# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1456563'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Cu2 Mo16 N24 O57'
_chemical_formula_weight         3332.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Cmca '

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

_cell_length_a                   26.9829(10)
_cell_length_b                   37.6059(15)
_cell_length_c                   19.3314(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19615.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      28.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12672
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_T_max  0.6103
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69989
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         28.32
_reflns_number_total             12443
_reflns_number_gt                8297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0801P)²+283.2398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12443
_refine_ls_number_parameters     616
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.27520(2) 0.65190(4) 0.01471(17) Uani 1 2 d S . .
Cu1 Cu 0.5000 0.48616(3) 0.80491(7) 0.0259(3) Uani 1 2 d S . .
C1 C 0.3114(3) 0.29916(18) 0.5829(4) 0.0240(15) Uani 1 1 d . . .
H1A H 0.2830 0.2998 0.6102 0.029 Uiso 1 1 calc R . .
N1 N 0.3124(2) 0.27791(15) 0.5273(3) 0.0244(13) Uani 1 1 d . . .
O1 O 0.6664(2) 0.62715(15) 0.9011(3) 0.0399(15) Uani 1 1 d . . .
O1W O 0.5000 0.48494(19) 0.9260(4) 0.0285(16) Uani 1 2 d S . .
Mo2 Mo 0.41413(2) 0.274622(15) 0.78955(3) 0.01830(14) Uani 1 1 d . . .
Cu2 Cu 0.2500 0.2500 0.5000 0.0235(3) Uani 1 2 d S . .
C2 C 0.3527(3) 0.27782(19) 0.4886(4) 0.0306(17) Uani 1 1 d . . .
H2A H 0.3535 0.2631 0.4500 0.037 Uiso 1 1 calc R . .
N2 N 0.5552(2) 0.52302(16) 0.8067(3) 0.0274(14) Uani 1 1 d . . .
O2 O 0.4071(2) 0.38188(16) 0.6489(3) 0.0405(15) Uani 1 1 d . . .
Mo3 Mo 0.5000 0.21471(2) 0.79409(4) 0.01629(17) Uani 1 2 d S . .
O3 O 0.24610(19) 0.42459(12) 1.0494(3) 0.0245(11) Uani 1 1 d . . .
C3 C 0.3938(3) 0.2987(2) 0.5031(4) 0.0299(17) Uani 1 1 d . . .
H3A H 0.4215 0.2980 0.4744 0.036 Uiso 1 1 calc R . .
N3 N 0.4479(2) 0.44699(15) 0.8030(3) 0.0228(12) Uani 1 1 d . . .
Mo4 Mo 0.24739(2) 0.409816(16) 0.93425(3) 0.02207(15) Uani 1 1 d . . .
O4 O 0.2463(2) 0.52995(14) 0.8420(3) 0.0317(13) Uani 1 1 d . . .
C4 C 0.3932(3) 0.3207(2) 0.5606(4) 0.0329(18) Uani 1 1 d . . .
H4A H 0.4200 0.3352 0.5713 0.040 Uiso 1 1 calc R . .
N4 N 0.3454(2) 0.34075(17) 0.6620(3) 0.0290(14) Uani 1 1 d . . .
H4B H 0.3218 0.3344 0.6892 0.035 Uiso 1 1 calc R . .
Mo5 Mo 0.5000 0.33646(2) 0.78524(4) 0.01878(18) Uani 1 2 d S . .
O5 O 0.39495(19) 0.47018(14) 0.9541(3) 0.0307(12) Uani 1 1 d . . .
N5 N 0.3925(3) 0.40752(17) 0.7811(4) 0.0320(15) Uani 1 1 d . . .
C5 C 0.3517(3) 0.32038(19) 0.6009(4) 0.0250(15) Uani 1 1 d . . .
Mo6 Mo 0.41484(2) 0.215503(16) 0.65602(3) 0.01805(14) Uani 1 1 d . . .
O6 O 0.31623(17) 0.52198(12) 0.9497(2) 0.0196(10) Uani 1 1 d . . .
C6 C 0.3730(3) 0.36943(18) 0.6821(4) 0.0243(15) Uani 1 1 d . . .
N6 N 0.4101(2) 0.40051(17) 0.8449(3) 0.0271(14) Uani 1 1 d . . .
Mo7 Mo 0.24706(2) 0.530466(15) 0.92925(3) 0.01873(14) Uani 1 1 d . . .
O7 O 0.17673(18) 0.52177(13) 0.9492(3) 0.0267(11) Uani 1 1 d . . .
N7 N 0.4438(2) 0.42391(17) 0.8576(3) 0.0285(14) Uani 1 1 d . . .
C7 C 0.3535(3) 0.3854(2) 0.7493(5) 0.0357(19) Uani 1 1 d . . .
H7A H 0.3244 0.3998 0.7399 0.043 Uiso 1 1 calc R . .
H7B H 0.3440 0.3665 0.7809 0.043 Uiso 1 1 calc R . .
Mo8 Mo 0.33348(2) 0.470705(15) 0.93363(3) 0.01951(14) Uani 1 1 d . . .
N8 N 0.6016(2) 0.59027(17) 0.9257(4) 0.0310(15) Uani 1 1 d . . .
H8B H 0.5806 0.5853 0.9577 0.037 Uiso 1 1 calc R . .
C8 C 0.4160(3) 0.43647(19) 0.7563(4) 0.0274(16) Uani 1 1 d . . .
H8A H 0.4104 0.4471 0.7136 0.033 Uiso 1 1 calc R . .
O8 O 0.0995(2) 0.47036(17) 0.9503(4) 0.0482(17) Uani 1 1 d . . .
Mo9 Mo 0.5000 0.15408(2) 0.65866(4) 0.02035(19) Uani 1 2 d S . .
N9 N 0.6524(2) 0.66588(15) 1.0201(3) 0.0255(13) Uani 1 1 d . . .
C9 C 0.5630(3) 0.54420(19) 0.8620(4) 0.0244(15) Uani 1 1 d . . .
H9A H 0.5410 0.5424 0.8989 0.029 Uiso 1 1 calc R . .
O9 O 0.1637(2) 0.47171(16) 0.8437(3) 0.0397(15) Uani 1 1 d . . .
Mo10 Mo 0.16110(2) 0.471072(17) 0.93166(4) 0.02725(16) Uani 1 1 d . . .
O10 O 0.2447(2) 0.36641(13) 0.9573(3) 0.0339(13) Uani 1 1 d . . .
N10 N 0.6769(3) 0.68938(17) 0.9823(4) 0.0425(19) Uani 1 1 d . . .
C10 C 0.5892(4) 0.5249(2) 0.7555(5) 0.042(2) Uani 1 1 d . . .
H10A H 0.5847 0.5107 0.7165 0.050 Uiso 1 1 calc R . .
N11 N 0.7054(2) 0.70855(15) 1.0243(3) 0.0219(12) Uani 1 1 d . . .
C11 C 0.6300(4) 0.5467(3) 0.7585(5) 0.052(3) Uani 1 1 d . . .
H11A H 0.6533 0.5465 0.7230 0.063 Uiso 1 1 calc R . .
O12 O 0.5000 0.26977(17) 0.7747(4) 0.0214(14) Uani 1 2 d S . .
N12 N 0.6952(2) 0.69639(18) 1.0903(3) 0.0300(14) Uani 1 1 d . . .
C12 C 0.6363(4) 0.5691(2) 0.8145(5) 0.044(2) Uani 1 1 d . . .
H12A H 0.6634 0.5844 0.8168 0.053 Uiso 1 1 calc R . .
O13 O 0.5000 0.32059(18) 0.6714(3) 0.0234(15) Uani 1 2 d S . .
C13 C 0.6152(3) 0.6401(2) 1.0008(4) 0.0287(16) Uani 1 1 d . . .
H13A H 0.5843 0.6523 0.9906 0.034 Uiso 1 1 calc R . .
H13B H 0.6093 0.6241 1.0393 0.034 Uiso 1 1 calc R . .
O14 O 0.35292(19) 0.27502(15) 0.7703(3) 0.0310(12) Uani 1 1 d . . .
C14 C 0.6637(2) 0.67121(17) 1.0873(3) 0.0174(13) Uani 1 1 d . . .
H14A H 0.6508 0.6587 1.1247 0.021 Uiso 1 1 calc R . .
C15 C 0.6316(3) 0.61856(19) 0.9370(4) 0.0285(17) Uani 1 1 d . . .
O16 O 0.5000 0.16932(17) 0.7724(3) 0.0224(15) Uani 1 2 d S . .
C16 C 0.6015(3) 0.56836(19) 0.8674(4) 0.0291(17) Uani 1 1 d . . .
O17 O 0.41790(18) 0.21525(14) 0.5676(3) 0.0253(11) Uani 1 1 d . . .
O18 O 0.24605(17) 0.47408(13) 0.9468(3) 0.0229(11) Uani 1 1 d . . .
O19 O 0.41706(19) 0.27264(14) 0.8768(3) 0.0279(12) Uani 1 1 d . . .
O20 O 0.5000 0.2744(2) 0.5631(4) 0.0306(17) Uani 1 2 d S . .
O21 O 0.17879(19) 0.42310(13) 0.9501(3) 0.0292(12) Uani 1 1 d . . .
O23 O 0.5000 0.33811(19) 0.8732(4) 0.0274(16) Uani 1 2 d S . .
O24 O 0.5000 0.15457(19) 0.5689(4) 0.0307(17) Uani 1 2 d S . .
O25 O 0.2471(2) 0.41015(16) 0.8458(3) 0.0372(14) Uani 1 1 d . . .
O27 O 0.31498(19) 0.42264(13) 0.9505(3) 0.0258(11) Uani 1 1 d . . .
O28 O 0.3311(2) 0.47166(14) 0.8456(3) 0.0289(12) Uani 1 1 d . . .
O29 O 0.5000 0.1098(2) 0.6799(4) 0.0354(19) Uani 1 2 d S . .
O30 O 0.56776(19) 0.16732(13) 0.6736(3) 0.0240(11) Uani 1 1 d . . .
O32 O 0.43026(18) 0.22302(12) 0.7737(2) 0.0193(10) Uani 1 1 d . . .
O33 O 0.35293(18) 0.21323(14) 0.6746(3) 0.0290(12) Uani 1 1 d . . .
O34 O 0.5000 0.37962(16) 0.7586(4) 0.0249(16) Uani 1 2 d SU . .
O35 O 0.5000 0.21856(17) 0.6707(3) 0.0199(14) Uani 1 2 d S . .
O36 O 0.5000 0.2151(2) 0.8819(4) 0.0258(16) Uani 1 2 d S . .
O37 O 0.43192(19) 0.32194(12) 0.7713(3) 0.0238(11) Uani 1 1 d . . .
O38 O 0.42988(18) 0.26655(12) 0.6721(2) 0.0198(10) Uani 1 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
Mo1 O20 1.717(7) . ?
Mo1 O13 1.748(7) . ?
Mo1 O38 1.959(5) 11_655 ?
Mo1 O38 1.959(5) . ?
Mo1 O35 2.161(7) . ?
Mo1 O12 2.382(7) . ?
Mo1 Mo6 3.2135(8) . ?
Mo1 Mo6 3.2136(8) 11_655 ?
Cu1 N2 2.036(6) . ?
Cu1 N2 2.036(6) 11_655 ?
Cu1 N3 2.037(6) . ?
Cu1 N3 2.037(6) 11_655 ?
Cu1 O1W 2.341(8) . ?
C1 N1 1.339(9) . ?
C1 C5 1.394(10) . ?
N1 C2 1.319(10) . ?
N1 Cu2 2.053(6) . ?
O1 C15 1.213(10) . ?
Mo2 O19 1.691(5) . ?
Mo2 O14 1.693(5) . ?
Mo2 O37 1.877(5) . ?
Mo2 O32 2.012(5) . ?
Mo2 O38 2.329(5) . ?
Mo2 O12 2.3420(12) . ?
Cu2 N11 2.024(6) 12_565 ?
Cu2 N11 2.024(6) 8_546 ?
Cu2 N1 2.053(6) 13_556 ?
C2 C3 1.388(11) . ?
N2 C10 1.349(11) . ?
N2 C9 1.350(9) . ?
O2 C6 1.216(9) . ?
Mo3 O36 1.698(7) . ?
Mo3 O16 1.758(6) . ?
Mo3 O32 1.948(5) 11_655 ?
Mo3 O32 1.948(5) . ?
Mo3 O12 2.105(7) . ?
Mo3 O35 2.390(7) . ?
O3 Mo7 1.740(5) 3_567 ?
O3 Mo4 2.294(5) . ?
C3 C4 1.386(11) . ?
N3 C8 1.308(9) . ?
N3 N7 1.370(9) . ?
Mo4 O10 1.694(5) . ?
Mo4 O25 1.710(6) . ?
Mo4 O27 1.912(5) . ?
Mo4 O21 1.942(5) . ?
Mo4 O18 2.429(5) . ?
O4 Mo7 1.687(5) . ?
C4 C5 1.363(11) . ?
N4 C6 1.367(9) . ?
N4 C5 1.418(10) . ?
Mo5 O23 1.702(7) . ?
Mo5 O34 1.703(6) . ?
Mo5 O37 1.935(5) 11_655 ?
Mo5 O37 1.935(5) . ?
Mo5 O13 2.280(7) . ?
Mo5 O12 2.516(7) . ?
O5 Mo8 1.705(5) . ?
N5 N6 1.346(9) . ?
N5 C8 1.347(10) . ?
N5 C7 1.477(10) . ?
Mo6 O33 1.711(5) . ?
Mo6 O17 1.712(5) . ?
Mo6 O30 1.902(5) 11_655 ?
Mo6 O38 1.987(5) . ?
Mo6 O35 2.3182(11) . ?
Mo6 O32 2.330(5) . ?
O6 Mo7 1.934(5) . ?
O6 Mo8 2.008(5) . ?
O6 Mo8 2.319(5) 3_567 ?
C6 C7 1.525(11) . ?
N6 N7 1.289(8) . ?
Mo7 O3 1.740(5) 3_567 ?
Mo7 O7 1.964(5) . ?
Mo7 O18 2.148(5) . ?
Mo7 O18 2.403(5) 3_567 ?
O7 Mo10 1.982(5) . ?
O7 Mo10 2.357(5) 3_567 ?
Mo8 O28 1.703(5) . ?
Mo8 O27 1.903(5) . ?
Mo8 O6 2.319(5) 3_567 ?
Mo8 O18 2.376(5) . ?
N8 C15 1.354(9) . ?
N8 C16 1.396(10) . ?
O8 Mo10 1.700(6) . ?
Mo9 O29 1.715(7) . ?
Mo9 O24 1.735(8) . ?
Mo9 O30 1.917(5) 11_655 ?
Mo9 O30 1.917(5) . ?
Mo9 O16 2.272(7) . ?
Mo9 O35 2.436(6) . ?
N9 N10 1.323(9) . ?
N9 C14 1.350(9) . ?
N9 C13 1.444(9) . ?
C9 C16 1.383(10) . ?
O9 Mo10 1.702(6) . ?
Mo10 O21 1.900(5) . ?
Mo10 O18 2.313(5) . ?
Mo10 O7 2.357(5) 3_567 ?
N10 N11 1.330(9) . ?
C10 C11 1.377(13) . ?
N11 N12 1.383(8) . ?
N11 Cu2 2.024(6) 8_556 ?
C11 C12 1.382(13) . ?
O12 Mo2 2.3421(12) 11_655 ?
N12 C14 1.273(9) . ?
C12 C16 1.389(12) . ?
C13 C15 1.541(11) . ?
O18 Mo7 2.403(5) 3_567 ?
O30 Mo6 1.902(5) 11_655 ?
O35 Mo6 2.3183(10) 11_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Mo1 O13 103.4(3) . . ?
O20 Mo1 O38 101.34(14) . 11_655 ?
O13 Mo1 O38 96.84(15) . 11_655 ?
O20 Mo1 O38 101.34(14) . . ?
O13 Mo1 O38 96.83(15) . . ?
O38 Mo1 O38 149.9(3) 11_655 . ?
O20 Mo1 O35 98.7(3) . . ?
O13 Mo1 O35 157.9(3) . . ?
O38 Mo1 O35 78.63(14) 11_655 . ?
O38 Mo1 O35 78.63(14) . . ?
O20 Mo1 O12 174.1(3) . . ?
O13 Mo1 O12 82.5(3) . . ?
