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

#######################################################################
#
#                 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_Chisholm1775

_audit_creation_date             2014-02-11T14:57:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H54 Mo2 N2 O12, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H70 Mo2 N2 O14'
_chemical_formula_weight         1163
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   10.6152(1)
_cell_length_b                   10.0959(1)
_cell_length_c                   25.9337(2)
_cell_angle_alpha                90
_cell_angle_beta                 94
_cell_angle_gamma                90
_cell_volume                     2772.53(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6615
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       chunk
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_special_details           
;All work was done at 150 K using an Oxford Cryosystems 
 Cryostream Cooler.  

The data collection strategy was set up to measure a quadrant of 
reciprocal space with a redundancy factor of 4.5,which means that 90%
of the data was measured at least 4.5 times. Phi and omega scans
with a frame width of 1.0 degree were used.
Data integration was done with Denzo, and scaling and merging
of the data was done with Scalepack. 
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.080027
_diffrn_orient_matrix_ub_12      -0.000981
_diffrn_orient_matrix_ub_13      0.022755
_diffrn_orient_matrix_ub_21      -0.050005
_diffrn_orient_matrix_ub_22      0.005577
_diffrn_orient_matrix_ub_23      0.031209
_diffrn_orient_matrix_ub_31      -0.003614
_diffrn_orient_matrix_ub_32      -0.098888
_diffrn_orient_matrix_ub_33      0.001535
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_number            58574
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             6318
_reflns_number_gt                5074
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;The Mo dimer contains a crystallographic inversion center.

 One isopropyl group is disordered over two orientations, which
 are modeled with atoms C9, C10 for one orientation and C9A, C10A for
 the other.  The occupancy factors for the two sets of atoms were restrained 
 to sum to 1.0, and they refined to the following values of
 0.66(1) for C9 and C10 and 0.34(1) for C9A and C10A.  Similarity 
 restraints were used for the refinement of this disordered group such
 that the distances between the following pairs of atoms were restrained
 to be equal within a standard uncertainty of 0.01 Ang: C8 and C9,
 C8 and C10, C8 and C9A, and C8 and C10A (SADI restraint).  
 Restraints were also applied to the displacement parameters
 of this disordered group.  The components of the anisotropic displacement 
 parameters along the bond between two atoms were restrained to be
 equal within a standard uncertainty of 0.01 Ang**2 (DELU restraint) for
 atoms C8,C9, C10, C9A, and C10A.  

 For each methyl group, the hydrogen atoms were added at calculated positions 
 using a riding model with U(H) = 1.5 * Ueq(bonded carbon atom).  The
 torsion angle, which defines the orientation of the methyl group about
 the C-C bond, was refined.  The rest of the hydrogen atoms were included 
 in the model at calculated positions using a riding model with 
 U(H) = 1.2 * Ueq(bonded atom).

 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0368P)²+0.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6318
_refine_ls_number_parameters     352
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo Mo 0.581731(14) 0.053095(15) 0.991584(6) 0.01738(6) Uani 1 1 d . . .
O1 O 0.47339(12) 0.19249(12) 0.94774(5) 0.0204(3) Uani 1 1 d . . .
O2 O 0.70017(12) -0.08112(13) 1.03449(5) 0.0212(3) Uani 1 1 d . . .
O3 O 0.57228(12) 0.17663(12) 1.05670(5) 0.0208(3) Uani 1 1 d . . .
O4 O 0.59935(12) -0.06297(12) 0.92460(5) 0.0208(3) Uani 1 1 d . . .
O5 O 0.6044(2) -0.6355(2) 0.76347(8) 0.0761(7) Uani 1 1 d . . .
O6 O 0.68908(18) -0.48078(19) 0.72130(6) 0.0538(5) Uani 1 1 d . . .
O7 O 0.77023(13) 0.15715(15) 0.94984(6) 0.0355(4) Uani 1 1 d . . .
N N 0.63150(18) -0.5199(2) 0.75740(7) 0.0389(5) Uani 1 1 d . . .
C1 C 0.35363(18) 0.17821(19) 0.94460(7) 0.0204(4) Uani 1 1 d . . .
C2 C 0.27726(17) 0.28185(19) 0.91594(7) 0.0223(4) Uani 1 1 d . . .
C3 C 0.24447(18) 0.3959(2) 0.94251(7) 0.0247(4) Uani 1 1 d . A .
