# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_oscar31
_database_code_depnum_ccdc_archive 'CCDC 1499337'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2017-03-08 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 H40 F18 Mo N2 O3'
_chemical_formula_weight         938.60

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'
F F 0.0727 0.0534 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.5635(5)
_cell_length_b                   12.6072(4)
_cell_length_c                   12.7731(4)
_cell_angle_alpha                88.000(2)
_cell_angle_beta                 73.097(3)
_cell_angle_gamma                82.987(3)
_cell_volume                     1921.25(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54017
_cell_measurement_theta_min      3.5060
_cell_measurement_theta_max      76.1850

_exptl_crystal_description       irregular
_exptl_crystal_colour            'brown-orange dichroic'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    3.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            119615
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         76.32
_reflns_number_total             8009
_reflns_number_gt                7588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 One C(CF3)2Me group is disordered and was refined on two positions.
;

_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)+(0.0485P)²+1.5345P] 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         8009
_refine_ls_number_parameters     555
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
Mo Mo 0.703025(12) 0.772253(11) 0.685873(12) 0.01998(6) Uani 1 1 d . A .
N1 N 0.96295(15) 0.80788(14) 0.65125(14) 0.0264(4) Uani 1 1 d . . .
N2 N 0.69877(16) 0.60009(14) 0.87464(16) 0.0286(4) Uani 1 1 d . . .
O1 O 0.64526(12) 0.92189(11) 0.71255(12) 0.0249(3) Uani 1 1 d . . .
O3 O 0.53971(12) 0.73631(12) 0.71565(12) 0.0268(3) Uani 1 1 d . . .
F1 F 0.61426(16) 1.19777(12) 0.77134(19) 0.0652(6) Uani 1 1 d . . .
F2 F 0.57799(16) 1.06204(14) 0.87620(13) 0.0545(4) Uani 1 1 d . . .
F3 F 0.48555(13) 1.10553(12) 0.76188(14) 0.0450(4) Uani 1 1 d . . .
F4 F 0.57716(13) 1.03762(13) 0.55601(12) 0.0422(3) Uani 1 1 d . . .
F5 F 0.75463(15) 0.99459(16) 0.50197(12) 0.0565(5) Uani 1 1 d . . .
F6 F 0.68745(16) 1.15600(14) 0.55039(16) 0.0577(5) Uani 1 1 d . . .
F13 F 0.49717(14) 0.83110(14) 0.91301(12) 0.0485(4) Uani 1 1 d . . .
F14 F 0.42400(14) 0.68376(13) 0.94288(12) 0.0444(3) Uani 1 1 d . . .
F15 F 0.31866(14) 0.83165(14) 0.95165(14) 0.0540(4) Uani 1 1 d . . .
F16 F 0.39229(13) 0.59119(12) 0.77098(14) 0.0439(3) Uani 1 1 d . . .
F17 F 0.24982(13) 0.71195(15) 0.81489(15) 0.0537(4) Uani 1 1 d . . .
F18 F 0.35228(14) 0.69703(15) 0.64815(14) 0.0509(4) Uani 1 1 d . . .
C1 C 0.83110(17) 0.73825(16) 0.81720(17) 0.0239(4) Uani 1 1 d . . .
C2 C 0.86541(17) 0.77678(15) 0.70700(17) 0.0236(4) Uani 1 1 d . . .
C3 C 0.74454(17) 0.67839(16) 0.81253(16) 0.0237(4) Uani 1 1 d . . .
C4 C 0.88572(17) 0.74295(16) 0.90657(17) 0.0251(4) Uani 1 1 d . . .
C5 C 0.97457(18) 0.66365(17) 0.90996(17) 0.0280(4) Uani 1 1 d . . .
C6 C 1.03037(19) 0.6717(2) 0.98833(19) 0.0333(5) Uani 1 1 d . . .
H6 H 1.0898 0.6183 0.9909 0.040 Uiso 1 1 calc R . .
C7 C 1.0019(2) 0.7554(2) 1.06289(19) 0.0367(5) Uani 1 1 d . . .
C8 C 0.9120(2) 0.8307(2) 1.06036(19) 0.0351(5) Uani 1 1 d . . .
H8 H 0.8900 0.8872 1.1123 0.042 Uiso 1 1 calc R . .
C9 C 0.85321(19) 0.82549(17) 0.98363(17) 0.0284(4) Uani 1 1 d . . .
C10 C 1.0106(2) 0.57203(18) 0.8294(2) 0.0357(5) Uani 1 1 d . . .
H10A H 1.0467 0.5990 0.7564 0.053 Uiso 1 1 calc R . .
H10B H 0.9448 0.5385 0.8275 0.053 Uiso 1 1 calc R . .
H10C H 1.0636 0.5192 0.8520 0.053 Uiso 1 1 calc R . .
C11 C 1.0674(3) 0.7639(3) 1.1437(2) 0.0516(7) Uani 1 1 d . . .
H11A H 1.0649 0.6990 1.1885 0.077 Uiso 1 1 calc R . .
H11B H 1.0345 0.8261 1.1911 0.077 Uiso 1 1 calc R . .
H11C H 1.1454 0.7722 1.1040 0.077 Uiso 1 1 calc R . .
C12 C 0.7559(2) 0.90988(19) 0.9873(2) 0.0357(5) Uani 1 1 d . . .
H12A H 0.7160 0.8906 0.9366 0.054 Uiso 1 1 calc R . .
H12B H 0.7838 0.9791 0.9661 0.054 Uiso 1 1 calc R . .
H12C H 0.7046 0.9148 1.0618 0.054 Uiso 1 1 calc R . .
C13 C 1.05845(18) 0.82118(18) 0.69379(18) 0.0301(5) Uani 1 1 d . . .
H13A H 1.1294 0.8045 0.6349 0.036 Uiso 1 1 calc R . .
H13B H 1.0588 0.7698 0.7542 0.036 Uiso 1 1 calc R . .
C14 C 1.0527(2) 0.9338(2) 0.7353(2) 0.0389(5) Uani 1 1 d . . .
H14A H 1.0509 0.9850 0.6762 0.058 Uiso 1 1 calc R . .
H14B H 1.1187 0.9399 0.7598 0.058 Uiso 1 1 calc R . .
H14C H 0.9848 0.9491 0.7966 0.058 Uiso 1 1 calc R . .
C15 C 0.98535(19) 0.82655(18) 0.53231(18) 0.0302(4) Uani 1 1 d . . .
H15A H 1.0262 0.8900 0.5115 0.036 Uiso 1 1 calc R . .
H15B H 0.9134 0.8414 0.5145 0.036 Uiso 1 1 calc R . .
C16 C 1.0543(2) 0.7303(2) 0.4669(2) 0.0370(5) Uani 1 1 d . . .
H16A H 1.1272 0.7179 0.4814 0.056 Uiso 1 1 calc R . .
H16B H 1.0653 0.7439 0.3886 0.056 Uiso 1 1 calc R . .
H16C H 1.0146 0.6671 0.4884 0.056 Uiso 1 1 calc R . .
C17 C 0.7176(2) 0.56900(19) 0.9816(2) 0.0364(5) Uani 1 1 d . . .
H17A H 0.7953 0.5788 0.9790 0.044 Uiso 1 1 calc R . .
H17B H 0.7084 0.4924 0.9953 0.044 Uiso 1 1 calc R . .
C18 C 0.6367(2) 0.6350(2) 1.0741(2) 0.0432(6) Uani 1 1 d . . .
H18A H 0.6499 0.7102 1.0638 0.065 Uiso 1 1 calc R . .
H18B H 0.6480 0.6095 1.1439 0.065 Uiso 1 1 calc R . .
H18C H 0.5597 0.6280 1.0747 0.065 Uiso 1 1 calc R . .
C19 C 0.6294(2) 0.53346(17) 0.8364(2) 0.0334(5) Uani 1 1 d . . .
H19A H 0.5943 0.5755 0.7856 0.040 Uiso 1 1 calc R . .
H19B H 0.5687 0.5125 0.8996 0.040 Uiso 1 1 calc R . .
C20 C 0.6981(3) 0.4337(2) 0.7784(3) 0.0485(7) Uani 1 1 d . . .
H20A H 0.7594 0.4541 0.7168 0.073 Uiso 1 1 calc R . .
H20B H 0.6501 0.3927 0.7512 0.073 Uiso 1 1 calc R . .
H20C H 0.7291 0.3897 0.8298 0.073 Uiso 1 1 calc R . .
C21 C 0.67604(18) 1.02415(16) 0.69160(17) 0.0257(4) Uani 1 1 d . . .
