# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_140123a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Mo8 N24 O37'
_chemical_formula_weight         2234.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   29.9231(13)
_cell_length_b                   13.3754(7)
_cell_length_c                   19.4200(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.047(4)
_cell_angle_gamma                90.00
_cell_volume                     6983.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    64
_cell_measurement_theta_min      9.0240
_cell_measurement_theta_max      62.7990

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4392
_exptl_absorpt_coefficient_mu    12.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23513
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         73.98
_reflns_number_total             6720
_reflns_number_gt                4991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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)+(0.0394P)²+59.2945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6720
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.737553(18) 0.28111(4) 0.57625(3) 0.02771(14) Uani 1 1 d . . .
Mo2 Mo 0.865738(19) 0.29269(5) 0.63365(3) 0.03252(15) Uani 1 1 d . . .
Mo3 Mo 0.80258(2) 0.49874(5) 0.60623(3) 0.03312(15) Uani 1 1 d . . .
Mo4 Mo 0.68848(2) 0.42260(5) 0.42204(3) 0.03307(15) Uani 1 1 d . . .
N1 N 0.7452(2) 0.5415(5) 0.6459(3) 0.0350(14) Uani 1 1 d . . .
N2 N 0.7564(2) 0.5621(5) 0.7196(3) 0.0348(14) Uani 1 1 d . . .
H2 H 0.7862 0.5622 0.7559 0.042 Uiso 1 1 calc R . .
N3 N 0.6036(2) 0.6168(5) 0.6852(3) 0.0378(14) Uani 1 1 d . . .
H3 H 0.6200 0.6195 0.7342 0.045 Uiso 1 1 calc R . .
N4 N 0.5538(2) 0.6323(5) 0.6448(3) 0.0403(15) Uani 1 1 d . . .
N5 N 0.5883(2) 0.5964(5) 0.5646(3) 0.0360(14) Uani 1 1 d . . .
N6 N 0.4109(2) 0.6456(6) 0.4593(4) 0.0512(18) Uani 1 1 d . . .
H6 H 0.3851 0.6515 0.4676 0.061 Uiso 1 1 calc R . .
N7 N 0.3624(2) 0.9115(5) 0.4371(4) 0.0489(17) Uani 1 1 d . . .
H7 H 0.3409 0.9173 0.4551 0.059 Uiso 1 1 calc R . .
N8 N 0.3504(2) 0.9099(6) 0.3618(4) 0.0492(17) Uani 1 1 d . . .
N9 N 0.5024(3) 0.8760(7) 0.3987(4) 0.067(2) Uani 1 1 d . . .
H9 H 0.4841 0.8822 0.3502 0.080 Uiso 1 1 calc R . .
N10 N 0.5521(3) 0.8613(7) 0.4313(4) 0.064(2) Uani 1 1 d . . .
N11 N 0.5231(2) 0.8688(5) 0.5195(4) 0.0438(16) Uani 1 1 d . . .
N12 N 0.6715(2) 0.8421(5) 0.6942(4) 0.0439(16) Uani 1 1 d . . .
H12 H 0.6771 0.8452 0.7415 0.053 Uiso 1 1 calc R . .
O1 O 0.79660(16) 0.3404(4) 0.6499(2) 0.0329(11) Uani 1 1 d . . .
O2 O 0.79982(16) 0.2336(4) 0.5337(2) 0.0299(10) Uani 1 1 d . . .
O3 O 0.74073(16) 0.4250(4) 0.5263(2) 0.0317(10) Uani 1 1 d . . .
O4 O 0.74668(17) 0.1536(4) 0.5991(3) 0.0343(11) Uani 1 1 d . . .
O5 O 0.69356(17) 0.3149(4) 0.6046(3) 0.0388(12) Uani 1 1 d . . .
O6 O 0.84508(17) 0.4199(4) 0.5793(3) 0.0348(11) Uani 1 1 d . . .
O7 O 0.90222(19) 0.3342(5) 0.7239(3) 0.0485(14) Uani 1 1 d . . .
O8 O 0.84983(17) 0.1621(4) 0.6640(2) 0.0347(11) Uani 1 1 d . . .
O9 O 0.90577(19) 0.2556(4) 0.5977(3) 0.0446(13) Uani 1 1 d . . .
O10 O 0.84134(19) 0.5271(5) 0.6992(3) 0.0501(15) Uani 1 1 d . . .
O11 O 0.7962(2) 0.6054(5) 0.5566(3) 0.0534(15) Uani 1 1 d . . .
O12 O 0.6992(2) 0.5238(5) 0.3784(3) 0.0536(15) Uani 1 1 d . . .
O13 O 0.64070(19) 0.4572(4) 0.4424(3) 0.0469(14) Uani 1 1 d . . .
O14 O 0.6718(4) 0.7073(7) 0.2899(6) 0.126(4) Uani 1 1 d . . .
H14C H 0.6800 0.6535 0.3158 0.152 Uiso 1 1 d R . .
H14D H 0.6451 0.7289 0.2899 0.152 Uiso 1 1 d R . .
O15 O 0.5000 0.6137(14) 0.7500 0.149(6) Uani 1 2 d S . .