O38 Mo1 O12 77.70(14) 11_655 . ?
O38 Mo1 O12 77.70(14) . . ?
O35 Mo1 O12 75.4(2) . . ?
O20 Mo1 Mo6 90.73(18) . . ?
O13 Mo1 Mo6 132.59(6) . . ?
O38 Mo1 Mo6 124.73(14) 11_655 . ?
O38 Mo1 Mo6 35.76(14) . . ?
O35 Mo1 Mo6 46.15(3) . . ?
O12 Mo1 Mo6 85.15(11) . . ?
O20 Mo1 Mo6 90.73(18) . 11_655 ?
O13 Mo1 Mo6 132.59(6) . 11_655 ?
O38 Mo1 Mo6 35.76(14) 11_655 11_655 ?
O38 Mo1 Mo6 124.73(14) . 11_655 ?
O35 Mo1 Mo6 46.15(3) . 11_655 ?
O12 Mo1 Mo6 85.15(11) . 11_655 ?
Mo6 Mo1 Mo6 91.30(3) . 11_655 ?
N2 Cu1 N2 94.2(4) . 11_655 ?
N2 Cu1 N3 176.6(2) . . ?
N2 Cu1 N3 89.3(2) 11_655 . ?
N2 Cu1 N3 89.3(2) . 11_655 ?
N2 Cu1 N3 176.6(2) 11_655 11_655 ?
N3 Cu1 N3 87.3(3) . 11_655 ?
N2 Cu1 O1W 89.8(2) . . ?
N2 Cu1 O1W 89.8(2) 11_655 . ?
N3 Cu1 O1W 90.2(2) . . ?
N3 Cu1 O1W 90.2(2) 11_655 . ?
N1 C1 C5 121.8(7) . . ?
C2 N1 C1 118.2(7) . . ?
C2 N1 Cu2 121.9(5) . . ?
C1 N1 Cu2 119.7(5) . . ?
O19 Mo2 O14 105.4(3) . . ?
O19 Mo2 O37 102.6(2) . . ?
O14 Mo2 O37 101.5(2) . . ?
O19 Mo2 O32 95.7(2) . . ?
O14 Mo2 O32 100.7(2) . . ?
O37 Mo2 O32 146.1(2) . . ?
O19 Mo2 O38 163.4(2) . . ?
O14 Mo2 O38 88.0(2) . . ?
O37 Mo2 O38 83.87(19) . . ?
O32 Mo2 O38 71.74(18) . . ?
O19 Mo2 O12 94.2(2) . . ?
O14 Mo2 O12 159.8(3) . . ?
O37 Mo2 O12 78.3(2) . . ?
O32 Mo2 O12 72.1(2) . . ?
O38 Mo2 O12 71.9(2) . . ?
N11 Cu2 N11 179.998(1) 12_565 8_546 ?
N11 Cu2 N1 88.1(2) 12_565 13_556 ?
N11 Cu2 N1 92.0(2) 8_546 13_556 ?
N11 Cu2 N1 91.9(2) 12_565 . ?
N11 Cu2 N1 88.1(2) 8_546 . ?
N1 Cu2 N1 179.998(1) 13_556 . ?
N1 C2 C3 122.9(7) . . ?
C10 N2 C9 116.4(7) . . ?
C10 N2 Cu1 121.3(5) . . ?
C9 N2 Cu1 121.9(5) . . ?
O36 Mo3 O16 104.3(3) . . ?
O36 Mo3 O32 101.58(15) . 11_655 ?
O16 Mo3 O32 96.17(14) . 11_655 ?
O36 Mo3 O32 101.58(15) . . ?
O16 Mo3 O32 96.17(14) . . ?
O32 Mo3 O32 150.1(3) 11_655 . ?
O36 Mo3 O12 99.8(3) . . ?
O16 Mo3 O12 155.9(3) . . ?
O32 Mo3 O12 78.82(14) 11_655 . ?
O32 Mo3 O12 78.82(14) . . ?
O36 Mo3 O35 176.0(3) . . ?
O16 Mo3 O35 79.7(3) . . ?
O32 Mo3 O35 77.79(14) 11_655 . ?
O32 Mo3 O35 77.79(14) . . ?
O12 Mo3 O35 76.2(2) . . ?
Mo7 O3 Mo4 117.7(2) 3_567 . ?
C4 C3 C2 119.3(7) . . ?
C8 N3 N7 106.6(6) . . ?
C8 N3 Cu1 133.3(5) . . ?
N7 N3 Cu1 120.0(4) . . ?
O10 Mo4 O25 105.7(3) . . ?
O10 Mo4 O27 103.9(3) . . ?
O25 Mo4 O27 99.6(3) . . ?
O10 Mo4 O21 99.5(3) . . ?
O25 Mo4 O21 98.8(3) . . ?
O27 Mo4 O21 144.9(2) . . ?
O10 Mo4 O3 88.7(2) . . ?
O25 Mo4 O3 165.5(2) . . ?
O27 Mo4 O3 78.1(2) . . ?
O21 Mo4 O3 76.7(2) . . ?
O10 Mo4 O18 158.8(2) . . ?
O25 Mo4 O18 95.3(2) . . ?
O27 Mo4 O18 75.34(18) . . ?
O21 Mo4 O18 73.39(19) . . ?
O3 Mo4 O18 70.26(17) . . ?
C5 C4 C3 117.6(7) . . ?
C6 N4 C5 126.7(7) . . ?
O23 Mo5 O34 105.5(3) . . ?
O23 Mo5 O37 98.62(17) . 11_655 ?
O34 Mo5 O37 103.11(15) . 11_655 ?
O23 Mo5 O37 98.62(17) . . ?
O34 Mo5 O37 103.10(15) . . ?
O37 Mo5 O37 143.3(3) 11_655 . ?
O23 Mo5 O13 166.9(3) . . ?
O34 Mo5 O13 87.6(3) . . ?
O37 Mo5 O13 77.95(15) 11_655 . ?
O37 Mo5 O13 77.95(15) . . ?
O23 Mo5 O12 96.7(3) . . ?
O34 Mo5 O12 157.7(3) . . ?
O37 Mo5 O12 72.98(14) 11_655 . ?
O37 Mo5 O12 72.99(14) . . ?
O13 Mo5 O12 70.2(2) . . ?
N6 N5 C8 108.5(6) . . ?
N6 N5 C7 121.5(7) . . ?
C8 N5 C7 130.0(7) . . ?
C4 C5 C1 120.2(7) . . ?
C4 C5 N4 124.8(7) . . ?
C1 C5 N4 115.1(7) . . ?
O33 Mo6 O17 104.8(3) . . ?
O33 Mo6 O30 99.0(2) . 11_655 ?
O17 Mo6 O30 99.3(2) . 11_655 ?
O33 Mo6 O38 102.4(2) . . ?
O17 Mo6 O38 98.7(2) . . ?
O30 Mo6 O38 147.3(2) 11_655 . ?
O33 Mo6 O35 160.9(2) . . ?
O17 Mo6 O35 94.3(2) . . ?
O30 Mo6 O35 77.3(2) 11_655 . ?
O38 Mo6 O35 74.4(2) . . ?
O33 Mo6 O32 88.6(2) . . ?
O17 Mo6 O32 165.3(2) . . ?
O30 Mo6 O32 84.09(19) 11_655 . ?
O38 Mo6 O32 72.14(17) . . ?
O35 Mo6 O32 72.4(2) . . ?
O33 Mo6 Mo1 137.59(18) . . ?
O17 Mo6 Mo1 86.82(17) . . ?
O30 Mo6 Mo1 119.56(15) 11_655 . ?
O38 Mo6 Mo1 35.19(14) . . ?
O35 Mo6 Mo1 42.23(16) . . ?
O32 Mo6 Mo1 79.15(11) . . ?
Mo7 O6 Mo8 110.5(2) . . ?
Mo7 O6 Mo8 111.9(2) . 3_567 ?
Mo8 O6 Mo8 102.6(2) . 3_567 ?
O2 C6 N4 124.4(7) . . ?
O2 C6 C7 124.1(7) . . ?
N4 C6 C7 111.4(7) . . ?
N7 N6 N5 106.8(6) . . ?
O4 Mo7 O3 104.4(2) . 3_567 ?
O4 Mo7 O6 102.4(2) . . ?
O3 Mo7 O6 97.2(2) 3_567 . ?
O4 Mo7 O7 100.5(3) . . ?
O3 Mo7 O7 95.8(2) 3_567 . ?
O6 Mo7 O7 149.9(2) . . ?
O4 Mo7 O18 98.4(2) . . ?
O3 Mo7 O18 157.1(2) 3_567 . ?
O6 Mo7 O18 79.47(19) . . ?
O7 Mo7 O18 78.0(2) . . ?
O4 Mo7 O18 175.1(2) . 3_567 ?
O3 Mo7 O18 80.3(2) 3_567 3_567 ?
O6 Mo7 O18 78.19(18) . 3_567 ?
O7 Mo7 O18 77.4(2) . 3_567 ?
O18 Mo7 O18 76.9(2) . 3_567 ?
Mo7 O7 Mo10 109.4(2) . . ?
Mo7 O7 Mo10 110.2(2) . 3_567 ?
Mo10 O7 Mo10 103.8(2) . 3_567 ?
N6 N7 N3 110.0(6) . . ?
N5 C7 C6 109.3(7) . . ?
O28 Mo8 O5 105.6(3) . . ?
O28 Mo8 O27 100.4(2) . . ?
O5 Mo8 O27 101.8(2) . . ?
O28 Mo8 O6 97.2(2) . . ?
O5 Mo8 O6 101.6(2) . . ?
O27 Mo8 O6 145.6(2) . . ?
O28 Mo8 O6 164.0(2) . 3_567 ?
O5 Mo8 O6 88.3(2) . 3_567 ?
O27 Mo8 O6 83.89(19) . 3_567 ?
O6 Mo8 O6 71.9(2) . 3_567 ?
O28 Mo8 O18 93.9(2) . . ?
O5 Mo8 O18 160.3(2) . . ?
O27 Mo8 O18 76.82(19) . . ?
O6 Mo8 O18 72.67(18) . . ?
O6 Mo8 O18 71.97(17) 3_567 . ?
C15 N8 C16 126.6(7) . . ?
N3 C8 N5 108.0(7) . . ?
O29 Mo9 O24 104.4(4) . . ?
O29 Mo9 O30 102.50(16) . 11_655 ?
O24 Mo9 O30 98.50(16) . 11_655 ?
O29 Mo9 O30 102.49(16) . . ?
O24 Mo9 O30 98.50(16) . . ?
O30 Mo9 O30 145.0(3) 11_655 . ?
O29 Mo9 O16 90.8(3) . . ?
O24 Mo9 O16 164.8(3) . . ?
O30 Mo9 O16 77.80(15) 11_655 . ?
O30 Mo9 O16 77.80(15) . . ?
O29 Mo9 O35 160.7(3) . . ?
O24 Mo9 O35 94.9(3) . . ?
O30 Mo9 O35 74.15(15) 11_655 . ?
O30 Mo9 O35 74.15(15) . . ?
O16 Mo9 O35 69.9(2) . . ?
N10 N9 C14 108.6(6) . . ?
N10 N9 C13 130.8(7) . . ?
C14 N9 C13 120.3(6) . . ?
N2 C9 C16 124.3(7) . . ?
O8 Mo10 O9 104.7(3) . . ?
O8 Mo10 O21 101.0(3) . . ?
O9 Mo10 O21 101.0(3) . . ?
O8 Mo10 O7 100.8(3) . . ?
O9 Mo10 O7 98.5(3) . . ?
O21 Mo10 O7 145.9(2) . . ?
O8 Mo10 O18 160.4(3) . . ?
O9 Mo10 O18 94.8(3) . . ?
O21 Mo10 O18 76.9(2) . . ?
O7 Mo10 O18 73.78(19) . . ?
O8 Mo10 O7 88.2(3) . 3_567 ?
O9 Mo10 O7 165.3(2) . 3_567 ?
O21 Mo10 O7 83.1(2) . 3_567 ?
O7 Mo10 O7 71.6(2) . 3_567 ?
O18 Mo10 O7 72.17(18) . 3_567 ?
N9 N10 N11 108.4(7) . . ?
N2 C10 C11 122.9(8) . . ?
N10 N11 N12 105.5(6) . . ?
N10 N11 Cu2 128.3(5) . 8_556 ?
N12 N11 Cu2 126.0(5) . 8_556 ?
C10 C11 C12 119.7(9) . . ?
Mo3 O12 Mo2 93.14(16) . . ?
Mo3 O12 Mo2 93.14(16) . 11_655 ?
Mo2 O12 Mo2 163.3(3) . 11_655 ?
Mo3 O12 Mo1 105.2(3) . . ?
Mo2 O12 Mo1 96.65(17) . . ?
Mo2 O12 Mo1 96.65(17) 11_655 . ?
Mo3 O12 Mo5 165.1(4) . . ?
Mo2 O12 Mo5 84.97(16) . . ?
Mo2 O12 Mo5 84.97(16) 11_655 . ?
Mo1 O12 Mo5 89.7(2) . . ?
C14 N12 N11 109.7(6) . . ?
C11 C12 C16 118.7(8) . . ?
Mo1 O13 Mo5 117.6(3) . . ?
N9 C13 C15 111.1(6) . . ?
N12 C14 N9 107.7(6) . . ?
O1 C15 N8 125.4(8) . . ?
O1 C15 C13 122.7(7) . . ?
N8 C15 C13 111.8(7) . . ?
Mo3 O16 Mo9 118.4(3) . . ?
C9 C16 C12 117.7(8) . . ?
C9 C16 N8 116.8(7) . . ?
C12 C16 N8 125.4(7) . . ?
Mo7 O18 Mo10 92.34(17) . . ?
Mo7 O18 Mo8 91.33(18) . . ?
Mo10 O18 Mo8 165.4(2) . . ?
Mo7 O18 Mo7 103.1(2) . 3_567 ?
Mo10 O18 Mo7 97.68(19) . 3_567 ?
Mo8 O18 Mo7 95.25(17) . 3_567 ?
Mo7 O18 Mo4 165.1(3) . . ?
Mo10 O18 Mo4 87.34(16) . . ?
Mo8 O18 Mo4 85.50(15) . . ?
Mo7 O18 Mo4 91.63(17) 3_567 . ?
Mo10 O21 Mo4 117.0(3) . . ?
Mo8 O27 Mo4 117.5(3) . . ?
Mo6 O30 Mo9 117.1(2) 11_655 . ?
Mo3 O32 Mo2 109.4(2) . . ?
Mo3 O32 Mo6 110.5(2) . . ?
Mo2 O32 Mo6 103.1(2) . . ?
Mo1 O35 Mo6 91.62(17) . . ?
Mo1 O35 Mo6 91.62(17) . 11_655 ?
Mo6 O35 Mo6 164.8(3) . 11_655 ?
Mo1 O35 Mo3 103.2(2) . . ?
Mo6 O35 Mo3 96.84(17) . . ?
Mo6 O35 Mo3 96.84(17) 11_655 . ?
Mo1 O35 Mo9 164.8(3) . . ?
Mo6 O35 Mo9 86.50(16) . . ?
Mo6 O35 Mo9 86.50(16) 11_655 . ?
Mo3 O35 Mo9 92.0(2) . . ?
Mo2 O37 Mo5 119.0(2) . . ?
Mo1 O38 Mo6 109.1(2) . . ?
Mo1 O38 Mo2 110.4(2) . . ?
