(2) . . ?
Mn1 Mo9 Mo3 59.41(2) . . ?
O5 Mo9 Mn1 35.57(10) . . ?
O5 Mo9 Mo3 43.72(11) . . ?
O13 Mo9 Mn1 76.36(13) . . ?
O13 Mo9 Mo3 33.26(14) . . ?
O13 Mo9 O5 74.91(17) . . ?
O13 Mo9 O21 82.70(18) . . ?
O13 Mo9 O28 153.49(19) . . ?
O21 Mo9 Mn1 35.60(11) . . ?
O21 Mo9 Mo3 83.83(11) . . ?
O21 Mo9 O5 71.17(15) . . ?
O28 Mo9 Mn1 77.15(13) . . ?
O28 Mo9 Mo3 127.69(13) . . ?
O28 Mo9 O5 84.02(17) . . ?
O28 Mo9 O21 75.30(17) . . ?
O31 Mo9 Mn1 125.13(18) . . ?
O31 Mo9 Mo3 88.71(18) . . ?
O31 Mo9 O5 90.1(2) . . ?
O31 Mo9 O13 101.4(2) . . ?
O31 Mo9 O21 159.3(2) . . ?
O31 Mo9 O28 94.4(2) . . ?
O32 Mo9 Mn1 129.43(18) . . ?
O32 Mo9 Mo3 131.07(18) . . ?
O32 Mo9 O5 164.1(2) . . ?
O32 Mo9 O13 97.9(2) . . ?
O32 Mo9 O21 94.1(2) . . ?
O32 Mo9 O28 98.2(2) . . ?
O32 Mo9 O31 105.4(3) . . ?
Mn1 O3 Mo1 100.75(18) . . ?
Mn1 O3 Mo2 99.58(18) . . ?
Mn1 O3 Mo8 100.30(18) . . ?
Mo1 O3 Mo2 95.03(16) . . ?
Mo1 O3 Mo8 92.60(15) . . ?
Mo8 O3 Mo2 157.0(2) . . ?
Mo1 O4 Mo8 114.0(2) . . ?
Mn1 O5 Mo1 100.90(18) . . ?
Mn1 O5 Mo3 100.78(18) . . ?
Mn1 O5 Mo9 100.48(18) . . ?
Mo3 O5 Mo1 97.12(16) . . ?
Mo3 O5 Mo9 91.85(16) . . ?
Mo9 O5 Mo1 154.8(2) . . ?
Mo1 O6 Mo3 107.9(2) . . ?
Mo2 O6 Mo1 108.6(2) . . ?
Mo2 O6 Mo3 108.6(2) . . ?
Mo2 O9 Mo4 113.3(2) . . ?
Mn1 O10 Mo2 102.10(19) . . ?
Mn1 O10 Mo3 99.22(18) . . ?
Mn1 O10 Mo4 100.37(19) . . ?
Mo2 O10 Mo3 96.70(17) . . ?
Mo2 O10 Mo4 91.43(15) . . ?
Mo3 O10 Mo4 156.7(2) . . ?
Mo3 O13 Mo9 112.5(2) . . ?
Mn1 O16 Mo4 102.04(19) . . ?
Mn1 O16 Mo5 100.88(18) . . ?
Mn1 O16 Mo6 101.32(18) . . ?
Mo4 O16 Mo5 93.52(16) . . ?
Mo4 O16 Mo6 151.6(2) . . ?
Mo5 O16 Mo6 97.73(17) . . ?
Mo5 O17 Mo4 112.6(2) . . ?
Mo6 O20 Mo5 108.6(2) . . ?
Mo6 O20 Mo7 107.0(2) . . ?
Mo7 O20 Mo5 109.4(2) . . ?
Mn1 O21 Mo5 100.10(18) . . ?
Mn1 O21 Mo7 100.69(19) . . ?
Mn1 O21 Mo9 101.44(19) . . ?
Mo7 O21 Mo5 97.15(17) . . ?
Mo9 O21 Mo5 154.2(2) . . ?
Mo9 O21 Mo7 92.67(16) . . ?
Mo6 O24 Mo8 114.0(2) . . ?
Mn1 O25 Mo6 101.15(19) . . ?
Mn1 O25 Mo7 101.78(18) . . ?
Mn1 O25 Mo8 101.03(18) . . ?
Mo7 O25 Mo6 96.37(16) . . ?
Mo7 O25 Mo8 153.1(2) . . ?
Mo8 O25 Mo6 93.10(15) . . ?
Mo7 O28 Mo9 111.9(2) . . ?
C6 O33 Yb1 143.4(6) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Yb1 140.6(5) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 121.0(10) . . ?
C9 N2 C7 121.0(8) . . ?
N1 C1 H1A 118.5 . . ?
N1 C1 C2 123.1(10) . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 H2A 121.1 . . ?
C1 C2 C5 117.9(11) . . ?
C5 C2 H2A 121.1 . . ?
N1 C3 H3A 120.1 . . ?
N1 C3 C4 119.8(11) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 H4A 119.6 . . ?
C2 C5 C6 121.9(9) . . ?
C4 C5 C2 117.5(9) . . ?
C4 C5 C6 120.6(8) . . ?
O33 C6 O34 126.7(9) . . ?
O33 C6 C5 116.3(8) . . ?
O34 C6 C5 116.9(8) . . ?
N2 C7 H7A 119.7 . . ?
N2 C7 C8 120.7(8) . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 H8A 120.2 . . ?
C7 C8 C11 119.6(8) . . ?
C11 C8 H8A 120.2 . . ?
N2 C9 H9A 119.6 . . ?
N2 C9 C10 120.7(8) . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 C11 120.0(7) . . ?
C11 C10 H10A 120.0 . . ?
C8 C11 C10 118.0(7) . . ?
C8 C11 C12 120.7(7) . . ?
C10 C11 C12 121.2(6) . . ?
O35 C12 C11 116.0(6) . . ?
O36 C12 O35 125.7(7) . . ?
O36 C12 C11 118.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.99 2.710(16) 145.4 4_456
O36 H36A O3W 0.82 1.90 2.688(8) 160.3 .

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1515502'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_6                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_6                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_6                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.81 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.86 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 Gd N2 O10, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Gd Mn Mo9 N5 O49'
_chemical_formula_weight         2122.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0411(9)
_cell_length_b                   22.8346(11)
_cell_length_c                   24.2724(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10553.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs

_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
Thanks to the large structure of 6 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7152
_reflns_number_total             9252
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.000198(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9252
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+4.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0882
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43329(5) 0.26312(4) 0.37754(4) 0.0162(2) Uani 1 d . . .
Gd1 Gd 0.282479(17) 0.291308(15) 0.632242(13) 0.02255(10) Uani 1 d . . .
Mo1 Mo 0.51532(3) 0.14640(3) 0.34500(2) 0.02389(15) Uani 1 d . . .
Mo2 Mo 0.34031(3) 0.15136(3) 0.34622(2) 0.02178(14) Uani 1 d . . .
Mo3 Mo 0.42917(3) 0.15943(3) 0.46474(2) 0.02347(15) Uani 1 d . . .
Mo4 Mo 0.26567(3) 0.27025(3) 0.38613(2) 0.02203(14) Uani 1 d . . .
Mo5 Mo 0.36171(3) 0.37875(3) 0.42498(2) 0.02487(15) Uani 1 d . . .
Mo6 Mo 0.41680(3) 0.37107(3) 0.29355(2) 0.02317(15) Uani 1 d . . .
Mo7 Mo 0.53408(3) 0.37368(2) 0.39504(2) 0.02072(14) Uani 1 d . . .
Mo8 Mo 0.50437(3) 0.25470(3) 0.25908(2) 0.02190(14) Uani 1 d . . .
Mo9 Mo 0.53204(3) 0.26860(3) 0.48409(2) 0.02089(14) Uani 1 d . . .
O1W O 0.2381(3) 0.2681(3) 0.5418(2) 0.0580(18) Uani 1 d . . .
O2W O 0.3763(3) 0.3105(2) 0.5670(2) 0.0418(14) Uani 1 d . . .
O3W O 0.2517(3) 0.3860(3) 0.5922(2) 0.0521(16) Uani 1 d . . .
O4W O 0.2995(2) 0.2436(2) 0.72053(18) 0.0275(11) Uani 1 d . . .
O5W O 0.3696(2) 0.3549(2) 0.6765(2) 0.0337(12) Uani 1 d . . .
O6W O 0.1723(2) 0.2434(2) 0.64399(19) 0.0281(11) Uani 1 d . . .
O7W O 0.3075(3) -0.0159(3) 0.2380(3) 0.0642(19) Uani 1 d . . .
O8W O 0.5565(3) 0.5184(3) 0.2840(3) 0.0605(18) Uani 1 d . . .
O9W O 0.6966(6) 0.3677(5) 0.5007(5) 0.158(4) Uiso 1 d . . .
O10W O 0.7317(6) 0.4592(5) 0.4278(5) 0.162(4) Uiso 1 d . . .
O11W O 0.3207(3) -0.0332(3) 0.3495(3) 0.079(2) Uani 1 d . . .
O12W O 0.1998(3) 0.3605(3) 0.2330(3) 0.0570(17) Uani 1 d . . .
O13W O 0.4337(4) -0.0056(8) 0.4788(7) 0.117(6) Uiso 0.50 d . . D
O14W O 0.2937(5) 0.0136(6) 0.4645(6) 0.071(4) Uiso 0.50 d . . D
N3 N 0.4861(4) 0.5432(3) 0.4447(3) 0.057(2) Uani 1 d . . .
N4 N 0.1638(4) 0.3939(4) 0.5007(4) 0.080(3) Uani 1 d . . .
N5 N 0.6199(5) 0.5311(4) 0.3925(4) 0.076(3) Uiso 1 d . . .
O1 O 0.5003(3) 0.0961(2) 0.2939(2) 0.0405(13) Uani 1 d . . .
O2 O 0.5794(3) 0.1157(2) 0.3842(2) 0.0397(13) Uani 1 d . . .
O3 O 0.4320(2) 0.20921(18) 0.31866(17) 0.0186(9) Uani 1 d . . .
O4 O 0.5645(2) 0.2053(2) 0.30502(18) 0.0255(11) Uani 1 d . . .
O5 O 0.4992(2) 0.21340(17) 0.41191(17) 0.0187(9) Uani 1 d . . .