H15 H 0.4769 0.5762 0.7194 0.179 Uiso 1 1 d R . .
O18 O 0.9566(5) 0.5417(13) 0.7478(8) 0.202(7) Uani 1 1 d . . .
O17 O 0.5590(5) 0.5760(13) 0.3271(9) 0.217(7) Uani 1 1 d . . .
O16 O 0.9961(7) 0.4072(15) 0.8330(10) 0.293(11) Uani 1 1 d . . .
H16C H 0.9715 0.3688 0.8087 0.351 Uiso 1 1 d R . .
H16D H 0.9897 0.4636 0.8106 0.351 Uiso 1 1 d R . .
O19 O 0.9297(7) 0.7122(15) 0.7118(10) 0.246(9) Uani 1 1 d . . .
C1 C 0.7163(3) 0.5823(6) 0.7303(4) 0.0376(17) Uani 1 1 d . . .
H1 H 0.7157 0.5974 0.7765 0.045 Uiso 1 1 calc R . .
C2 C 0.6757(3) 0.5765(6) 0.6586(4) 0.0338(16) Uani 1 1 d . . .
C3 C 0.6958(3) 0.5514(6) 0.6087(4) 0.0351(16) Uani 1 1 d . . .
H3A H 0.6773 0.5426 0.5562 0.042 Uiso 1 1 calc R . .
C4 C 0.6233(2) 0.5964(6) 0.6361(4) 0.0333(16) Uani 1 1 d . . .
C5 C 0.5466(3) 0.6190(6) 0.5734(4) 0.0369(17) Uani 1 1 d . . .
C6 C 0.4552(3) 0.6372(6) 0.5188(5) 0.0451(19) Uani 1 1 d . . .
H6A H 0.4577 0.6383 0.5682 0.054 Uiso 1 1 calc R . .
C7 C 0.4976(3) 0.6268(6) 0.5081(4) 0.0378(17) Uani 1 1 d . . .
C8 C 0.4923(3) 0.6257(7) 0.4333(5) 0.052(2) Uani 1 1 d . . .
H8A H 0.5202 0.6197 0.4240 0.063 Uiso 1 1 calc R . .
C9 C 0.4454(3) 0.6336(7) 0.3728(5) 0.053(2) Uani 1 1 d . . .
H9A H 0.4415 0.6310 0.3226 0.063 Uiso 1 1 calc R . .
C10 C 0.4049(3) 0.6453(7) 0.3869(5) 0.051(2) Uani 1 1 d . . .
H10A H 0.3734 0.6530 0.3465 0.062 Uiso 1 1 calc R . .
C11 C 0.3934(3) 0.8984(7) 0.3595(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.3969 0.8943 0.3142 0.058 Uiso 1 1 calc R . .
C12 C 0.4331(3) 0.8932(7) 0.4320(5) 0.047(2) Uani 1 1 d . . .
C13 C 0.4113(3) 0.9030(6) 0.4810(5) 0.048(2) Uani 1 1 d . . .
H13 H 0.4275 0.9036 0.5343 0.058 Uiso 1 1 calc R . .
C14 C 0.4856(3) 0.8799(7) 0.4514(5) 0.047(2) Uani 1 1 d . . .
C15 C 0.5628(3) 0.8563(7) 0.5046(5) 0.047(2) Uani 1 1 d . . .
C16 C 0.6246(3) 0.8497(6) 0.6406(4) 0.0419(18) Uani 1 1 d . . .
H16 H 0.5990 0.8581 0.6549 0.050 Uiso 1 1 calc R . .
C17 C 0.6141(3) 0.8453(6) 0.5645(4) 0.0411(18) Uani 1 1 d . . .
C18 C 0.6531(3) 0.8317(7) 0.5459(5) 0.048(2) Uani 1 1 d . . .
H18 H 0.6470 0.8268 0.4947 0.058 Uiso 1 1 calc R . .
C19 C 0.7012(3) 0.8253(7) 0.6027(5) 0.053(2) Uani 1 1 d . . .
H19 H 0.7277 0.8179 0.5902 0.064 Uiso 1 1 calc R . .
C20 C 0.7093(3) 0.8301(7) 0.6780(5) 0.048(2) Uani 1 1 d . . .
H20 H 0.7415 0.8249 0.7172 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.697(5) . ?
Mo1 O4 1.753(5) . ?
Mo1 O1 1.891(4) . ?
Mo1 O2 1.937(4) 7_656 ?
Mo1 O3 2.177(5) . ?
Mo1 O2 2.431(4) . ?
Mo2 O7 1.701(5) . ?
Mo2 O9 1.704(5) . ?
Mo2 O6 1.954(5) . ?
Mo2 O8 1.967(5) . ?
Mo2 O2 2.218(4) . ?
Mo2 O1 2.315(4) . ?
Mo3 O11 1.684(6) . ?
Mo3 O10 1.705(5) . ?
Mo3 O6 1.894(5) . ?
Mo3 O3 2.070(4) . ?
Mo3 N1 2.243(6) . ?
Mo3 O1 2.317(5) . ?
Mo4 O12 1.700(6) . ?