Mo6 O38 Mo2 104.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.445
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.233
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.000 0.479 2198 1270 ' '
2 0.000 0.091 0.025 10 10 ' '
3 0.000 0.219 0.031 10 8 ' '
4 0.000 0.281 0.531 10 9 ' '
5 -0.039 0.500 0.063 2198 1270 ' '
6 0.000 0.409 0.525 10 12 ' '
7 0.000 0.591 0.475 10 9 ' '
8 0.000 0.719 0.469 10 8 ' '
9 0.000 0.781 0.969 10 8 ' '
10 0.000 0.909 0.975 10 11 ' '
11 0.250 0.031 0.250 10 10 ' '
12 0.250 0.469 0.750 10 8 ' '
13 0.250 0.531 0.250 10 10 ' '
14 0.250 0.969 0.750 10 8 ' '
15 0.500 0.091 0.475 10 9 ' '
16 0.500 0.219 0.469 10 8 ' '
17 0.500 0.281 0.969 10 8 ' '
18 0.500 0.409 0.975 10 11 ' '
19 0.500 0.591 0.025 10 10 ' '
20 0.500 0.719 0.031 10 8 ' '
21 0.500 0.781 0.531 10 9 ' '
22 0.500 0.909 0.525 10 12 ' '
23 0.750 0.031 0.250 10 10 ' '
24 0.750 0.469 0.750 10 8 ' '
25 0.750 0.531 0.250 10 10 ' '
26 0.750 0.969 0.750 10 8 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1456564'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Co Mo8 N12 O30'
_chemical_formula_weight         1688.91

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Cmca '

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

_cell_length_a                   27.0900(13)
_cell_length_b                   38.2760(13)
_cell_length_c                   19.1070(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19812.0(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9067
_cell_measurement_theta_min      1.06
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12880
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_T_max  0.6230
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71350
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         28.28
_reflns_number_total             12511
_reflns_number_gt                8145
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0704P)²+99.5097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12511
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.775117(18) 0.35048(3) 0.01654(15) Uani 1 2 d S . .
Co1 Co 0.5000 0.48789(3) 0.30238(6) 0.0238(3) Uani 1 2 d S . .
O1W O 0.5000 0.4852(2) 0.1908(4) 0.049(2) Uani 1 2 d S . .
O1 O 0.4078(2) 0.38308(13) 0.1472(3) 0.0420(13) Uani 1 1 d . . .
N1 N 0.44646(19) 0.44708(13) 0.3021(3) 0.0247(11) Uani 1 1 d . . .
C1 C 0.3143(3) 0.30066(17) 0.0801(3) 0.0310(15) Uani 1 1 d . . .
H1A H 0.2860 0.3012 0.1078 0.037 Uiso 1 1 calc R . .
Mo2 Mo 0.585605(19) 0.775901(13) 0.21198(3) 0.01920(12) Uani 1 1 d . . .
Co2 Co 0.7500 0.7500 0.5000 0.0203(2) Uani 1 2 d S . .
O2W O 0.5000 0.48636(16) 0.4155(3) 0.0267(14) Uani 1 2 d S . .
O2 O 0.66551(19) 0.62922(13) 0.4041(3) 0.0401(12) Uani 1 1 d . . .
C2 C 0.3530(2) 0.32250(17) 0.0987(4) 0.0302(15) Uani 1 1 d . . .
N2 N 0.4440(2) 0.42373(14) 0.3563(3) 0.0275(12) Uani 1 1 d . . .
Mo3 Mo 0.5000 0.716949(18) 0.20480(3) 0.01775(15) Uani 1 2 d S . .
N3 N 0.4112(2) 0.40021(15) 0.3430(3) 0.0294(12) Uani 1 1 d . . .
C3 C 0.3561(3) 0.27858(18) -0.0131(4) 0.0391(17) Uani 1 1 d . . .
H3A H 0.3577 0.2635 -0.0511 0.047 Uiso 1 1 calc R . .
O3W O 0.7432(3) 0.7740(2) 0.6048(3) 0.091(3) Uani 1 1 d . . .
Mo4 Mo 0.584675(19) 0.716365(13) 0.34415(3) 0.01974(12) Uani 1 1 d . . .
O4 O 0.68185(15) 0.52109(10) 0.4492(2) 0.0196(8) Uani 1 1 d . . .
N4 N 0.3917(2) 0.40796(14) 0.2807(3) 0.0303(12) Uani 1 1 d . . .
C4 C 0.3965(3) 0.29964(19) 0.0012(4) 0.0392(17) Uani 1 1 d . . .
H4A H 0.4244 0.2986 -0.0270 0.047 Uiso 1 1 calc R . .
Mo5 Mo 0.5000 0.655824(19) 0.33908(4) 0.02318(17) Uani 1 2 d S . .
O5 O 0.60328(16) 0.47073(11) 0.4541(2) 0.0291(10) Uani 1 1 d . . .
N5 N 0.3461(2) 0.34317(15) 0.1590(3) 0.0338(14) Uani 1 1 d . . .
H5A H 0.3218 0.3375 0.1857 0.041 Uiso 1 1 calc R . .
Mo6 Mo 0.5000 0.836847(18) 0.21791(4) 0.02017(16) Uani 1 2 d S . .
O6 O 0.68278(16) 0.42388(10) 0.4514(2) 0.0261(10) Uani 1 1 d . . .
N6 N 0.3145(2) 0.27911(13) 0.0262(3) 0.0284(12) Uani 1 1 d . . .
Mo7 Mo 0.66461(2) 0.470886(13) 0.43369(3) 0.02033(13) Uani 1 1 d . . .
O7 O 0.75042(19) 0.41045(12) 0.3459(2) 0.0372(12) Uani 1 1 d . . .
N7 N 0.5589(2) 0.52519(13) 0.3062(3) 0.0274(12) Uani 1 1 d . . .
Mo8 Mo 0.75032(2) 0.410782(14) 0.43540(3) 0.02416(13) Uani 1 1 d . . .
O8 O 0.75308(19) 0.36827(11) 0.4599(2) 0.0346(11) Uani 1 1 d . . .
N8 N 0.6008(2) 0.59258(14) 0.4264(3) 0.0318(13) Uani 1 1 d . . .
H8A H 0.5783 0.5881 0.4570 0.038 Uiso 1 1 calc R . .
Mo9 Mo 0.750758(19) 0.470359(13) 0.57202(3) 0.02022(12) Uani 1 1 d . . .
O9 O 0.81809(17) 0.42407(11) 0.4505(3) 0.0342(11) Uani 1 1 d . . .
N9 N 0.65068(19) 0.66594(12) 0.5244(3) 0.0231(11) Uani 1 1 d . . .
C9 C 0.3950(3) 0.32200(19) 0.0572(4) 0.0387(17) Uani 1 1 d . . .
H9A H 0.4216 0.3365 0.0672 0.046 Uiso 1 1 calc R . .
Mo10 Mo 0.83618(2) 0.471109(15) 0.43200(3) 0.02992(15) Uani 1 1 d . . .
O10 O 0.8336(2) 0.47138(13) 0.3430(3) 0.0452(14) Uani 1 1 d . . .
N10 N 0.6642(2) 0.66921(13) 0.5925(3) 0.0269(12) Uani 1 1 d . . .
C10 C 0.3731(2) 0.37058(16) 0.1791(4) 0.0286(14) Uani 1 1 d . . .
O11 O 0.89762(19) 0.47045(15) 0.4518(3) 0.0538(15) Uani 1 1 d . . .
N11 N 0.69647(19) 0.69456(14) 0.5949(3) 0.0259(11) Uani 1 1 d . . .
C11 C 0.3540(3) 0.38557(18) 0.2480(4) 0.0360(16) Uani 1 1 d . . .
H11A H 0.3244 0.3991 0.2393 0.043 Uiso 1 1 calc R . .
H11B H 0.3455 0.3666 0.2795 0.043 Uiso 1 1 calc R . .
O12 O 0.82050(16) 0.52133(11) 0.4483(2) 0.0282(10) Uani 1 1 d . . .
N12 N 0.70351(19) 0.70790(13) 0.5301(3) 0.0241(11) Uani 1 1 d . . .
C12 C 0.4138(2) 0.43663(16) 0.2559(3) 0.0254(14) Uani 1 1 d . . .
H12A H 0.4072 0.4473 0.2132 0.030 Uiso 1 1 calc R . .
O13 O 0.5000 0.77335(16) 0.4392(3) 0.0269(14) Uani 1 2 d S . .
C13 C 0.5937(3) 0.52672(18) 0.2570(4) 0.0387(18) Uani 1 1 d . . .
H13A H 0.5904 0.5126 0.2177 0.046 Uiso 1 1 calc R . .
O14 O 0.5000 0.81984(14) 0.3319(3) 0.0227(13) Uani 1 2 d S . .
C14 C 0.6345(3) 0.5481(2) 0.2616(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.6588 0.5472 0.2273 0.060 Uiso 1 1 calc R . .
O15 O 0.58070(17) 0.71524(12) 0.4335(2) 0.0284(10) Uani 1 1 d . . .
C15 C 0.6392(3) 0.5708(2) 0.3168(4) 0.0441(19) Uani 1 1 d . . .
H15A H 0.6659 0.5860 0.3197 0.053 Uiso 1 1 calc R . .
O16 O 0.5000 0.87860(14) 0.2449(3) 0.0266(14) Uani 1 2 d S . .
C16 C 0.5643(2) 0.54687(16) 0.3611(3) 0.0274(14) Uani 1 1 d . . .
H16A H 0.5408 0.5461 0.3965 0.033 Uiso 1 1 calc R . .
C17 C 0.6034(2) 0.57051(16) 0.3678(3) 0.0258(13) Uani 1 1 d . . .
C18 C 0.6304(2) 0.62007(15) 0.4386(3) 0.0262(14) Uani 1 1 d . . .
O19 O 0.64688(16) 0.77601(12) 0.2318(2) 0.0310(11) Uani 1 1 d . . .
C19 C 0.6139(2) 0.64068(15) 0.5042(3) 0.0266(13) Uani 1 1 d . . .
H19A H 0.5830 0.6526 0.4945 0.032 Uiso 1 1 calc R . .
H19B H 0.6082 0.6245 0.5426 0.032 Uiso 1 1 calc R . .
O20 O 0.64637(16) 0.71441(11) 0.3260(2) 0.0298(10) Uani 1 1 d . . .
C20 C 0.6747(2) 0.68991(15) 0.4873(3) 0.0230(13) Uani 1 1 d . . .
H20A H 0.6717 0.6934 0.4394 0.028 Uiso 1 1 calc R . .
O21 O 0.43268(16) 0.82231(10) 0.2317(2) 0.0233(9) Uani 1 1 d . . .
O22 O 0.75140(16) 0.42619(11) 0.5509(2) 0.0272(10) Uani 1 1 d . . .
O23 O 0.58274(17) 0.77493(12) 0.1233(2) 0.0311(11) Uani 1 1 d . . .
O24 O 0.5000 0.65558(17) 0.4300(3) 0.0318(15) Uani 1 2 d S . .
O25 O 0.75111(19) 0.47091(12) 0.6606(2) 0.0357(12) Uani 1 1 d . . .
O26 O 0.5000 0.67229(15) 0.2244(3) 0.0267(14) Uani 1 2 d S . .
O27 O 0.66737(18) 0.47178(12) 0.3449(2) 0.0312(11) Uani 1 1 d . . .
O28 O 0.75142(15) 0.47418(11) 0.4472(2) 0.0246(9) Uani 1 1 d . . .
O29 O 0.5000 0.71852(16) 0.1161(3) 0.0295(15) Uani 1 2 d S . .
O30 O 0.5000 0.61344(16) 0.3154(4) 0.0340(16) Uani 1 2 d S . .
O31 O 0.5000 0.71980(14) 0.3294(3) 0.0178(12) Uani 1 2 d S . .
O32 O 0.56743(16) 0.66895(10) 0.3236(2) 0.0234(9) Uani 1 1 d . . .
O33 O 0.56959(15) 0.72480(10) 0.2253(2) 0.0216(9) Uani 1 1 d . . .
O34 O 0.56954(15) 0.76626(10) 0.3302(2) 0.0199(8) Uani 1 1 d . . .
O35 O 0.5000 0.77106(14) 0.2261(3) 0.0204(12) Uani 1 2 d S . .
O36 O 0.5000 0.83879(16) 0.1290(3) 0.0302(15) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.696(5) . ?
Mo1 O14 1.748(6) . ?
Mo1 O34 1.953(4) . ?
Mo1 O34 1.953(4) 11_655 ?
Mo1 O31 2.155(5) . ?
Mo1 O35 2.381(6) . ?
Mo1 Mo4 3.2145(7) 11_655 ?
Mo1 Mo4 3.2146(7) . ?
Co1 N1 2.132(5) . ?
Co1 N1 2.132(5) 11_655 ?
Co1 O1W 2.135(7) . ?
Co1 N7 2.142(5) 11_655 ?
Co1 N7 2.142(5) . ?
Co1 O2W 2.161(6) . ?
O1 C10 1.219(8) . ?
N1 C12 1.313(7) . ?
N1 N2 1.369(7) . ?
C1 N6 1.320(8) . ?
C1 C2 1.387(9) . ?
Mo2 O23 1.697(4) . ?
Mo2 O19 1.703(4) . ?
Mo2 O21 1.883(4) 11_655 ?
Mo2 O33 2.020(4) . ?
Mo2 O34 2.330(4) . ?
Mo2 O35 2.3421(10) . ?
Co2 N12 2.124(5) . ?
Co2 N12 2.125(5) 13_666 ?
Co2 N6 2.131(5) 8 ?
Co2 N6 2.131(5) 12_666 ?
Co2 O3W 2.211(7) 13_666 ?
Co2 O3W 2.212(7) . ?
O2 C18 1.209(8) . ?
C2 C9 1.387(10) . ?
C2 N5 1.410(8) . ?
N2 N3 1.291(7) . ?
Mo3 O29 1.696(6) . ?
Mo3 O26 1.750(6) . ?
Mo3 O33 1.949(4) 11_655 ?
Mo3 O33 1.949(4) . ?
Mo3 O35 2.111(6) . ?
Mo3 O31 2.383(5) . ?
N3 N4 1.335(7) . ?
C3 N6 1.356(9) . ?
C3 C4 1.386(10) . ?
Mo4 O20 1.708(4) . ?
Mo4 O15 1.710(4) . ?
Mo4 O32 1.915(4) . ?
Mo4 O34 1.971(4) . ?
Mo4 O31 2.3149(9) . ?
Mo4 O33 2.330(4) . ?
O4 Mo9 1.938(4) 3_566 ?
O4 Mo7 2.000(4) . ?
O4 Mo7 2.306(4) 3_566 ?
N4 C12 1.336(8) . ?
N4 C11 1.474(8) . ?
C4 C9 1.370(10) . ?
Mo5 O30 1.684(6) . ?
Mo5 O24 1.738(6) . ?
Mo5 O32 1.918(4) 11_655 ?
Mo5 O32 1.918(4) . ?
Mo5 O26 2.280(6) . ?
Mo5 O31 2.456(5) . ?
O5 Mo7 1.706(4) . ?
N5 C10 1.336(8) . ?
Mo6 O16 1.679(6) . ?
Mo6 O36 1.701(6) . ?
Mo6 O21 1.925(4) 11_655 ?
Mo6 O21 1.925(4) . ?
Mo6 O14 2.273(6) . ?
O6 Mo7 1.896(4) . ?
O6 Mo8 1.921(4) . ?
N6 Co2 2.131(5) 8_545 ?
Mo7 O27 1.698(4) . ?
Mo7 O4 2.306(4) 3_566 ?
Mo7 O28 2.369(4) . ?
O7 Mo8 1.711(5) . ?
N7 C13 1.334(9) . ?
N7 C16 1.345(8) . ?
Mo8 O8 1.695(4) . ?
Mo8 O9 1.927(5) . ?
Mo8 O22 2.284(4) . ?
Mo8 O28 2.437(4) . ?
N8 C18 1.345(8) . ?
N8 C17 1.405(8) . ?
Mo9 O25 1.692(4) . ?
Mo9 O22 1.738(4) . ?
Mo9 O4 1.938(4) 3_566 ?
Mo9 O12 1.955(5) 3_566 ?
Mo9 O28 2.155(4) 3_566 ?
Mo9 O28 2.389(4) . ?
O9 Mo10 1.899(5) . ?
N9 C20 1.329(7) . ?
N9 N10 1.357(7) . ?
N9 C19 1.442(7) . ?
Mo10 O10 1.702(5) . ?
Mo10 O11 1.707(5) . ?
Mo10 O12 1.993(4) . ?
Mo10 O28 2.318(4) . ?
Mo10 O12 2.343(4) 3_566 ?
N10 N11 1.307(7) . ?
C10 C11 1.526(9) . ?
N11 N12 1.353(7) . ?
O12 Mo9 1.955(5) 3_566 ?
O12 Mo10 2.343(4) 3_566 ?
N12 C20 1.323(7) . ?
C13 C14 1.378(10) . ?
C14 C15 1.372(10) . ?
C15 C17 1.373(9) . ?
C16 C17 1.398(8) . ?
C18 C19 1.548(9) . ?
O21 Mo2 1.883(4) 11_655 ?
O28 Mo9 2.154(4) 3_566 ?