C22 C 0.5871(2) 1.09843(18) 0.7755(2) 0.0353(5) Uani 1 1 d . . .
C23 C 0.6721(2) 1.05407(19) 0.5746(2) 0.0343(5) Uani 1 1 d . . .
C24 C 0.7911(2) 1.03817(18) 0.7027(2) 0.0329(5) Uani 1 1 d . . .
H24A H 0.7934 1.0193 0.7772 0.049 Uiso 1 1 calc R . .
H24B H 0.8053 1.1127 0.6879 0.049 Uiso 1 1 calc R . .
H24C H 0.8487 0.9915 0.6502 0.049 Uiso 1 1 calc R . .
O2 O 0.74942(13) 0.70632(13) 0.54506(12) 0.0303(3) Uani 1 1 d D . .
C25 C 0.7084(3) 0.6799(3) 0.4594(3) 0.0283(7) Uani 0.766(3) 1 d PDU A 1
C26 C 0.6921(3) 0.5599(3) 0.4743(3) 0.0448(8) Uani 0.766(3) 1 d PD A 1
F7 F 0.7807(3) 0.49790(18) 0.4836(3) 0.0622(7) Uani 0.766(3) 1 d PDU A 1
F8 F 0.6099(2) 0.54502(18) 0.5637(2) 0.0520(6) Uani 0.766(3) 1 d PDU A 1
F9 F 0.6650(3) 0.5232(2) 0.3900(2) 0.0779(9) Uani 0.766(3) 1 d PD A 1
C27 C 0.8009(3) 0.6959(3) 0.3525(3) 0.0420(8) Uani 0.766(3) 1 d PD A 1
F10 F 0.8950(2) 0.6344(3) 0.3467(2) 0.0460(7) Uani 0.766(3) 1 d PDU A 1
F11 F 0.82279(19) 0.79713(17) 0.34605(15) 0.0467(5) Uani 0.766(3) 1 d PD A 1
F12 F 0.7706(2) 0.6754(2) 0.26386(16) 0.0597(7) Uani 0.766(3) 1 d PD A 1
C28 C 0.6008(3) 0.7440(3) 0.4542(3) 0.0429(8) Uani 0.766(3) 1 d PDU A 1
H28A H 0.6113 0.8199 0.4458 0.064 Uiso 0.766(3) 1 calc PR A 1
H28B H 0.5415 0.7336 0.5219 0.064 Uiso 0.766(3) 1 calc PR A 1
H28C H 0.5796 0.7202 0.3916 0.064 Uiso 0.766(3) 1 calc PR A 1
C25' C 0.6999(9) 0.6496(9) 0.4767(9) 0.031(4) Uiso 0.234(3) 1 d PDU A 2
C26' C 0.7944(8) 0.5813(8) 0.3983(8) 0.038(2) Uiso 0.234(3) 1 d PD A 2
F8' F 0.7634(6) 0.5380(6) 0.3203(6) 0.0490(17) Uiso 0.234(3) 1 d PD A 2
F7' F 0.8350(10) 0.5065(8) 0.4537(9) 0.068(3) Uiso 0.234(3) 1 d PDU A 2
F9' F 0.8903(16) 0.623(2) 0.351(2) 0.137(9) Uiso 0.234(3) 1 d PDU A 2
C27' C 0.6510(12) 0.7395(12) 0.4130(12) 0.088(7) Uiso 0.234(3) 1 d PDU A 2
F10' F 0.6034(12) 0.7005(11) 0.3431(11) 0.111(4) Uiso 0.234(3) 1 d PD A 2
F11' F 0.7245(9) 0.7998(8) 0.3584(9) 0.083(3) Uiso 0.234(3) 1 d PD A 2
F12' F 0.5731(10) 0.8041(10) 0.4843(10) 0.094(4) Uiso 0.234(3) 1 d PDU A 2
C28' C 0.6009(17) 0.5887(19) 0.525(2) 0.099(7) Uiso 0.234(3) 1 d PDU A 2
H28D H 0.6215 0.5308 0.5711 0.149 Uiso 0.234(3) 1 calc PR A 2
H28E H 0.5786 0.5587 0.4659 0.149 Uiso 0.234(3) 1 calc PR A 2
H28F H 0.5383 0.6371 0.5694 0.149 Uiso 0.234(3) 1 calc PR A 2
C29 C 0.43161(18) 0.77311(17) 0.77084(18) 0.0288(4) Uani 1 1 d . . .
C30 C 0.4172(2) 0.7799(2) 0.8951(2) 0.0370(5) Uani 1 1 d . . .
C31 C 0.3569(2) 0.6920(2) 0.7514(2) 0.0375(5) Uani 1 1 d . . .
C32 C 0.3920(2) 0.8835(2) 0.7317(2) 0.0419(6) Uani 1 1 d . . .
H32A H 0.4306 0.9378 0.7540 0.063 Uiso 1 1 calc R . .
H32B H 0.3110 0.8997 0.7645 0.063 Uiso 1 1 calc R . .
H32C H 0.4092 0.8832 0.6518 0.063 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
Mo O2 1.9084(15) . ?
Mo O1 1.9413(14) . ?
Mo O3 2.0787(15) . ?
Mo C3 2.1203(19) . ?
Mo C2 2.142(2) . ?
N1 C2 1.324(3) . ?
N1 C15 1.478(3) . ?
N1 C13 1.482(3) . ?
N2 C3 1.324(3) . ?
N2 C19 1.470(3) . ?
N2 C17 1.484(3) . ?
O1 C21 1.386(2) . ?
O3 C29 1.367(3) . ?
F1 C22 1.333(3) . ?
F2 C22 1.328(3) . ?
F3 C22 1.329(3) . ?
F4 C23 1.324(3) . ?
F5 C23 1.340(3) . ?
F6 C23 1.335(3) . ?
F13 C30 1.334(3) . ?
F14 C30 1.342(3) . ?
F15 C30 1.340(3) . ?
F16 C31 1.334(3) . ?
F17 C31 1.352(3) . ?
F18 C31 1.335(3) . ?
C1 C3 1.413(3) . ?
C1 C2 1.433(3) . ?
C1 C4 1.499(3) . ?
C4 C9 1.397(3) . ?
C4 C5 1.414(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.511(3) . ?
C6 C7 1.388(4) . ?
C7 C8 1.392(4) . ?
C7 C11 1.509(3) . ?
C8 C9 1.395(3) . ?
C9 C12 1.511(3) . ?
C13 C14 1.519(3) . ?
C15 C16 1.521(3) . ?
C17 C18 1.512(4) . ?
C19 C20 1.518(3) . ?
C21 C24 1.525(3) . ?
C21 C23 1.542(3) . ?
C21 C22 1.546(3) . ?
O2 C25 1.403(3) . ?
O2 C25' 1.459(11) . ?
C25 C28 1.506(5) . ?
C25 C27 1.538(5) . ?
C25 C26 1.550(5) . ?
C26 F7 1.312(5) . ?
C26 F8 1.324(4) . ?
C26 F9 1.333(4) . ?
C27 F10 1.317(5) . ?
C27 F11 1.333(4) . ?
C27 F12 1.337(4) . ?
C25' C28' 1.506(16) . ?
C25' C26' 1.509(11) . ?
C25' C27' 1.543(13) . ?
C26' F7' 1.303(11) . ?
C26' F8' 1.325(10) . ?
C26' F9' 1.340(13) . ?
C27' F11' 1.295(13) . ?
C27' F12' 1.338(13) . ?
C27' F10' 1.346(13) . ?
C29 C32 1.536(3) . ?
C29 C31 1.542(3) . ?
C29 C30 1.549(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
O2 Mo O1 124.29(6) . . ?
O2 Mo O3 92.49(6) . . ?
O1 Mo O3 89.04(6) . . ?
O2 Mo C3 115.32(7) . . ?
O1 Mo C3 119.58(7) . . ?
O3 Mo C3 97.82(7) . . ?
O2 Mo C2 98.15(7) . . ?
O1 Mo C2 99.03(7) . . ?
O3 Mo C2 159.67(7) . . ?
C3 Mo C2 61.96(8) . . ?
C2 N1 C15 118.75(18) . . ?
C2 N1 C13 126.96(18) . . ?
C15 N1 C13 114.20(17) . . ?
C3 N2 C19 120.26(19) . . ?
C3 N2 C17 124.10(19) . . ?
C19 N2 C17 115.55(17) . . ?
C21 O1 Mo 142.26(13) . . ?
C29 O3 Mo 141.62(14) . . ?
C3 C1 C2 100.87(18) . . ?
C3 C1 C4 128.99(18) . . ?