Mo4 O13 1.707(5) . ?
Mo4 O8 1.925(5) 7_656 ?
Mo4 O3 1.940(4) . ?
Mo4 O2 2.227(5) 7_656 ?
Mo4 O4 2.382(5) 7_656 ?
N1 C3 1.337(9) . ?
N1 N2 1.347(7) . ?
N2 C1 1.330(9) . ?
N3 C4 1.351(8) . ?
N3 N4 1.362(8) . ?
N4 C5 1.318(9) . ?
N5 C4 1.322(9) . ?
N5 C5 1.366(9) . ?
N6 C6 1.327(10) . ?
N6 C10 1.337(11) . ?
N7 C13 1.336(10) . ?
N7 N8 1.343(9) . ?
N8 C11 1.318(10) . ?
N9 C14 1.325(11) . ?
N9 N10 1.351(10) . ?
N10 C15 1.316(10) . ?
N11 C14 1.315(10) . ?
N11 C15 1.351(10) . ?
N12 C20 1.312(10) . ?
N12 C16 1.333(9) . ?
O2 Mo1 1.937(4) 7_656 ?
O2 Mo4 2.227(5) 7_656 ?
O4 Mo4 2.382(5) 7_656 ?
O8 Mo4 1.925(5) 7_656 ?
C1 C2 1.392(9) . ?
C2 C3 1.388(9) . ?
C2 C4 1.454(9) . ?
C5 C7 1.462(10) . ?
C6 C7 1.379(10) . ?
C7 C8 1.391(11) . ?
C8 C9 1.384(11) . ?
C9 C10 1.362(12) . ?
C11 C12 1.389(11) . ?
C12 C13 1.376(12) . ?
C12 C14 1.456(11) . ?
C15 C17 1.471(10) . ?
C16 C17 1.369(10) . ?
C17 C18 1.379(11) . ?
C18 C19 1.379(11) . ?
C19 C20 1.375(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O4 103.5(2) . . ?
O5 Mo1 O1 104.1(2) . . ?
O4 Mo1 O1 103.1(2) . . ?
O5 Mo1 O2 103.3(2) . 7_656 ?
O4 Mo1 O2 97.5(2) . 7_656 ?
O1 Mo1 O2 140.5(2) . 7_656 ?
O5 Mo1 O3 95.8(2) . . ?
O4 Mo1 O3 160.18(19) . . ?
O1 Mo1 O3 75.93(19) . . ?
O2 Mo1 O3 73.46(18) 7_656 . ?
O5 Mo1 O2 179.2(2) . . ?
O4 Mo1 O2 76.94(19) . . ?
O1 Mo1 O2 76.44(17) . . ?
O2 Mo1 O2 75.91(18) 7_656 . ?
O3 Mo1 O2 83.67(16) . . ?
O7 Mo2 O9 105.6(3) . . ?
O7 Mo2 O6 100.4(3) . . ?
O9 Mo2 O6 98.3(2) . . ?
O7 Mo2 O8 96.4(2) . . ?
O9 Mo2 O8 99.8(2) . . ?
O6 Mo2 O8 150.93(19) . . ?
O7 Mo2 O2 160.0(2) . . ?
O9 Mo2 O2 93.0(2) . . ?
O6 Mo2 O2 83.62(19) . . ?
O8 Mo2 O2 72.93(18) . . ?
O7 Mo2 O1 88.7(2) . . ?
O9 Mo2 O1 165.3(2) . . ?
O6 Mo2 O1 75.16(18) . . ?
O8 Mo2 O1 81.71(19) . . ?
O2 Mo2 O1 73.33(16) . . ?
O11 Mo3 O10 105.7(3) . . ?
O11 Mo3 O6 103.6(2) . . ?
O10 Mo3 O6 100.9(2) . . ?
O11 Mo3 O3 97.7(2) . . ?
O10 Mo3 O3 150.3(2) . . ?
O6 Mo3 O3 90.88(19) . . ?
O11 Mo3 N1 93.9(3) . . ?
O10 Mo3 N1 81.2(2) . . ?
O6 Mo3 N1 160.9(2) . . ?
O3 Mo3 N1 79.18(19) . . ?
O11 Mo3 O1 167.3(2) . . ?
O10 Mo3 O1 86.7(2) . . ?
O6 Mo3 O1 76.19(19) . . ?
O3 Mo3 O1 69.63(17) . . ?
N1 Mo3 O1 85.0(2) . . ?
O12 Mo4 O13 105.1(3) . . ?
O12 Mo4 O8 102.0(2) . 7_656 ?
O13 Mo4 O8 96.9(2) . 7_656 ?
O12 Mo4 O3 105.3(2) . . ?
O13 Mo4 O3 97.3(2) . . ?
O8 Mo4 O3 144.6(2) 7_656 . ?
O12 Mo4 O2 155.1(2) . 7_656 ?
O13 Mo4 O2 99.8(2) . 7_656 ?
O8 Mo4 O2 73.48(18) 7_656 7_656 ?
O3 Mo4 O2 72.24(18) . 7_656 ?
O12 Mo4 O4 84.8(2) . 7_656 ?