O31 Mo4 2.3149(9) 11_655 ?
O35 Mo2 2.3421(10) 11_655 ?

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
O13 Mo1 O14 104.0(3) . . ?
O13 Mo1 O34 101.03(12) . . ?
O14 Mo1 O34 97.45(13) . . ?
O13 Mo1 O34 101.03(12) . 11_655 ?
O14 Mo1 O34 97.45(13) . 11_655 ?
O34 Mo1 O34 149.4(2) . 11_655 ?
O13 Mo1 O31 98.5(3) . . ?
O14 Mo1 O31 157.5(2) . . ?
O34 Mo1 O31 78.02(12) . . ?
O34 Mo1 O31 78.01(12) 11_655 . ?
O13 Mo1 O35 174.0(2) . . ?
O14 Mo1 O35 82.0(2) . . ?
O34 Mo1 O35 77.92(11) . . ?
O34 Mo1 O35 77.92(11) 11_655 . ?
O31 Mo1 O35 75.5(2) . . ?
O13 Mo1 Mo4 90.56(15) . 11_655 ?
O14 Mo1 Mo4 132.63(5) . 11_655 ?
O34 Mo1 Mo4 124.02(12) . 11_655 ?
O34 Mo1 Mo4 35.19(12) 11_655 11_655 ?
O31 Mo1 Mo4 46.03(2) . 11_655 ?
O35 Mo1 Mo4 85.23(10) . 11_655 ?
O13 Mo1 Mo4 90.55(15) . . ?
O14 Mo1 Mo4 132.63(5) . . ?
O34 Mo1 Mo4 35.19(12) . . ?
O34 Mo1 Mo4 124.01(12) 11_655 . ?
O31 Mo1 Mo4 46.03(2) . . ?
O35 Mo1 Mo4 85.23(9) . . ?
Mo4 Mo1 Mo4 91.06(3) 11_655 . ?
N1 Co1 N1 85.7(3) . 11_655 ?
N1 Co1 O1W 87.8(2) . . ?
N1 Co1 O1W 87.8(2) 11_655 . ?
N1 Co1 N7 89.0(2) . 11_655 ?
N1 Co1 N7 174.4(2) 11_655 11_655 ?
O1W Co1 N7 93.8(2) . 11_655 ?
N1 Co1 N7 174.4(2) . . ?
N1 Co1 N7 89.0(2) 11_655 . ?
O1W Co1 N7 93.8(2) . . ?
N7 Co1 N7 96.3(3) 11_655 . ?
N1 Co1 O2W 88.99(18) . . ?
N1 Co1 O2W 88.99(18) 11_655 . ?
O1W Co1 O2W 175.7(3) . . ?
N7 Co1 O2W 89.07(18) 11_655 . ?
N7 Co1 O2W 89.07(18) . . ?
C12 N1 N2 106.1(5) . . ?
C12 N1 Co1 133.1(4) . . ?
N2 N1 Co1 120.6(4) . . ?
N6 C1 C2 124.9(6) . . ?
O23 Mo2 O19 105.5(2) . . ?
O23 Mo2 O21 102.06(19) . 11_655 ?
O19 Mo2 O21 102.1(2) . 11_655 ?
O23 Mo2 O33 95.45(19) . . ?
O19 Mo2 O33 100.59(19) . . ?
O21 Mo2 O33 146.32(18) 11_655 . ?
O23 Mo2 O34 163.00(19) . . ?
O19 Mo2 O34 88.08(18) . . ?
O21 Mo2 O34 84.60(16) 11_655 . ?
O33 Mo2 O34 71.59(15) . . ?
O23 Mo2 O35 93.9(2) . . ?
O19 Mo2 O35 160.0(2) . . ?
O21 Mo2 O35 77.93(19) 11_655 . ?
O33 Mo2 O35 72.32(18) . . ?
O34 Mo2 O35 71.98(17) . . ?
N12 Co2 N12 179.998(1) . 13_666 ?
N12 Co2 N6 88.5(2) . 8 ?
N12 Co2 N6 91.47(19) 13_666 8 ?
N12 Co2 N6 91.47(19) . 12_666 ?
N12 Co2 N6 88.5(2) 13_666 12_666 ?
N6 Co2 N6 180.0(2) 8 12_666 ?
N12 Co2 O3W 88.8(2) . 13_666 ?
N12 Co2 O3W 91.2(2) 13_666 13_666 ?
N6 Co2 O3W 94.2(3) 8 13_666 ?
N6 Co2 O3W 85.8(3) 12_666 13_666 ?
N12 Co2 O3W 91.2(2) . . ?
N12 Co2 O3W 88.8(2) 13_666 . ?
N6 Co2 O3W 85.8(3) 8 . ?
N6 Co2 O3W 94.2(3) 12_666 . ?
O3W Co2 O3W 179.998(2) 13_666 . ?
C9 C2 C1 117.8(6) . . ?
C9 C2 N5 125.7(6) . . ?
C1 C2 N5 116.5(6) . . ?
N3 N2 N1 109.8(5) . . ?
O29 Mo3 O26 104.4(3) . . ?
O29 Mo3 O33 101.27(13) . 11_655 ?
O26 Mo3 O33 96.17(13) . 11_655 ?
O29 Mo3 O33 101.27(13) . . ?
O26 Mo3 O33 96.17(13) . . ?
O33 Mo3 O33 150.7(2) 11_655 . ?
O29 Mo3 O35 99.1(3) . . ?
O26 Mo3 O35 156.5(3) . . ?
O33 Mo3 O35 79.05(12) 11_655 . ?
O33 Mo3 O35 79.05(12) . . ?
O29 Mo3 O31 175.3(2) . . ?
O26 Mo3 O31 80.3(2) . . ?
O33 Mo3 O31 78.00(12) 11_655 . ?
O33 Mo3 O31 78.00(12) . . ?
O35 Mo3 O31 76.2(2) . . ?
N2 N3 N4 107.0(5) . . ?
N6 C3 C4 122.6(7) . . ?
O20 Mo4 O15 105.3(2) . . ?
O20 Mo4 O32 98.9(2) . . ?
O15 Mo4 O32 99.54(19) . . ?
O20 Mo4 O34 102.61(19) . . ?
O15 Mo4 O34 98.40(18) . . ?
O32 Mo4 O34 147.10(18) . . ?
O20 Mo4 O31 161.3(2) . . ?
O15 Mo4 O31 93.5(2) . . ?
O32 Mo4 O31 77.70(19) . . ?
O34 Mo4 O31 73.89(18) . . ?
O20 Mo4 O33 88.84(18) . . ?
O15 Mo4 O33 164.77(18) . . ?
O32 Mo4 O33 83.58(16) . . ?
O34 Mo4 O33 72.39(15) . . ?
O31 Mo4 O33 72.51(17) . . ?
O20 Mo4 Mo1 137.42(15) . . ?
O15 Mo4 Mo1 86.28(15) . . ?
O32 Mo4 Mo1 119.78(13) . . ?
O34 Mo4 Mo1 34.82(12) . . ?
O31 Mo4 Mo1 42.08(13) . . ?
O33 Mo4 Mo1 79.32(10) . . ?
Mo9 O4 Mo7 110.86(19) 3_566 . ?
Mo9 O4 Mo7 112.07(18) 3_566 3_566 ?
Mo7 O4 Mo7 103.00(17) . 3_566 ?
N3 N4 C12 108.8(5) . . ?
N3 N4 C11 121.5(6) . . ?
C12 N4 C11 129.6(6) . . ?
C9 C4 C3 119.6(7) . . ?
O30 Mo5 O24 105.3(3) . . ?
O30 Mo5 O32 102.17(13) . 11_655 ?
O24 Mo5 O32 98.98(14) . 11_655 ?
O30 Mo5 O32 102.16(13) . . ?
O24 Mo5 O32 98.98(14) . . ?
O32 Mo5 O32 144.6(2) 11_655 . ?
O30 Mo5 O26 90.5(3) . . ?
O24 Mo5 O26 164.3(3) . . ?
O32 Mo5 O26 77.23(13) 11_655 . ?
O32 Mo5 O26 77.23(13) . . ?
O30 Mo5 O31 160.1(3) . . ?
O24 Mo5 O31 94.6(2) . . ?
O32 Mo5 O31 74.16(12) 11_655 . ?
O32 Mo5 O31 74.17(12) . . ?
O26 Mo5 O31 69.62(19) . . ?
C10 N5 C2 127.1(6) . . ?
O16 Mo6 O36 105.4(3) . . ?
O16 Mo6 O21 103.47(13) . 11_655 ?
O36 Mo6 O21 98.62(14) . 11_655 ?
O16 Mo6 O21 103.47(13) . . ?
O36 Mo6 O21 98.62(14) . . ?
O21 Mo6 O21 142.7(2) 11_655 . ?
O16 Mo6 O14 88.8(2) . . ?
O36 Mo6 O14 165.9(3) . . ?
O21 Mo6 O14 77.62(13) 11_655 . ?
O21 Mo6 O14 77.62(13) . . ?
Mo7 O6 Mo8 117.8(2) . . ?
C1 N6 C3 116.4(6) . . ?
C1 N6 Co2 120.4(5) . 8_545 ?
C3 N6 Co2 123.0(4) . 8_545 ?
O27 Mo7 O5 105.7(2) . . ?
O27 Mo7 O6 100.7(2) . . ?
O5 Mo7 O6 102.1(2) . . ?
O27 Mo7 O4 96.82(19) . . ?
O5 Mo7 O4 101.35(19) . . ?
O6 Mo7 O4 145.58(18) . . ?
O27 Mo7 O4 163.23(19) . 3_566 ?
O5 Mo7 O4 88.64(18) . 3_566 ?
O6 Mo7 O4 84.32(16) . 3_566 ?
O4 Mo7 O4 71.37(17) . 3_566 ?
O27 Mo7 O28 93.69(19) . . ?
O5 Mo7 O28 160.33(18) . . ?
O6 Mo7 O28 76.90(17) . . ?
O4 Mo7 O28 72.59(15) . . ?
O4 Mo7 O28 71.70(15) 3_566 . ?
C13 N7 C16 116.4(6) . . ?
C13 N7 Co1 122.2(4) . . ?
C16 N7 Co1 121.3(4) . . ?
O8 Mo8 O7 105.6(2) . . ?
O8 Mo8 O6 104.4(2) . . ?
O7 Mo8 O6 99.3(2) . . ?
O8 Mo8 O9 99.8(2) . . ?
O7 Mo8 O9 98.7(2) . . ?
O6 Mo8 O9 144.55(18) . . ?
O8 Mo8 O22 88.87(19) . . ?
O7 Mo8 O22 165.43(19) . . ?
O6 Mo8 O22 77.96(17) . . ?
O9 Mo8 O22 76.98(18) . . ?
O8 Mo8 O28 158.38(19) . . ?
O7 Mo8 O28 95.74(19) . . ?
O6 Mo8 O28 74.76(15) . . ?
O9 Mo8 O28 73.24(16) . . ?
O22 Mo8 O28 69.71(15) . . ?
C18 N8 C17 125.3(6) . . ?
O25 Mo9 O22 104.2(2) . . ?
O25 Mo9 O4 102.3(2) . 3_566 ?
O22 Mo9 O4 97.19(18) . 3_566 ?
O25 Mo9 O12 101.0(2) . 3_566 ?
O22 Mo9 O12 95.87(19) . 3_566 ?
O4 Mo9 O12 149.50(18) 3_566 3_566 ?
O25 Mo9 O28 99.11(19) . 3_566 ?
O22 Mo9 O28 156.70(19) . 3_566 ?
O4 Mo9 O28 78.81(16) 3_566 3_566 ?
O12 Mo9 O28 78.33(17) 3_566 3_566 ?
O25 Mo9 O28 175.71(19) . . ?
O22 Mo9 O28 80.06(17) . . ?
O4 Mo9 O28 77.75(15) 3_566 . ?
O12 Mo9 O28 77.54(16) 3_566 . ?
O28 Mo9 O28 76.66(16) 3_566 . ?
Mo10 O9 Mo8 117.9(2) . . ?
C20 N9 N10 108.4(5) . . ?
C20 N9 C19 131.2(5) . . ?
N10 N9 C19 120.4(5) . . ?
C4 C9 C2 118.6(7) . . ?
O10 Mo10 O11 105.1(3) . . ?
O10 Mo10 O9 100.5(2) . . ?
O11 Mo10 O9 101.3(2) . . ?
O10 Mo10 O12 98.2(2) . . ?
O11 Mo10 O12 100.8(2) . . ?
O9 Mo10 O12 146.10(19) . . ?
O10 Mo10 O28 94.9(2) . . ?
O11 Mo10 O28 159.9(2) . . ?
O9 Mo10 O28 76.64(17) . . ?
O12 Mo10 O28 73.75(16) . . ?
O10 Mo10 O12 165.2(2) . 3_566 ?
O11 Mo10 O12 87.9(2) . 3_566 ?
O9 Mo10 O12 83.59(18) . 3_566 ?
O12 Mo10 O12 71.91(19) . 3_566 ?
O28 Mo10 O12 72.04(15) . 3_566 ?
N11 N10 N9 106.4(5) . . ?
O1 C10 N5 125.9(7) . . ?
O1 C10 C11 123.1(6) . . ?
N5 C10 C11 110.9(6) . . ?
N10 N11 N12 110.0(5) . . ?
N4 C11 C10 110.4(6) . . ?
Mo9 O12 Mo10 109.4(2) 3_566 . ?
Mo9 O12 Mo10 110.44(19) 3_566 3_566 ?
Mo10 O12 Mo10 103.48(19) . 3_566 ?
C20 N12 N11 106.6(5) . . ?
C20 N12 Co2 125.3(4) . . ?
N11 N12 Co2 128.1(4) . . ?
N1 C12 N4 108.2(6) . . ?
N7 C13 C14 123.3(7) . . ?
Mo1 O14 Mo6 118.4(3) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C17 118.4(7) . . ?
N7 C16 C17 123.6(6) . . ?
C15 C17 C16 118.3(6) . . ?
C15 C17 N8 126.6(6) . . ?
C16 C17 N8 115.0(6) . . ?
O2 C18 N8 127.0(6) . . ?
O2 C18 C19 121.5(5) . . ?
N8 C18 C19 111.5(5) . . ?
N9 C19 C18 111.0(5) . . ?
N12 C20 N9 108.6(5) . . ?
Mo2 O21 Mo6 119.6(2) 11_655 . ?
Mo9 O22 Mo8 118.4(2) . . ?
Mo3 O26 Mo5 118.4(3) . . ?
Mo9 O28 Mo10 92.11(15) 3_566 . ?
Mo9 O28 Mo7 91.46(15) 3_566 . ?
Mo10 O28 Mo7 165.3(2) . . ?
Mo9 O28 Mo9 103.33(16) 3_566 . ?
Mo10 O28 Mo9 97.45(16) . . ?
Mo7 O28 Mo9 95.64(15) . . ?
Mo9 O28 Mo8 164.8(2) 3_566 . ?
Mo10 O28 Mo8 87.13(14) . . ?
Mo7 O28 Mo8 85.68(13) . . ?
Mo9 O28 Mo8 91.80(14) . . ?
Mo1 O31 Mo4 91.88(14) . 11_655 ?
Mo1 O31 Mo4 91.89(14) . . ?
Mo4 O31 Mo4 164.5(3) 11_655 . ?
Mo1 O31 Mo3 103.4(2) . . ?
Mo4 O31 Mo3 96.85(13) 11_655 . ?
Mo4 O31 Mo3 96.85(13) . . ?
Mo1 O31 Mo5 164.9(3) . . ?
Mo4 O31 Mo5 86.23(13) 11_655 . ?
Mo4 O31 Mo5 86.23(13) . . ?
Mo3 O31 Mo5 91.71(19) . . ?
Mo4 O32 Mo5 116.7(2) . . ?
Mo3 O33 Mo2 109.37(19) . . ?
Mo3 O33 Mo4 110.14(19) . . ?
Mo2 O33 Mo4 102.67(17) . . ?
Mo1 O34 Mo4 109.99(19) . . ?
Mo1 O34 Mo2 110.19(17) . . ?
Mo4 O34 Mo2 104.23(17) . . ?
Mo3 O35 Mo2 93.17(14) . . ?
Mo3 O35 Mo2 93.17(14) . 11_655 ?
Mo2 O35 Mo2 163.9(3) . 11_655 ?