C2 C1 C4 129.27(19) . . ?
N1 C2 C1 128.9(2) . . ?
N1 C2 Mo 138.15(15) . . ?
C1 C2 Mo 92.76(13) . . ?
N2 C3 C1 131.8(2) . . ?
N2 C3 Mo 133.52(16) . . ?
C1 C3 Mo 94.25(13) . . ?
C9 C4 C5 119.7(2) . . ?
C9 C4 C1 121.47(19) . . ?
C5 C4 C1 118.76(19) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C10 119.8(2) . . ?
C4 C5 C10 121.2(2) . . ?
C7 C6 C5 122.1(2) . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 C11 120.6(2) . . ?
C8 C7 C11 121.4(3) . . ?
C7 C8 C9 121.8(2) . . ?
C8 C9 C4 119.3(2) . . ?
C8 C9 C12 118.4(2) . . ?
C4 C9 C12 122.3(2) . . ?
N1 C13 C14 112.16(19) . . ?
N1 C15 C16 111.33(18) . . ?
N2 C17 C18 111.5(2) . . ?
N2 C19 C20 111.6(2) . . ?
O1 C21 C24 115.00(17) . . ?
O1 C21 C23 107.49(18) . . ?
C24 C21 C23 109.58(18) . . ?
O1 C21 C22 106.37(17) . . ?
C24 C21 C22 108.31(19) . . ?
C23 C21 C22 109.99(18) . . ?
F2 C22 F3 106.9(2) . . ?
F2 C22 F1 107.5(2) . . ?
F3 C22 F1 106.7(2) . . ?
F2 C22 C21 109.86(19) . . ?
F3 C22 C21 113.6(2) . . ?
F1 C22 C21 112.0(2) . . ?
F4 C23 F6 107.43(19) . . ?
F4 C23 F5 106.9(2) . . ?
F6 C23 F5 106.6(2) . . ?
F4 C23 C21 113.41(19) . . ?
F6 C23 C21 112.5(2) . . ?
F5 C23 C21 109.64(18) . . ?
C25 O2 C25' 17.7(4) . . ?
C25 O2 Mo 142.00(17) . . ?
C25' O2 Mo 137.8(5) . . ?
O2 C25 C28 115.6(3) . . ?
O2 C25 C27 106.5(3) . . ?
C28 C25 C27 109.2(3) . . ?
O2 C25 C26 105.9(3) . . ?
C28 C25 C26 109.8(3) . . ?
C27 C25 C26 109.7(3) . . ?
F7 C26 F8 106.4(3) . . ?
F7 C26 F9 106.9(3) . . ?
F8 C26 F9 107.4(3) . . ?
F7 C26 C25 114.2(3) . . ?
F8 C26 C25 110.6(3) . . ?
F9 C26 C25 111.0(3) . . ?
F10 C27 F11 107.7(3) . . ?
F10 C27 F12 107.1(3) . . ?
F11 C27 F12 107.6(3) . . ?
F10 C27 C25 112.7(3) . . ?
F11 C27 C25 109.3(3) . . ?
F12 C27 C25 112.2(3) . . ?
O2 C25' C28' 121.9(12) . . ?
O2 C25' C26' 107.0(8) . . ?
C28' C25' C26' 111.4(12) . . ?
O2 C25' C27' 103.8(9) . . ?
C28' C25' C27' 102.3(12) . . ?
C26' C25' C27' 109.5(10) . . ?
F7' C26' F8' 109.9(9) . . ?
F7' C26' F9' 97.2(14) . . ?
F8' C26' F9' 108.2(13) . . ?
F7' C26' C25' 108.6(9) . . ?
F8' C26' C25' 113.1(8) . . ?
F9' C26' C25' 118.7(13) . . ?
F11' C27' F12' 105.8(12) . . ?
F11' C27' F10' 108.2(13) . . ?
F12' C27' F10' 108.6(13) . . ?
F11' C27' C25' 113.3(12) . . ?
F12' C27' C25' 108.9(12) . . ?
F10' C27' C25' 111.8(12) . . ?
O3 C29 C32 113.32(18) . . ?
O3 C29 C31 107.06(19) . . ?
C32 C29 C31 108.5(2) . . ?
O3 C29 C30 110.58(19) . . ?
C32 C29 C30 108.3(2) . . ?
C31 C29 C30 108.99(19) . . ?
F13 C30 F15 107.1(2) . . ?
F13 C30 F14 106.6(2) . . ?
F15 C30 F14 105.64(19) . . ?
F13 C30 C29 110.39(19) . . ?
F15 C30 C29 113.5(2) . . ?
F14 C30 C29 113.2(2) . . ?
F16 C31 F18 107.6(2) . . ?
F16 C31 F17 106.75(19) . . ?
F18 C31 F17 105.9(2) . . ?
F16 C31 C29 113.2(2) . . ?
F18 C31 C29 110.68(19) . . ?
F17 C31 C29 112.2(2) . . ?

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
O2 Mo O1 C21 -65.9(2) . . . . ?
O3 Mo O1 C21 -158.3(2) . . . . ?
C3 Mo O1 C21 103.2(2) . . . . ?
C2 Mo O1 C21 40.4(2) . . . . ?
O2 Mo O3 C29 -150.3(2) . . . . ?
O1 Mo O3 C29 -26.0(2) . . . . ?
C3 Mo O3 C29 93.7(2) . . . . ?
C2 Mo O3 C29 88.0(3) . . . . ?
C15 N1 C2 C1 169.4(2) . . . . ?
C13 N1 C2 C1 -6.9(4) . . . . ?
C15 N1 C2 Mo -16.4(3) . . . . ?
C13 N1 C2 Mo 167.27(17) . . . . ?
C3 C1 C2 N1 -156.2(2) . . . . ?
C4 C1 C2 N1 13.8(4) . . . . ?
C3 C1 C2 Mo 27.70(15) . . . . ?
C4 C1 C2 Mo -162.37(19) . . . . ?
O2 Mo C2 N1 49.9(2) . . . . ?
O1 Mo C2 N1 -76.9(2) . . . . ?
O3 Mo C2 N1 170.80(18) . . . . ?
C3 Mo C2 N1 164.4(3) . . . . ?
O2 Mo C2 C1 -134.57(12) . . . . ?
O1 Mo C2 C1 98.63(12) . . . . ?
O3 Mo C2 C1 -13.7(3) . . . . ?
C3 Mo C2 C1 -20.17(12) . . . . ?
C19 N2 C3 C1 -164.7(2) . . . . ?
C17 N2 C3 C1 11.7(4) . . . . ?
C19 N2 C3 Mo 24.8(3) . . . . ?
C17 N2 C3 Mo -158.87(18) . . . . ?
C2 C1 C3 N2 158.8(2) . . . . ?
C4 C1 C3 N2 -11.2(4) . . . . ?
C2 C1 C3 Mo -28.06(15) . . . . ?
C4 C1 C3 Mo 161.98(19) . . . . ?
O2 Mo C3 N2 -80.8(2) . . . . ?
O1 Mo C3 N2 109.1(2) . . . . ?
O3 Mo C3 N2 15.7(2) . . . . ?
C2 Mo C3 N2 -166.5(2) . . . . ?
O2 Mo C3 C1 106.23(13) . . . . ?
O1 Mo C3 C1 -63.89(14) . . . . ?
O3 Mo C3 C1 -157.25(12) . . . . ?
C2 Mo C3 C1 20.50(12) . . . . ?
C3 C1 C4 C9 -98.1(3) . . . . ?
C2 C1 C4 C9 94.7(3) . . . . ?
C3 C1 C4 C5 84.1(3) . . . . ?
C2 C1 C4 C5 -83.2(3) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
C1 C4 C5 C6 175.78(19) . . . . ?
C9 C4 C5 C10 178.8(2) . . . . ?
C1 C4 C5 C10 -3.3(3) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C10 C5 C6 C7 178.8(2) . . . . ?
C5 C6 C7 C8 2.3(3) . . . . ?
C5 C6 C7 C11 -177.5(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C11 C7 C8 C9 177.8(2) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C7 C8 C9 C12 179.4(2) . . . . ?
C5 C4 C9 C8 2.5(3) . . . . ?
C1 C4 C9 C8 -175.35(19) . . . . ?
C5 C4 C9 C12 -177.4(2) . . . . ?
C1 C4 C9 C12 4.8(3) . . . . ?
C2 N1 C13 C14 -90.7(3) . . . . ?
C15 N1 C13 C14 92.8(2) . . . . ?
C2 N1 C15 C16 -98.0(2) . . . . ?
C13 N1 C15 C16 78.7(2) . . . . ?