O13 Mo4 O4 170.1(2) . 7_656 ?
O8 Mo4 O4 79.53(18) 7_656 7_656 ?
O3 Mo4 O4 80.95(17) . 7_656 ?
O2 Mo4 O4 70.31(17) 7_656 7_656 ?
C3 N1 N2 104.7(5) . . ?
C3 N1 Mo3 132.1(5) . . ?
N2 N1 Mo3 123.2(4) . . ?
C1 N2 N1 112.8(6) . . ?
C4 N3 N4 109.3(6) . . ?
C5 N4 N3 102.5(6) . . ?
C4 N5 C5 102.3(6) . . ?
C6 N6 C10 122.4(7) . . ?
C13 N7 N8 112.9(7) . . ?
C11 N8 N7 103.8(6) . . ?
C14 N9 N10 110.9(7) . . ?
C15 N10 N9 102.1(7) . . ?
C14 N11 C15 103.9(7) . . ?
C20 N12 C16 123.0(7) . . ?
Mo1 O1 Mo2 112.1(2) . . ?
Mo1 O1 Mo3 107.7(2) . . ?
Mo2 O1 Mo3 89.15(16) . . ?
Mo1 O2 Mo2 149.5(2) 7_656 . ?
Mo1 O2 Mo4 104.3(2) 7_656 7_656 ?
Mo2 O2 Mo4 93.89(16) . 7_656 ?
Mo1 O2 Mo1 104.09(18) 7_656 . ?
Mo2 O2 Mo1 97.41(16) . . ?
Mo4 O2 Mo1 97.36(17) 7_656 . ?
Mo4 O3 Mo3 146.7(3) . . ?
Mo4 O3 Mo1 106.1(2) . . ?
Mo3 O3 Mo1 106.64(19) . . ?
Mo1 O4 Mo4 114.9(2) . 7_656 ?
Mo3 O6 Mo2 115.3(2) . . ?
Mo4 O8 Mo2 113.1(2) 7_656 . ?
N2 C1 C2 106.6(6) . . ?
C3 C2 C1 104.7(6) . . ?
C3 C2 C4 125.1(6) . . ?
C1 C2 C4 130.1(6) . . ?
N1 C3 C2 111.3(6) . . ?
N5 C4 N3 110.6(6) . . ?
N5 C4 C2 124.6(6) . . ?
N3 C4 C2 124.8(6) . . ?
N4 C5 N5 115.3(6) . . ?
N4 C5 C7 122.7(6) . . ?
N5 C5 C7 122.0(6) . . ?
N6 C6 C7 120.7(8) . . ?
C6 C7 C8 117.9(7) . . ?
C6 C7 C5 121.0(7) . . ?
C8 C7 C5 121.0(7) . . ?
C9 C8 C7 119.5(8) . . ?
C10 C9 C8 119.9(8) . . ?
N6 C10 C9 119.4(8) . . ?
N8 C11 C12 112.6(8) . . ?
C13 C12 C11 104.1(7) . . ?
C13 C12 C14 128.1(8) . . ?
C11 C12 C14 127.9(8) . . ?
N7 C13 C12 106.5(7) . . ?
N11 C14 N9 109.1(7) . . ?
N11 C14 C12 128.4(8) . . ?
N9 C14 C12 122.5(7) . . ?
N10 C15 N11 114.0(7) . . ?
N10 C15 C17 122.2(8) . . ?
N11 C15 C17 123.6(7) . . ?
N12 C16 C17 120.3(7) . . ?
C16 C17 C18 117.9(7) . . ?
C16 C17 C15 121.0(7) . . ?
C18 C17 C15 121.0(7) . . ?
C19 C18 C17 120.3(8) . . ?
C20 C19 C18 118.9(8) . . ?
N12 C20 C19 119.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        73.98
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.133
_database_code_depnum_ccdc_archive 'CCDC 997898'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_140108c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 Co2 Mo6 N28 O28 P2'
_chemical_formula_weight         2066.38

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   9.3047(9)
_cell_length_b                   9.5898(9)
_cell_length_c                   32.815(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.167(9)
_cell_angle_gamma                90.00
_cell_volume                     2916.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1344
_cell_measurement_theta_min      3.0460
_cell_measurement_theta_max      27.0910

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11829
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5135
_reflns_number_gt                3449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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)+(0.0389P)²+9.8112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5135
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Co1 Co 0.47557(14) 0.73392(15) 0.51227(4) 0.0214(4) Uani 1 1 d . . .
Mo1 Mo 0.66739(8) 0.41405(9) 0.68649(3) 0.0152(2) Uani 1 1 d . . .
Mo2 Mo 0.58875(9) 0.08100(9) 0.70297(3) 0.0199(2) Uani 1 1 d . . .
Mo3 Mo 0.5000 0.62147(13) 0.7500 0.0189(3) Uani 1 2 d S . .
Mo4 Mo 1.0000 0.39431(12) 0.7500 0.0133(3) Uani 1 2 d S . .
N1 N 0.3400(9) 0.5835(10) 0.4968(3) 0.032(2) Uani 1 1 d . . .