O6 O 0.4256(2) 0.12136(19) 0.38751(18) 0.0247(11) Uani 1 d . . .
O7 O 0.3455(3) 0.1150(2) 0.2850(2) 0.0328(12) Uani 1 d . . .
O8 O 0.2831(2) 0.1118(2) 0.38467(19) 0.0332(12) Uani 1 d . . .
O9 O 0.2824(2) 0.21622(19) 0.32603(18) 0.0238(10) Uani 1 d . . .
O10 O 0.3622(2) 0.21749(18) 0.41074(17) 0.0195(10) Uani 1 d . . .
O11 O 0.3545(3) 0.1330(2) 0.4933(2) 0.0385(13) Uani 1 d . . .
O12 O 0.4929(3) 0.1125(2) 0.4864(2) 0.0374(13) Uani 1 d . . .
O13 O 0.4504(2) 0.2252(2) 0.50967(17) 0.0258(11) Uani 1 d . . .
O14 O 0.2118(3) 0.3178(2) 0.3527(2) 0.0362(12) Uani 1 d . . .
O15 O 0.2123(2) 0.2283(2) 0.4259(2) 0.0332(12) Uani 1 d . . .
O16 O 0.3611(2) 0.31577(18) 0.35566(17) 0.0178(9) Uani 1 d . . .
O17 O 0.2985(2) 0.3203(2) 0.44800(18) 0.0284(11) Uani 1 d . . .
O18 O 0.3040(3) 0.4283(2) 0.3986(2) 0.0385(13) Uani 1 d . . .
O19 O 0.3879(3) 0.4085(2) 0.4866(2) 0.0410(14) Uani 1 d . . .
O20 O 0.4382(2) 0.40597(18) 0.37054(17) 0.0228(10) Uani 1 d . . .
O21 O 0.4533(2) 0.31767(18) 0.43498(17) 0.0193(10) Uani 1 d . . .
O22 O 0.4768(3) 0.4171(2) 0.2645(2) 0.0379(13) Uani 1 d . . .
O23 O 0.3373(3) 0.4005(2) 0.2775(2) 0.0354(12) Uani 1 d . . .
O24 O 0.4222(2) 0.30594(19) 0.24589(17) 0.0234(10) Uani 1 d . . .
O25 O 0.4941(2) 0.31021(18) 0.33365(16) 0.0187(10) Uani 1 d . . .
O26 O 0.5382(3) 0.4242(2) 0.4471(2) 0.0347(12) Uani 1 d . . .
O27 O 0.5906(2) 0.3999(2) 0.3469(2) 0.0328(12) Uani 1 d . . .
O28 O 0.5870(2) 0.31209(19) 0.42778(18) 0.0222(10) Uani 1 d . . .
O29 O 0.4855(2) 0.2073(2) 0.20681(19) 0.0326(12) Uani 1 d . . .
O30 O 0.5697(2) 0.2978(2) 0.23447(19) 0.0350(13) Uani 1 d . . .
O31 O 0.5979(2) 0.2202(2) 0.4990(2) 0.0323(12) Uani 1 d . . .
O32 O 0.5346(3) 0.3196(2) 0.53506(19) 0.0351(12) Uani 1 d . . .
O33 O 0.3477(3) 0.2075(3) 0.6191(2) 0.0455(15) Uani 1 d . . .
O34 O 0.2938(4) 0.1241(3) 0.6324(3) 0.083(2) Uani 1 d . . .
H34A H 0.2890 0.1015 0.6064 0.124 Uiso 1 calc . . R
O35 O 0.2192(2) 0.3418(2) 0.7001(2) 0.0310(12) Uani 1 d . . .
O36 O 0.2161(3) 0.4379(2) 0.6884(2) 0.0489(15) Uani 1 d . . .
H36A H 0.2283 0.4294 0.6570 0.073 Uiso 1 calc . . R
N1 N 0.5472(5) 0.0730(5) 0.6330(4) 0.073(3) Uani 1 d . . .
N2 N 0.0927(4) 0.4097(3) 0.8647(3) 0.0456(18) Uani 1 d . . .
C1 C 0.4906(7) 0.0404(5) 0.6351(5) 0.081(4) Uani 1 d . . .
H1A H 0.4953 0.0000 0.6384 0.097 Uiso 1 calc . . R
C2 C 0.4242(6) 0.0645(4) 0.6327(4) 0.062(3) Uani 1 d . . .
H2A H 0.3845 0.0409 0.6348 0.075 Uiso 1 calc . . R
C3 C 0.5423(5) 0.1296(5) 0.6276(3) 0.053(2) Uani 1 d . . .
H3A H 0.5829 0.1521 0.6262 0.064 Uiso 1 calc . . R
C4 C 0.4781(5) 0.1564(4) 0.6239(3) 0.047(2) Uani 1 d . . .
H4A H 0.4756 0.1968 0.6194 0.056 Uiso 1 calc . . R
C5 C 0.4180(5) 0.1244(4) 0.6269(3) 0.041(2) Uani 1 d . . .
C6 C 0.3473(5) 0.1540(4) 0.6256(3) 0.047(2) Uani 1 d . . .
C7 C 0.1080(5) 0.4577(4) 0.8359(4) 0.053(2) Uani 1 d . . .
H7A H 0.0951 0.4945 0.8489 0.064 Uiso 1 calc . . R
C8 C 0.1429(5) 0.4522(4) 0.7872(4) 0.046(2) Uani 1 d . . .
H8A H 0.1530 0.4856 0.7668 0.056 Uiso 1 calc . . R
C9 C 0.1088(4) 0.3567(4) 0.8466(3) 0.0369(19) Uani 1 d . . .
H9A H 0.0959 0.3239 0.8670 0.044 Uiso 1 calc . . R
C10 C 0.1449(4) 0.3500(3) 0.7976(3) 0.0278(16) Uani 1 d . . .
H10A H 0.1565 0.3127 0.7852 0.033 Uiso 1 calc . . R
C11 C 0.1635(4) 0.3981(3) 0.7674(3) 0.0274(16) Uani 1 d . . .
C12 C 0.2025(4) 0.3935(3) 0.7138(3) 0.0292(17) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1885(11) . ?
Mn1 Mo2 3.1976(11) . ?
Mn1 Mo3 3.1768(11) . ?
Mn1 Mo5 3.1868(11) . ?
Mn1 Mo7 3.1996(11) . ?
Mn1 Mo8 3.1838(11) . ?
Mn1 O3 1.886(4) . ?
Mn1 O5 1.886(4) . ?
Mn1 O10 1.889(4) . ?
Mn1 O16 1.902(4) . ?
Mn1 O21 1.908(4) . ?
Mn1 O25 1.905(4) . ?
Gd1 O1W 2.412(5) . ?
Gd1 O2W 2.427(5) . ?
Gd1 O3W 2.442(5) . ?
Gd1 O4W 2.426(4) . ?
Gd1 O5W 2.453(5) . ?
Gd1 O6W 2.384(4) . ?
Gd1 O33 2.304(5) . ?
Gd1 O35 2.343(5) . ?
Mo1 O1 1.715(5) . ?
Mo1 O2 1.699(5) . ?
Mo1 O3 2.233(4) . ?
Mo1 O4 1.904(5) . ?
Mo1 O5 2.252(4) . ?
Mo1 O6 2.076(5) . ?
Mo2 Mo4 3.2138(8) . ?
Mo2 O3 2.289(4) . ?
Mo2 O6 2.028(4) . ?
Mo2 O7 1.704(5) . ?
Mo2 O8 1.695(5) . ?
Mo2 O9 1.910(4) . ?
Mo2 O10 2.215(4) . ?
Mo3 Mo9 3.2048(8) . ?
Mo3 O5 2.222(4) . ?
Mo3 O6 2.068(4) . ?
Mo3 O10 2.259(4) . ?
Mo3 O11 1.694(5) . ?
Mo3 O12 1.703(5) . ?
Mo3 O13 1.899(5) . ?
Mo4 O9 1.937(4) . ?
Mo4 O10 2.277(4) . ?
Mo4 O14 1.701(5) . ?
Mo4 O15 1.698(5) . ?
Mo4 O16 2.220(4) . ?
Mo4 O17 1.987(5) . ?
Mo5 O16 2.214(4) . ?
Mo5 O17 1.883(5) . ?
Mo5 O18 1.702(5) . ?
Mo5 O19 1.717(5) . ?
Mo5 O20 2.063(5) . ?
Mo5 O21 2.246(4) . ?
Mo6 O16 2.234(4) . ?
Mo6 O20 2.072(4) . ?
Mo6 O22 1.705(5) . ?
Mo6 O23 1.701(5) . ?
Mo6 O24 1.887(4) . ?
Mo6 O25 2.246(4) . ?
Mo7 O20 2.056(4) . ?
Mo7 O21 2.223(4) . ?
Mo7 O25 2.214(4) . ?
Mo7 O26 1.713(5) . ?
Mo7 O27 1.697(5) . ?
Mo7 O28 1.904(4) . ?
Mo8 O3 2.252(4) . ?
Mo8 O4 1.957(4) . ?
Mo8 O24 1.979(4) . ?
Mo8 O25 2.218(4) . ?
Mo8 O29 1.706(4) . ?
Mo8 O30 1.696(5) . ?
Mo9 O5 2.247(4) . ?
Mo9 O13 1.946(5) . ?
Mo9 O21 2.220(4) . ?
Mo9 O28 1.988(4) . ?
Mo9 O31 1.711(5) . ?
Mo9 O32 1.700(5) . ?
O33 C6 1.232(10) . ?
O34 H34A 0.8200 . ?
O34 C6 1.238(11) . ?
O35 C12 1.267(8) . ?
O36 H36A 0.8200 . ?
O36 C12 1.216(8) . ?
N1 C1 1.311(14) . ?
N1 C3 1.301(12) . ?
N2 C7 1.333(11) . ?
N2 C9 1.322(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.380(14) . ?
C2 H2A 0.9300 . ?
C2 C5 1.381(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.371(12) . ?
C4 H4A 0.9300 . ?
C4 C5 1.358(12) . ?
C5 C6 1.507(12) . ?
C7 H7A 0.9300 . ?
C7 C8 1.362(11) . ?
C8 H8A 0.9300 . ?
C8 C11 1.382(10) . ?
C9 H9A 0.9300 . ?