C3 N2 C17 C18 86.5(3) . . . . ?
C19 N2 C17 C18 -97.0(2) . . . . ?
C3 N2 C19 C20 93.0(3) . . . . ?
C17 N2 C19 C20 -83.7(3) . . . . ?
Mo O1 C21 C24 -42.3(3) . . . . ?
Mo O1 C21 C23 80.1(3) . . . . ?
Mo O1 C21 C22 -162.16(17) . . . . ?
O1 C21 C22 F2 53.8(3) . . . . ?
C24 C21 C22 F2 -70.3(2) . . . . ?
C23 C21 C22 F2 170.0(2) . . . . ?
O1 C21 C22 F3 -65.8(2) . . . . ?
C24 C21 C22 F3 170.08(18) . . . . ?
C23 C21 C22 F3 50.3(2) . . . . ?
O1 C21 C22 F1 173.2(2) . . . . ?
C24 C21 C22 F1 49.1(3) . . . . ?
C23 C21 C22 F1 -70.7(3) . . . . ?
O1 C21 C23 F4 50.3(3) . . . . ?
C24 C21 C23 F4 175.97(19) . . . . ?
C22 C21 C23 F4 -65.1(3) . . . . ?
O1 C21 C23 F6 172.53(19) . . . . ?
C24 C21 C23 F6 -61.8(3) . . . . ?
C22 C21 C23 F6 57.1(3) . . . . ?
O1 C21 C23 F5 -69.0(2) . . . . ?
C24 C21 C23 F5 56.6(3) . . . . ?
C22 C21 C23 F5 175.6(2) . . . . ?
O1 Mo O2 C25 -64.5(4) . . . . ?
O3 Mo O2 C25 26.1(3) . . . . ?
C3 Mo O2 C25 125.9(3) . . . . ?
C2 Mo O2 C25 -171.3(3) . . . . ?
O1 Mo O2 C25' -91.3(7) . . . . ?
O3 Mo O2 C25' -0.8(7) . . . . ?
C3 Mo O2 C25' 99.1(7) . . . . ?
C2 Mo O2 C25' 161.8(7) . . . . ?
C25' O2 C25 C28 108.8(17) . . . . ?
Mo O2 C25 C28 22.0(6) . . . . ?
C25' O2 C25 C27 -129.7(17) . . . . ?
Mo O2 C25 C27 143.5(2) . . . . ?
C25' O2 C25 C26 -13.0(15) . . . . ?
Mo O2 C25 C26 -99.8(3) . . . . ?
O2 C25 C26 F7 -52.1(4) . . . . ?
C28 C25 C26 F7 -177.6(3) . . . . ?
C27 C25 C26 F7 62.3(4) . . . . ?
O2 C25 C26 F8 67.9(4) . . . . ?
C28 C25 C26 F8 -57.6(4) . . . . ?
C27 C25 C26 F8 -177.6(3) . . . . ?
O2 C25 C26 F9 -173.1(3) . . . . ?
C28 C25 C26 F9 61.4(4) . . . . ?
C27 C25 C26 F9 -58.6(4) . . . . ?
O2 C25 C27 F10 60.5(4) . . . . ?
C28 C25 C27 F10 -174.0(3) . . . . ?
C26 C25 C27 F10 -53.7(4) . . . . ?
O2 C25 C27 F11 -59.3(4) . . . . ?
C28 C25 C27 F11 66.2(4) . . . . ?
C26 C25 C27 F11 -173.4(3) . . . . ?
O2 C25 C27 F12 -178.6(3) . . . . ?
C28 C25 C27 F12 -53.1(4) . . . . ?
C26 C25 C27 F12 67.3(4) . . . . ?
C25 O2 C25' C28' -141(2) . . . . ?
Mo O2 C25' C28' -26.7(17) . . . . ?
C25 O2 C25' C26' 89.6(17) . . . . ?
Mo O2 C25' C26' -156.5(5) . . . . ?
C25 O2 C25' C27' -26.2(13) . . . . ?
Mo O2 C25' C27' 87.7(10) . . . . ?
O2 C25' C26' F7' 67.6(11) . . . . ?
C28' C25' C26' F7' -68.0(15) . . . . ?
C27' C25' C26' F7' 179.5(10) . . . . ?
O2 C25' C26' F8' -170.2(8) . . . . ?
C28' C25' C26' F8' 54.2(15) . . . . ?
C27' C25' C26' F8' -58.3(12) . . . . ?
O2 C25' C26' F9' -41.9(17) . . . . ?
C28' C25' C26' F9' -177.5(18) . . . . ?
C27' C25' C26' F9' 70.0(18) . . . . ?
O2 C25' C27' F11' 56.1(13) . . . . ?
C28' C25' C27' F11' -176.2(14) . . . . ?
C26' C25' C27' F11' -57.9(14) . . . . ?
O2 C25' C27' F12' -61.4(12) . . . . ?
C28' C25' C27' F12' 66.3(15) . . . . ?
C26' C25' C27' F12' -175.4(11) . . . . ?
O2 C25' C27' F10' 178.7(11) . . . . ?
C28' C25' C27' F10' -53.6(17) . . . . ?
C26' C25' C27' F10' 64.7(14) . . . . ?
Mo O3 C29 C32 62.4(3) . . . . ?
Mo O3 C29 C31 -177.99(16) . . . . ?
Mo O3 C29 C30 -59.4(3) . . . . ?
O3 C29 C30 F13 49.4(3) . . . . ?
C32 C29 C30 F13 -75.4(2) . . . . ?
C31 C29 C30 F13 166.8(2) . . . . ?
O3 C29 C30 F15 169.59(19) . . . . ?
C32 C29 C30 F15 44.9(3) . . . . ?
C31 C29 C30 F15 -73.0(3) . . . . ?
O3 C29 C30 F14 -70.0(2) . . . . ?
C32 C29 C30 F14 165.3(2) . . . . ?
C31 C29 C30 F14 47.4(3) . . . . ?
O3 C29 C31 F16 50.1(3) . . . . ?
C32 C29 C31 F16 172.8(2) . . . . ?
C30 C29 C31 F16 -69.5(3) . . . . ?
O3 C29 C31 F18 -70.9(2) . . . . ?
C32 C29 C31 F18 51.8(3) . . . . ?
C30 C29 C31 F18 169.5(2) . . . . ?
O3 C29 C31 F17 171.04(18) . . . . ?
C32 C29 C31 F17 -66.3(3) . . . . ?
C30 C29 C31 F17 51.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.066

#=============================================================================
#  end of cif data for "oscar31" (compound 4)
#=============================================================================

#=============================================================================
#  end of combined cif data
#=============================================================================
####################################################################### 
# 
# 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_oscar07
_database_code_depnum_ccdc_archive 'CCDC 1499336'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 F18 Mo N2 O3'
_chemical_formula_weight         990.67

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'
F F 0.0727 0.0534 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.2300(6)
_cell_length_b                   12.6831(6)
_cell_length_c                   15.8296(10)
_cell_angle_alpha                101.495(5)
_cell_angle_beta                 110.382(6)
_cell_angle_gamma                95.857(4)
_cell_volume                     2034.68(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36004
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      75.6330

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03587
_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)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92647
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         76.23
_reflns_number_total             8408
_reflns_number_gt                7883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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.

 One C(CF3)2CH3 group and one CF3 group are disordered and were refined
 on two positions each.
;

_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)+(0.0763P)²+3.2856P] 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         8408
_refine_ls_number_parameters     569
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.083
_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
Mo Mo 0.43935(2) 0.238962(19) 0.734993(16) 0.02067(9) Uani 1 1 d . B .
N1 N 0.6868(3) 0.3128(2) 0.68410(19) 0.0250(5) Uani 1 1 d . . .
N2 N 0.4355(3) 0.4747(2) 0.8484(2) 0.0286(6) Uani 1 1 d . . .
O1 O 0.2654(2) 0.18284(19) 0.74629(17) 0.0274(5) Uani 1 1 d . . .
O2 O 0.5204(2) 0.1514(2) 0.81812(18) 0.0303(5) Uani 1 1 d . . .
C26 C 0.1981(3) 0.0042(3) 0.7569(3) 0.0460(10) Uani 1 1 d D . .