N2 N 0.2903(9) 0.5232(10) 0.4609(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.1774(9) 0.4271(9) 0.5132(3) 0.025(2) Uani 1 1 d . . .
N4 N 0.2768(10) 0.5493(10) 0.6031(3) 0.033(2) Uani 1 1 d . . .
N5 N 0.3549(9) 0.6425(10) 0.6276(3) 0.032(2) Uani 1 1 d . . .
H5 H 0.3526 0.6475 0.6537 0.038 Uiso 1 1 calc R . .
N6 N 0.4103(8) 0.6936(9) 0.5668(3) 0.027(2) Uani 1 1 d . . .
N7 N -0.0540(10) 0.1966(10) 0.3837(3) 0.040(3) Uani 1 1 d . . .
H7 H -0.1063 0.1499 0.3656 0.047 Uiso 1 1 calc R . .
N8 N 0.6176(9) 0.8775(9) 0.5280(3) 0.027(2) Uani 1 1 d . . .
N9 N 0.6708(9) 0.9398(10) 0.5637(3) 0.030(2) Uani 1 1 d . . .
N10 N 0.7714(9) 1.0408(9) 0.5097(3) 0.028(2) Uani 1 1 d . . .
N11 N 0.6801(9) 0.9112(10) 0.4216(3) 0.034(2) Uani 1 1 d . . .
N12 N 0.6032(9) 0.8166(10) 0.3973(3) 0.031(2) Uani 1 1 d . . .
H12 H 0.6092 0.8079 0.3714 0.037 Uiso 1 1 calc R . .
N13 N 0.5367(9) 0.7767(9) 0.4575(3) 0.026(2) Uani 1 1 d . . .
N14 N 1.0320(9) 1.2616(10) 0.6358(3) 0.032(2) Uani 1 1 d . . .
H14 H 1.0888 1.3062 0.6534 0.039 Uiso 1 1 calc R . .
O1 O 0.4375(6) 0.4342(7) 0.7050(2) 0.0190(16) Uani 1 1 d . . .
O2 O 0.3607(7) 0.1889(7) 0.6883(2) 0.0205(16) Uani 1 1 d . . .
O3 O 0.3451(7) 0.2785(7) 0.7591(2) 0.0205(16) Uani 1 1 d . . .
O4 O 0.1751(6) 0.3704(7) 0.7024(2) 0.0245(17) Uani 1 1 d . . .
O5 O 0.6219(7) 0.2333(7) 0.6665(2) 0.0231(17) Uani 1 1 d . . .
O6 O 0.6674(7) 0.5636(7) 0.7265(2) 0.0213(16) Uani 1 1 d . . .
O7 O 0.8539(7) 0.4071(8) 0.6903(2) 0.0306(19) Uani 1 1 d . . .
O8 O 0.6225(7) 0.5011(8) 0.6420(2) 0.0276(18) Uani 1 1 d . . .
O9 O 0.5000 0.0281(10) 0.7500 0.028(3) Uani 1 2 d S . .
O10 O 0.7607(7) 0.0227(7) 0.7151(2) 0.0295(18) Uani 1 1 d . . .
O11 O 0.5245(7) -0.0362(7) 0.6669(2) 0.0284(18) Uani 1 1 d . . .
O12 O 0.4193(8) 0.7278(7) 0.7136(2) 0.0294(18) Uani 1 1 d . . .
O13 O 1.0000 0.1554(11) 0.7500 0.037(3) Uani 1 2 d S . .
H13A H 0.9171 0.1269 0.7505 0.056 Uiso 1 1 calc R . .
O14 O 0.2018(8) 0.9293(9) 0.6817(3) 0.046(2) Uani 1 1 d . . .
H14D H 0.2443 1.0078 0.6831 0.055 Uiso 1 1 d R . .
H14E H 0.2616 0.8673 0.6908 0.055 Uiso 1 1 d R . .
O15 O 0.8672(18) 0.7694(18) 0.7096(6) 0.061(6) Uani 0.50 1 d P A 1
H15A H 0.8043 0.7091 0.7147 0.073 Uiso 0.50 1 d PR A 1
H15B H 0.8305 0.8501 0.7114 0.073 Uiso 0.50 1 d PR A 1
O15' O 1.0359(2) 0.6242(2) 0.76156(7) 0.069(6) Uani 0.50 1 d P . 2
H15C H 0.9816 0.6708 0.7449 0.083 Uiso 0.50 1 d PR . 2
H15D H 1.1302 0.6594 0.7562 0.083 Uiso 0.50 1 d PR . 2
P1 P 0.3271(2) 0.3184(2) 0.71336(7) 0.0171(6) Uani 1 1 d R . .
C1 C 0.1931(2) 0.4331(2) 0.47218(7) 0.026(3) Uani 1 1 d R . .
C2 C 0.2726(2) 0.5264(2) 0.52661(7) 0.022(2) Uani 1 1 d R . .
C3 C 0.3139(2) 0.5826(2) 0.56682(7) 0.026(3) Uani 1 1 d R . .
C4 C 0.4335(2) 0.7230(2) 0.60647(7) 0.031(3) Uani 1 1 d R . .