C4 C 0.1820(2) 0.4968(2) 0.91459(8) 0.0304(5) Uani 1 1 d . . .
H4 H 0.1586 0.5747 0.9321 0.036 Uiso 1 1 calc R . .
C5 C 0.15294(19) 0.4862(2) 0.86156(8) 0.0319(5) Uani 1 1 d . . .
C6 C 0.18415(19) 0.3702(2) 0.83686(8) 0.0324(5) Uani 1 1 d . . .
H6 H 0.1634 0.3621 0.8008 0.039 Uiso 1 1 calc R . .
C7 C 0.24462(18) 0.2654(2) 0.86289(7) 0.0263(4) Uani 1 1 d . . .
C8 C 0.2768(2) 0.4086(2) 1.00040(8) 0.0322(5) Uani 1 1 d DU . .
H8A H 0.3552 0.3557 1.009 0.039 Uiso 0.656(13) 1 calc PR A 1
H8B H 0.3195 0.3253 1.0131 0.039 Uiso 0.344(13) 1 calc PR A 2
C9 C 0.1696(4) 0.3456(9) 1.02949(19) 0.0572(18) Uani 0.656(13) 1 d PDU A 1
H9A H 0.0911 0.3948 1.0215 0.086 Uiso 0.656(13) 1 calc PR A 1
H9B H 0.1918 0.349 1.0668 0.086 Uiso 0.656(13) 1 calc PR A 1
H9C H 0.1581 0.2532 1.0186 0.086 Uiso 0.656(13) 1 calc PR A 1
C10 C 0.3025(12) 0.5483(4) 1.0185(3) 0.079(3) Uani 0.656(13) 1 d PDU A 1
H10A H 0.3653 0.5889 0.9975 0.118 Uiso 0.656(13) 1 calc PR A 1
H10B H 0.3348 0.5472 1.0549 0.118 Uiso 0.656(13) 1 calc PR A 1
H10C H 0.2241 0.5997 1.015 0.118 Uiso 0.656(13) 1 calc PR A 1
C9A C 0.1617(7) 0.4325(17) 1.0315(3) 0.051(3) Uani 0.344(13) 1 d PDU A 2
H9D H 0.1229 0.5175 1.0213 0.077 Uiso 0.344(13) 1 calc PR A 2
H9E H 0.1881 0.4341 1.0684 0.077 Uiso 0.344(13) 1 calc PR A 2
H9F H 0.1003 0.3611 1.0245 0.077 Uiso 0.344(13) 1 calc PR A 2
C10A C 0.3690(10) 0.5255(10) 1.0105(4) 0.038(2) Uani 0.344(13) 1 d PDU A 2
H10D H 0.4438 0.512 0.991 0.057 Uiso 0.344(13) 1 calc PR A 2
H10E H 0.3945 0.5303 1.0475 0.057 Uiso 0.344(13) 1 calc PR A 2
H10F H 0.3272 0.6082 0.9994 0.057 Uiso 0.344(13) 1 calc PR A 2
C11 C 0.0879(2) 0.5974(3) 0.83031(9) 0.0455(6) Uani 1 1 d . . .
H11 H 0.1334 0.6071 0.798 0.055 Uiso 1 1 calc R . .
C12 C -0.0480(3) 0.5574(3) 0.81362(13) 0.0722(10) Uani 1 1 d . . .
H12A H -0.048 0.4707 0.7966 0.108 Uiso 1 1 calc R . .
H12B H -0.0855 0.6234 0.7895 0.108 Uiso 1 1 calc R . .
H12C H -0.0975 0.5524 0.8441 0.108 Uiso 1 1 calc R . .
C13 C 0.0912(4) 0.7303(3) 0.85631(13) 0.0841(11) Uani 1 1 d . . .
H13A H 0.0421 0.7266 0.8869 0.126 Uiso 1 1 calc R . .
H13B H 0.0547 0.7971 0.8322 0.126 Uiso 1 1 calc R . .
H13C H 0.1788 0.7539 0.8667 0.126 Uiso 1 1 calc R . .
C14 C 0.2782(2) 0.1371(2) 0.83597(8) 0.0337(5) Uani 1 1 d . . .
H14 H 0.2797 0.065 0.8624 0.04 Uiso 1 1 calc R . .
C15 C 0.4105(2) 0.1453(3) 0.81639(9) 0.0439(6) Uani 1 1 d . . .