C9 C10 1.382(10) . ?
C10 H10A 0.9300 . ?
C10 C11 1.367(10) . ?
C11 C12 1.503(10) . ?

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
Mo1 Mn1 Mo2 62.95(2) . . ?
Mo1 Mn1 Mo7 113.49(3) . . ?
Mo2 Mn1 Mo7 173.41(4) . . ?
Mo3 Mn1 Mo1 63.53(2) . . ?
Mo3 Mn1 Mo2 63.25(2) . . ?
Mo3 Mn1 Mo5 111.48(3) . . ?
Mo3 Mn1 Mo7 120.96(3) . . ?
Mo3 Mn1 Mo8 124.56(3) . . ?
Mo5 Mn1 Mo1 172.56(4) . . ?
Mo5 Mn1 Mo2 120.69(3) . . ?
Mo5 Mn1 Mo7 63.56(2) . . ?
Mo8 Mn1 Mo1 61.16(2) . . ?
Mo8 Mn1 Mo2 88.42(3) . . ?
Mo8 Mn1 Mo5 123.93(3) . . ?
Mo8 Mn1 Mo7 84.98(3) . . ?
O3 Mn1 Mo1 43.40(12) . . ?
O3 Mn1 Mo2 44.90(13) . . ?
O3 Mn1 Mo3 91.04(13) . . ?
O3 Mn1 Mo5 143.97(13) . . ?
O3 Mn1 Mo7 128.58(13) . . ?
O3 Mn1 Mo8 44.12(13) . . ?
O3 Mn1 O10 87.34(18) . . ?
O3 Mn1 O16 101.02(18) . . ?
O3 Mn1 O21 169.23(18) . . ?
O3 Mn1 O25 87.30(18) . . ?
O5 Mn1 Mo1 44.01(13) . . ?
O5 Mn1 Mo2 89.60(13) . . ?
O5 Mn1 Mo3 43.38(13) . . ?
O5 Mn1 Mo5 128.55(13) . . ?
O5 Mn1 Mo7 91.00(13) . . ?
O5 Mn1 Mo8 94.61(13) . . ?
O5 Mn1 O3 87.21(18) . . ?
O5 Mn1 O10 87.47(18) . . ?
O5 Mn1 O16 169.92(18) . . ?
O5 Mn1 O21 86.40(18) . . ?
O5 Mn1 O25 100.54(18) . . ?
O10 Mn1 Mo1 89.76(13) . . ?
O10 Mn1 Mo2 42.64(13) . . ?
O10 Mn1 Mo3 44.51(13) . . ?
O10 Mn1 Mo5 89.79(13) . . ?
O10 Mn1 Mo7 143.94(13) . . ?
O10 Mn1 Mo8 131.05(13) . . ?
O10 Mn1 O16 87.11(18) . . ?
O10 Mn1 O21 101.02(18) . . ?
O10 Mn1 O25 170.13(18) . . ?
O16 Mn1 Mo1 144.42(13) . . ?
O16 Mn1 Mo2 92.17(13) . . ?
O16 Mn1 Mo3 129.73(13) . . ?
O16 Mn1 Mo5 42.95(12) . . ?
O16 Mn1 Mo7 88.39(13) . . ?
O16 Mn1 Mo8 95.36(13) . . ?
O16 Mn1 O21 86.30(18) . . ?
O16 Mn1 O25 85.78(18) . . ?
O21 Mn1 Mo1 128.99(13) . . ?
O21 Mn1 Mo2 143.63(13) . . ?
O21 Mn1 Mo3 90.27(13) . . ?
O21 Mn1 Mo5 43.96(12) . . ?
O21 Mn1 Mo7 42.97(12) . . ?
O21 Mn1 Mo8 127.93(13) . . ?
O25 Mn1 Mo1 92.04(13) . . ?
O25 Mn1 Mo2 130.83(13) . . ?
O25 Mn1 Mo3 143.91(13) . . ?
O25 Mn1 Mo5 89.67(13) . . ?
O25 Mn1 Mo7 42.66(12) . . ?
O25 Mn1 Mo8 43.19(12) . . ?
O25 Mn1 O21 85.35(17) . . ?
O1W Gd1 O2W 72.74(18) . . ?
O1W Gd1 O3W 75.4(2) . . ?
O1W Gd1 O4W 138.8(2) . . ?
O1W Gd1 O5W 140.01(18) . . ?
O2W Gd1 O3W 75.96(18) . . ?
O2W Gd1 O5W 71.43(17) . . ?
O3W Gd1 O5W 79.19(19) . . ?
O4W Gd1 O2W 124.01(17) . . ?
O4W Gd1 O3W 141.37(17) . . ?
O4W Gd1 O5W 77.78(16) . . ?
O6W Gd1 O1W 72.51(17) . . ?
O6W Gd1 O2W 143.97(17) . . ?
O6W Gd1 O3W 104.05(18) . . ?
O6W Gd1 O4W 78.79(15) . . ?
O6W Gd1 O5W 144.56(16) . . ?
O33 Gd1 O1W 83.1(2) . . ?
O33 Gd1 O2W 70.30(19) . . ?
O33 Gd1 O3W 144.10(19) . . ?
O33 Gd1 O4W 71.17(17) . . ?
O33 Gd1 O5W 100.84(19) . . ?
O33 Gd1 O6W 96.28(19) . . ?
O33 Gd1 O35 141.52(18) . . ?
O35 Gd1 O1W 124.59(19) . . ?
O35 Gd1 O2W 138.46(17) . . ?
O35 Gd1 O3W 73.80(17) . . ?
O35 Gd1 O4W 70.63(16) . . ?
O35 Gd1 O5W 75.45(16) . . ?
O35 Gd1 O6W 71.88(16) . . ?
O1 Mo1 Mn1 131.15(18) . . ?
O1 Mo1 O3 96.0(2) . . ?
O1 Mo1 O4 100.7(2) . . ?
O1 Mo1 O5 162.6(2) . . ?
O1 Mo1 O6 92.2(2) . . ?
O2 Mo1 Mn1 123.88(18) . . ?
O2 Mo1 O1 104.4(3) . . ?
O2 Mo1 O3 159.4(2) . . ?
O2 Mo1 O4 102.9(2) . . ?
O2 Mo1 O5 88.5(2) . . ?
O2 Mo1 O6 101.5(2) . . ?
O3 Mo1 Mn1 35.49(11) . . ?
O3 Mo1 O5 70.91(15) . . ?
O4 Mo1 Mn1 77.12(13) . . ?
O4 Mo1 O3 75.54(17) . . ?
O4 Mo1 O5 87.43(17) . . ?
O4 Mo1 O6 148.48(18) . . ?
O5 Mo1 Mn1 35.58(10) . . ?
O6 Mo1 Mn1 72.79(12) . . ?
O6 Mo1 O3 74.59(16) . . ?
O6 Mo1 O5 73.52(16) . . ?
Mn1 Mo2 Mo4 59.94(2) . . ?
O3 Mo2 Mn1 35.57(10) . . ?
O3 Mo2 Mo4 86.43(10) . . ?
O6 Mo2 Mn1 73.06(12) . . ?
O6 Mo2 Mo4 119.38(13) . . ?
O6 Mo2 O3 74.26(16) . . ?
O6 Mo2 O10 74.35(16) . . ?
O7 Mo2 Mn1 124.34(17) . . ?
O7 Mo2 Mo4 134.42(16) . . ?
O7 Mo2 O3 89.01(19) . . ?
O7 Mo2 O6 102.7(2) . . ?
O7 Mo2 O9 100.8(2) . . ?
O7 Mo2 O10 159.6(2) . . ?
O8 Mo2 Mn1 130.54(17) . . ?
O8 Mo2 Mo4 89.98(18) . . ?
O8 Mo2 O3 163.42(19) . . ?
O8 Mo2 O6 93.6(2) . . ?
O8 Mo2 O7 104.9(2) . . ?
O8 Mo2 O9 100.6(2) . . ?
O8 Mo2 O10 95.4(2) . . ?
O9 Mo2 Mn1 76.21(13) . . ?
O9 Mo2 Mo4 33.61(13) . . ?
O9 Mo2 O3 85.26(16) . . ?
O9 Mo2 O6 148.32(18) . . ?
O9 Mo2 O10 76.19(17) . . ?
O10 Mo2 Mn1 35.28(11) . . ?
O10 Mo2 Mo4 45.11(11) . . ?
O10 Mo2 O3 70.71(15) . . ?
Mn1 Mo3 Mo9 60.19(2) . . ?
O5 Mo3 Mn1 35.65(11) . . ?
O5 Mo3 Mo9 44.50(11) . . ?
O5 Mo3 O10 71.23(15) . . ?
O6 Mo3 Mn1 73.15(12) . . ?
O6 Mo3 Mo9 118.68(12) . . ?
O6 Mo3 O5 74.31(16) . . ?
O6 Mo3 O10 72.67(16) . . ?
O10 Mo3 Mn1 35.89(10) . . ?
O10 Mo3 Mo9 88.48(11) . . ?
O11 Mo3 Mn1 123.98(18) . . ?
O11 Mo3 Mo9 136.89(18) . . ?
O11 Mo3 O5 159.6(2) . . ?
O11 Mo3 O6 101.2(2) . . ?
O11 Mo3 O10 88.4(2) . . ?
O11 Mo3 O12 104.4(3) . . ?
O11 Mo3 O13 103.0(2) . . ?
O12 Mo3 Mn1 131.10(18) . . ?
O12 Mo3 Mo9 90.52(18) . . ?
O12 Mo3 O5 95.7(2) . . ?
O12 Mo3 O6 92.2(2) . . ?
O12 Mo3 O10 162.0(2) . . ?
O12 Mo3 O13 99.7(2) . . ?
O13 Mo3 Mn1 77.76(13) . . ?
O13 Mo3 Mo9 34.00(13) . . ?
O13 Mo3 O5 76.43(17) . . ?
O13 Mo3 O6 149.32(18) . . ?
O13 Mo3 O10 89.37(17) . . ?
Mn1 Mo4 Mo2 59.78(2) . . ?
O9 Mo4 Mn1 75.78(13) . . ?
O9 Mo4 Mo2 33.08(13) . . ?
O9 Mo4 O10 74.20(16) . . ?
O9 Mo4 O16 84.98(17) . . ?
O9 Mo4 O17 152.05(19) . . ?