Mo3 O35 Mo1 104.9(2) . . ?
Mo2 O35 Mo1 96.32(14) . . ?
Mo2 O35 Mo1 96.32(14) 11_655 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.907
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.192
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.000 -0.001 1954 905 ' '
2 0.000 0.091 0.525 11 13 ' '
3 0.000 0.216 0.531 9 7 ' '
4 0.000 0.284 0.031 9 9 ' '
5 -0.033 0.500 0.558 1954 905 ' '
6 0.000 0.408 0.025 12 13 ' '
7 0.000 0.591 0.975 12 12 ' '
8 0.000 0.716 0.969 9 8 ' '
9 0.000 0.784 0.469 9 11 ' '
10 0.000 0.908 0.475 11 12 ' '
11 0.250 0.033 0.750 9 8 ' '
12 0.250 0.467 0.250 9 8 ' '
13 0.250 0.533 0.750 9 8 ' '
14 0.250 0.967 0.250 9 8 ' '
15 0.500 0.091 0.975 12 12 ' '
16 0.500 0.216 0.969 9 8 ' '
17 0.500 0.284 0.469 9 11 ' '
18 0.500 0.408 0.475 11 12 ' '
19 0.500 0.591 0.525 11 13 ' '
20 0.500 0.716 0.531 9 7 ' '
21 0.500 0.784 0.031 9 9 ' '
22 0.500 0.908 0.025 12 13 ' '
23 0.750 0.033 0.750 9 8 ' '
24 0.750 0.467 0.250 9 8 ' '
25 0.750 0.533 0.750 9 8 ' '
26 0.750 0.967 0.250 9 8 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1456565'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 Ag4 Mo24 N24 O90 P2'
_chemical_formula_weight         5002.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   12.9320(4)
_cell_length_b                   18.9820(6)
_cell_length_c                   21.4570(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7290(10)
_cell_angle_gamma                90.00
_cell_volume                     5137.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4704
_exptl_absorpt_coefficient_mu    3.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4013
_exptl_absorpt_correction_T_max  0.4685
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29140
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9051
_reflns_number_gt                8458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+131.0852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9051
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.09459(15) -0.62115(10) -0.26850(9) 0.0106(4) Uani 1 1 d . . .
Ag1 Ag -0.13462(7) -0.37204(5) -0.03273(5) 0.0487(2) Uani 1 1 d . . .
Mo1 Mo -0.27647(7) -0.49439(5) -0.23167(4) 0.0328(2) Uani 1 1 d . . .
N1 N -0.0082(6) -0.2959(4) -0.0192(4) 0.0301(19) Uani 1 1 d . . .
O1 O -0.4361(5) -0.5601(4) -0.4360(3) 0.0367(17) Uani 1 1 d . . .
C1 C -0.0077(7) -0.2301(5) -0.0021(5) 0.028(2) Uani 1 1 d . . .
H1A H -0.0643 -0.2057 0.0078 0.034 Uiso 1 1 calc R . .
O1W O -0.5456(6) -0.6267(4) -0.0274(3) 0.0370(17) Uani 1 1 d . . .
Ag2 Ag 0.17402(7) -0.42025(5) -0.01963(4) 0.0434(2) Uani 1 1 d . . .
N2 N 0.0876(6) -0.2042(4) -0.0013(3) 0.0231(16) Uani 1 1 d . . .
O2 O -0.5696(5) -0.5039(4) -0.2287(3) 0.0317(15) Uani 1 1 d . . .
Mo2 Mo 0.13984(6) -0.66340(5) -0.15364(4) 0.0302(2) Uani 1 1 d . . .
O2W O 0.3291(9) -0.3475(6) -0.0477(5) 0.075(3) Uani 1 1 d . . .
C2 C 0.1307(8) -0.1347(5) 0.0160(5) 0.031(2) Uani 1 1 d . . .
H2A H 0.1972 -0.1392 0.0471 0.037 Uiso 1 1 calc R . .
H2B H 0.0820 -0.1085 0.0358 0.037 Uiso 1 1 calc R . .
Mo3 Mo -0.15878(7) -0.71437(4) -0.41437(4) 0.02515(18) Uani 1 1 d . . .
O3W O -0.0744(11) -0.2777(7) -0.4797(6) 0.105(5) Uani 1 1 d . . .
N3 N 0.0900(6) -0.3102(4) -0.0281(5) 0.036(2) Uani 1 1 d . . .
C3 C 0.1492(6) -0.0942(5) -0.0408(4) 0.0193(18) Uani 1 1 d . . .
O3 O -0.1406(5) -0.5882(3) -0.2167(3) 0.0289(14) Uani 1 1 d . . .
Mo4 Mo -0.11651(6) -0.45792(4) -0.34974(4) 0.02231(17) Uani 1 1 d . . .
O4 O -0.3112(6) -0.6752(4) -0.0965(3) 0.0385(18) Uani 1 1 d . . .
N4 N 0.1473(6) -0.2549(5) -0.0183(5) 0.037(2) Uani 1 1 d . . .
C4 C 0.1391(7) 0.0287(5) -0.1293(4) 0.0232(19) Uani 1 1 d . . .
H4A H 0.0829 -0.0021 -0.1431 0.028 Uiso 1 1 calc R . .
Mo5 Mo -0.04215(7) -0.52587(5) -0.12460(4) 0.0302(2) Uani 1 1 d . . .
O5 O 0.0027(7) -0.4779(4) -0.0589(3) 0.0407(18) Uani 1 1 d . . .
N5 N 0.1836(6) -0.0282(4) -0.0253(3) 0.0207(15) Uani 1 1 d . . .
H5B H 0.1947 -0.0164 0.0144 0.025 Uiso 1 1 calc R . .
C5 C 0.2850(8) 0.0705(5) -0.0495(4) 0.027(2) Uani 1 1 d . . .
H5A H 0.3282 0.0671 -0.0087 0.032 Uiso 1 1 calc R . .
C6 C 0.2375(8) 0.1256(5) -0.1507(5) 0.032(2) Uani 1 1 d . . .
H6A H 0.2476 0.1600 -0.1796 0.038 Uiso 1 1 calc R . .
Mo6 Mo 0.05283(6) -0.58272(4) -0.38697(4) 0.02514(18) Uani 1 1 d . . .
O6 O -0.0164(5) -0.6798(3) -0.2401(3) 0.0263(14) Uani 1 1 d . . .
N6 N 0.3033(9) 0.1232(6) -0.0907(5) 0.050(3) Uani 1 1 d . . .
Mo7 Mo 0.08549(6) -0.74831(4) -0.29923(4) 0.02206(17) Uani 1 1 d . . .
N7 N -0.3903(6) -0.5156(4) -0.0439(4) 0.0280(18) Uani 1 1 d . . .
O7 O -0.1831(5) -0.6531(3) -0.3199(3) 0.0288(15) Uani 1 1 d . . .
C7 C 0.2027(6) 0.0231(4) -0.0686(4) 0.0169(17) Uani 1 1 d . . .
Mo8 Mo 0.11734(6) -0.49870(4) -0.24216(4) 0.02488(18) Uani 1 1 d . . .
N8 N -0.2935(6) -0.4947(4) -0.0233(4) 0.0267(17) Uani 1 1 d . . .
O8 O -0.0360(5) -0.5660(3) -0.2997(3) 0.0253(14) Uani 1 1 d . . .
C8 C 0.1602(7) 0.0792(4) -0.1675(4) 0.0188(17) Uani 1 1 d . . .
H8A H 0.1180 0.0820 -0.2085 0.023 Uiso 1 1 calc R . .
N9 N -0.2760(6) -0.4330(4) -0.0514(4) 0.0258(17) Uani 1 1 d . . .
Mo9 Mo -0.33036(6) -0.58731(4) -0.38265(4) 0.02492(18) Uani 1 1 d . . .
O9 O -0.2744(5) -0.6512(3) -0.4388(3) 0.0324(16) Uani 1 1 d . . .
C9 C -0.3671(7) -0.4166(5) -0.0909(4) 0.0238(19) Uani 1 1 d . . .
H9A H -0.3798 -0.3771 -0.1171 0.029 Uiso 1 1 calc R . .
N10 N -0.4366(6) -0.4667(4) -0.0862(3) 0.0235(16) Uani 1 1 d . . .
Mo10 Mo -0.06026(7) -0.78528(4) -0.18622(4) 0.02679(19) Uani 1 1 d . . .
O10 O -0.3974(5) -0.8075(4) -0.3057(4) 0.0338(16) Uani 1 1 d . . .
C10 C -0.5479(7) -0.4725(5) -0.1195(5) 0.031(2) Uani 1 1 d . . .
H10A H -0.5736 -0.4267 -0.1359 0.037 Uiso 1 1 calc R . .
H10B H -0.5897 -0.4876 -0.0895 0.037 Uiso 1 1 calc R . .
Mo11 Mo -0.30692(6) -0.74545(4) -0.30263(4) 0.02490(18) Uani 1 1 d . . .
O11 O 0.2519(5) -0.6687(4) -0.0992(3) 0.0368(17) Uani 1 1 d . . .
C11 C -0.5624(6) -0.5249(5) -0.1746(4) 0.0227(19) Uani 1 1 d . . .
N11 N -0.5642(6) -0.5927(4) -0.1569(4) 0.0260(17) Uani 1 1 d . . .
H11A H -0.5587 -0.6013 -0.1170 0.031 Uiso 1 1 calc R . .
Mo12 Mo -0.24154(6) -0.65239(4) -0.15007(4) 0.02231(17) Uani 1 1 d . . .
O12 O -0.0612(6) -0.8582(3) -0.1439(3) 0.0325(16) Uani 1 1 d . . .
N12 N -0.6162(7) -0.7032(5) -0.2997(4) 0.038(2) Uani 1 1 d . . .
C12 C -0.5743(7) -0.6507(5) -0.1986(4) 0.025(2) Uani 1 1 d . . .
O13 O 0.1176(5) -0.5829(4) -0.4454(3) 0.0325(16) Uani 1 1 d . . .
C13 C -0.6083(9) -0.6448(6) -0.2636(5) 0.035(2) Uani 1 1 d . . .
H13A H -0.6256 -0.6010 -0.2825 0.043 Uiso 1 1 calc R . .
C14 C -0.5964(8) -0.7672(6) -0.2755(5) 0.034(2) Uani 1 1 d . . .
H14A H -0.6055 -0.8063 -0.3023 0.040 Uiso 1 1 calc R . .
O14 O 0.1645(6) -0.8076(4) -0.3240(4) 0.0423(19) Uani 1 1 d . . .
C15 C -0.5626(8) -0.7752(5) -0.2112(5) 0.033(2) Uani 1 1 d . . .
H15A H -0.5477 -0.8199 -0.1936 0.040 Uiso 1 1 calc R . .
O16 O 0.0252(6) -0.8115(4) -0.2423(3) 0.0345(16) Uani 1 1 d . . .
C16 C -0.5508(8) -0.7171(6) -0.1726(5) 0.032(2) Uani 1 1 d . . .
H16A H -0.5268 -0.7222 -0.1287 0.038 Uiso 1 1 calc R . .
O17 O -0.1697(6) -0.7602(4) -0.4809(3) 0.0353(17) Uani 1 1 d . . .
O18 O 0.2153(5) -0.4419(4) -0.2190(3) 0.0328(16) Uani 1 1 d . . .
O19 O -0.0437(5) -0.7618(3) -0.3584(3) 0.0284(15) Uani 1 1 d . . .
O20 O 0.1473(5) -0.5312(4) -0.3225(3) 0.0328(16) Uani 1 1 d . . .
O21 O -0.1436(6) -0.3828(3) -0.3906(3) 0.0327(16) Uani 1 1 d . . .
O22 O 0.0329(6) -0.4854(4) -0.1820(4) 0.0396(18) Uani 1 1 d . . .
O23 O 0.0160(5) -0.4355(3) -0.2977(3) 0.0311(15) Uani 1 1 d . . .
O24 O -0.0628(5) -0.6439(3) -0.4231(3) 0.0296(15) Uani 1 1 d . . .
O25 O -0.3620(6) -0.4317(3) -0.2256(4) 0.0363(17) Uani 1 1 d . . .
O26 O -0.2301(5) -0.5197(4) -0.3942(3) 0.0305(15) Uani 1 1 d . . .
O27 O -0.0328(5) -0.5045(4) -0.4067(3) 0.0337(16) Uani 1 1 d . . .
O28 O 0.1657(5) -0.5814(4) -0.2028(3) 0.0331(16) Uani 1 1 d . . .
O29 O -0.2525(6) -0.7715(4) -0.3751(4) 0.0351(16) Uani 1 1 d . . .
O30 O -0.1829(5) -0.7864(4) -0.2487(3) 0.0356(17) Uani 1 1 d . . .
O31 O -0.3853(5) -0.6728(4) -0.3520(3) 0.0330(16) Uani 1 1 d . . .
O32 O 0.1344(5) -0.1186(3) -0.0945(3) 0.0257(14) Uani 1 1 d . . .
O33 O -0.3403(6) -0.5434(4) -0.3074(3) 0.0380(18) Uani 1 1 d . . .
O34 O -0.1874(6) -0.4532(4) -0.2863(3) 0.0346(16) Uani 1 1 d . . .
O35 O -0.1360(5) -0.7199(4) -0.1418(3) 0.0341(16) Uani 1 1 d . . .
O36 O 0.0565(6) -0.6018(4) -0.1174(3) 0.0382(17) Uani 1 1 d . . .
O37 O -0.3134(6) -0.6928(4) -0.2262(3) 0.0340(16) Uani 1 1 d . . .
O38 O 0.1785(5) -0.7186(4) -0.2204(3) 0.0338(16) Uani 1 1 d . . .
O39 O 0.0670(5) -0.7418(4) -0.1327(3) 0.0326(16) Uani 1 1 d . . .
O40 O 0.1098(5) -0.6687(3) -0.3397(3) 0.0306(16) Uani 1 1 d . . .
O41 O -0.1388(5) -0.5879(3) -0.0969(3) 0.0321(16) Uani 1 1 d . . .
O42 O -0.3153(5) -0.5635(4) -0.1808(3) 0.0332(16) Uani 1 1 d . . .
O43 O -0.1609(6) -0.4687(4) -0.1628(3) 0.0348(16) Uani 1 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
P1 O3 1.507(7) . ?
P1 O7 1.529(7) . ?
P1 O8 1.531(6) . ?
P1 O6 1.537(7) . ?
Ag1 N9 2.127(8) . ?
Ag1 N1 2.153(8) . ?
Mo1 O25 1.649(6) . ?
Mo1 O42 1.845(7) . ?
Mo1 O33 1.896(7) . ?
Mo1 O43 1.919(7) . ?
Mo1 O34 1.976(7) . ?
Mo1 O3 2.472(7) . ?
N1 C1 1.301(13) . ?
N1 N3 1.352(11) . ?
O1 Mo9 1.661(6) . ?
C1 N2 1.324(12) . ?
Ag2 N8 2.283(8) 3_545 ?
Ag2 N3 2.343(8) . ?
Ag2 O5 2.449(8) . ?
N2 N4 1.335(12) . ?
N2 C2 1.448(12) . ?
O2 C11 1.212(11) . ?
Mo2 O11 1.652(6) . ?
Mo2 O39 1.868(7) . ?
Mo2 O36 1.872(7) . ?
Mo2 O38 1.927(7) . ?
Mo2 O28 1.949(6) . ?
Mo2 O6 2.443(6) . ?
C2 C3 1.504(12) . ?
Mo3 O17 1.652(6) . ?
Mo3 O24 1.862(6) . ?
Mo3 O9 1.898(7) . ?
Mo3 O19 1.918(6) . ?
Mo3 O29 1.950(7) . ?
Mo3 O7 2.417(7) . ?
N3 N4 1.275(12) . ?
C3 O32 1.216(10) . ?
C3 N5 1.348(11) . ?
O3 Mo5 2.412(7) . ?
O3 Mo12 2.461(6) . ?
Mo4 O21 1.669(6) . ?
Mo4 O34 1.804(6) . ?
Mo4 O23 1.876(7) . ?
Mo4 O26 1.955(6) . ?
Mo4 O27 2.007(7) . ?
Mo4 O8 2.439(6) . ?
O4 Mo12 1.666(6) . ?
C4 C8 1.326(12) . ?
C4 C7 1.382(12) . ?
Mo5 O5 1.670(6) . ?
Mo5 O22 1.890(7) . ?
