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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MJNP39
_database_code_depnum_ccdc_archive 'CCDC 1476035'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 Mo N2 O6'
_chemical_formula_sum            'C38 H60 Mo N2 O6'
_chemical_formula_weight         736.82

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.2606(7)
_cell_length_b                   6.7476(3)
_cell_length_c                   19.2173(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.6167(18)
_cell_angle_gamma                90
_cell_volume                     1965.67(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8005
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.377
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16638
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5729
_reflns_number_gt                5160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The structure could not be solved by direct methods in P 2/c, but in
 the non-centrosymmetric space group P c. After completion of the molecule a
 two-fold rotation axis could be detected. Refinement by full-matrix
 least-squares techniques against F² in the centric space group P 2/c after
 an appropriate shift of the origin.
 
 The tert. butyl groups bonded to the phenyl rings are disordered over two
 orientations and refined with site occupation factors of 0.514(3) and
 0.486(3), respectively. The C-C bonds in these groups were restrained
 to 1.53 Å (DFIX instruction of SHELXL), and the same anisotropic
 displacement parameters were used for these disordered atoms whose
 positions are close together (EADP instruction of SHELXL). The H atoms of
 the tert. butyl groups were included with idealized geometries
 with tetrahedral angles and C-H distances of 0.98 Å (AFIX 137 of SHELXL),
 but enabling rotation around the C-C bond, with their isotropic displacement
 parameters fixed to 1.2 times Ueq of the C atom they are bonded to.
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with approximately tetrahedral angles and C-H distances of 0.99 Å
 (AFIX 23 of SHELXL).
 
 The H atoms of the phenyl ring were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for these H atoms (AFIX 43 of SHELXL).
 
 The H atom H17 was put at the external bisector of the N-C-C angle
 at a C-H distance of 0.95 Å but the individual isotropic displacement
 parameter was free to refine (AFIX 43 of SHELXL).
 