O10 Mo4 Mn1 35.50(10) . . ?
O10 Mo4 Mo2 43.56(11) . . ?
O14 Mo4 Mn1 127.09(18) . . ?
O14 Mo4 Mo2 131.46(17) . . ?
O14 Mo4 O9 98.4(2) . . ?
O14 Mo4 O10 161.8(2) . . ?
O14 Mo4 O16 92.1(2) . . ?
O14 Mo4 O17 100.6(2) . . ?
O15 Mo4 Mn1 127.22(16) . . ?
O15 Mo4 Mo2 87.66(17) . . ?
O15 Mo4 O9 99.6(2) . . ?
O15 Mo4 O10 92.03(19) . . ?
O15 Mo4 O14 105.7(2) . . ?
O15 Mo4 O16 160.7(2) . . ?
O15 Mo4 O17 94.8(2) . . ?
O16 Mo4 Mn1 35.57(11) . . ?
O16 Mo4 Mo2 86.17(11) . . ?
O16 Mo4 O10 71.02(15) . . ?
O17 Mo4 Mn1 76.42(13) . . ?
O17 Mo4 Mo2 125.05(14) . . ?
O17 Mo4 O10 81.50(17) . . ?
O17 Mo4 O16 74.06(17) . . ?
O16 Mo5 Mn1 35.84(11) . . ?
O16 Mo5 O21 71.51(15) . . ?
O17 Mo5 Mn1 78.06(14) . . ?
O17 Mo5 O16 76.19(17) . . ?
O17 Mo5 O20 148.80(18) . . ?
O17 Mo5 O21 91.37(18) . . ?
O18 Mo5 Mn1 133.68(18) . . ?
O18 Mo5 O16 98.2(2) . . ?
O18 Mo5 O17 99.8(2) . . ?
O18 Mo5 O19 104.6(3) . . ?
O18 Mo5 O20 90.9(2) . . ?
O18 Mo5 O21 162.7(2) . . ?
O19 Mo5 Mn1 121.22(18) . . ?
O19 Mo5 O16 157.1(2) . . ?
O19 Mo5 O17 102.0(2) . . ?
O19 Mo5 O20 103.5(2) . . ?
O19 Mo5 O21 85.8(2) . . ?
O20 Mo5 Mn1 73.50(12) . . ?
O20 Mo5 O16 73.30(16) . . ?
O20 Mo5 O21 73.02(16) . . ?
O21 Mo5 Mn1 36.14(11) . . ?
O16 Mo6 Mn1 35.43(10) . . ?
O16 Mo6 O25 70.68(14) . . ?
O20 Mo6 Mn1 72.77(12) . . ?
O20 Mo6 O16 72.69(16) . . ?
O20 Mo6 O25 73.62(16) . . ?
O22 Mo6 Mn1 132.03(17) . . ?
O22 Mo6 O16 160.99(19) . . ?
O22 Mo6 O20 90.2(2) . . ?
O22 Mo6 O24 101.3(2) . . ?
O22 Mo6 O25 97.0(2) . . ?
O23 Mo6 Mn1 122.33(16) . . ?
O23 Mo6 O16 87.4(2) . . ?
O23 Mo6 O20 103.3(2) . . ?
O23 Mo6 O22 105.0(2) . . ?
O23 Mo6 O24 102.7(2) . . ?
O23 Mo6 O25 157.9(2) . . ?
O24 Mo6 Mn1 77.24(13) . . ?
O24 Mo6 O16 89.68(17) . . ?
O24 Mo6 O20 147.69(18) . . ?
O24 Mo6 O25 75.05(16) . . ?
O25 Mo6 Mn1 35.57(10) . . ?
O20 Mo7 Mn1 73.27(12) . . ?
O20 Mo7 O21 73.63(16) . . ?
O20 Mo7 O25 74.61(16) . . ?
O21 Mo7 Mn1 35.79(11) . . ?
O25 Mo7 Mn1 35.68(11) . . ?
O25 Mo7 O21 71.26(15) . . ?
O26 Mo7 Mn1 131.04(17) . . ?
O26 Mo7 O20 90.7(2) . . ?
O26 Mo7 O21 95.58(19) . . ?
O26 Mo7 O25 162.4(2) . . ?
O26 Mo7 O28 99.5(2) . . ?
O27 Mo7 Mn1 124.57(16) . . ?
O27 Mo7 O20 103.7(2) . . ?
O27 Mo7 O21 160.36(19) . . ?
O27 Mo7 O25 89.20(19) . . ?
O27 Mo7 O26 104.0(2) . . ?
O27 Mo7 O28 102.3(2) . . ?
O28 Mo7 Mn1 77.89(13) . . ?
O28 Mo7 O20 148.82(18) . . ?
O28 Mo7 O21 76.09(17) . . ?
O28 Mo7 O25 88.83(17) . . ?
O3 Mo8 Mn1 35.67(10) . . ?
O4 Mo8 Mn1 76.64(13) . . ?
O4 Mo8 O3 74.11(16) . . ?
O4 Mo8 O24 153.58(18) . . ?
O4 Mo8 O25 85.19(17) . . ?
O24 Mo8 Mn1 76.97(13) . . ?
O24 Mo8 O3 83.84(16) . . ?
O24 Mo8 O25 74.00(17) . . ?
O25 Mo8 Mn1 36.01(10) . . ?
O25 Mo8 O3 71.66(15) . . ?
O29 Mo8 Mn1 128.32(16) . . ?
O29 Mo8 O3 93.19(19) . . ?
O29 Mo8 O4 100.4(2) . . ?
O29 Mo8 O24 95.0(2) . . ?
O29 Mo8 O25 161.91(19) . . ?
O30 Mo8 Mn1 126.52(17) . . ?
O30 Mo8 O3 160.64(19) . . ?
O30 Mo8 O4 96.1(2) . . ?
O30 Mo8 O24 100.4(2) . . ?
O30 Mo8 O25 91.2(2) . . ?
O30 Mo8 O29 105.2(2) . . ?
Mn1 Mo9 Mo3 59.47(2) . . ?
O5 Mo9 Mn1 35.34(10) . . ?
O5 Mo9 Mo3 43.88(10) . . ?
O13 Mo9 Mn1 76.60(13) . . ?
O13 Mo9 Mo3 33.08(13) . . ?
O13 Mo9 O5 74.96(17) . . ?
O13 Mo9 O21 83.59(17) . . ?
O13 Mo9 O28 153.50(18) . . ?
O21 Mo9 Mn1 35.77(11) . . ?
O21 Mo9 Mo3 84.32(11) . . ?
O21 Mo9 O5 71.10(15) . . ?
O28 Mo9 Mn1 76.90(12) . . ?
O28 Mo9 Mo3 127.58(12) . . ?
O28 Mo9 O5 83.74(16) . . ?
O28 Mo9 O21 74.60(16) . . ?
O31 Mo9 Mn1 125.20(17) . . ?
O31 Mo9 Mo3 88.66(16) . . ?
O31 Mo9 O5 90.4(2) . . ?
O31 Mo9 O13 100.9(2) . . ?
O31 Mo9 O21 159.3(2) . . ?
O31 Mo9 O28 94.7(2) . . ?
O32 Mo9 Mn1 129.18(17) . . ?
O32 Mo9 Mo3 131.07(17) . . ?
O32 Mo9 O5 163.7(2) . . ?
O32 Mo9 O13 98.0(2) . . ?
O32 Mo9 O21 93.7(2) . . ?
O32 Mo9 O28 98.2(2) . . ?
O32 Mo9 O31 105.6(2) . . ?
Mn1 O3 Mo1 101.11(18) . . ?
Mn1 O3 Mo2 99.53(18) . . ?
Mn1 O3 Mo8 100.21(18) . . ?
Mo1 O3 Mo2 95.03(15) . . ?
Mo1 O3 Mo8 92.57(15) . . ?
Mo8 O3 Mo2 157.0(2) . . ?
Mo1 O4 Mo8 114.2(2) . . ?
Mn1 O5 Mo1 100.42(18) . . ?
Mn1 O5 Mo3 100.97(18) . . ?
Mn1 O5 Mo9 101.10(18) . . ?
Mo3 O5 Mo1 96.97(16) . . ?
Mo3 O5 Mo9 91.61(15) . . ?
Mo9 O5 Mo1 154.8(2) . . ?
Mo2 O6 Mo1 108.7(2) . . ?
Mo2 O6 Mo3 109.4(2) . . ?
Mo3 O6 Mo1 107.93(19) . . ?
Mo2 O9 Mo4 113.3(2) . . ?
Mn1 O10 Mo2 102.07(18) . . ?
Mn1 O10 Mo3 99.60(18) . . ?
Mn1 O10 Mo4 100.06(18) . . ?
Mo2 O10 Mo3 96.68(16) . . ?
Mo2 O10 Mo4 91.34(15) . . ?
Mo3 O10 Mo4 156.7(2) . . ?
Mo3 O13 Mo9 112.9(2) . . ?
Mn1 O16 Mo4 101.69(18) . . ?
Mn1 O16 Mo5 101.21(18) . . ?
Mn1 O16 Mo6 101.66(18) . . ?
Mo4 O16 Mo6 151.4(2) . . ?
Mo5 O16 Mo4 93.18(15) . . ?
Mo5 O16 Mo6 98.23(16) . . ?
Mo5 O17 Mo4 112.6(2) . . ?
Mo5 O20 Mo6 108.82(19) . . ?
Mo7 O20 Mo5 109.49(19) . . ?
Mo7 O20 Mo6 107.33(19) . . ?
Mn1 O21 Mo5 99.90(17) . . ?
Mn1 O21 Mo7 101.24(18) . . ?
Mn1 O21 Mo9 101.39(18) . . ?
Mo7 O21 Mo5 97.64(16) . . ?
Mo9 O21 Mo5 153.7(2) . . ?
Mo9 O21 Mo7 93.26(15) . . ?
Mo6 O24 Mo8 114.2(2) . . ?
Mn1 O25 Mo6 101.15(18) . . ?
Mn1 O25 Mo7 101.66(18) . . ?
Mn1 O25 Mo8 100.80(17) . . ?
Mo7 O25 Mo6 96.43(16) . . ?
Mo7 O25 Mo8 153.2(2) . . ?
Mo8 O25 Mo6 93.31(15) . . ?