Mo5 O41 1.905(7) . ?
Mo5 O36 1.908(7) . ?
Mo5 O43 1.911(7) . ?
N5 C7 1.406(11) . ?
C5 C7 1.385(13) . ?
C5 N6 1.389(13) . ?
C6 C8 1.321(13) . ?
C6 N6 1.380(14) . ?
Mo6 O13 1.654(6) . ?
Mo6 O27 1.845(7) . ?
Mo6 O20 1.902(7) . ?
Mo6 O24 1.917(6) . ?
Mo6 O40 1.975(6) . ?
Mo6 O8 2.424(6) . ?
O6 Mo7 2.401(6) . ?
O6 Mo10 2.441(7) . ?
Mo7 O14 1.683(7) . ?
Mo7 O40 1.806(6) . ?
Mo7 O19 1.881(6) . ?
Mo7 O38 1.932(7) . ?
Mo7 O16 1.989(7) . ?
N7 N8 1.294(11) . ?
N7 N10 1.344(11) . ?
O7 Mo9 2.423(6) . ?
O7 Mo11 2.456(7) . ?
Mo8 O18 1.655(6) . ?
Mo8 O28 1.827(6) . ?
Mo8 O22 1.883(7) . ?
Mo8 O20 1.950(7) . ?
Mo8 O23 1.972(6) . ?
Mo8 O8 2.451(6) . ?
N8 N9 1.358(10) . ?
N8 Ag2 2.284(8) 3_545 ?
N9 C9 1.328(12) . ?
Mo9 O33 1.847(6) . ?
Mo9 O26 1.880(6) . ?
Mo9 O31 1.943(7) . ?
Mo9 O9 1.958(7) . ?
C9 N10 1.327(12) . ?
N10 C10 1.463(12) . ?
Mo10 O12 1.657(6) . ?
Mo10 O30 1.838(7) . ?
Mo10 O16 1.872(7) . ?
Mo10 O35 1.955(7) . ?
Mo10 O39 1.968(7) . ?
O10 Mo11 1.652(6) . ?
C10 C11 1.524(13) . ?
Mo11 O31 1.892(7) . ?
Mo11 O29 1.909(7) . ?
Mo11 O30 1.922(7) . ?
Mo11 O37 1.939(7) . ?
C11 N11 1.342(12) . ?
N11 C12 1.406(12) . ?
Mo12 O35 1.851(6) . ?
Mo12 O37 1.857(7) . ?
Mo12 O41 1.974(7) . ?
Mo12 O42 1.978(7) . ?
N12 C14 1.323(14) . ?
N12 C13 1.343(14) . ?
C12 C13 1.373(13) . ?
C12 C16 1.384(13) . ?
C14 C15 1.362(15) . ?
C15 C16 1.367(15) . ?

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
O3 P1 O7 110.0(4) . . ?
O3 P1 O8 110.6(4) . . ?
O7 P1 O8 108.7(4) . . ?
O3 P1 O6 110.0(4) . . ?
O7 P1 O6 108.7(4) . . ?
O8 P1 O6 108.8(4) . . ?
N9 Ag1 N1 170.7(3) . . ?
O25 Mo1 O42 101.1(3) . . ?
O25 Mo1 O33 104.4(4) . . ?
O42 Mo1 O33 91.9(3) . . ?
O25 Mo1 O43 100.2(3) . . ?
O42 Mo1 O43 89.6(3) . . ?
O33 Mo1 O43 154.6(3) . . ?
O25 Mo1 O34 104.5(3) . . ?
O42 Mo1 O34 154.4(3) . . ?
O33 Mo1 O34 83.5(3) . . ?
O43 Mo1 O34 84.2(3) . . ?
O25 Mo1 O3 168.3(3) . . ?
O42 Mo1 O3 71.9(3) . . ?
O33 Mo1 O3 85.5(3) . . ?
O43 Mo1 O3 70.9(3) . . ?
O34 Mo1 O3 82.6(3) . . ?
C1 N1 N3 106.7(8) . . ?
C1 N1 Ag1 129.6(7) . . ?
N3 N1 Ag1 123.7(6) . . ?
N1 C1 N2 107.9(9) . . ?
N8 Ag2 N3 157.3(3) 3_545 . ?
N8 Ag2 O5 107.7(3) 3_545 . ?
N3 Ag2 O5 90.2(3) . . ?
C1 N2 N4 108.7(8) . . ?
C1 N2 C2 130.3(9) . . ?
N4 N2 C2 121.0(8) . . ?
O11 Mo2 O39 101.1(3) . . ?
O11 Mo2 O36 103.9(4) . . ?
O39 Mo2 O36 91.7(3) . . ?
O11 Mo2 O38 99.3(3) . . ?
O39 Mo2 O38 88.4(3) . . ?
O36 Mo2 O38 156.4(3) . . ?
O11 Mo2 O28 101.7(3) . . ?
O39 Mo2 O28 157.2(3) . . ?
O36 Mo2 O28 84.8(3) . . ?
O38 Mo2 O28 85.9(3) . . ?
O11 Mo2 O6 168.2(3) . . ?
O39 Mo2 O6 72.8(3) . . ?
O36 Mo2 O6 86.6(3) . . ?
O38 Mo2 O6 70.9(3) . . ?
O28 Mo2 O6 84.4(3) . . ?
N2 C2 C3 112.2(8) . . ?
O17 Mo3 O24 102.9(4) . . ?
O17 Mo3 O9 100.5(3) . . ?
O24 Mo3 O9 91.2(3) . . ?
O17 Mo3 O19 101.6(3) . . ?
O24 Mo3 O19 87.6(3) . . ?
O9 Mo3 O19 157.6(3) . . ?
O17 Mo3 O29 97.9(3) . . ?
O24 Mo3 O29 159.1(3) . . ?
O9 Mo3 O29 86.8(3) . . ?
O19 Mo3 O29 86.5(3) . . ?
O17 Mo3 O7 167.6(3) . . ?
O24 Mo3 O7 87.2(3) . . ?
O9 Mo3 O7 71.8(3) . . ?
O19 Mo3 O7 85.8(3) . . ?
O29 Mo3 O7 72.4(3) . . ?
N4 N3 N1 110.0(8) . . ?
N4 N3 Ag2 118.5(6) . . ?
N1 N3 Ag2 127.0(6) . . ?
O32 C3 N5 124.3(8) . . ?
O32 C3 C2 123.6(8) . . ?
N5 C3 C2 112.2(7) . . ?
P1 O3 Mo5 125.8(4) . . ?
P1 O3 Mo12 124.7(4) . . ?
Mo5 O3 Mo12 91.1(2) . . ?
P1 O3 Mo1 126.0(4) . . ?
Mo5 O3 Mo1 89.1(2) . . ?
Mo12 O3 Mo1 88.8(2) . . ?
O21 Mo4 O34 105.7(4) . . ?
O21 Mo4 O23 100.2(3) . . ?
O34 Mo4 O23 95.1(3) . . ?
O21 Mo4 O26 102.0(3) . . ?
O34 Mo4 O26 86.9(3) . . ?
O23 Mo4 O26 156.3(3) . . ?
O21 Mo4 O27 97.8(3) . . ?
O34 Mo4 O27 156.0(3) . . ?
O23 Mo4 O27 85.3(3) . . ?
O26 Mo4 O27 83.5(3) . . ?
O21 Mo4 O8 165.7(3) . . ?
O34 Mo4 O8 87.0(3) . . ?
O23 Mo4 O8 71.5(2) . . ?
O26 Mo4 O8 85.0(3) . . ?
O27 Mo4 O8 70.3(3) . . ?
N3 N4 N2 106.8(7) . . ?
C8 C4 C7 118.5(8) . . ?
O5 Mo5 O22 101.3(4) . . ?
O5 Mo5 O41 101.7(3) . . ?
O22 Mo5 O41 157.0(3) . . ?
O5 Mo5 O36 104.0(4) . . ?
O22 Mo5 O36 86.0(3) . . ?
O41 Mo5 O36 88.9(3) . . ?
O5 Mo5 O43 98.6(4) . . ?
O22 Mo5 O43 88.2(3) . . ?
O41 Mo5 O43 87.9(3) . . ?
O36 Mo5 O43 157.4(3) . . ?
O5 Mo5 O3 168.8(3) . . ?
O22 Mo5 O3 85.4(3) . . ?
O41 Mo5 O3 71.8(3) . . ?
O36 Mo5 O3 85.4(3) . . ?
O43 Mo5 O3 72.4(3) . . ?
Mo5 O5 Ag2 130.8(4) . . ?
C3 N5 C7 125.2(7) . . ?
C7 C5 N6 120.4(9) . . ?
C8 C6 N6 120.4(9) . . ?
O13 Mo6 O27 101.9(3) . . ?
O13 Mo6 O20 101.5(3) . . ?
O27 Mo6 O20 90.6(3) . . ?
O13 Mo6 O24 100.0(3) . . ?
O27 Mo6 O24 91.1(3) . . ?
O20 Mo6 O24 157.6(3) . . ?
O13 Mo6 O40 101.1(3) . . ?
O27 Mo6 O40 156.8(3) . . ?
O20 Mo6 O40 86.8(3) . . ?
O24 Mo6 O40 82.9(3) . . ?
O13 Mo6 O8 172.3(3) . . ?
O27 Mo6 O8 73.1(3) . . ?
O20 Mo6 O8 73.1(3) . . ?
O24 Mo6 O8 86.0(3) . . ?
O40 Mo6 O8 84.2(3) . . ?
P1 O6 Mo7 125.0(3) . . ?
P1 O6 Mo10 125.5(3) . . ?
Mo7 O6 Mo10 91.1(2) . . ?
P1 O6 Mo2 124.7(4) . . ?
Mo7 O6 Mo2 90.7(2) . . ?
Mo10 O6 Mo2 89.1(2) . . ?
C6 N6 C5 117.4(9) . . ?
O14 Mo7 O40 103.0(4) . . ?
O14 Mo7 O19 101.9(3) . . ?
O40 Mo7 O19 90.7(3) . . ?
O14 Mo7 O38 99.6(4) . . ?
O40 Mo7 O38 92.1(3) . . ?
O19 Mo7 O38 157.0(3) . . ?
O14 Mo7 O16 98.0(4) . . ?
O40 Mo7 O16 159.0(3) . . ?
O19 Mo7 O16 85.5(3) . . ?
O38 Mo7 O16 83.8(3) . . ?
O14 Mo7 O6 166.1(3) . . ?
O40 Mo7 O6 88.6(3) . . ?
O19 Mo7 O6 85.5(3) . . ?
O38 Mo7 O6 71.8(3) . . ?
O16 Mo7 O6 70.6(3) . . ?
N8 N7 N10 105.8(7) . . ?
P1 O7 Mo3 125.5(4) . . ?
P1 O7 Mo9 124.6(4) . . ?
Mo3 O7 Mo9 90.8(2) . . ?
P1 O7 Mo11 125.7(4) . . ?
Mo3 O7 Mo11 89.6(2) . . ?
Mo9 O7 Mo11 89.6(2) . . ?
C4 C7 C5 119.2(8) . . ?
C4 C7 N5 121.5(8) . . ?
C5 C7 N5 119.3(8) . . ?
O18 Mo8 O28 105.0(3) . . ?
O18 Mo8 O22 103.2(3) . . ?
O28 Mo8 O22 89.4(3) . . ?
O18 Mo8 O20 100.5(3) . . ?
O28 Mo8 O20 91.3(3) . . ?
O22 Mo8 O20 155.2(3) . . ?
O18 Mo8 O23 98.5(3) . . ?
O28 Mo8 O23 156.4(3) . . ?
O22 Mo8 O23 85.6(3) . . ?
O20 Mo8 O23 83.9(3) . . ?
O18 Mo8 O8 166.3(3) . . ?
O28 Mo8 O8 86.7(3) . . ?
O22 Mo8 O8 83.6(3) . . ?
O20 Mo8 O8 71.7(2) . . ?
O23 Mo8 O8 69.9(2) . . ?
N7 N8 N9 110.8(7) . . ?
N7 N8 Ag2 116.0(6) . 3_545 ?
N9 N8 Ag2 128.7(6) . 3_545 ?
P1 O8 Mo6 127.8(4) . . ?
P1 O8 Mo4 124.3(4) . . ?
Mo6 O8 Mo4 90.0(2) . . ?
P1 O8 Mo8 124.0(3) . . ?
Mo6 O8 Mo8 89.4(2) . . ?
Mo4 O8 Mo8 90.2(2) . . ?
C6 C8 C4 124.0(9) . . ?
C9 N9 N8 106.0(7) . . ?
C9 N9 Ag1 126.6(6) . . ?
N8 N9 Ag1 127.3(6) . . ?
O1 Mo9 O33 104.9(4) . . ?
O1 Mo9 O26 100.6(3) . . ?
O33 Mo9 O26 89.5(3) . . ?
O1 Mo9 O31 100.7(3) . . ?
O33 Mo9 O31 88.8(3) . . ?
O26 Mo9 O31 158.3(3) . . ?
O1 Mo9 O9 97.3(3) . . ?
O33 Mo9 O9 157.6(3) . . ?
O26 Mo9 O9 89.0(3) . . ?
O31 Mo9 O9 84.5(3) . . ?
O1 Mo9 O7 166.0(3) . . ?
O33 Mo9 O7 86.8(3) . . ?
O26 Mo9 O7 86.8(3) . . ?
O31 Mo9 O7 71.5(3) . . ?
O9 Mo9 O7 70.8(3) . . ?
Mo3 O9 Mo9 126.6(4) . . ?
N10 C9 N9 107.6(8) . . ?
C9 N10 N7 109.7(7) . . ?
C9 N10 C10 128.9(8) . . ?
N7 N10 C10 121.4(8) . . ?
O12 Mo10 O30 106.3(4) . . ?
O12 Mo10 O16 101.9(3) . . ?
O30 Mo10 O16 93.7(3) . . ?
O12 Mo10 O35 101.4(3) . . ?
O30 Mo10 O35 85.4(3) . . ?
O16 Mo10 O35 155.9(3) . . ?
O12 Mo10 O39 97.9(3) . . ?
O30 Mo10 O39 155.0(3) . . ?
O16 Mo10 O39 87.2(3) . . ?
O35 Mo10 O39 83.9(3) . . ?
O12 Mo10 O6 167.3(3) . . ?
O30 Mo10 O6 85.2(3) . . ?
O16 Mo10 O6 71.4(3) . . ?
O35 Mo10 O6 84.5(3) . . ?
O39 Mo10 O6 71.4(2) . . ?
N10 C10 C11 111.6(7) . . ?
O10 Mo11 O31 102.2(3) . . ?
O10 Mo11 O29 99.6(3) . . ?
O31 Mo11 O29 88.9(3) . . ?
O10 Mo11 O30 103.0(3) . . ?
O31 Mo11 O30 154.8(3) . . ?
O29 Mo11 O30 88.7(3) . . ?
O10 Mo11 O37 103.9(3) . . ?
O31 Mo11 O37 88.8(3) . . ?
O29 Mo11 O37 156.3(3) . . ?
O30 Mo11 O37 83.4(3) . . ?
O10 Mo11 O7 169.3(3) . . ?
O31 Mo11 O7 71.5(3) . . ?
O29 Mo11 O7 72.1(3) . . ?
O30 Mo11 O7 83.9(3) . . ?
O37 Mo11 O7 84.9(3) . . ?
O2 C11 N11 125.7(9) . . ?
O2 C11 C10 119.9(9) . . ?
N11 C11 C10 114.4(8) . . ?
C11 N11 C12 125.2(8) . . ?
O4 Mo12 O35 104.6(4) . . ?
O4 Mo12 O37 104.9(3) . . ?
O35 Mo12 O37 90.8(3) . . ?
O4 Mo12 O41 99.2(3) . . ?
O35 Mo12 O41 89.2(3) . . ?
O37 Mo12 O41 155.0(3) . . ?
O4 Mo12 O42 99.1(3) . . ?
O35 Mo12 O42 155.9(3) . . ?
O37 Mo12 O42 87.0(3) . . ?
O41 Mo12 O42 83.0(3) . . ?
O4 Mo12 O3 165.1(3) . . ?
O35 Mo12 O3 85.7(3) . . ?
O37 Mo12 O3 85.4(3) . . ?
O41 Mo12 O3 69.7(3) . . ?
O42 Mo12 O3 70.3(3) . . ?