H15A H 0.4329 0.0596 0.8018 0.066 Uiso 1 1 calc R . .
H15B H 0.4715 0.1679 0.8452 0.066 Uiso 1 1 calc R . .
H15C H 0.4119 0.2138 0.7896 0.066 Uiso 1 1 calc R . .
C16 C 0.1817(2) 0.0977(3) 0.79219(9) 0.0489(7) Uani 1 1 d . . .
H16A H 0.0972 0.0954 0.8052 0.073 Uiso 1 1 calc R . .
H16B H 0.2029 0.0099 0.7792 0.073 Uiso 1 1 calc R . .
H16C H 0.1832 0.1626 0.7641 0.073 Uiso 1 1 calc R . .
C17 C 0.52033(17) -0.15627(18) 0.91561(7) 0.0196(4) Uani 1 1 d . . .
C18 C 0.54066(17) -0.24747(19) 0.87199(7) 0.0210(4) Uani 1 1 d . . .
C19 C 0.62250(19) -0.2108(2) 0.83435(7) 0.0261(4) Uani 1 1 d . . .
H19 H 0.6603 -0.1255 0.8355 0.031 Uiso 1 1 calc R . .
C20 C 0.64836(19) -0.2980(2) 0.79572(8) 0.0280(5) Uani 1 1 d . . .
H20 H 0.7009 -0.2726 0.7692 0.034 Uiso 1 1 calc R . .
C21 C 0.59625(19) -0.4232(2) 0.79635(7) 0.0275(5) Uani 1 1 d . . .
C22 C 0.5137(2) -0.4617(2) 0.83244(8) 0.0315(5) Uani 1 1 d . . .
H22 H 0.4779 -0.5479 0.8315 0.038 Uiso 1 1 calc R . .
C23 C 0.48448(19) -0.3720(2) 0.86995(7) 0.0274(4) Uani 1 1 d . . .
H23 H 0.4258 -0.3954 0.8944 0.033 Uiso 1 1 calc R . .
C24 C 0.7638(2) 0.1997(3) 0.89650(9) 0.0423(6) Uani 1 1 d . . .
H24A H 0.7201 0.2861 0.8924 0.051 Uiso 1 1 calc R . .
H24B H 0.7183 0.1337 0.8739 0.051 Uiso 1 1 calc R . .
C25 C 0.8989(3) 0.2112(3) 0.88362(10) 0.0559(8) Uani 1 1 d . . .
H25A H 0.9361 0.2967 0.8956 0.067 Uiso 1 1 calc R . .
H25B H 0.9072 0.2021 0.846 0.067 Uiso 1 1 calc R . .
C26 C 0.9594(3) 0.0963(3) 0.91312(12) 0.0682(9) Uani 1 1 d . . .
H26A H 1.0512 0.1104 0.9204 0.082 Uiso 1 1 calc R . .
H26B H 0.9453 0.012 0.8941 0.082 Uiso 1 1 calc R . .
C27 C 0.8907(2) 0.0980(3) 0.96230(12) 0.0646(9) Uani 1 1 d . . .
H27A H 0.8804 0.0067 0.9753 0.077 Uiso 1 1 calc R . .
H27B H 0.9388 0.1502 0.9893 0.077 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo O1 2.1009(13) . ?
Mo O3 2.1075(12) . ?
Mo Mo 2.1111(3) 3_657 ?
Mo O2 2.1118(13) . ?
Mo O4 2.1144(12) . ?
O1 C1 1.276(2) . ?
O2 C1 1.274(2) 3_657 ?
O3 C17 1.274(2) 3_657 ?
O4 C17 1.272(2) . ?
O5 N 1.215(3) . ?
O6 N 1.219(2) . ?
O7 C27 1.428(3) . ?
O7 C24 1.445(3) . ?
N C21 1.472(3) . ?
C1 O2 1.274(2) 3_657 ?
C1 C2 1.490(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.405(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.522(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.95 . ?
C5 C6 1.386(3) . ?
C5 C11 1.521(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.95 . ?
C7 C14 1.525(3) . ?
C8 C10 1.506(5) . ?
C8 C9A 1.529(6) . ?
C8 C10A 1.543(6) . ?
C8 C9 1.545(5) . ?
C8 H8A 1 . ?
C8 H8B 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C9A H9D 0.98 . ?
C9A H9E 0.98 . ?
C9A H9F 0.98 . ?
C10A H10D 0.98 . ?