Mo7 O28 Mo9 112.2(2) . . ?
C6 O33 Gd1 143.4(6) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Gd1 140.5(5) . . ?
C12 O36 H36A 109.5 . . ?
C3 N1 C1 120.6(10) . . ?
C9 N2 C7 122.0(7) . . ?
N1 C1 H1A 119.2 . . ?
N1 C1 C2 121.7(10) . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C5 118.5(11) . . ?
C5 C2 H2A 120.7 . . ?
N1 C3 H3A 119.5 . . ?
N1 C3 C4 121.0(10) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 H4A 119.8 . . ?
C2 C5 C6 121.5(9) . . ?
C4 C5 C2 117.8(9) . . ?
C4 C5 C6 120.7(8) . . ?
O33 C6 O34 124.7(9) . . ?
O33 C6 C5 116.1(9) . . ?
O34 C6 C5 119.1(9) . . ?
N2 C7 H7A 120.5 . . ?
N2 C7 C8 118.9(8) . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 H8A 119.2 . . ?
C7 C8 C11 121.6(8) . . ?
C11 C8 H8A 119.2 . . ?
N2 C9 H9A 119.9 . . ?
N2 C9 C10 120.1(8) . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10A 120.0 . . ?
C8 C11 C12 120.3(7) . . ?
C10 C11 C8 117.2(7) . . ?
C10 C11 C12 122.4(6) . . ?
O35 C12 C11 114.6(6) . . ?
O36 C12 O35 126.3(7) . . ?
O36 C12 C11 119.1(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.95 2.674(15) 146.7 4_456
O36 H36A O3W 0.82 1.91 2.704(8) 162.5 .

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1515504'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_8                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      38.30 Check
RESPONSE: Hydrogen atoms on the water molecules and ammonium ions are not 
present in the refined structure but they obvioulsy must be counted.
;

_vrf_PLAT306_8                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check
RESPONSE: The hydrogen atoms of the water molecules could not be directly 
 located from the difference Fourier maps because of the presence of too many
 heavy atoms in the structure.
;

_vrf_PLAT430_8                   
;
PROBLEM: Short Inter D...A Contact O1 .. O8W ..  2.80 Ang.
RESPONSE: In the crystal structure, there are a number of short connections
 between OW(H2O) and O(POM), OW(H2O) and N atoms in the range 2.67-2.89 Ang,
 which indicate extensive hydrogen bonding interactions among them. 
 
;

_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mn Mo9 O32, C12 H10 Dy N2 O10, 7(O), 3(N)'
_chemical_formula_sum            'C12 H48 Dy Mn Mo9 N5 O49'
_chemical_formula_weight         2127.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0233(6)
_cell_length_b                   22.7722(7)
_cell_length_c                   24.1995(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10483.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.186
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  25.00
_exptl_absorpt_correction_T_min  1.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
Thanks to the large structure of 8 and the existence of a 
large amount of weight atoms, its intensity data are not 
very good, leading to the ADP max/min ratio of some atoms,
 and it is very difficult to refine the large structure, 
therefore, some unit-occupancy atoms have been refined 
isotropically and restrainedly refined. O9W, O10W, O13W, 
O14W, and N5 are refined isostropicallly. 679 parameters 
and 2 restraint is used in the refinement. 
;
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_reflns_number_gt                7436
_reflns_number_total             9236
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0734P)²+0.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1159
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O13W-O13W_$2
 2.8 with sigma of 0.01
 O13W-O14W
 2.8 with sigma of 0.01
3. Others
 Fixed Sof: O13W(0.5) O14W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C4(H4A), C7(H7A), C8(H8A), C9(H9A), C10(H10A)
4.b Tetrahedral OH refined with riding coordinates:
 O34(H34A), O36(H36A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.43290(5) 0.26356(4) 0.37782(4) 0.0175(2) Uani 1 d . . .
Dy1 Dy 0.281779(18) 0.290273(16) 0.632160(14) 0.02339(11) Uani 1 d . . .
Mo1 Mo 0.51501(3) 0.14654(3) 0.34507(3) 0.02516(16) Uani 1 d . . .
Mo2 Mo 0.34003(3) 0.15172(3) 0.34590(3) 0.02343(16) Uani 1 d . . .
Mo3 Mo 0.42860(3) 0.15944(3) 0.46495(3) 0.02590(17) Uani 1 d . . .
Mo4 Mo 0.26538(3) 0.27070(3) 0.38642(3) 0.02411(16) Uani 1 d . . .
Mo5 Mo 0.36127(3) 0.37949(3) 0.42513(3) 0.02766(17) Uani 1 d . . .
Mo6 Mo 0.41650(3) 0.37164(3) 0.29351(3) 0.02490(16) Uani 1 d . . .
Mo7 Mo 0.53390(3) 0.37425(3) 0.39517(3) 0.02271(16) Uani 1 d . . .
Mo8 Mo 0.50403(3) 0.25508(3) 0.25904(2) 0.02298(16) Uani 1 d . . .
Mo9 Mo 0.53167(3) 0.26880(3) 0.48439(3) 0.02306(16) Uani 1 d . . .
O1W O 0.2388(4) 0.2668(4) 0.5424(2) 0.066(2) Uani 1 d . . .
O2W O 0.3742(3) 0.3097(3) 0.5673(2) 0.0451(15) Uani 1 d . . .
O3W O 0.2510(4) 0.3838(3) 0.5917(3) 0.0591(19) Uani 1 d . . .
O4W O 0.2989(3) 0.2434(2) 0.7198(2) 0.0282(12) Uani 1 d . . .
O5W O 0.3682(3) 0.3532(2) 0.6757(2) 0.0342(13) Uani 1 d . . .
O6W O 0.1729(3) 0.2432(2) 0.6443(2) 0.0299(12) Uani 1 d . . .
O7W O 0.3091(4) -0.0151(3) 0.2375(4) 0.077(2) Uani 1 d . . .
O8W O 0.5556(4) 0.5195(3) 0.2848(3) 0.069(2) Uani 1 d . . .
O9W O 0.6944(8) 0.3699(6) 0.5033(6) 0.157(5) Uiso 1 d . . .
O10W O 0.7302(8) 0.4620(6) 0.4283(6) 0.179(6) Uiso 1 d . . .
O11W O 0.3225(4) -0.0331(4) 0.3496(4) 0.089(3) Uani 1 d . . .
O12W O 0.1987(4) 0.3609(3) 0.2326(3) 0.0568(18) Uani 1 d . . .
O13W O 0.4333(5) -0.0057(9) 0.4784(8) 0.117(7) Uiso 0.50 d . . D
O14W O 0.2925(6) 0.0139(7) 0.4652(6) 0.073(4) Uiso 0.50 d . . D
N3 N 0.4838(5) 0.5422(3) 0.4448(3) 0.062(3) Uani 1 d . . .
N4 N 0.1646(5) 0.3941(4) 0.5003(5) 0.078(3) Uani 1 d . . .
N5 N 0.6204(6) 0.5317(5) 0.3933(5) 0.085(3) Uiso 1 d . . .
O1 O 0.5004(3) 0.0962(2) 0.2939(2) 0.0422(15) Uani 1 d . . .
O2 O 0.5791(3) 0.1156(3) 0.3846(3) 0.0432(15) Uani 1 d . . .
O3 O 0.4317(2) 0.2096(2) 0.31859(19) 0.0208(10) Uani 1 d . . .
O4 O 0.5642(2) 0.2060(2) 0.3048(2) 0.0242(11) Uani 1 d . . .
O5 O 0.4985(2) 0.21360(19) 0.41206(19) 0.0202(10) Uani 1 d . . .
O6 O 0.4258(3) 0.1213(2) 0.3873(2) 0.0268(12) Uani 1 d . . .
O7 O 0.3455(3) 0.1158(2) 0.2841(2) 0.0339(13) Uani 1 d . . .
O8 O 0.2831(3) 0.1120(2) 0.3848(2) 0.0375(14) Uani 1 d . . .
O9 O 0.2818(2) 0.2164(2) 0.3262(2) 0.0250(11) Uani 1 d . . .
O10 O 0.3617(2) 0.2178(2) 0.41065(19) 0.0210(10) Uani 1 d . . .
O11 O 0.3530(3) 0.1337(3) 0.4934(2) 0.0422(15) Uani 1 d . . .
O12 O 0.4918(3) 0.1117(3) 0.4868(2) 0.0433(15) Uani 1 d . . .
O13 O 0.4499(3) 0.2260(2) 0.51004(19) 0.0268(12) Uani 1 d . . .
O14 O 0.2109(3) 0.3179(3) 0.3531(2) 0.0382(14) Uani 1 d . . .
O15 O 0.2119(3) 0.2278(2) 0.4261(2) 0.0376(14) Uani 1 d . . .
O16 O 0.3605(2) 0.3161(2) 0.35592(19) 0.0194(10) Uani 1 d . . .
O17 O 0.2985(3) 0.3207(2) 0.4484(2) 0.0309(12) Uani 1 d . . .
O18 O 0.3039(3) 0.4295(3) 0.3992(3) 0.0434(15) Uani 1 d . . .
O19 O 0.3872(3) 0.4098(3) 0.4864(2) 0.0482(16) Uani 1 d . . .
O20 O 0.4380(3) 0.4069(2) 0.3704(2) 0.0271(12) Uani 1 d . . .
O21 O 0.4523(2) 0.3177(2) 0.43541(19) 0.0233(11) Uani 1 d . . .
O22 O 0.4766(3) 0.4171(2) 0.2641(2) 0.0424(15) Uani 1 d . . .
O23 O 0.3365(3) 0.4016(2) 0.2778(2) 0.0390(14) Uani 1 d . . .
O24 O 0.4217(3) 0.3058(2) 0.2457(2) 0.0270(11) Uani 1 d . . .
O25 O 0.4937(2) 0.3106(2) 0.33387(19) 0.0220(11) Uani 1 d . . .
O26 O 0.5382(3) 0.4251(2) 0.4472(2) 0.0367(13) Uani 1 d . . .
O27 O 0.5901(3) 0.4005(2) 0.3469(2) 0.0334(13) Uani 1 d . . .
O28 O 0.5869(2) 0.3127(2) 0.4278(2) 0.0249(11) Uani 1 d . . .
O29 O 0.4855(3) 0.2080(2) 0.2067(2) 0.0365(14) Uani 1 d . . .