H4 H 0.4966 0.7911 0.6175 0.037 Uiso 1 1 calc R . .
C5 C -0.0649(12) 0.1693(12) 0.4227(4) 0.038(3) Uani 1 1 d . . .
H5A H -0.1272 0.0994 0.4299 0.046 Uiso 1 1 calc R . .
C6 C 0.0154(11) 0.2437(12) 0.4534(4) 0.031(3) Uani 1 1 d . . .
H6 H 0.0082 0.2240 0.4808 0.037 Uiso 1 1 calc R . .
C7 C 0.1061(11) 0.3477(11) 0.4417(3) 0.027(3) Uani 1 1 d . . .
C8 C 0.1170(12) 0.3700(13) 0.4003(4) 0.043(3) Uani 1 1 d . . .
H8 H 0.1805 0.4374 0.3923 0.051 Uiso 1 1 calc R . .
C9 C 0.0361(13) 0.2948(14) 0.3711(4) 0.047(4) Uani 1 1 d . . .
H9 H 0.0430 0.3109 0.3434 0.056 Uiso 1 1 calc R . .
C10 C 0.7620(11) 1.0367(11) 0.5513(3) 0.024(3) Uani 1 1 d . . .
C11 C 0.6778(12) 0.9395(12) 0.4976(3) 0.029(3) Uani 1 1 d . . .
C12 C 0.6372(11) 0.8822(11) 0.4573(3) 0.024(3) Uani 1 1 d . . .
C13 C 0.5190(11) 0.7405(12) 0.4184(3) 0.032(3) Uani 1 1 d . . .
H13 H 0.4565 0.6716 0.4076 0.038 Uiso 1 1 calc R . .
C14 C 0.9511(11) 1.1584(11) 0.6485(3) 0.026(3) Uani 1 1 d . . .
H14A H 0.9564 1.1365 0.6762 0.031 Uiso 1 1 calc R . .
C15 C 0.8613(11) 1.0847(12) 0.6217(3) 0.029(3) Uani 1 1 d . . .
H15 H 0.8058 1.0125 0.6309 0.035 Uiso 1 1 calc R . .
C16 C 0.8536(10) 1.1190(12) 0.5804(3) 0.025(3) Uani 1 1 d . . .
C17 C 0.9390(13) 1.2262(12) 0.5686(4) 0.039(3) Uani 1 1 d . . .
H17 H 0.9365 1.2506 0.5411 0.046 Uiso 1 1 calc R . .
C18 C 1.0265(12) 1.2966(13) 0.5967(4) 0.038(3) Uani 1 1 d . . .
H18 H 1.0830 1.3696 0.5885 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N8 1.946(9) . ?
Co1 N1 1.953(9) . ?
Co1 N13 1.977(8) . ?
Co1 N6 1.980(9) . ?
Mo1 O8 1.702(7) . ?
Mo1 O7 1.730(7) . ?
Mo1 O5 1.888(7) . ?
Mo1 O6 1.944(7) . ?
Mo1 O3 2.220(6) 2_656 ?
Mo1 O1 2.284(6) . ?
Mo2 O11 1.701(7) . ?
Mo2 O10 1.708(7) . ?
Mo2 O9 1.884(3) . ?
Mo2 O5 1.930(7) . ?
Mo2 O3 2.319(7) 2_656 ?
Mo2 O2 2.371(7) . ?
Mo3 O12 1.693(7) 2_656 ?
Mo3 O12 1.693(7) . ?
Mo3 O6 1.883(6) 2_656 ?
Mo3 O6 1.883(6) . ?
Mo3 O1 2.364(6) . ?
Mo3 O1 2.364(6) 2_656 ?
Mo4 O15' 2.256(3) . ?
Mo4 O15' 2.256(3) 2_756 ?
Mo4 O7 2.286(8) 2_756 ?
Mo4 O7 2.286(8) . ?
Mo4 O13 2.291(11) . ?
Mo4 O4 2.368(6) 2_656 ?
Mo4 O4 2.368(6) 1_655 ?
N1 C2 1.328(9) . ?
N1 N2 1.355(12) . ?
N2 C1 1.327(9) . ?
N3 C2 1.347(8) . ?
N3 C1 1.369(9) . ?
N4 C3 1.310(9) . ?
N4 N5 1.367(12) . ?
N5 C4 1.305(9) . ?
N5 H5 0.8600 . ?
N6 C4 1.329(9) . ?
N6 C3 1.392(9) . ?
N7 C5 1.319(15) . ?
N7 C9 1.350(15) . ?
N7 H7 0.8600 . ?
N8 C11 1.329(13) . ?
N8 N9 1.365(12) . ?
N9 C10 1.346(13) . ?
N10 C11 1.341(13) . ?
N10 C10 1.376(13) . ?
N11 C12 1.302(13) . ?
N11 N12 1.367(12) . ?
N12 C13 1.313(13) . ?
N12 H12 0.8600 . ?
N13 C13 1.324(13) . ?
N13 C12 1.379(13) . ?
N14 C18 1.325(14) . ?
N14 C14 1.332(13) . ?
N14 H14 0.8600 . ?
O1 P1 1.554(6) . ?