C14 N12 C13 123.3(9) . . ?
C13 C12 C16 118.4(9) . . ?
C13 C12 N11 123.1(9) . . ?
C16 C12 N11 118.4(8) . . ?
N12 C13 C12 119.0(9) . . ?
N12 C14 C15 119.4(10) . . ?
C14 C15 C16 119.4(9) . . ?
Mo10 O16 Mo7 127.0(4) . . ?
C15 C16 C12 120.4(9) . . ?
Mo7 O19 Mo3 144.1(4) . . ?
Mo6 O20 Mo8 125.8(4) . . ?
Mo8 O22 Mo5 148.2(4) . . ?
Mo4 O23 Mo8 128.3(4) . . ?
Mo3 O24 Mo6 150.8(4) . . ?
Mo9 O26 Mo4 144.2(4) . . ?
Mo6 O27 Mo4 126.3(4) . . ?
Mo8 O28 Mo2 148.6(4) . . ?
Mo11 O29 Mo3 125.7(4) . . ?
Mo10 O30 Mo11 154.9(4) . . ?
Mo11 O31 Mo9 127.4(4) . . ?
Mo9 O33 Mo1 150.4(4) . . ?
Mo4 O34 Mo1 152.6(4) . . ?
Mo12 O35 Mo10 146.1(4) . . ?
Mo2 O36 Mo5 150.9(4) . . ?
Mo12 O37 Mo11 148.3(4) . . ?
Mo2 O38 Mo7 126.6(4) . . ?
Mo2 O39 Mo10 126.5(4) . . ?
Mo7 O40 Mo6 148.6(4) . . ?
Mo5 O41 Mo12 127.4(4) . . ?
Mo1 O42 Mo12 129.0(4) . . ?
Mo5 O43 Mo1 127.0(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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 1456566'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H76 Ag2 N12 O98 P2 W24'
_chemical_formula_weight         7007.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.7322(10)
_cell_length_b                   13.6706(11)
_cell_length_c                   16.5220(14)
_cell_angle_alpha                89.582(2)
_cell_angle_beta                 87.082(2)
_cell_angle_gamma                86.877(2)
_cell_volume                     2867.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3610
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      25.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE-RED
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096
_exptl_absorpt_coefficient_mu    24.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0512
_exptl_absorpt_correction_T_max  0.0901
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16447
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10111
_reflns_number_gt                7344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1195P)²+20.1729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10111
_refine_ls_number_parameters     811
_refine_ls_number_restraints     1080
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.05653(7) -0.62309(7) 0.62098(6) 0.0209(2) Uani 1 1 d U . .
Ag1 Ag 0.24072(18) -0.46064(15) 0.48852(14) 0.0374(5) Uani 1 1 d U . .
P1 P 0.2559(4) -0.7331(3) 0.7407(3) 0.0092(11) Uani 1 1 d U . .
N1 N 0.2664(16) -0.3053(14) 0.5172(12) 0.025(4) Uani 1 1 d U . .
O1 O 0.665(2) 0.417(2) 0.9682(19) 0.094(9) Uani 1 1 d U . .
O1W O 0.993(2) 0.303(2) 1.0906(18) 0.082(8) Uani 1 1 d U . .
W2 W 0.27820(8) -0.77683(6) 0.52927(6) 0.0198(2) Uani 1 1 d U . .
N2 N 0.2284(14) -0.5606(13) 0.3888(11) 0.017(4) Uani 1 1 d U . .
O2W O 0.762(2) -0.054(2) 0.7730(18) 0.083(8) Uani 1 1 d U . .
W3 W 0.07245(8) -0.88872(7) 0.65833(7) 0.0254(3) Uani 1 1 d U . .
O3 O 0.2131(15) -0.6693(14) 1.0509(12) 0.041(5) Uani 1 1 d U . .
N3 N 0.7948(19) 0.2916(17) 0.9485(15) 0.041(6) Uani 1 1 d U . .
H3A H 0.8386 0.2516 0.9715 0.049 Uiso 1 1 calc R . .
O3W O 0.492(3) -0.286(3) 0.890(2) 0.132(13) Uani 1 1 d U . .
W4 W 0.24678(9) -0.68954(8) 0.95212(7) 0.0311(3) Uani 1 1 d U . .
O4 O 0.2921(14) -1.1080(13) 0.7935(11) 0.034(4) Uani 1 1 d U . .
N4 N 0.0230(15) -0.6925(13) 0.2911(11) 0.020(4) Uani 1 1 d U . .
H4A H -0.0231 -0.6554 0.2677 0.024 Uiso 1 1 calc R . .
O4W O 1.051(2) 0.102(2) 1.1275(19) 0.092(9) Uani 1 1 d U . .
W5 W 0.45182(8) -0.62876(7) 0.61223(6) 0.0217(2) Uani 1 1 d U . .
O5 O -0.0324(14) -0.8800(12) 0.9333(11) 0.031(4) Uani 1 1 d U . .
N5 N 0.4666(16) -0.1626(14) 0.6065(12) 0.025(4) Uani 1 1 d U . .
H5A H 0.5106 -0.1285 0.5786 0.030 Uiso 1 1 calc R . .
O5W O 0.608(3) -0.107(3) 0.892(3) 0.132(13) Uani 1 1 d U . .
W6 W 0.23082(8) -0.47856(6) 0.70732(6) 0.0209(2) Uani 1 1 d U . .
O6 O 0.5482(14) -0.8990(13) 0.9181(11) 0.034(4) Uani 1 1 d U . .
O6W O 1.232(3) 0.030(3) 1.025(2) 0.125(12) Uani 1 1 d U . .
N6 N 0.7467(17) 0.1488(15) 0.7759(14) 0.031(5) Uani 1 1 d U . .
W7 W 0.05950(8) -0.84796(7) 0.86266(7) 0.0301(3) Uani 1 1 d U . .
O7 O 0.3961(12) -0.8672(10) 0.5502(9) 0.018(3) Uani 1 1 d U . .
W8 W 0.03946(8) -0.58274(7) 0.82530(6) 0.0253(3) Uani 1 1 d U . .
O8 O 0.0266(13) -0.7566(11) 0.6451(10) 0.024(4) Uani 1 1 d U . .
C8 C 0.1224(16) -0.6520(14) 0.3020(13) 0.013(4) Uani 1 1 d U . .
W9 W 0.46939(8) -0.87542(7) 0.64837(6) 0.0227(3) Uani 1 1 d U . .
O9 O 0.1846(11) -0.8618(10) 0.5823(9) 0.015(3) Uani 1 1 d U . .
C9 C 0.736(3) 0.213(2) 0.715(2) 0.054(8) Uani 1 1 d U . .
H9A H 0.7221 0.1915 0.6631 0.065 Uiso 1 1 calc R . .
W10 W 0.26470(9) -0.98820(8) 0.77687(7) 0.0334(3) Uani 1 1 d U . .
O10 O 0.1742(13) -0.6756(11) 0.5546(10) 0.024(4) Uani 1 1 d U . .
W11 W 0.45164(9) -0.83281(8) 0.86807(7) 0.0307(3) Uani 1 1 d U . .
C11 C 0.3006(19) -0.1104(18) 0.5465(15) 0.026(5) Uani 1 1 d U . .
H11A H 0.3133 -0.0448 0.5541 0.031 Uiso 1 1 calc R . .
W12 W 0.43718(9) -0.58825(8) 0.83187(7) 0.0306(3) Uani 1 1 d U . .
C12 C 0.3501(18) -0.2806(16) 0.5517(14) 0.022(5) Uani 1 1 d U . .
H12A H 0.3988 -0.3307 0.5647 0.027 Uiso 1 1 calc R . .
O12 O 0.0003(13) -0.8870(11) 0.7623(10) 0.025(4) Uani 1 1 d U . .
O13 O 0.4811(12) -0.6119(10) 0.7223(9) 0.019(3) Uani 1 1 d U . .
O14 O -0.0329(14) -0.5940(12) 0.5511(11) 0.031(4) Uani 1 1 d U . .
C14 C 0.3106(19) -0.5716(16) 0.3290(14) 0.022(5) Uani 1 1 d U . .
H14A H 0.3760 -0.5476 0.3378 0.027 Uiso 1 1 calc R . .
O15 O 0.5699(14) -0.9559(12) 0.6216(11) 0.030(4) Uani 1 1 d U . .
C15 C 0.761(2) 0.338(2) 0.8076(17) 0.036(6) Uani 1 1 d U . .
H15A H 0.7651 0.4045 0.8180 0.043 Uiso 1 1 calc R . .
O16 O 0.2441(12) -0.3584(10) 0.6948(9) 0.018(3) Uani 1 1 d U . .
C16 C 0.293(2) -0.6202(19) 0.2541(17) 0.033(6) Uani 1 1 d U . .
H16A H 0.3462 -0.6225 0.2130 0.040 Uiso 1 1 calc R . .
O17 O 0.3788(11) -0.6769(10) 0.5255(9) 0.015(3) Uani 1 1 d U . .
C17 C 0.205(2) -0.6608(18) 0.2428(17) 0.032(6) Uani 1 1 d U . .
H17A H 0.1967 -0.6955 0.1955 0.038 Uiso 1 1 calc R . .
O18 O 0.3368(11) -0.5344(10) 0.6321(9) 0.017(3) Uani 1 1 d U . .
O19 O 0.1289(12) -0.5043(10) 0.6262(9) 0.018(3) Uani 1 1 d U . .
C19 C 0.761(2) 0.176(2) 0.8489(17) 0.037(6) Uani 1 1 d U . .
H19A H 0.7664 0.1284 0.8894 0.044 Uiso 1 1 calc R . .
C20 C 0.195(2) -0.232(2) 0.5008(17) 0.038(7) Uani 1 1 d U . .
H20A H 0.1315 -0.2499 0.4814 0.046 Uiso 1 1 calc R . .
O20 O 0.4954(12) -0.8485(11) 0.7572(10) 0.022(3) Uani 1 1 d U . .
C21 C 0.208(2) -0.1367(19) 0.5102(17) 0.034(6) Uani 1 1 d U . .
H21A H 0.1588 -0.0894 0.4934 0.041 Uiso 1 1 calc R . .
O21 O 0.4438(17) -0.2615(15) 0.7244(13) 0.050(5) Uani 1 1 d U . .
O22 O 0.1607(12) -0.9960(11) 0.6992(10) 0.021(3) Uani 1 1 d U . .
O23 O -0.0077(15) -0.9507(13) 0.6031(12) 0.037(4) Uani 1 1 d U . .
C23 C 0.770(2) 0.2717(19) 0.8688(17) 0.033(6) Uani 1 1 d U . .
O24 O -0.0606(13) -0.5274(12) 0.8814(10) 0.027(4) Uani 1 1 d U . .
C25 C 0.492(2) -0.1914(18) 0.6819(16) 0.029(6) Uani 1 1 d U . .
O26 O 0.5425(12) -0.5607(11) 0.5633(9) 0.021(3) Uani 1 1 d U . .
C27 C 0.8003(19) 0.3915(17) 1.0577(15) 0.025(5) Uani 1 1 d U . .
H27A H 0.8622 0.3487 1.0610 0.037 Uiso 1 1 calc R . .
H27B H 0.7538 0.3819 1.1043 0.037 Uiso 1 1 calc R . .
H27C H 0.8200 0.4583 1.0559 0.037 Uiso 1 1 calc R . .
O28 O 0.5225(14) -0.5033(12) 0.8567(11) 0.030(4) Uani 1 1 d U . .
O30 O 0.1921(12) -0.8245(10) 0.7544(9) 0.018(3) Uani 1 1 d U . .
O32 O 0.1561(13) -0.7929(11) 0.9284(10) 0.024(4) Uani 1 1 d U . .
O33 O 0.1141(13) -0.4711(11) 0.7867(10) 0.025(4) Uani 1 1 d U . .
C34 C 0.747(2) 0.307(2) 0.730(2) 0.045(7) Uani 1 1 d U . .
H34A H 0.7441 0.3520 0.6876 0.054 Uiso 1 1 calc R . .
O36 O 0.3282(11) -0.7461(10) 0.6676(9) 0.016(3) Uani 1 1 d U . .
O37 O 0.1488(13) -0.9663(11) 0.8551(10) 0.023(4) Uani 1 1 d U . .
O38 O 0.3227(13) -0.5084(11) 0.7884(10) 0.026(4) Uani 1 1 d U . .
O39 O 0.2610(12) -0.7959(11) 0.4272(9) 0.021(3) Uani 1 1 d U . .
C41 C 0.1367(15) -0.6026(13) 0.3717(12) 0.007(4) Uani 1 1 d U . .
H41A H 0.0807 -0.5971 0.4101 0.009 Uiso 1 1 calc R . .
O42 O 0.3480(13) -0.5942(12) 0.9319(10) 0.027(4) Uani 1 1 d U . .
O46 O -0.0185(12) -0.5857(10) 0.7196(9) 0.016(3) Uani 1 1 d U . .
O48 O 0.3191(12) -0.7177(11) 0.8158(9) 0.020(3) Uani 1 1 d U . .
O49 O 0.5265(11) -0.7530(10) 0.6163(9) 0.014(3) Uani 1 1 d U . .
O50 O 0.5105(13) -0.7062(12) 0.8656(10) 0.027(4) Uani 1 1 d U . .
C51 C 0.5719(18) -0.1549(16) 0.7133(14) 0.020(5) Uani 1 1 d U . .
H51A H 0.5993 -0.1054 0.6778 0.030 Uiso 1 1 calc R . .
H51B H 0.6256 -0.2058 0.7208 0.030 Uiso 1 1 calc R . .
H51C H 0.5504 -0.1262 0.7648 0.030 Uiso 1 1 calc R . .
O55 O 0.3511(13) -0.9266(12) 0.8499(10) 0.026(4) Uani 1 1 d U . .
O56 O 0.1462(13) -0.6072(12) 0.8992(10) 0.027(4) Uani 1 1 d U . .
O58 O 0.0147(12) -0.7181(10) 0.8385(9) 0.018(3) Uani 1 1 d U . .
O59 O 0.3639(11) -0.9548(10) 0.6946(9) 0.016(3) Uani 1 1 d U . .
C66 C 0.3735(19) -0.1847(16) 0.5710(14) 0.023(5) Uani 1 1 d U . .
O69 O 0.1822(11) -0.6443(10) 0.7288(9) 0.015(3) Uani 1 1 d U . .
C70 C -0.0932(16) -0.8115(14) 0.2950(13) 0.013(4) Uani 1 1 d U . .
H70A H -0.0985 -0.8763 0.3169 0.020 Uiso 1 1 calc R . .
H70B H -0.0974 -0.8134 0.2372 0.020 Uiso 1 1 calc R . .
H70C H -0.1498 -0.7695 0.3178 0.020 Uiso 1 1 calc R . .
O71 O 0.3618(12) -0.7866(11) 0.9566(10) 0.022(4) Uani 1 1 d U . .
O75 O 0.0663(16) -0.8352(15) 0.3542(13) 0.047(5) Uani 1 1 d U . .
C80 C -0.0051(18) -0.7783(16) 0.3125(14) 0.021(5) Uani 1 1 d U . .
C84 C 0.753(2) 0.372(2) 0.9928(18) 0.040(7) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O14 1.693(18) . ?
W1 O46 1.905(15) . ?
W1 O19 1.915(14) . ?
W1 O8 1.920(15) . ?
W1 O10 1.921(16) . ?
W1 O69 2.459(14) . ?
Ag1 N2 2.165(19) . ?
Ag1 N1 2.22(2) . ?
P1 O36 1.487(15) . ?
P1 O69 1.512(14) . ?
P1 O48 1.534(16) . ?
P1 O30 1.537(15) . ?
N1 C12 1.29(3) . ?
N1 C20 1.35(3) . ?
O1 C84 1.32(4) . ?
W2 O39 1.735(16) . ?
W2 O9 1.888(14) . ?
W2 O10 1.896(15) . ?
W2 O17 1.921(14) . ?
W2 O7 1.935(14) . ?
W2 O36 2.449(15) . ?
N2 C41 1.37(3) . ?
N2 C14 1.40(3) . ?
W3 O23 1.67(2) . ?
W3 O8 1.882(15) . ?
W3 O9 1.903(14) . ?
W3 O12 1.906(16) . ?
W3 O22 1.937(15) . ?
W3 O30 2.454(15) . ?
O3 W4 1.69(2) . ?
N3 C84 1.39(4) . ?