O30 O 0.5697(3) 0.2977(3) 0.2340(2) 0.0373(14) Uani 1 d . . .
O31 O 0.5979(3) 0.2203(2) 0.4990(2) 0.0373(14) Uani 1 d . . .
O32 O 0.5343(3) 0.3198(3) 0.5358(2) 0.0377(14) Uani 1 d . . .
O33 O 0.3468(4) 0.2077(3) 0.6189(2) 0.0477(17) Uani 1 d . . .
O34 O 0.2927(5) 0.1230(4) 0.6318(4) 0.091(3) Uani 1 d . . .
H34A H 0.2886 0.1007 0.6054 0.136 Uiso 1 calc . . R
O35 O 0.2195(3) 0.3401(2) 0.6993(2) 0.0322(13) Uani 1 d . . .
O36 O 0.2164(4) 0.4370(3) 0.6874(3) 0.0544(18) Uani 1 d . . .
H36A H 0.2286 0.4280 0.6560 0.082 Uiso 1 calc . . R
N1 N 0.5455(6) 0.0717(5) 0.6327(4) 0.073(3) Uani 1 d . . .
N2 N 0.0929(5) 0.4084(4) 0.8644(3) 0.052(2) Uani 1 d . . .
C1 C 0.4898(8) 0.0399(6) 0.6339(5) 0.081(4) Uani 1 d . . .
H1A H 0.4949 -0.0007 0.6360 0.097 Uiso 1 calc . . R
C2 C 0.4228(7) 0.0628(4) 0.6324(5) 0.065(3) Uani 1 d . . .
H2A H 0.3832 0.0390 0.6346 0.079 Uiso 1 calc . . R
C3 C 0.5417(6) 0.1292(6) 0.6270(4) 0.064(3) Uani 1 d . . .
H3A H 0.5828 0.1512 0.6253 0.077 Uiso 1 calc . . R
C4 C 0.4776(5) 0.1568(4) 0.6235(4) 0.047(2) Uani 1 d . . .
H4A H 0.4750 0.1973 0.6186 0.057 Uiso 1 calc . . R
C5 C 0.4176(5) 0.1238(4) 0.6272(3) 0.040(2) Uani 1 d . . .
C6 C 0.3460(6) 0.1546(5) 0.6252(4) 0.051(3) Uani 1 d . . .
C7 C 0.1102(6) 0.4560(5) 0.8359(5) 0.062(3) Uani 1 d . . .
H7A H 0.0987 0.4929 0.8498 0.074 Uiso 1 calc . . R
C8 C 0.1441(5) 0.4519(4) 0.7872(4) 0.050(2) Uani 1 d . . .
H8A H 0.1549 0.4857 0.7674 0.060 Uiso 1 calc . . R
C9 C 0.1097(5) 0.3560(4) 0.8462(4) 0.045(2) Uani 1 d . . .
H9A H 0.0973 0.3231 0.8667 0.054 Uiso 1 calc . . R
C10 C 0.1452(4) 0.3491(3) 0.7974(3) 0.0292(17) Uani 1 d . . .
H10A H 0.1572 0.3117 0.7852 0.035 Uiso 1 calc . . R
C11 C 0.1629(4) 0.3973(3) 0.7665(3) 0.0293(18) Uani 1 d . . .
C12 C 0.2021(4) 0.3921(3) 0.7137(3) 0.0316(18) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mo1 3.1890(12) . ?
Mn1 Mo2 3.1945(12) . ?
Mn1 Mo3 3.1740(12) . ?
Mn1 Mo5 3.1838(12) . ?
Mn1 Mo8 3.1829(12) . ?
Mn1 Mo9 3.1930(12) . ?
Mn1 O3 1.888(5) . ?
Mn1 O5 1.881(5) . ?
Mn1 O10 1.885(5) . ?
Mn1 O16 1.899(5) . ?
Mn1 O21 1.897(5) . ?
Mn1 O25 1.902(5) . ?
Dy1 O1W 2.382(6) . ?
Dy1 O2W 2.398(5) . ?
Dy1 O3W 2.415(6) . ?
Dy1 O4W 2.398(5) . ?
Dy1 O5W 2.422(5) . ?
Dy1 O6W 2.351(5) . ?
Dy1 O33 2.274(6) . ?
Dy1 O35 2.310(5) . ?
Mo1 O1 1.710(5) . ?
Mo1 O2 1.703(6) . ?
Mo1 O3 2.232(5) . ?
Mo1 O4 1.912(5) . ?
Mo1 O5 2.249(5) . ?
Mo1 O6 2.064(5) . ?
Mo2 Mo4 3.2123(9) . ?
Mo2 O3 2.284(5) . ?
Mo2 O6 2.036(5) . ?
Mo2 O7 1.708(5) . ?
Mo2 O8 1.696(5) . ?
Mo2 O9 1.903(5) . ?
Mo2 O10 2.211(5) . ?
Mo3 Mo9 3.2043(9) . ?
Mo3 O5 2.220(5) . ?
Mo3 O6 2.070(5) . ?
Mo3 O10 2.261(5) . ?
Mo3 O11 1.699(6) . ?
Mo3 O12 1.705(6) . ?
Mo3 O13 1.911(5) . ?
Mo4 Mo5 3.2160(9) . ?
Mo4 O9 1.937(5) . ?
Mo4 O10 2.269(5) . ?
Mo4 O14 1.697(6) . ?
Mo4 O15 1.706(5) . ?
Mo4 O16 2.211(5) . ?
Mo4 O17 1.986(5) . ?
Mo5 O16 2.211(5) . ?
Mo5 O17 1.881(5) . ?
Mo5 O18 1.698(6) . ?
Mo5 O19 1.709(6) . ?
Mo5 O20 2.067(5) . ?
Mo5 O21 2.246(5) . ?
Mo6 O16 2.240(5) . ?
Mo6 O20 2.068(5) . ?
Mo6 O22 1.698(6) . ?
Mo6 O23 1.710(5) . ?
Mo6 O24 1.895(5) . ?
Mo6 O25 2.246(5) . ?
Mo7 O20 2.059(5) . ?
Mo7 O21 2.239(5) . ?
Mo7 O25 2.210(5) . ?
Mo7 O26 1.712(5) . ?
Mo7 O27 1.693(5) . ?
Mo7 O28 1.899(5) . ?
Mo8 O3 2.245(5) . ?
Mo8 O4 1.946(5) . ?
Mo8 O24 1.973(5) . ?
Mo8 O25 2.217(5) . ?
Mo8 O29 1.697(5) . ?
Mo8 O30 1.694(5) . ?
Mo9 O5 2.245(5) . ?
Mo9 O13 1.939(5) . ?
Mo9 O21 2.219(5) . ?
Mo9 O28 1.994(5) . ?
Mo9 O31 1.712(5) . ?
Mo9 O32 1.704(5) . ?
O33 C6 1.219(11) . ?
O34 H34A 0.8200 . ?
O34 C6 1.252(13) . ?
O35 C12 1.277(9) . ?
O36 H36A 0.8200 . ?
O36 C12 1.236(9) . ?
N1 C1 1.284(16) . ?
N1 C3 1.318(15) . ?
N2 C7 1.327(13) . ?
N2 C9 1.311(12) . ?
C1 H1A 0.9300 . ?
C1 C2 1.377(16) . ?
C2 H2A 0.9300 . ?
C2 C5 1.400(13) . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(14) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(13) . ?
C5 C6 1.533(14) . ?
C7 H7A 0.9300 . ?
C7 C8 1.347(13) . ?
C8 H8A 0.9300 . ?
C8 C11 1.387(11) . ?
C9 H9A 0.9300 . ?
C9 C10 1.369(12) . ?
C10 H10A 0.9300 . ?
C10 C11 1.369(11) . ?
C11 C12 1.484(11) . ?

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
Mo1 Mn1 Mo2 62.91(2) . . ?
Mo1 Mn1 Mo9 86.77(3) . . ?
Mo3 Mn1 Mo1 63.48(3) . . ?
Mo3 Mn1 Mo2 63.31(2) . . ?
Mo3 Mn1 Mo5 111.69(3) . . ?
Mo3 Mn1 Mo8 124.44(4) . . ?
Mo3 Mn1 Mo9 60.43(2) . . ?
Mo5 Mn1 Mo1 172.70(4) . . ?
Mo5 Mn1 Mo2 120.75(4) . . ?
Mo5 Mn1 Mo9 86.01(3) . . ?
Mo8 Mn1 Mo1 61.09(2) . . ?
Mo8 Mn1 Mo2 88.19(3) . . ?
Mo8 Mn1 Mo5 123.85(4) . . ?
Mo8 Mn1 Mo9 118.78(4) . . ?
Mo9 Mn1 Mo2 123.40(4) . . ?
O3 Mn1 Mo1 43.39(14) . . ?
O3 Mn1 Mo2 44.85(14) . . ?
O3 Mn1 Mo3 91.02(14) . . ?
O3 Mn1 Mo5 143.85(15) . . ?
O3 Mn1 Mo8 43.94(14) . . ?
O3 Mn1 Mo9 130.12(15) . . ?
O3 Mn1 O16 100.9(2) . . ?
O3 Mn1 O21 169.4(2) . . ?
O3 Mn1 O25 87.1(2) . . ?
O5 Mn1 Mo1 43.86(14) . . ?
O5 Mn1 Mo2 89.50(14) . . ?
O5 Mn1 Mo3 43.35(14) . . ?
O5 Mn1 Mo5 128.84(15) . . ?
O5 Mn1 Mo8 94.52(15) . . ?
O5 Mn1 Mo9 43.65(14) . . ?
O5 Mn1 O3 87.1(2) . . ?
O5 Mn1 O10 87.5(2) . . ?
O5 Mn1 O16 170.0(2) . . ?
O5 Mn1 O21 86.6(2) . . ?
O5 Mn1 O25 100.5(2) . . ?
O10 Mn1 Mo1 89.70(14) . . ?
O10 Mn1 Mo2 42.57(14) . . ?
O10 Mn1 Mo3 44.64(14) . . ?
O10 Mn1 Mo5 89.96(15) . . ?
O10 Mn1 Mo8 130.74(15) . . ?
O10 Mn1 Mo9 95.93(14) . . ?
O10 Mn1 O3 87.2(2) . . ?