O2 P1 1.536(7) . ?
O3 P1 1.543(7) . ?
O3 Mo1 2.220(6) 2_656 ?
O3 Mo2 2.319(7) 2_656 ?
O4 P1 1.513(6) . ?
O4 Mo4 2.368(6) 1_455 ?
O9 Mo2 1.884(3) 2_656 ?
O13 H13A 0.8200 . ?
O14 H14D 0.8500 . ?
O14 H14E 0.8500 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8501 . ?
O15' O15' 0.965(5) 2_756 ?
O15' H15C 0.8399 . ?
O15' H15D 0.9708 . ?
C1 C7 1.477(12) . ?
C2 C3 1.4448 . ?
C4 H4 0.9300 . ?
C5 C6 1.394(16) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(16) . ?
C8 C9 1.370(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C16 1.455(14) . ?
C11 C12 1.449(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(14) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(15) . ?
C17 C18 1.353(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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
N8 Co1 N1 177.4(4) . . ?
N8 Co1 N13 81.4(4) . . ?
N1 Co1 N13 98.5(4) . . ?
N8 Co1 N6 98.9(4) . . ?
N1 Co1 N6 81.2(4) . . ?
N13 Co1 N6 178.7(4) . . ?
O8 Mo1 O7 104.3(3) . . ?
O8 Mo1 O5 97.0(3) . . ?
O7 Mo1 O5 100.5(3) . . ?
O8 Mo1 O6 101.7(3) . . ?
O7 Mo1 O6 92.3(3) . . ?
O5 Mo1 O6 153.9(3) . . ?
O8 Mo1 O3 162.0(3) . 2_656 ?
O7 Mo1 O3 92.6(3) . 2_656 ?
O5 Mo1 O3 73.5(3) . 2_656 ?
O6 Mo1 O3 83.4(3) . 2_656 ?
O8 Mo1 O1 91.4(3) . . ?
O7 Mo1 O1 160.3(3) . . ?
O5 Mo1 O1 89.1(2) . . ?
O6 Mo1 O1 72.6(2) . . ?
O3 Mo1 O1 73.6(2) 2_656 . ?
O11 Mo2 O10 102.1(3) . . ?
O11 Mo2 O9 103.8(3) . . ?
O10 Mo2 O9 101.0(3) . . ?
O11 Mo2 O5 97.8(3) . . ?
O10 Mo2 O5 101.2(3) . . ?
O9 Mo2 O5 144.8(3) . . ?
O11 Mo2 O3 166.6(3) . 2_656 ?
O10 Mo2 O3 86.8(3) . 2_656 ?
O9 Mo2 O3 84.0(3) . 2_656 ?
O5 Mo2 O3 70.4(3) . 2_656 ?
O11 Mo2 O2 84.0(3) . . ?
O10 Mo2 O2 173.1(3) . . ?
O9 Mo2 O2 80.4(2) . . ?
O5 Mo2 O2 74.6(2) . . ?
O3 Mo2 O2 86.7(2) 2_656 . ?
O12 Mo3 O12 105.9(5) 2_656 . ?
O12 Mo3 O6 102.7(3) 2_656 2_656 ?
O12 Mo3 O6 97.8(3) . 2_656 ?
O12 Mo3 O6 97.8(3) 2_656 . ?
O12 Mo3 O6 102.7(3) . . ?
O6 Mo3 O6 145.7(4) 2_656 . ?
O12 Mo3 O1 165.1(3) 2_656 . ?
O12 Mo3 O1 87.1(3) . . ?
O6 Mo3 O1 82.3(3) 2_656 . ?
O6 Mo3 O1 71.7(2) . . ?
O12 Mo3 O1 87.1(3) 2_656 2_656 ?
O12 Mo3 O1 165.1(3) . 2_656 ?
O6 Mo3 O1 71.7(2) 2_656 2_656 ?
O6 Mo3 O1 82.3(3) . 2_656 ?
O1 Mo3 O1 81.1(3) . 2_656 ?
O15' Mo4 O15' 24.69(12) . 2_756 ?
O15' Mo4 O7 74.7(2) . 2_756 ?
O15' Mo4 O7 99.2(2) 2_756 2_756 ?
O15' Mo4 O7 99.2(2) . . ?
O15' Mo4 O7 74.7(2) 2_756 . ?
O7 Mo4 O7 173.8(4) 2_756 . ?
O15' Mo4 O13 167.65(6) . . ?
O15' Mo4 O13 167.65(6) 2_756 . ?
O7 Mo4 O13 93.09(19) 2_756 . ?
O7 Mo4 O13 93.09(19) . . ?
O15' Mo4 O4 94.81(18) . 2_656 ?
O15' Mo4 O4 96.03(18) 2_756 2_656 ?
O7 Mo4 O4 80.3(2) 2_756 2_656 ?
O7 Mo4 O4 100.3(2) . 2_656 ?
O13 Mo4 O4 84.45(18) . 2_656 ?
O15' Mo4 O4 96.03(19) . 1_655 ?
O15' Mo4 O4 94.81(18) 2_756 1_655 ?
O7 Mo4 O4 100.3(2) 2_756 1_655 ?