F1 F 0.1032(5) -0.0340(4) 0.6852(4) 0.0478(16) Uiso 0.493(9) 1 d PDU A 3
F2 F 0.1801(6) -0.0464(5) 0.8262(4) 0.0523(17) Uiso 0.493(9) 1 d PDU A 3
F3 F 0.3052(4) -0.0241(4) 0.7471(4) 0.0329(13) Uiso 0.493(9) 1 d PDU A 3
F1' F 0.1318(6) -0.0239(5) 0.6538(4) 0.0532(16) Uiso 0.507(9) 1 d PDU A 4
F2' F 0.1210(6) -0.0631(4) 0.7757(4) 0.0527(17) Uiso 0.507(9) 1 d PDU A 4
F3' F 0.3081(5) -0.0309(5) 0.7723(5) 0.0403(15) Uiso 0.507(9) 1 d PDU A 4
F4 F 0.0016(2) 0.1394(3) 0.6958(2) 0.0583(7) Uani 1 1 d . A .
F5 F 0.0911(2) 0.2618(2) 0.8259(2) 0.0589(8) Uani 1 1 d . A .
F6 F 0.0172(2) 0.0990(2) 0.8235(2) 0.0489(6) Uani 1 1 d . A .
F7 F 0.5400(3) 0.0230(2) 0.67366(16) 0.0490(6) Uani 1 1 d . . .
F8 F 0.7115(2) -0.0299(2) 0.75253(18) 0.0487(6) Uani 1 1 d . . .
F9 F 0.5288(2) -0.08943(18) 0.75601(17) 0.0440(5) Uani 1 1 d . . .
F10 F 0.5326(2) 0.0022(2) 0.92086(17) 0.0426(5) Uani 1 1 d . . .
F11 F 0.6776(3) 0.1462(2) 0.99884(15) 0.0458(6) Uani 1 1 d . . .
F12 F 0.7324(2) -0.0012(2) 0.94292(16) 0.0422(5) Uani 1 1 d . . .
C1 C 0.6073(3) 0.4306(3) 0.7890(2) 0.0232(6) Uani 1 1 d . . .
C2 C 0.6079(3) 0.3313(3) 0.7287(2) 0.0218(6) Uani 1 1 d . . .
C3 C 0.4924(3) 0.4091(3) 0.8055(2) 0.0235(6) Uani 1 1 d . . .
C4 C 0.6969(3) 0.5388(3) 0.8186(2) 0.0231(6) Uani 1 1 d . . .
C5 C 0.8019(3) 0.5686(3) 0.9048(2) 0.0249(6) Uani 1 1 d . . .
C6 C 0.8822(3) 0.6702(3) 0.9312(2) 0.0288(7) Uani 1 1 d . . .
H6 H 0.9525 0.6907 0.9898 0.035 Uiso 1 1 calc R . .
C7 C 0.8625(3) 0.7428(3) 0.8742(3) 0.0299(7) Uani 1 1 d . . .
C8 C 0.7584(3) 0.7110(3) 0.7888(3) 0.0302(7) Uani 1 1 d . . .
H8 H 0.7441 0.7593 0.7489 0.036 Uiso 1 1 calc R . .
C9 C 0.6746(3) 0.6106(3) 0.7600(2) 0.0272(7) Uani 1 1 d . . .
C10 C 0.8282(3) 0.4905(3) 0.9664(2) 0.0310(7) Uani 1 1 d . . .
H10A H 0.7466 0.4566 0.9676 0.046 Uiso 1 1 calc R . .
H10B H 0.8861 0.5306 1.0296 0.046 Uiso 1 1 calc R . .
H10C H 0.8689 0.4336 0.9420 0.046 Uiso 1 1 calc R . .
C11 C 0.9514(4) 0.8523(3) 0.9046(3) 0.0416(9) Uani 1 1 d . . .
H11A H 0.9251 0.8909 0.8552 0.062 Uiso 1 1 calc R . .
H11B H 1.0404 0.8411 0.9169 0.062 Uiso 1 1 calc R . .
H11C H 0.9464 0.8959 0.9614 0.062 Uiso 1 1 calc R . .
C12 C 0.5614(3) 0.5800(3) 0.6676(3) 0.0341(8) Uani 1 1 d . . .
H12A H 0.5481 0.6452 0.6436 0.051 Uiso 1 1 calc R . .
H12B H 0.4834 0.5506 0.6762 0.051 Uiso 1 1 calc R . .
H12C H 0.5792 0.5245 0.6232 0.051 Uiso 1 1 calc R . .
C13 C 0.6614(3) 0.2103(3) 0.6124(2) 0.0305(7) Uani 1 1 d . . .
H13A H 0.5751 0.1679 0.5993 0.037 Uiso 1 1 calc R . .
H13B H 0.7268 0.1654 0.6357 0.037 Uiso 1 1 calc R . .
C14 C 0.6663(4) 0.2342(3) 0.5228(3) 0.0378(8) Uani 1 1 d . . .
H14A H 0.6517 0.1642 0.4765 0.045 Uiso 1 1 calc R . .
H14B H 0.5958 0.2736 0.4968 0.045 Uiso 1 1 calc R . .
C15 C 0.7952(4) 0.3028(4) 0.5390(3) 0.0377(8) Uani 1 1 d . . .
H15 H 0.8647 0.2603 0.5623 0.045 Uiso 1 1 calc R . .
C16 C 0.8202(4) 0.4076(3) 0.6151(3) 0.0360(8) Uani 1 1 d . . .
H16A H 0.9072 0.4500 0.6300 0.043 Uiso 1 1 calc R . .
H16B H 0.7559 0.4533 0.5917 0.043 Uiso 1 1 calc R . .
C17 C 0.8119(3) 0.3828(3) 0.7033(2) 0.0289(7) Uani 1 1 d . . .
H17A H 0.8833 0.3452 0.7312 0.035 Uiso 1 1 calc R . .
H17B H 0.8224 0.4523 0.7490 0.035 Uiso 1 1 calc R . .
C18 C 0.7995(5) 0.3276(5) 0.4497(3) 0.0552(12) Uani 1 1 d . . .
H18A H 0.7847 0.2587 0.4033 0.083 Uiso 1 1 calc R . .
H18B H 0.8844 0.3705 0.4628 0.083 Uiso 1 1 calc R . .
H18C H 0.7321 0.3694 0.4256 0.083 Uiso 1 1 calc R . .
C19 C 0.3094(3) 0.4360(3) 0.8504(3) 0.0350(8) Uani 1 1 d . . .
H19A H 0.3167 0.4469 0.9159 0.042 Uiso 1 1 calc R . .
H19B H 0.2818 0.3566 0.8201 0.042 Uiso 1 1 calc R . .
C20 C 0.2083(3) 0.4972(3) 0.8005(3) 0.0353(8) Uani 1 1 d . . .
H20A H 0.1255 0.4724 0.8060 0.042 Uiso 1 1 calc R . .
H20B H 0.1941 0.4792 0.7335 0.042 Uiso 1 1 calc R . .
C21 C 0.2484(4) 0.6211(3) 0.8399(3) 0.0321(7) Uani 1 1 d . . .
H21 H 0.2532 0.6382 0.9056 0.038 Uiso 1 1 calc R . .
C22 C 0.3837(4) 0.6581(3) 0.8418(3) 0.0371(8) Uani 1 1 d . . .
H22A H 0.3797 0.6482 0.7772 0.044 Uiso 1 1 calc R . .
H22B H 0.4137 0.7369 0.8737 0.044 Uiso 1 1 calc R . .
C23 C 0.4800(3) 0.5932(3) 0.8921(3) 0.0340(8) Uani 1 1 d . . .
H23A H 0.5654 0.6169 0.8899 0.041 Uiso 1 1 calc R . .
H23B H 0.4900 0.6080 0.9582 0.041 Uiso 1 1 calc R . .
C24 C 0.1486(5) 0.6802(4) 0.7857(3) 0.0533(12) Uani 1 1 d . . .
H24A H 0.1373 0.6605 0.7199 0.080 Uiso 1 1 calc R . .
H24B H 0.1782 0.7595 0.8109 0.080 Uiso 1 1 calc R . .
H24C H 0.0659 0.6588 0.7914 0.080 Uiso 1 1 calc R . .
C25 C 0.2153(3) 0.1284(3) 0.7965(3) 0.0322(7) Uani 1 1 d . A .
C27 C 0.0805(4) 0.1563(3) 0.7840(3) 0.0400(9) Uani 1 1 d . . .
C28 C 0.2971(4) 0.1572(4) 0.9016(3) 0.0455(10) Uani 1 1 d . . .
H28A H 0.3817 0.1365 0.9115 0.068 Uiso 1 1 calc R A .
H28B H 0.2528 0.1174 0.9326 0.068 Uiso 1 1 calc R . .
H28C H 0.3088 0.2362 0.9275 0.068 Uiso 1 1 calc R . .