O10 Mn1 O16 86.8(2) . . ?
O10 Mn1 O21 100.9(2) . . ?
O10 Mn1 O25 169.9(2) . . ?
O16 Mn1 Mo1 144.29(15) . . ?
O16 Mn1 Mo2 91.93(14) . . ?
O16 Mn1 Mo3 129.58(14) . . ?
O16 Mn1 Mo5 42.94(14) . . ?
O16 Mn1 Mo8 95.42(14) . . ?
O16 Mn1 Mo9 128.94(15) . . ?
O16 Mn1 O25 86.0(2) . . ?
O21 Mn1 Mo1 129.06(15) . . ?
O21 Mn1 Mo2 143.48(15) . . ?
O21 Mn1 Mo3 90.14(15) . . ?
O21 Mn1 Mo5 43.98(14) . . ?
O21 Mn1 Mo8 128.31(15) . . ?
O21 Mn1 Mo9 42.92(14) . . ?
O21 Mn1 O16 86.4(2) . . ?
O21 Mn1 O25 85.8(2) . . ?
O25 Mn1 Mo1 91.93(15) . . ?
O25 Mn1 Mo2 130.56(15) . . ?
O25 Mn1 Mo3 143.89(15) . . ?
O25 Mn1 Mo5 89.69(15) . . ?
O25 Mn1 Mo8 43.15(14) . . ?
O25 Mn1 Mo9 94.16(14) . . ?
O1W Dy1 O2W 72.3(2) . . ?
O1W Dy1 O3W 75.2(3) . . ?
O1W Dy1 O4W 138.9(2) . . ?
O1W Dy1 O5W 139.7(2) . . ?
O2W Dy1 O3W 75.5(2) . . ?
O2W Dy1 O5W 71.2(2) . . ?
O3W Dy1 O5W 79.6(2) . . ?
O4W Dy1 O2W 124.2(2) . . ?
O4W Dy1 O3W 141.6(2) . . ?
O4W Dy1 O5W 77.69(18) . . ?
O6W Dy1 O1W 73.1(2) . . ?
O6W Dy1 O2W 144.27(19) . . ?
O6W Dy1 O3W 103.8(2) . . ?
O6W Dy1 O4W 78.80(17) . . ?
O6W Dy1 O5W 144.43(18) . . ?
O33 Dy1 O1W 82.7(3) . . ?
O33 Dy1 O2W 70.2(2) . . ?
O33 Dy1 O3W 143.5(2) . . ?
O33 Dy1 O4W 71.49(19) . . ?
O33 Dy1 O5W 100.5(2) . . ?
O33 Dy1 O6W 96.9(2) . . ?
O33 Dy1 O35 141.7(2) . . ?
O35 Dy1 O1W 125.2(2) . . ?
O35 Dy1 O2W 138.28(19) . . ?
O35 Dy1 O3W 74.2(2) . . ?
O35 Dy1 O4W 70.50(18) . . ?
O35 Dy1 O5W 75.60(18) . . ?
O35 Dy1 O6W 71.57(18) . . ?
O1 Mo1 Mn1 131.4(2) . . ?
O1 Mo1 O3 96.2(2) . . ?
O1 Mo1 O4 100.7(2) . . ?
O1 Mo1 O5 162.6(2) . . ?
O1 Mo1 O6 92.2(2) . . ?
O2 Mo1 Mn1 123.8(2) . . ?
O2 Mo1 O1 104.3(3) . . ?
O2 Mo1 O3 159.3(2) . . ?
O2 Mo1 O4 103.2(3) . . ?
O2 Mo1 O5 88.6(2) . . ?
O2 Mo1 O6 101.3(2) . . ?
O3 Mo1 Mn1 35.52(12) . . ?
O3 Mo1 O5 70.80(16) . . ?
O4 Mo1 Mn1 76.96(14) . . ?
O4 Mo1 O3 75.25(18) . . ?
O4 Mo1 O5 87.38(18) . . ?
O4 Mo1 O6 148.43(19) . . ?
O5 Mo1 Mn1 35.43(11) . . ?
O6 Mo1 Mn1 72.94(14) . . ?
O6 Mo1 O3 74.78(18) . . ?
O6 Mo1 O5 73.58(18) . . ?
Mn1 Mo2 Mo4 59.88(2) . . ?
O3 Mo2 Mn1 35.66(11) . . ?
O3 Mo2 Mo4 86.51(12) . . ?
O6 Mo2 Mn1 73.10(13) . . ?
O6 Mo2 Mo4 119.40(14) . . ?
O6 Mo2 O3 74.17(18) . . ?
O6 Mo2 O10 74.54(18) . . ?
O7 Mo2 Mn1 124.09(18) . . ?
O7 Mo2 Mo4 134.29(18) . . ?
O7 Mo2 O3 88.7(2) . . ?
O7 Mo2 O6 102.7(2) . . ?
O7 Mo2 O9 100.8(2) . . ?
O7 Mo2 O10 159.3(2) . . ?
O8 Mo2 Mn1 130.1(2) . . ?
O8 Mo2 Mo4 89.9(2) . . ?
O8 Mo2 O3 162.9(2) . . ?
O8 Mo2 O6 93.3(2) . . ?
O8 Mo2 O7 105.6(3) . . ?
O8 Mo2 O9 100.4(2) . . ?
O8 Mo2 O10 95.1(2) . . ?
O9 Mo2 Mn1 76.42(14) . . ?
O9 Mo2 Mo4 33.54(15) . . ?
O9 Mo2 O3 85.71(19) . . ?
O9 Mo2 O6 148.5(2) . . ?
O9 Mo2 O10 76.05(19) . . ?
O10 Mo2 Mn1 35.21(12) . . ?
O10 Mo2 Mo4 44.93(12) . . ?
O10 Mo2 O3 70.73(16) . . ?
Mn1 Mo3 Mo9 60.08(2) . . ?
O5 Mo3 Mn1 35.57(12) . . ?
O5 Mo3 Mo9 44.46(12) . . ?
O5 Mo3 O10 71.08(17) . . ?
O6 Mo3 Mn1 73.22(13) . . ?
O6 Mo3 Mo9 118.38(14) . . ?
O6 Mo3 O5 74.08(18) . . ?
O6 Mo3 O10 72.82(18) . . ?
O10 Mo3 Mn1 35.85(12) . . ?
O10 Mo3 Mo9 88.45(12) . . ?
O11 Mo3 Mn1 123.3(2) . . ?
O11 Mo3 Mo9 136.6(2) . . ?
O11 Mo3 O5 158.8(2) . . ?
O11 Mo3 O6 101.6(2) . . ?
O11 Mo3 O10 87.8(2) . . ?
O11 Mo3 O12 104.6(3) . . ?
O11 Mo3 O13 102.8(3) . . ?
O12 Mo3 Mn1 131.6(2) . . ?
O12 Mo3 Mo9 91.0(2) . . ?
O12 Mo3 O5 96.3(2) . . ?
O12 Mo3 O6 91.8(2) . . ?
O12 Mo3 O10 162.1(2) . . ?
O12 Mo3 O13 100.3(2) . . ?
O13 Mo3 Mn1 77.37(14) . . ?
O13 Mo3 Mo9 33.92(15) . . ?
O13 Mo3 O5 76.22(19) . . ?
O13 Mo3 O6 148.9(2) . . ?
O13 Mo3 O10 89.13(19) . . ?
Mn1 Mo4 Mo2 59.78(2) . . ?
Mn1 Mo4 Mo5 59.53(2) . . ?
Mo2 Mo4 Mo5 119.21(2) . . ?
O9 Mo4 Mn1 75.96(14) . . ?
O9 Mo4 Mo2 32.87(14) . . ?
O9 Mo4 Mo5 128.28(14) . . ?
O9 Mo4 O10 74.02(18) . . ?
O9 Mo4 O16 85.13(19) . . ?
O9 Mo4 O17 152.0(2) . . ?
O10 Mo4 Mn1 35.45(12) . . ?
O10 Mo4 Mo2 43.48(12) . . ?
O10 Mo4 Mo5 82.86(12) . . ?
O14 Mo4 Mn1 127.6(2) . . ?
O14 Mo4 Mo2 131.3(2) . . ?
O14 Mo4 Mo5 89.8(2) . . ?
O14 Mo4 O9 98.4(2) . . ?
O14 Mo4 O10 162.2(2) . . ?
O14 Mo4 O15 105.4(3) . . ?
O14 Mo4 O16 92.6(2) . . ?
O14 Mo4 O17 100.9(3) . . ?
O15 Mo4 Mn1 127.02(19) . . ?
O15 Mo4 Mo2 87.28(19) . . ?
O15 Mo4 Mo5 128.00(19) . . ?
O15 Mo4 O9 98.8(2) . . ?
O15 Mo4 O10 91.9(2) . . ?
O15 Mo4 O16 160.7(2) . . ?
O15 Mo4 O17 95.3(2) . . ?
O16 Mo4 Mn1 35.54(12) . . ?
O16 Mo4 Mo2 86.02(12) . . ?
O16 Mo4 Mo5 43.35(12) . . ?
O16 Mo4 O10 70.95(17) . . ?
O17 Mo4 Mn1 76.25(14) . . ?
O17 Mo4 Mo2 125.02(15) . . ?
O17 Mo4 Mo5 32.72(15) . . ?
O17 Mo4 O10 81.55(19) . . ?
O17 Mo4 O16 74.04(19) . . ?
Mn1 Mo5 Mo4 59.95(2) . . ?
O16 Mo5 Mn1 35.81(12) . . ?
O16 Mo5 Mo4 43.34(12) . . ?
O16 Mo5 O21 71.32(16) . . ?
O17 Mo5 Mn1 77.83(15) . . ?
O17 Mo5 Mo4 34.78(15) . . ?
O17 Mo5 O16 76.00(19) . . ?
O17 Mo5 O20 148.8(2) . . ?
O17 Mo5 O21 90.60(19) . . ?
O18 Mo5 Mn1 134.3(2) . . ?
O18 Mo5 Mo4 92.5(2) . . ?
O18 Mo5 O16 98.9(2) . . ?
O18 Mo5 O17 100.4(3) . . ?
O18 Mo5 O19 103.6(3) . . ?
O18 Mo5 O20 90.8(2) . . ?
O18 Mo5 O21 163.2(2) . . ?
O19 Mo5 Mn1 121.5(2) . . ?