O7 Mo4 O4 80.3(2) . 1_655 ?
O13 Mo4 O4 84.45(17) . 1_655 ?
O4 Mo4 O4 168.9(4) 2_656 1_655 ?
C2 N1 N2 108.5(7) . . ?
C2 N1 Co1 116.7(6) . . ?
N2 N1 Co1 134.7(7) . . ?
C1 N2 N1 103.0(7) . . ?
C2 N3 C1 99.5(5) . . ?
C3 N4 N5 101.9(7) . . ?
C4 N5 N4 111.5(8) . . ?
C4 N5 H5 124.2 . . ?
N4 N5 H5 124.2 . . ?
C4 N6 C3 102.2(6) . . ?
C4 N6 Co1 143.8(6) . . ?
C3 N6 Co1 113.5(5) . . ?
C5 N7 C9 122.7(11) . . ?
C5 N7 H7 118.7 . . ?
C9 N7 H7 118.7 . . ?
C11 N8 N9 107.7(9) . . ?
C11 N8 Co1 116.0(7) . . ?
N9 N8 Co1 136.2(7) . . ?
C10 N9 N8 103.5(9) . . ?
C11 N10 C10 100.2(8) . . ?
C12 N11 N12 101.4(9) . . ?
C13 N12 N11 111.5(9) . . ?
C13 N12 H12 124.3 . . ?
N11 N12 H12 124.3 . . ?
C13 N13 C12 102.3(9) . . ?
C13 N13 Co1 143.7(8) . . ?
C12 N13 Co1 114.0(7) . . ?
C18 N14 C14 121.2(10) . . ?
C18 N14 H14 119.4 . . ?
C14 N14 H14 119.4 . . ?
P1 O1 Mo1 129.5(4) . . ?
P1 O1 Mo3 124.2(4) . . ?
Mo1 O1 Mo3 92.7(2) . . ?
P1 O2 Mo2 117.8(4) . . ?
P1 O3 Mo1 128.9(4) . 2_656 ?
P1 O3 Mo2 136.5(4) . 2_656 ?
Mo1 O3 Mo2 94.4(3) 2_656 2_656 ?
P1 O4 Mo4 124.0(4) . 1_455 ?
Mo1 O5 Mo2 121.5(4) . . ?
Mo3 O6 Mo1 123.0(3) . . ?
Mo1 O7 Mo4 125.4(4) . . ?
Mo2 O9 Mo2 148.7(6) 2_656 . ?
Mo4 O13 H13A 109.5 . . ?
H14D O14 H14E 108.3 . . ?
H15A O15 H15B 108.5 . . ?
O15' O15' Mo4 77.65(6) 2_756 . ?
O15' O15' H15C 32.2 2_756 . ?
Mo4 O15' H15C 109.8 . . ?
O15' O15' H15D 115.6 2_756 . ?
Mo4 O15' H15D 115.6 . . ?
H15C O15' H15D 101.4 . . ?
O4 P1 O2 111.7(4) . . ?
O4 P1 O3 109.3(4) . . ?
O2 P1 O3 108.1(4) . . ?
O4 P1 O1 109.9(4) . . ?
O2 P1 O1 108.3(4) . . ?
O3 P1 O1 109.5(4) . . ?
N2 C1 N3 115.9(6) . . ?
N2 C1 C7 121.2(6) . . ?
N3 C1 C7 122.9(6) . . ?
N1 C2 N3 113.1(6) . . ?
N1 C2 C3 114.5(4) . . ?
N3 C2 C3 132.4(4) . . ?
N4 C3 N6 114.1(6) . . ?
N4 C3 C2 132.1(4) . . ?
N6 C3 C2 113.8(4) . . ?
N5 C4 N6 110.2(6) . . ?
N5 C4 H4 124.9 . . ?
N6 C4 H4 124.9 . . ?
N7 C5 C6 121.0(11) . . ?
N7 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 118.0(11) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C8 118.9(11) . . ?
C6 C7 C1 121.5(9) . . ?
C8 C7 C1 119.6(9) . . ?
C9 C8 C7 121.3(12) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N7 C9 C8 118.0(12) . . ?
N7 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N9 C10 N10 114.6(9) . . ?
N9 C10 C16 121.6(10) . . ?
N10 C10 C16 123.4(10) . . ?
N8 C11 N10 114.0(10) . . ?
N8 C11 C12 115.1(10) . . ?
N10 C11 C12 130.8(10) . . ?
N11 C12 N13 115.1(10) . . ?
N11 C12 C11 131.6(10) . . ?
N13 C12 C11 113.3(9) . . ?
N12 C13 N13 109.8(10) . . ?
N12 C13 H13 125.1 . . ?
N13 C13 H13 125.1 . . ?
N14 C14 C15 121.2(11) . . ?
N14 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C14 C15 C16 118.9(11) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.1(10) . . ?
C17 C16 C10 122.6(11) . . ?
C15 C16 C10 119.2(10) . . ?
C18 C17 C16 120.5(12) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N14 C18 C17 120.1(11) . . ?
N14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.195

#===END
_database_code_depnum_ccdc_archive 'CCDC 997899'