C10A H10E 0.98 . ?
C10A H10F 0.98 . ?
C11 C13 1.501(4) . ?
C11 C12 1.531(4) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C16 1.528(3) . ?
C14 C15 1.528(3) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 O3 1.274(2) 3_657 ?
C17 C18 1.486(2) . ?
C18 C23 1.391(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.375(3) . ?
C19 H19 0.95 . ?
C20 C21 1.381(3) . ?
C20 H20 0.95 . ?
C21 C22 1.381(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C25 1.500(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.508(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.513(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo O3 88.99(5) . . ?
O1 Mo Mo 91.45(4) . 3_657 ?
O3 Mo Mo 92.81(3) . 3_657 ?
O1 Mo O2 176.66(5) . . ?
O3 Mo O2 90.99(5) . . ?
Mo Mo O2 91.89(4) 3_657 . ?
O1 Mo O4 90.18(5) . . ?
O3 Mo O4 176.56(5) . . ?
Mo Mo O4 90.55(4) 3_657 . ?
O2 Mo O4 89.64(5) . . ?
C1 O1 Mo 117.64(12) . . ?
C1 O2 Mo 116.72(12) 3_657 . ?
C17 O3 Mo 115.97(11) 3_657 . ?
C17 O4 Mo 117.77(11) . . ?
C27 O7 C24 108.82(18) . . ?
O5 N O6 123.15(19) . . ?
O5 N C21 118.33(19) . . ?
O6 N C21 118.5(2) . . ?
O2 C1 O1 122.26(17) 3_657 . ?
O2 C1 C2 120.52(16) 3_657 . ?
O1 C1 C2 117.21(16) . . ?
C3 C2 C7 121.80(18) . . ?
C3 C2 C1 118.56(17) . . ?
C7 C2 C1 119.58(17) . . ?
C4 C3 C2 118.20(18) . . ?
C4 C3 C8 121.25(19) . . ?
C2 C3 C8 120.55(18) . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.51(19) . . ?
C6 C5 C11 119.4(2) . . ?
C4 C5 C11 122.1(2) . . ?
C5 C6 C7 122.47(19) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C2 117.38(19) . . ?
C6 C7 C14 122.66(18) . . ?
C2 C7 C14 119.95(18) . . ?
C10 C8 C3 114.2(3) . . ?
C3 C8 C9A 113.5(4) . . ?
C3 C8 C10A 109.2(4) . . ?
C9A C8 C10A 108.1(5) . . ?
C10 C8 C9 110.9(4) . . ?
C3 C8 C9 108.9(3) . . ?
C10 C8 H8A 107.5 . . ?
C3 C8 H8A 107.5 . . ?
C9 C8 H8A 107.5 . . ?
C3 C8 H8B 108.6 . . ?
C9A C8 H8B 108.6 . . ?
C10A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
C8 C9A H9D 109.5 . . ?
C8 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C8 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13 C11 C5 115.1(2) . . ?
C13 C11 C12 110.8(2) . . ?
C5 C11 C12 109.9(2) . . ?
C13 C11 H11 106.9 . . ?
C5 C11 H11 106.9 . . ?
C12 C11 H11 106.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 C16 113.3(2) . . ?
C7 C14 C15 110.85(19) . . ?
C16 C14 C15 110.55(18) . . ?
C7 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O3 122.77(16) . 3_657 ?
O4 C17 C18 117.99(16) . . ?
O3 C17 C18 119.20(16) 3_657 . ?
C23 C18 C19 119.81(17) . . ?
C23 C18 C17 120.29(17) . . ?
C19 C18 C17 119.80(17) . . ?
C20 C19 C18 120.26(19) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.46(18) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 122.59(18) . . ?
C20 C21 N 118.56(18) . . ?
C22 C21 N 118.84(19) . . ?
C23 C22 C21 118.56(19) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C18 120.18(19) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
O7 C24 C25 104.73(19) . . ?
O7 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
O7 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 102.0(2) . . ?
C24 C25 H25A 111.4 . . ?
C26 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
C26 C25 H25B 111.4 . . ?
H25A C25 H25B 109.2 . . ?
C25 C26 C27 101.9(2) . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
O7 C27 C26 106.9(2) . . ?
O7 C27 H27A 110.3 . . ?
C26 C27 H27A 110.3 . . ?
O7 C27 H27B 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo O1 C1 -91.49(12) . . . . ?