C29 C 0.6264(3) 0.0991(3) 0.8365(2) 0.0268(7) Uani 1 1 d . . .
C30 C 0.6012(4) -0.0010(3) 0.7545(3) 0.0346(8) Uani 1 1 d . . .
C31 C 0.6409(4) 0.0611(3) 0.9254(3) 0.0338(7) Uani 1 1 d . . .
C32 C 0.7534(3) 0.1745(3) 0.8553(3) 0.0337(7) Uani 1 1 d . . .
H32A H 0.7550 0.1868 0.7965 0.051 Uiso 1 1 calc R . .
H32B H 0.8265 0.1402 0.8840 0.051 Uiso 1 1 calc R . .
H32C H 0.7601 0.2447 0.8975 0.051 Uiso 1 1 calc R . .
O3 O 0.3516(2) 0.2228(2) 0.60442(18) 0.0364(6) Uani 1 1 d D . .
C33 C 0.2363(5) 0.2146(5) 0.5286(3) 0.0303(12) Uiso 0.693(5) 1 d PDU B 1
C34 C 0.2512(8) 0.1338(6) 0.4487(5) 0.048(3) Uiso 0.693(5) 1 d PDU B 1
F13 F 0.1535(8) 0.1173(8) 0.3673(5) 0.088(4) Uani 0.693(5) 1 d PDU B 1
F14 F 0.3573(3) 0.1704(5) 0.4322(3) 0.0583(13) Uani 0.693(5) 1 d PDU B 1
F15 F 0.2616(7) 0.0375(4) 0.4663(4) 0.093(2) Uani 0.693(5) 1 d PD B 1
C35 C 0.2267(7) 0.3272(7) 0.5061(5) 0.055(2) Uiso 0.693(5) 1 d PDU B 1
F16 F 0.1272(5) 0.3236(4) 0.4312(3) 0.0761(15) Uani 0.693(5) 1 d PD B 1
F17 F 0.2202(6) 0.3969(4) 0.5778(4) 0.0899(19) Uani 0.693(5) 1 d PD B 1
F18 F 0.3333(5) 0.3704(4) 0.4962(3) 0.0684(14) Uani 0.693(5) 1 d PD B 1
C36 C 0.1111(6) 0.1757(5) 0.5409(5) 0.0491(15) Uiso 0.693(5) 1 d PD B 1
H36A H 0.1145 0.1055 0.5578 0.074 Uiso 0.693(5) 1 calc PR B 1
H36B H 0.0373 0.1666 0.4824 0.074 Uiso 0.693(5) 1 calc PR B 1
H36C H 0.1013 0.2301 0.5903 0.074 Uiso 0.693(5) 1 calc PR B 1
C33' C 0.2359(8) 0.1764(8) 0.5288(6) 0.018(2) Uiso 0.307(5) 1 d PDU B 2
C34' C 0.2696(12) 0.1390(9) 0.4422(8) 0.029(4) Uiso 0.307(5) 1 d PDU B 2
F13' F 0.1603(12) 0.1112(9) 0.3656(9) 0.033(3) Uiso 0.307(5) 1 d PDU B 2
F14' F 0.3459(10) 0.2219(9) 0.4349(8) 0.055(3) Uiso 0.307(5) 1 d PDU B 2
F15' F 0.3395(10) 0.0589(8) 0.4591(7) 0.054(2) Uiso 0.307(5) 1 d PD B 2
C35' C 0.1716(11) 0.2783(10) 0.5205(8) 0.047(3) Uiso 0.307(5) 1 d PD B 2
F16' F 0.0644(10) 0.2561(9) 0.4457(7) 0.067(3) Uiso 0.307(5) 1 d PD B 2
F17' F 0.1418(11) 0.3125(9) 0.5942(7) 0.072(3) Uiso 0.307(5) 1 d PD B 2
F18' F 0.2515(11) 0.3602(10) 0.5161(8) 0.059(3) Uiso 0.307(5) 1 d PDU B 2
C36' C 0.1415(13) 0.0881(11) 0.5359(11) 0.048(3) Uiso 0.307(5) 1 d PD B 2
H36D H 0.1776 0.0210 0.5372 0.072 Uiso 0.307(5) 1 calc PR B 2
H36E H 0.0599 0.0735 0.4820 0.072 Uiso 0.307(5) 1 calc PR B 2
H36F H 0.1257 0.1125 0.5932 0.072 Uiso 0.307(5) 1 calc PR B 2


_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
Mo O3 1.912(3) . ?
Mo O2 1.936(2) . ?
Mo O1 2.089(2) . ?
Mo C3 2.138(3) . ?
Mo C2 2.166(3) . ?
N1 C2 1.323(4) . ?
N1 C13 1.474(4) . ?
N1 C17 1.481(4) . ?
N2 C3 1.322(4) . ?
N2 C19 1.465(4) . ?
N2 C23 1.476(4) . ?
O1 C25 1.371(4) . ?
O2 C29 1.392(4) . ?
C26 F1 1.221(6) . ?
C26 F2' 1.304(6) . ?
C26 F3' 1.315(6) . ?
C26 F3 1.339(6) . ?
C26 F2 1.437(6) . ?
C26 F1' 1.487(7) . ?
C26 C25 1.539(5) . ?
F4 C27 1.327(5) . ?
F5 C27 1.342(5) . ?
F6 C27 1.345(4) . ?
F7 C30 1.337(4) . ?
F8 C30 1.335(4) . ?
F9 C30 1.326(4) . ?
F10 C31 1.333(5) . ?
F11 C31 1.327(5) . ?
F12 C31 1.346(4) . ?
C1 C3 1.413(4) . ?
C1 C2 1.423(5) . ?
C1 C4 1.499(4) . ?
C4 C9 1.405(4) . ?
C4 C5 1.406(4) . ?
C5 C6 1.391(5) . ?
C5 C10 1.503(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.394(5) . ?
C7 C11 1.507(5) . ?
C8 C9 1.393(5) . ?
C9 C12 1.511(5) . ?
C13 C14 1.526(5) . ?
C14 C15 1.522(6) . ?
C15 C18 1.523(5) . ?
C15 C16 1.532(6) . ?
C16 C17 1.523(5) . ?
C19 C20 1.522(5) . ?
C20 C21 1.526(5) . ?
C21 C24 1.521(5) . ?
C21 C22 1.531(5) . ?
C22 C23 1.524(5) . ?
C25 C28 1.538(6) . ?
C25 C27 1.544(5) . ?
C29 C32 1.533(5) . ?
C29 C31 1.538(5) . ?
C29 C30 1.546(5) . ?
O3 C33' 1.395(9) . ?
O3 C33 1.403(5) . ?
C33 C36 1.531(7) . ?
C33 C34 1.531(8) . ?
C33 C35 1.545(9) . ?
C34 F15 1.312(8) . ?
C34 F13 1.330(8) . ?
C34 F14 1.363(8) . ?
C35 F16 1.304(8) . ?
C35 F17 1.321(8) . ?
C35 F18 1.338(9) . ?
C33' C36' 1.511(12) . ?
C33' C34' 1.545(12) . ?
C33' C35' 1.549(12) . ?
C34' F14' 1.336(12) . ?
C34' F13' 1.343(12) . ?
C34' F15' 1.359(11) . ?
C35' F16' 1.318(12) . ?
C35' F17' 1.326(12) . ?
C35' F18' 1.331(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo O2 138.64(11) . . ?
O3 Mo O1 90.61(10) . . ?
O2 Mo O1 87.78(9) . . ?
O3 Mo C3 109.43(12) . . ?
O2 Mo C3 110.72(11) . . ?
O1 Mo C3 105.91(11) . . ?
O3 Mo C2 89.09(11) . . ?
O2 Mo C2 100.55(10) . . ?
O1 Mo C2 167.65(11) . . ?
C3 Mo C2 62.71(12) . . ?
C2 N1 C13 121.1(3) . . ?
C2 N1 C17 126.5(3) . . ?
C13 N1 C17 112.1(3) . . ?
C3 N2 C19 121.5(3) . . ?
C3 N2 C23 127.0(3) . . ?
C19 N2 C23 111.4(3) . . ?
C25 O1 Mo 142.4(2) . . ?
C29 O2 Mo 137.9(2) . . ?
F1 C26 F2' 72.9(4) . . ?
F1 C26 F3' 122.5(5) . . ?
F2' C26 F3' 108.2(5) . . ?
F1 C26 F3 111.1(5) . . ?
F2' C26 F3 120.4(5) . . ?
F3' C26 F3 17.9(3) . . ?
F1 C26 F2 106.9(4) . . ?
F2' C26 F2 34.0(3) . . ?