O19 Mo5 Mo4 136.7(2) . . ?
O19 Mo5 O16 157.4(2) . . ?
O19 Mo5 O17 102.2(3) . . ?
O19 Mo5 O20 103.3(3) . . ?
O19 Mo5 O21 86.2(2) . . ?
O20 Mo5 Mn1 73.62(13) . . ?
O20 Mo5 Mo4 116.53(13) . . ?
O20 Mo5 O16 73.55(18) . . ?
O20 Mo5 O21 73.47(18) . . ?
O21 Mo5 Mn1 35.91(12) . . ?
O21 Mo5 Mo4 89.26(12) . . ?
O16 Mo6 Mn1 35.41(11) . . ?
O16 Mo6 O25 70.62(16) . . ?
O20 Mo6 Mn1 72.95(14) . . ?
O20 Mo6 O16 72.94(18) . . ?
O20 Mo6 O25 73.72(18) . . ?
O22 Mo6 Mn1 131.91(19) . . ?
O22 Mo6 O16 161.3(2) . . ?
O22 Mo6 O20 90.4(2) . . ?
O22 Mo6 O23 105.2(3) . . ?
O22 Mo6 O24 101.0(3) . . ?
O22 Mo6 O25 96.9(2) . . ?
O23 Mo6 Mn1 122.22(19) . . ?
O23 Mo6 O16 87.3(2) . . ?
O23 Mo6 O20 102.8(2) . . ?
O23 Mo6 O24 103.1(2) . . ?
O23 Mo6 O25 157.7(2) . . ?
O24 Mo6 Mn1 77.08(15) . . ?
O24 Mo6 O16 89.40(19) . . ?
O24 Mo6 O20 147.8(2) . . ?
O24 Mo6 O25 75.03(19) . . ?
O25 Mo6 Mn1 35.51(12) . . ?
O20 Mo7 Mn1 73.40(14) . . ?
O20 Mo7 O21 73.76(18) . . ?
O20 Mo7 O25 74.66(18) . . ?
O21 Mo7 Mn1 35.63(12) . . ?
O25 Mo7 Mn1 35.61(12) . . ?
O25 Mo7 O21 71.04(17) . . ?
O26 Mo7 Mn1 131.15(19) . . ?
O26 Mo7 O20 90.7(2) . . ?
O26 Mo7 O21 95.8(2) . . ?
O26 Mo7 O25 162.4(2) . . ?
O26 Mo7 O28 99.7(2) . . ?
O27 Mo7 Mn1 124.54(18) . . ?
O27 Mo7 O20 103.4(2) . . ?
O27 Mo7 O21 160.2(2) . . ?
O27 Mo7 O25 89.2(2) . . ?
O27 Mo7 O26 103.8(3) . . ?
O27 Mo7 O28 102.2(2) . . ?
O28 Mo7 Mn1 77.97(15) . . ?
O28 Mo7 O20 149.1(2) . . ?
O28 Mo7 O21 76.26(19) . . ?
O28 Mo7 O25 88.77(19) . . ?
O3 Mo8 Mn1 35.70(12) . . ?
O4 Mo8 Mn1 76.74(14) . . ?
O4 Mo8 O3 74.34(18) . . ?
O4 Mo8 O24 153.7(2) . . ?
O4 Mo8 O25 85.09(19) . . ?
O24 Mo8 Mn1 76.96(14) . . ?
O24 Mo8 O3 83.60(19) . . ?
O24 Mo8 O25 74.28(19) . . ?
O25 Mo8 Mn1 35.93(12) . . ?
O25 Mo8 O3 71.62(16) . . ?
O29 Mo8 Mn1 128.66(19) . . ?
O29 Mo8 O3 93.5(2) . . ?
O29 Mo8 O4 100.6(2) . . ?
O29 Mo8 O24 94.8(2) . . ?
O29 Mo8 O25 162.2(2) . . ?
O30 Mo8 Mn1 126.97(19) . . ?
O30 Mo8 O3 161.0(2) . . ?
O30 Mo8 O4 95.7(2) . . ?
O30 Mo8 O24 101.0(2) . . ?
O30 Mo8 O25 91.7(2) . . ?
O30 Mo8 O29 104.4(3) . . ?
Mn1 Mo9 Mo3 59.49(2) . . ?
O5 Mo9 Mn1 35.34(11) . . ?
O5 Mo9 Mo3 43.83(12) . . ?
O13 Mo9 Mn1 76.55(14) . . ?
O13 Mo9 Mo3 33.37(15) . . ?
O13 Mo9 O5 75.08(19) . . ?
O13 Mo9 O21 82.96(19) . . ?
O13 Mo9 O28 153.5(2) . . ?
O21 Mo9 Mn1 35.61(12) . . ?
O21 Mo9 Mo3 84.00(12) . . ?
O21 Mo9 O5 70.94(16) . . ?
O28 Mo9 Mn1 76.96(14) . . ?
O28 Mo9 Mo3 127.66(14) . . ?
O28 Mo9 O5 83.87(18) . . ?
O28 Mo9 O21 74.95(18) . . ?
O31 Mo9 Mn1 125.15(19) . . ?
O31 Mo9 Mo3 88.83(19) . . ?
O31 Mo9 O5 90.4(2) . . ?
O31 Mo9 O13 101.6(2) . . ?
O31 Mo9 O21 159.1(2) . . ?
O31 Mo9 O28 94.4(2) . . ?
O32 Mo9 Mn1 129.29(19) . . ?
O32 Mo9 Mo3 130.95(19) . . ?
O32 Mo9 O5 163.7(2) . . ?
O32 Mo9 O13 97.6(2) . . ?
O32 Mo9 O21 93.9(2) . . ?
O32 Mo9 O28 98.3(2) . . ?
O32 Mo9 O31 105.5(3) . . ?
Mn1 O3 Mo1 101.1(2) . . ?
Mn1 O3 Mo2 99.5(2) . . ?
Mn1 O3 Mo8 100.4(2) . . ?
Mo1 O3 Mo2 95.03(17) . . ?
Mo1 O3 Mo8 92.64(17) . . ?
Mo8 O3 Mo2 156.9(2) . . ?
Mo1 O4 Mo8 114.1(2) . . ?
Mn1 O5 Mo1 100.7(2) . . ?
Mn1 O5 Mo3 101.1(2) . . ?
Mn1 O5 Mo9 101.0(2) . . ?
Mo3 O5 Mo1 97.00(17) . . ?
Mo3 O5 Mo9 91.71(17) . . ?
Mo9 O5 Mo1 154.5(2) . . ?
Mo1 O6 Mo3 108.1(2) . . ?
Mo2 O6 Mo1 108.7(2) . . ?
Mo2 O6 Mo3 109.0(2) . . ?
Mo2 O9 Mo4 113.6(2) . . ?
Mn1 O10 Mo2 102.2(2) . . ?
Mn1 O10 Mo3 99.51(19) . . ?
Mn1 O10 Mo4 100.2(2) . . ?
Mo2 O10 Mo3 96.70(18) . . ?
Mo2 O10 Mo4 91.59(17) . . ?
Mo3 O10 Mo4 156.4(2) . . ?
Mo3 O13 Mo9 112.7(2) . . ?
Mn1 O16 Mo4 101.9(2) . . ?
Mn1 O16 Mo5 101.3(2) . . ?
Mn1 O16 Mo6 101.5(2) . . ?
Mo4 O16 Mo5 93.31(17) . . ?
Mo4 O16 Mo6 151.5(2) . . ?
Mo5 O16 Mo6 97.99(18) . . ?
Mo5 O17 Mo4 112.5(2) . . ?
Mo5 O20 Mo6 108.6(2) . . ?
Mo7 O20 Mo5 109.3(2) . . ?
Mo7 O20 Mo6 107.3(2) . . ?
Mn1 O21 Mo5 100.1(2) . . ?
Mn1 O21 Mo7 100.9(2) . . ?
Mn1 O21 Mo9 101.5(2) . . ?
Mo7 O21 Mo5 97.24(18) . . ?
Mo9 O21 Mo5 153.9(2) . . ?
Mo9 O21 Mo7 92.85(18) . . ?
Mo6 O24 Mo8 113.9(2) . . ?
Mn1 O25 Mo6 101.2(2) . . ?
Mn1 O25 Mo7 101.8(2) . . ?
Mn1 O25 Mo8 100.9(2) . . ?
Mo7 O25 Mo6 96.44(18) . . ?
Mo7 O25 Mo8 153.1(2) . . ?
Mo8 O25 Mo6 93.19(17) . . ?
Mo7 O28 Mo9 112.1(2) . . ?
C6 O33 Dy1 142.7(7) . . ?
C6 O34 H34A 109.5 . . ?
C12 O35 Dy1 141.3(5) . . ?
C12 O36 H36A 109.5 . . ?
C1 N1 C3 121.1(11) . . ?
C9 N2 C7 120.5(9) . . ?
N1 C1 H1A 118.3 . . ?
N1 C1 C2 123.3(11) . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 H2A 121.8 . . ?
C1 C2 C5 116.4(12) . . ?
C5 C2 H2A 121.8 . . ?
N1 C3 H3A 119.7 . . ?
N1 C3 C4 120.7(12) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4A 120.5 . . ?
C2 C5 C6 121.3(10) . . ?
C4 C5 C2 119.4(10) . . ?
C4 C5 C6 119.3(8) . . ?
O33 C6 O34 126.6(10) . . ?
O33 C6 C5 116.4(10) . . ?
O34 C6 C5 116.9(9) . . ?
N2 C7 H7A 119.4 . . ?
N2 C7 C8 121.1(9) . . ?
C8 C7 H7A 119.4 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 C11 120.1(9) . . ?
C11 C8 H8A 120.0 . . ?
N2 C9 H9A 119.5 . . ?
N2 C9 C10 121.0(9) . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10A 120.0 . . ?
C8 C11 C12 120.8(8) . . ?
C10 C11 C8 117.2(8) . . ?
C10 C11 C12 122.0(7) . . ?
O35 C12 C11 116.0(7) . . ?
O36 C12 O35 124.7(8) . . ?
O36 C12 C11 119.3(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34A O10W 0.82 1.98 2.697(17) 145.0 4_456
O36 H36A O3W 0.82 1.90 2.694(9) 162.4 .

_olex2_submission_special_instructions 'No special instructions were received'