N3 C23 1.40(4) . ?
W4 O42 1.898(17) . ?
W4 O56 1.901(16) . ?
W4 O71 1.926(15) . ?
W4 O32 1.928(16) . ?
W4 O48 2.414(15) . ?
O4 W10 1.679(17) . ?
N4 C80 1.29(3) . ?
N4 C8 1.43(3) . ?
W5 O26 1.692(15) . ?
W5 O17 1.889(15) . ?
W5 O13 1.893(15) . ?
W5 O49 1.903(13) . ?
W5 O18 1.915(14) . ?
W5 O36 2.448(14) . ?
O5 W7 1.684(17) . ?
N5 C25 1.35(3) . ?
N5 C66 1.40(3) . ?
W6 O16 1.671(14) . ?
W6 O38 1.852(17) . ?
W6 O18 1.918(15) . ?
W6 O33 1.930(16) . ?
W6 O19 1.959(15) . ?
W6 O69 2.400(14) . ?
O6 W11 1.727(18) . ?
N6 C19 1.29(3) . ?
N6 C9 1.34(4) . ?
W7 O32 1.873(17) . ?
W7 O58 1.881(14) . ?
W7 O37 1.928(15) . ?
W7 O12 1.946(17) . ?
W7 O30 2.428(15) . ?
O7 W9 1.911(15) . ?
W8 O24 1.685(16) . ?
W8 O56 1.887(17) . ?
W8 O58 1.903(14) . ?
W8 O33 1.929(16) . ?
W8 O46 1.931(15) . ?
W8 O69 2.472(14) . ?
C8 C41 1.37(3) . ?
C8 C17 1.40(3) . ?
W9 O15 1.685(17) . ?
W9 O20 1.888(16) . ?
W9 O59 1.900(14) . ?
W9 O49 1.922(14) . ?
W9 O36 2.462(14) . ?
C9 C34 1.33(5) . ?
W10 O59 1.878(14) . ?
W10 O22 1.898(16) . ?
W10 O55 1.905(17) . ?
W10 O37 1.923(16) . ?
W10 O30 2.407(14) . ?
W11 O55 1.897(17) . ?
W11 O20 1.897(16) . ?
W11 O71 1.900(16) . ?
W11 O50 1.923(16) . ?
W11 O48 2.431(15) . ?
C11 C21 1.41(4) . ?
C11 C66 1.41(3) . ?
W12 O28 1.699(18) . ?
W12 O13 1.892(15) . ?
W12 O50 1.913(16) . ?
W12 O38 1.938(16) . ?
W12 O42 1.961(17) . ?
W12 O48 2.408(15) . ?
C12 C66 1.40(3) . ?
C14 C16 1.44(4) . ?
C15 C23 1.36(4) . ?
C15 C34 1.38(4) . ?
C16 C17 1.30(4) . ?
C19 C23 1.36(4) . ?
C20 C21 1.34(4) . ?
O21 C25 1.34(3) . ?
C25 C51 1.29(3) . ?
C27 C84 1.29(4) . ?
C70 C80 1.28(3) . ?
O75 C80 1.37(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 W1 O46 102.2(7) . . ?
O14 W1 O19 101.7(7) . . ?
O46 W1 O19 88.1(6) . . ?
O14 W1 O8 101.2(8) . . ?
O46 W1 O8 88.5(6) . . ?
O19 W1 O8 157.1(7) . . ?
O14 W1 O10 101.9(8) . . ?
O46 W1 O10 155.9(6) . . ?
O19 W1 O10 87.5(6) . . ?
O8 W1 O10 86.4(7) . . ?
O14 W1 O69 172.8(7) . . ?
O46 W1 O69 73.4(6) . . ?
O19 W1 O69 72.8(5) . . ?
O8 W1 O69 84.6(6) . . ?
O10 W1 O69 82.6(6) . . ?
N2 Ag1 N1 142.8(7) . . ?
O36 P1 O69 109.0(8) . . ?
O36 P1 O48 110.2(9) . . ?
O69 P1 O48 109.1(8) . . ?
O36 P1 O30 110.0(8) . . ?
O69 P1 O30 109.8(8) . . ?
O48 P1 O30 108.6(9) . . ?
C12 N1 C20 117(2) . . ?
C12 N1 Ag1 121.6(16) . . ?
C20 N1 Ag1 121.8(18) . . ?
O39 W2 O9 103.7(7) . . ?
O39 W2 O10 102.0(7) . . ?
O9 W2 O10 86.0(6) . . ?
O39 W2 O17 102.0(7) . . ?
O9 W2 O17 154.2(6) . . ?
O10 W2 O17 86.8(6) . . ?
O39 W2 O7 102.3(7) . . ?
O9 W2 O7 90.5(6) . . ?
O10 W2 O7 155.6(7) . . ?
O17 W2 O7 86.0(6) . . ?
O39 W2 O36 172.0(6) . . ?
O9 W2 O36 83.0(6) . . ?
O10 W2 O36 82.6(6) . . ?
O17 W2 O36 71.5(5) . . ?
O7 W2 O36 73.0(5) . . ?
C41 N2 C14 115.6(19) . . ?
C41 N2 Ag1 123.4(14) . . ?
C14 N2 Ag1 120.1(15) . . ?
O23 W3 O8 104.3(8) . . ?
O23 W3 O9 102.8(8) . . ?
O8 W3 O9 86.2(6) . . ?
O23 W3 O12 102.0(8) . . ?
O8 W3 O12 88.5(7) . . ?
O9 W3 O12 155.1(7) . . ?
O23 W3 O22 100.2(8) . . ?
O8 W3 O22 155.5(7) . . ?
O9 W3 O22 88.2(6) . . ?
O12 W3 O22 86.7(7) . . ?
O23 W3 O30 169.7(7) . . ?
O8 W3 O30 84.7(6) . . ?
O9 W3 O30 82.4(6) . . ?
O12 W3 O30 72.9(6) . . ?
O22 W3 O30 70.8(6) . . ?
C84 N3 C23 124(2) . . ?
O3 W4 O42 101.1(8) . . ?
O3 W4 O56 102.4(8) . . ?
O42 W4 O56 89.2(7) . . ?
O3 W4 O71 102.8(8) . . ?
O42 W4 O71 88.0(7) . . ?
O56 W4 O71 154.8(7) . . ?
O3 W4 O32 101.1(8) . . ?
O42 W4 O32 157.8(7) . . ?
O56 W4 O32 84.6(7) . . ?
O71 W4 O32 88.5(7) . . ?
O3 W4 O48 172.3(8) . . ?
O42 W4 O48 73.6(6) . . ?
O56 W4 O48 83.3(6) . . ?
O71 W4 O48 71.8(6) . . ?
O32 W4 O48 84.4(6) . . ?
C80 N4 C8 127.2(19) . . ?
O26 W5 O17 102.1(7) . . ?
O26 W5 O13 102.4(7) . . ?
O17 W5 O13 155.5(6) . . ?
O26 W5 O49 101.1(6) . . ?
O17 W5 O49 87.8(6) . . ?
O13 W5 O49 88.0(6) . . ?
O26 W5 O18 102.0(7) . . ?
O17 W5 O18 88.3(6) . . ?
O13 W5 O18 86.1(6) . . ?
O49 W5 O18 156.9(6) . . ?
O26 W5 O36 171.3(6) . . ?
O17 W5 O36 72.0(5) . . ?
O13 W5 O36 83.7(6) . . ?
O49 W5 O36 72.8(5) . . ?
O18 W5 O36 84.3(5) . . ?
C25 N5 C66 124(2) . . ?
O16 W6 O38 101.8(7) . . ?
O16 W6 O18 102.5(7) . . ?
O38 W6 O18 87.4(7) . . ?
O16 W6 O33 97.9(7) . . ?
O38 W6 O33 90.2(7) . . ?
O18 W6 O33 159.5(6) . . ?
O16 W6 O19 101.5(7) . . ?
O38 W6 O19 156.7(6) . . ?
O18 W6 O19 86.7(6) . . ?
O33 W6 O19 87.5(7) . . ?
O16 W6 O69 170.8(6) . . ?
O38 W6 O69 83.5(6) . . ?
O18 W6 O69 85.1(5) . . ?
O33 W6 O69 74.4(6) . . ?
O19 W6 O69 73.5(5) . . ?
C19 N6 C9 123(3) . . ?
O5 W7 O32 100.3(8) . . ?
O5 W7 O58 102.2(7) . . ?
O32 W7 O58 85.9(7) . . ?
O5 W7 O37 101.2(7) . . ?
O32 W7 O37 89.6(7) . . ?
O58 W7 O37 156.6(6) . . ?
O5 W7 O12 102.6(8) . . ?
O32 W7 O12 157.1(7) . . ?
O58 W7 O12 87.9(6) . . ?
O37 W7 O12 87.3(7) . . ?
O5 W7 O30 172.2(7) . . ?
O32 W7 O30 84.5(6) . . ?
O58 W7 O30 84.1(6) . . ?
O37 W7 O30 72.5(6) . . ?
O12 W7 O30 72.9(6) . . ?
W9 O7 W2 125.6(8) . . ?
O24 W8 O56 104.3(8) . . ?
O24 W8 O58 103.0(7) . . ?
O56 W8 O58 85.1(7) . . ?
O24 W8 O33 101.0(7) . . ?
O56 W8 O33 88.0(7) . . ?
O58 W8 O33 155.9(6) . . ?
O24 W8 O46 101.9(7) . . ?
O56 W8 O46 153.9(7) . . ?
O58 W8 O46 89.3(6) . . ?
O33 W8 O46 86.8(7) . . ?
O24 W8 O69 171.7(6) . . ?
O56 W8 O69 81.3(6) . . ?
O58 W8 O69 83.5(6) . . ?
O33 W8 O69 72.7(6) . . ?
O46 W8 O69 72.7(5) . . ?
W3 O8 W1 150.3(9) . . ?
C41 C8 C17 119(2) . . ?
C41 C8 N4 118.9(19) . . ?
C17 C8 N4 122(2) . . ?
O15 W9 O20 102.3(8) . . ?
O15 W9 O59 104.1(7) . . ?
O20 W9 O59 84.2(6) . . ?
O15 W9 O7 100.9(7) . . ?
O20 W9 O7 156.8(6) . . ?
O59 W9 O7 89.6(6) . . ?
O15 W9 O49 101.7(7) . . ?
O20 W9 O49 89.6(6) . . ?
O59 W9 O49 154.2(6) . . ?
O7 W9 O49 86.4(6) . . ?
O15 W9 O36 171.4(7) . . ?
O20 W9 O36 84.0(6) . . ?
O59 W9 O36 82.2(5) . . ?
O7 W9 O36 73.0(5) . . ?
O49 W9 O36 72.2(5) . . ?
W2 O9 W3 152.6(8) . . ?
C34 C9 N6 118(3) . . ?
O4 W10 O59 104.2(7) . . ?
O4 W10 O22 99.9(8) . . ?
O59 W10 O22 90.2(6) . . ?
O4 W10 O55 103.0(8) . . ?
O59 W10 O55 86.5(7) . . ?
O22 W10 O55 156.9(7) . . ?
O4 W10 O37 99.4(8) . . ?
O59 W10 O37 156.4(6) . . ?
O22 W10 O37 86.0(7) . . ?
O55 W10 O37 88.0(7) . . ?
O4 W10 O30 169.4(7) . . ?
O59 W10 O30 83.6(6) . . ?
O22 W10 O30 72.6(6) . . ?
O55 W10 O30 84.4(6) . . ?
O37 W10 O30 73.1(6) . . ?
W2 O10 W1 150.8(9) . . ?
O6 W11 O55 103.5(8) . . ?
O6 W11 O20 103.3(8) . . ?
O55 W11 O20 86.6(7) . . ?
O6 W11 O71 101.1(8) . . ?
O55 W11 O71 87.5(7) . . ?
O20 W11 O71 155.6(7) . . ?
O6 W11 O50 99.7(8) . . ?
O55 W11 O50 156.8(7) . . ?
O20 W11 O50 88.9(7) . . ?
O71 W11 O50 87.3(7) . . ?
O6 W11 O48 169.8(7) . . ?
O55 W11 O48 83.8(6) . . ?
O20 W11 O48 84.0(6) . . ?
O71 W11 O48 71.8(6) . . ?
O50 W11 O48 73.1(6) . . ?
C21 C11 C66 119(2) . . ?
O28 W12 O13 100.7(7) . . ?
O28 W12 O50 100.9(8) . . ?
O13 W12 O50 91.3(7) . . ?
O28 W12 O38 102.5(7) . . ?
O13 W12 O38 85.4(7) . . ?
O50 W12 O38 156.6(7) . . ?
O28 W12 O42 101.2(8) . . ?
O13 W12 O42 157.8(7) . . ?
O50 W12 O42 88.2(7) . . ?
O38 W12 O42 86.2(7) . . ?
O28 W12 O48 171.9(7) . . ?
O13 W12 O48 85.7(6) . . ?
O50 W12 O48 73.8(6) . . ?
O38 W12 O48 82.8(6) . . ?
O42 W12 O48 72.8(6) . . ?
N1 C12 C66 126(2) . . ?
W3 O12 W7 125.2(9) . . ?
W12 O13 W5 151.5(9) . . ?
N2 C14 C16 120(2) . . ?
C23 C15 C34 120(3) . . ?
C17 C16 C14 121(3) . . ?
W5 O17 W2 127.7(8) . . ?
C16 C17 C8 120(3) . . ?
W5 O18 W6 147.8(8) . . ?
W1 O19 W6 124.0(7) . . ?
N6 C19 C23 122(3) . . ?
C21 C20 N1 125(3) . . ?
W9 O20 W11 152.2(9) . . ?
C20 C21 C11 117(3) . . ?
W10 O22 W3 126.8(8) . . ?
C15 C23 C19 116(3) . . ?
C15 C23 N3 126(3) . . ?
C19 C23 N3 117(2) . . ?
C51 C25 O21 117(2) . . ?
C51 C25 N5 119(2) . . ?
O21 C25 N5 124(2) . . ?
P1 O30 W10 125.6(8) . . ?
P1 O30 W7 126.0(8) . . ?
W10 O30 W7 89.7(5) . . ?
P1 O30 W3 125.3(8) . . ?
W10 O30 W3 89.7(5) . . ?
W7 O30 W3 88.9(5) . . ?
W7 O32 W4 150.8(9) . . ?
W8 O33 W6 124.1(8) . . ?
C9 C34 C15 121(3) . . ?
P1 O36 W5 126.8(8) . . ?
P1 O36 W2 126.7(8) . . ?
W5 O36 W2 88.6(5) . . ?
P1 O36 W9 125.7(8) . . ?
W5 O36 W9 88.2(5) . . ?
W2 O36 W9 88.3(5) . . ?
W10 O37 W7 124.6(8) . . ?
W6 O38 W12 151.1(10) . . ?
C8 C41 N2 124.1(19) . . ?
W4 O42 W12 123.7(9) . . ?
W1 O46 W8 126.0(8) . . ?
P1 O48 W12 125.2(8) . . ?
P1 O48 W4 126.1(8) . . ?
W12 O48 W4 89.7(5) . . ?
P1 O48 W11 125.7(8) . . ?
W12 O48 W11 88.9(5) . . ?
W4 O48 W11 89.7(5) . . ?
W5 O49 W9 126.6(8) . . ?
W12 O50 W11 124.1(9) . . ?
W11 O55 W10 148.9(9) . . ?
W8 O56 W4 153.3(10) . . ?
W7 O58 W8 151.9(9) . . ?
W10 O59 W9 153.2(9) . . ?
N5 C66 C12 123(2) . . ?
N5 C66 C11 121(2) . . ?
C12 C66 C11 116(2) . . ?
P1 O69 W6 126.7(8) . . ?
P1 O69 W1 125.7(8) . . ?
W6 O69 W1 89.5(5) . . ?
P1 O69 W8 126.1(8) . . ?
W6 O69 W8 88.8(5) . . ?
W1 O69 W8 87.8(5) . . ?
W11 O71 W4 126.6(8) . . ?
C70 C80 N4 123(2) . . ?
C70 C80 O75 121(2) . . ?
N4 C80 O75 116(2) . . ?
C27 C84 O1 126(3) . . ?
C27 C84 N3 116(3) . . ?
O1 C84 N3 118(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         5.108
_refine_diff_density_min         -4.613
_refine_diff_density_rms         0.631