F3' C26 F2 88.5(4) . . ?
F3 C26 F2 105.7(4) . . ?
F1 C26 F1' 27.9(3) . . ?
F2' C26 F1' 99.0(4) . . ?
F3' C26 F1' 105.1(5) . . ?
F3 C26 F1' 89.6(4) . . ?
F2 C26 F1' 131.9(4) . . ?
F1 C26 C25 114.4(4) . . ?
F2' C26 C25 119.4(4) . . ?
F3' C26 C25 113.5(4) . . ?
F3 C26 C25 112.1(3) . . ?
F2 C26 C25 106.0(4) . . ?
F1' C26 C25 109.8(4) . . ?
C3 C1 C2 104.3(3) . . ?
C3 C1 C4 126.8(3) . . ?
C2 C1 C4 128.5(3) . . ?
N1 C2 C1 128.2(3) . . ?
N1 C2 Mo 136.2(2) . . ?
C1 C2 Mo 95.5(2) . . ?
N2 C3 C1 130.9(3) . . ?
N2 C3 Mo 132.0(2) . . ?
C1 C3 Mo 97.1(2) . . ?
C9 C4 C5 120.2(3) . . ?
C9 C4 C1 119.6(3) . . ?
C5 C4 C1 120.2(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C10 120.7(3) . . ?
C4 C5 C10 120.3(3) . . ?
C5 C6 C7 121.9(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C11 121.3(3) . . ?
C6 C7 C11 120.7(3) . . ?
C9 C8 C7 122.1(3) . . ?
C8 C9 C4 118.8(3) . . ?
C8 C9 C12 120.4(3) . . ?
C4 C9 C12 120.7(3) . . ?
N1 C13 C14 110.8(3) . . ?
C15 C14 C13 112.0(3) . . ?
C14 C15 C18 112.0(3) . . ?
C14 C15 C16 108.6(3) . . ?
C18 C15 C16 111.9(4) . . ?
C17 C16 C15 111.8(3) . . ?
N1 C17 C16 111.7(3) . . ?
N2 C19 C20 110.9(3) . . ?
C19 C20 C21 112.4(3) . . ?
C24 C21 C20 111.1(4) . . ?
C24 C21 C22 112.7(3) . . ?
C20 C21 C22 109.3(3) . . ?
C23 C22 C21 111.5(3) . . ?
N2 C23 C22 110.7(3) . . ?
O1 C25 C28 114.7(3) . . ?
O1 C25 C26 109.0(3) . . ?
C28 C25 C26 108.8(3) . . ?
O1 C25 C27 108.2(3) . . ?
C28 C25 C27 107.9(3) . . ?
C26 C25 C27 108.1(3) . . ?
F4 C27 F5 107.4(3) . . ?
F4 C27 F6 106.1(3) . . ?
F5 C27 F6 105.0(3) . . ?
F4 C27 C25 114.0(3) . . ?
F5 C27 C25 110.6(3) . . ?
F6 C27 C25 113.1(3) . . ?
O2 C29 C32 113.4(3) . . ?
O2 C29 C31 106.4(3) . . ?
C32 C29 C31 107.5(3) . . ?
O2 C29 C30 109.9(3) . . ?
C32 C29 C30 109.6(3) . . ?
C31 C29 C30 109.9(3) . . ?
F9 C30 F8 106.8(3) . . ?
F9 C30 F7 106.8(3) . . ?
F8 C30 F7 107.4(3) . . ?
F9 C30 C29 114.0(3) . . ?
F8 C30 C29 111.6(3) . . ?
F7 C30 C29 110.0(3) . . ?
F11 C31 F10 107.5(3) . . ?
F11 C31 F12 106.9(3) . . ?
F10 C31 F12 107.0(3) . . ?
F11 C31 C29 110.9(3) . . ?
F10 C31 C29 113.5(3) . . ?
F12 C31 C29 110.7(3) . . ?
C33' O3 C33 20.0(4) . . ?
C33' O3 Mo 143.7(4) . . ?
C33 O3 Mo 149.2(3) . . ?
O3 C33 C36 116.1(4) . . ?
O3 C33 C34 103.5(5) . . ?
C36 C33 C34 110.7(5) . . ?
O3 C33 C35 109.8(5) . . ?
C36 C33 C35 106.7(5) . . ?
C34 C33 C35 109.9(5) . . ?
F15 C34 F13 106.9(7) . . ?
F15 C34 F14 108.0(7) . . ?
F13 C34 F14 104.3(7) . . ?
F15 C34 C33 111.5(6) . . ?
F13 C34 C33 113.9(7) . . ?
F14 C34 C33 111.8(5) . . ?
F16 C35 F17 109.4(6) . . ?
F16 C35 F18 108.3(6) . . ?
F17 C35 F18 105.0(7) . . ?
F16 C35 C33 113.2(6) . . ?
F17 C35 C33 108.8(6) . . ?
F18 C35 C33 111.8(6) . . ?
O3 C33' C36' 119.8(9) . . ?
O3 C33' C34' 107.6(7) . . ?
C36' C33' C34' 111.3(9) . . ?
O3 C33' C35' 100.5(7) . . ?
C36' C33' C35' 107.8(9) . . ?
C34' C33' C35' 108.9(8) . . ?
F14' C34' F13' 108.2(10) . . ?
F14' C34' F15' 107.6(11) . . ?
F13' C34' F15' 116.3(10) . . ?
F14' C34' C33' 109.4(9) . . ?
F13' C34' C33' 109.2(11) . . ?
F15' C34' C33' 106.0(9) . . ?
F16' C35' F17' 107.9(10) . . ?
F16' C35' F18' 108.4(11) . . ?
F17' C35' F18' 107.9(10) . . ?
F16' C35' C33' 111.4(9) . . ?
F17' C35' C33' 110.4(10) . . ?
F18' C35' C33' 110.7(10) . . ?

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 C25 150.5(4) . . . . ?
O2 Mo O1 C25 11.8(4) . . . . ?
C3 Mo O1 C25 -99.1(4) . . . . ?
C2 Mo O1 C25 -121.0(5) . . . . ?
O3 Mo O2 C29 65.0(4) . . . . ?
O1 Mo O2 C29 153.4(3) . . . . ?
C3 Mo O2 C29 -100.5(3) . . . . ?
C2 Mo O2 C29 -35.8(3) . . . . ?
C13 N1 C2 C1 -169.9(3) . . . . ?
C17 N1 C2 C1 15.7(5) . . . . ?
C13 N1 C2 Mo 6.3(5) . . . . ?
C17 N1 C2 Mo -168.1(2) . . . . ?
C3 C1 C2 N1 171.4(3) . . . . ?
C4 C1 C2 N1 -1.1(5) . . . . ?
C3 C1 C2 Mo -6.0(2) . . . . ?
C4 C1 C2 Mo -178.5(3) . . . . ?
O3 Mo C2 N1 -60.2(3) . . . . ?
O2 Mo C2 N1 79.3(3) . . . . ?
O1 Mo C2 N1 -148.9(4) . . . . ?
C3 Mo C2 N1 -172.7(4) . . . . ?
O3 Mo C2 C1 116.81(19) . . . . ?
O2 Mo C2 C1 -103.68(19) . . . . ?
O1 Mo C2 C1 28.1(6) . . . . ?
C3 Mo C2 C1 4.32(17) . . . . ?
C19 N2 C3 C1 174.7(3) . . . . ?
C23 N2 C3 C1 0.0(6) . . . . ?
C19 N2 C3 Mo -3.0(5) . . . . ?
C23 N2 C3 Mo -177.6(3) . . . . ?
C2 C1 C3 N2 -172.1(3) . . . . ?
C4 C1 C3 N2 0.5(6) . . . . ?
C2 C1 C3 Mo 6.1(2) . . . . ?
C4 C1 C3 Mo 178.8(3) . . . . ?
O3 Mo C3 N2 95.4(3) . . . . ?
O2 Mo C3 N2 -94.7(3) . . . . ?
O1 Mo C3 N2 -1.0(3) . . . . ?
C2 Mo C3 N2 173.8(4) . . . . ?
O3 Mo C3 C1 -82.8(2) . . . . ?
O2 Mo C3 C1 87.1(2) . . . . ?
O1 Mo C3 C1 -179.21(18) . . . . ?
C2 Mo C3 C1 -4.36(18) . . . . ?
C3 C1 C4 C9 -88.4(4) . . . . ?
C2 C1 C4 C9 82.5(4) . . . . ?
C3 C1 C4 C5 91.1(4) . . . . ?
C2 C1 C4 C5 -98.0(4) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
C1 C4 C5 C6 -178.9(3) . . . . ?