Mo Mo O1 C1 1.29(12) 3_657 . . . ?
O4 Mo O1 C1 91.85(12) . . . . ?
O3 Mo O2 C1 93.77(12) . . . 3_657 ?
Mo Mo O2 C1 0.92(12) 3_657 . . 3_657 ?
O4 Mo O2 C1 -89.61(12) . . . 3_657 ?
O1 Mo O3 C17 90.38(13) . . . 3_657 ?
Mo Mo O3 C17 -1.02(12) 3_657 . . 3_657 ?
O2 Mo O3 C17 -92.96(13) . . . 3_657 ?
O1 Mo O4 C17 -94.30(13) . . . . ?
Mo Mo O4 C17 -2.84(13) 3_657 . . . ?
O2 Mo O4 C17 89.04(13) . . . . ?
Mo O1 C1 O2 -2.4(2) . . . 3_657 ?
Mo O1 C1 C2 176.60(12) . . . . ?
O2 C1 C2 C3 93.5(2) 3_657 . . . ?
O1 C1 C2 C3 -85.5(2) . . . . ?
O2 C1 C2 C7 -89.0(2) 3_657 . . . ?
O1 C1 C2 C7 92.0(2) . . . . ?
C7 C2 C3 C4 -2.4(3) . . . . ?
C1 C2 C3 C4 174.93(17) . . . . ?
C7 C2 C3 C8 177.67(18) . . . . ?
C1 C2 C3 C8 -5.0(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C8 C3 C4 C5 179.52(19) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C3 C4 C5 C11 -178.3(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C11 C5 C6 C7 179.4(2) . . . . ?
C5 C6 C7 C2 -1.8(3) . . . . ?
C5 C6 C7 C14 179.53(19) . . . . ?
C3 C2 C7 C6 3.5(3) . . . . ?
C1 C2 C7 C6 -173.87(17) . . . . ?
C3 C2 C7 C14 -177.79(18) . . . . ?
C1 C2 C7 C14 4.9(3) . . . . ?
C4 C3 C8 C10 -31.2(6) . . . . ?
C2 C3 C8 C10 148.7(6) . . . . ?
C4 C3 C8 C9A 57.8(8) . . . . ?
C2 C3 C8 C9A -122.3(7) . . . . ?
C4 C3 C8 C10A -62.9(6) . . . . ?
C2 C3 C8 C10A 117.0(5) . . . . ?
C4 C3 C8 C9 93.3(4) . . . . ?
C2 C3 C8 C9 -86.8(4) . . . . ?
C6 C5 C11 C13 -163.4(2) . . . . ?
C4 C5 C11 C13 16.9(3) . . . . ?
C6 C5 C11 C12 70.8(3) . . . . ?
C4 C5 C11 C12 -108.9(3) . . . . ?
C6 C7 C14 C16 -34.2(3) . . . . ?
C2 C7 C14 C16 147.1(2) . . . . ?
C6 C7 C14 C15 90.7(2) . . . . ?
C2 C7 C14 C15 -88.0(2) . . . . ?
Mo O4 C17 O3 4.5(2) . . . 3_657 ?
Mo O4 C17 C18 -173.31(12) . . . . ?
O4 C17 C18 C23 159.69(18) . . . . ?
O3 C17 C18 C23 -18.2(3) 3_657 . . . ?
O4 C17 C18 C19 -16.6(3) . . . . ?
O3 C17 C18 C19 165.49(18) 3_657 . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 175.75(18) . . . . ?
C18 C19 C20 C21 -2.7(3) . . . . ?
C19 C20 C21 C22 3.8(3) . . . . ?
C19 C20 C21 N -175.38(19) . . . . ?
O5 N C21 C20 166.9(2) . . . . ?
O6 N C21 C20 -11.3(3) . . . . ?
O5 N C21 C22 -12.3(3) . . . . ?
O6 N C21 C22 169.5(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
N C21 C22 C23 177.78(19) . . . . ?
C21 C22 C23 C18 -2.1(3) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
C17 C18 C23 C22 -173.29(19) . . . . ?
C27 O7 C24 C25 -21.0(3) . . . . ?
O7 C24 C25 C26 36.9(3) . . . . ?
C24 C25 C26 C27 -38.0(3) . . . . ?
C24 O7 C27 C26 -3.6(3) . . . . ?
C25 C26 C27 O7 26.3(3) . . . . ?


# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 994112'