C9 C4 C5 C10 -178.2(3) . . . . ?
C1 C4 C5 C10 2.4(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C10 C5 C6 C7 178.0(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C11 -179.9(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C11 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C4 -0.8(5) . . . . ?
C7 C8 C9 C12 178.9(3) . . . . ?
C5 C4 C9 C8 0.2(5) . . . . ?
C1 C4 C9 C8 179.7(3) . . . . ?
C5 C4 C9 C12 -179.4(3) . . . . ?
C1 C4 C9 C12 0.0(5) . . . . ?
C2 N1 C13 C14 128.6(3) . . . . ?
C17 N1 C13 C14 -56.2(4) . . . . ?
N1 C13 C14 C15 57.1(4) . . . . ?
C13 C14 C15 C18 -179.5(4) . . . . ?
C13 C14 C15 C16 -55.4(4) . . . . ?
C14 C15 C16 C17 54.2(4) . . . . ?
C18 C15 C16 C17 178.3(3) . . . . ?
C2 N1 C17 C16 -129.5(3) . . . . ?
C13 N1 C17 C16 55.7(4) . . . . ?
C15 C16 C17 N1 -55.0(4) . . . . ?
C3 N2 C19 C20 -116.9(4) . . . . ?
C23 N2 C19 C20 58.5(4) . . . . ?
N2 C19 C20 C21 -55.7(4) . . . . ?
C19 C20 C21 C24 177.3(3) . . . . ?
C19 C20 C21 C22 52.4(4) . . . . ?
C24 C21 C22 C23 -176.9(3) . . . . ?
C20 C21 C22 C23 -52.9(4) . . . . ?
C3 N2 C23 C22 115.7(4) . . . . ?
C19 N2 C23 C22 -59.4(4) . . . . ?
C21 C22 C23 N2 56.9(4) . . . . ?
Mo O1 C25 C28 39.0(5) . . . . ?
Mo O1 C25 C26 -83.2(4) . . . . ?
Mo O1 C25 C27 159.4(3) . . . . ?
F1 C26 C25 O1 -77.9(5) . . . . ?
F2' C26 C25 O1 -161.4(4) . . . . ?
F3' C26 C25 O1 69.2(5) . . . . ?
F3 C26 C25 O1 49.8(5) . . . . ?
F2 C26 C25 O1 164.6(4) . . . . ?
F1' C26 C25 O1 -48.1(4) . . . . ?
F1 C26 C25 C28 156.4(5) . . . . ?
F2' C26 C25 C28 72.9(5) . . . . ?
F3' C26 C25 C28 -56.5(6) . . . . ?
F3 C26 C25 C28 -75.9(5) . . . . ?
F2 C26 C25 C28 38.9(4) . . . . ?
F1' C26 C25 C28 -173.8(4) . . . . ?
F1 C26 C25 C27 39.4(6) . . . . ?
F2' C26 C25 C27 -44.0(6) . . . . ?
F3' C26 C25 C27 -173.5(5) . . . . ?
F3 C26 C25 C27 167.1(4) . . . . ?
F2 C26 C25 C27 -78.0(4) . . . . ?
F1' C26 C25 C27 69.2(4) . . . . ?
O1 C25 C27 F4 52.7(4) . . . . ?
C28 C25 C27 F4 177.3(3) . . . . ?
C26 C25 C27 F4 -65.1(4) . . . . ?
O1 C25 C27 F5 -68.4(4) . . . . ?
C28 C25 C27 F5 56.2(4) . . . . ?
C26 C25 C27 F5 173.8(3) . . . . ?
O1 C25 C27 F6 174.1(3) . . . . ?
C28 C25 C27 F6 -61.3(4) . . . . ?
C26 C25 C27 F6 56.3(5) . . . . ?
Mo O2 C29 C32 52.8(4) . . . . ?
Mo O2 C29 C31 170.8(3) . . . . ?
Mo O2 C29 C30 -70.2(4) . . . . ?
O2 C29 C30 F9 -80.9(4) . . . . ?
C32 C29 C30 F9 153.9(3) . . . . ?
C31 C29 C30 F9 35.9(4) . . . . ?
O2 C29 C30 F8 158.1(3) . . . . ?
C32 C29 C30 F8 32.9(4) . . . . ?
C31 C29 C30 F8 -85.1(4) . . . . ?
O2 C29 C30 F7 39.0(4) . . . . ?
C32 C29 C30 F7 -86.2(3) . . . . ?
C31 C29 C30 F7 155.8(3) . . . . ?
O2 C29 C31 F11 -68.4(4) . . . . ?
C32 C29 C31 F11 53.4(4) . . . . ?
C30 C29 C31 F11 172.7(3) . . . . ?
O2 C29 C31 F10 52.8(4) . . . . ?
C32 C29 C31 F10 174.6(3) . . . . ?
C30 C29 C31 F10 -66.2(4) . . . . ?
O2 C29 C31 F12 173.1(3) . . . . ?
C32 C29 C31 F12 -65.1(4) . . . . ?
C30 C29 C31 F12 54.2(4) . . . . ?
O2 Mo O3 C33' 73.4(8) . . . . ?
O1 Mo O3 C33' -14.0(8) . . . . ?
C3 Mo O3 C33' -121.1(8) . . . . ?
C2 Mo O3 C33' 178.4(8) . . . . ?
O2 Mo O3 C33 108.6(6) . . . . ?
O1 Mo O3 C33 21.2(6) . . . . ?
C3 Mo O3 C33 -85.9(6) . . . . ?
C2 Mo O3 C33 -146.4(6) . . . . ?
C33' O3 C33 C36 66.8(13) . . . . ?
Mo O3 C33 C36 -22.8(9) . . . . ?
C33' O3 C33 C34 -54.7(13) . . . . ?
Mo O3 C33 C34 -144.3(5) . . . . ?
C33' O3 C33 C35 -172.0(15) . . . . ?
Mo O3 C33 C35 98.3(6) . . . . ?
O3 C33 C34 F15 61.8(7) . . . . ?
C36 C33 C34 F15 -63.3(8) . . . . ?
C35 C33 C34 F15 179.1(6) . . . . ?
O3 C33 C34 F13 -177.1(7) . . . . ?
C36 C33 C34 F13 57.8(9) . . . . ?
C35 C33 C34 F13 -59.8(9) . . . . ?
O3 C33 C34 F14 -59.2(6) . . . . ?
C36 C33 C34 F14 175.7(6) . . . . ?
C35 C33 C34 F14 58.0(7) . . . . ?
O3 C33 C35 F16 174.4(5) . . . . ?
C36 C33 C35 F16 -58.9(7) . . . . ?
C34 C33 C35 F16 61.2(7) . . . . ?
O3 C33 C35 F17 -63.7(7) . . . . ?
C36 C33 C35 F17 62.9(7) . . . . ?
C34 C33 C35 F17 -177.0(6) . . . . ?
O3 C33 C35 F18 51.8(7) . . . . ?
C36 C33 C35 F18 178.4(5) . . . . ?
C34 C33 C35 F18 -61.5(7) . . . . ?
C33 O3 C33' C36' -135.7(18) . . . . ?
Mo O3 C33' C36' -15.7(14) . . . . ?
C33 O3 C33' C34' 95.9(15) . . . . ?
Mo O3 C33' C34' -144.1(6) . . . . ?
C33 O3 C33' C35' -18.0(11) . . . . ?
Mo O3 C33' C35' 102.0(8) . . . . ?
O3 C33' C34' F14' -51.3(11) . . . . ?
C36' C33' C34' F14' 175.6(10) . . . . ?
C35' C33' C34' F14' 56.9(11) . . . . ?
O3 C33' C34' F13' -169.6(8) . . . . ?
C36' C33' C34' F13' 57.4(12) . . . . ?
C35' C33' C34' F13' -61.4(11) . . . . ?
O3 C33' C34' F15' 64.5(11) . . . . ?
C36' C33' C34' F15' -68.6(12) . . . . ?
C35' C33' C34' F15' 172.6(9) . . . . ?
O3 C33' C35' F16' 173.2(9) . . . . ?
C36' C33' C35' F16' -60.6(12) . . . . ?
C34' C33' C35' F16' 60.3(12) . . . . ?
O3 C33' C35' F17' -67.0(10) . . . . ?
C36' C33' C35' F17' 59.2(12) . . . . ?
C34' C33' C35' F17' -179.9(9) . . . . ?
O3 C33' C35' F18' 52.5(10) . . . . ?
C36' C33' C35' F18' 178.6(10) . . . . ?
C34' C33' C35' F18' -60.4(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.095