 The H atoms of the methyl group C104 were refined with a common isotropic
 displacement parameter and idealized geometries with tetrahedral angles,
 enabling rotation around the O-C bond, and C-H distances of 0.98 Å
 (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT171_MJNP39              
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 6 Report
RESPONSE:
 The tert. butyl groups bonded to the phenyl rings are disordered over two
 orientations and refined with site occupation factors of 0.514(3) and
 0.486(3), respectively. The C-C bonds in these groups were restrained
 to 1.53A (DFIX instruction of SHELXL), and the same anisotropic
 displacement parameters were used for these disordered atoms whose
 positions are close together (EADP instruction of SHELXL). 
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
;
_vrf_PLAT172_MJNP39              
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ....... 1 Report
RESPONSE: see above.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.9021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5729
_refine_ls_number_parameters     269
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.072
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.60377(2) 0.7500 0.01515(6) Uani 1 2 d S T P . .
O1 O 0.49566(7) 0.45451(16) 0.82143(6) 0.0251(2) Uani 1 1 d . . . . .
O11 O 0.62816(7) 0.65191(16) 0.76761(5) 0.0198(2) Uani 1 1 d . . . . .
C11 C 0.68900(10) 0.6949(2) 0.72439(8) 0.0212(3) Uani 1 1 d . . . . .
C12 C 0.77415(10) 0.6068(3) 0.73547(8) 0.0261(3) Uani 1 1 d D . . . .
C13 C 0.83483(12) 0.6641(3) 0.68994(9) 0.0338(4) Uani 1 1 d . . . . .
H13 H 0.8919 0.6061 0.6966 0.043(4) Uiso 1 1 calc R U . . .
C14 C 0.81742(13) 0.8014(4) 0.63501(10) 0.0430(5) Uani 1 1 d D . . . .
C15 C 0.73450(14) 0.8851(3) 0.62668(10) 0.0415(5) Uani 1 1 d . . . . .
H15 H 0.7207 0.9806 0.5908 0.043(4) Uiso 1 1 calc R U . . .
C16 C 0.66937(12) 0.8326(3) 0.67014(9) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.58470(12) 0.9313(2) 0.65575(8) 0.0261(3) Uani 1 1 d . . . . .
H17 H 0.5830 1.0468 0.6273 0.031(5) Uiso 1 1 calc R . . . .
N1 N 0.51180(9) 0.87770(17) 0.67769(6) 0.0199(3) Uani 1 1 d . . . . .
C101 C 0.43398(12) 1.0014(2) 0.65232(8) 0.0232(3) Uani 1 1 d . . . . .
H101 H 0.4469 1.1417 0.6647 0.023(3) Uiso 1 1 calc R U . . .
H102 H 0.3830 0.9596 0.6763 0.023(3) Uiso 1 1 calc R U . . .
C102 C 0.40958(13) 0.9845(2) 0.57283(8) 0.0271(3) Uani 1 1 d . . . . .
H103 H 0.3545 1.0593 0.5591 0.035(4) Uiso 1 1 calc R U . . .
H104 H 0.4569 1.0453 0.5488 0.035(4) Uiso 1 1 calc R U . . .
C103 C 0.39678(19) 0.7711(3) 0.54898(9) 0.0491(6) Uani 1 1 d . . . . .
H105 H 0.4529 0.6975 0.5595 0.114(9) Uiso 1 1 calc R U . . .
H106 H 0.3518 0.7070 0.5747 0.114(9) Uiso 1 1 calc R U . . .
O10 O 0.36963(11) 0.7649(2) 0.47698(6) 0.0435(4) Uani 1 1 d . . . . .
C104 C 0.35279(18) 0.5699(3) 0.45137(10) 0.0475(6) Uani 1 1 d . . . . .
H107 H 0.3097 0.5059 0.4781 0.085(6) Uiso 1 1 calc R U . . .
H108 H 0.4078 0.4936 0.4566 0.085(6) Uiso 1 1 calc R U . . .
H109 H 0.3292 0.5755 0.4018 0.085(6) Uiso 1 1 calc R U . . .
C31 C 0.7997(3) 0.4838(5) 0.80178(15) 0.0279(8) Uani 0.514(3) 1 d D . P A 1
C32 C 0.8939(3) 0.4088(8) 0.7976(5) 0.0347(11) Uani 0.514(3) 1 d D . P A 1
H321 H 0.9341 0.5221 0.7973 0.042 Uiso 0.514(3) 1 calc R U P A 1
H322 H 0.8954 0.3318 0.7545 0.042 Uiso 0.514(3) 1 calc R U P A 1
H323 H 0.9123 0.3247 0.8382 0.042 Uiso 0.514(3) 1 calc R U P A 1
C33 C 0.8023(3) 0.6188(8) 0.86607(17) 0.0407(11) Uani 0.514(3) 1 d D . P A 1
H331 H 0.7435 0.6750 0.8687 0.049 Uiso 0.514(3) 1 calc R U P A 1
H332 H 0.8447 0.7261 0.8621 0.049 Uiso 0.514(3) 1 calc R U P A 1
H333 H 0.8203 0.5414 0.9085 0.049 Uiso 0.514(3) 1 calc R U P A 1
C34 C 0.7351(2) 0.3120(6) 0.8062(2) 0.0395(10) Uani 0.514(3) 1 d D . P A 1
H341 H 0.7280 0.2401 0.7616 0.047 Uiso 0.514(3) 1 calc R U P A 1
H342 H 0.6778 0.3640 0.8160 0.047 Uiso 0.514(3) 1 calc R U P A 1
H343 H 0.7582 0.2217 0.8439 0.047 Uiso 0.514(3) 1 calc R U P A 1
C35 C 0.8867(3) 0.8265(7) 0.5832(2) 0.0391(10) Uani 0.514(3) 1 d D . P A 1
C36 C 0.8480(5) 0.9561(10) 0.5217(3) 0.0655(15) Uani 0.514(3) 1 d D . P A 1
H361 H 0.8243 1.0784 0.5397 0.079 Uiso 0.514(3) 1 calc R U P A 1
H362 H 0.8006 0.8838 0.4937 0.079 Uiso 0.514(3) 1 calc R U P A 1
H363 H 0.8944 0.9890 0.4923 0.079 Uiso 0.514(3) 1 calc R U P A 1
C37 C 0.9544(4) 0.9648(10) 0.6242(4) 0.0489(13) Uani 0.514(3) 1 d D . P A 1
H371 H 0.9838 0.8944 0.6650 0.059 Uiso 0.514(3) 1 calc R U P A 1
H372 H 0.9241 1.0818 0.6399 0.059 Uiso 0.514(3) 1 calc R U P A 1
H373 H 0.9983 1.0064 0.5938 0.059 Uiso 0.514(3) 1 calc R U P A 1
C38 C 0.9194(4) 0.6293(6) 0.5558(3) 0.0330(8) Uani 0.514(3) 1 d D . P A 1
H381 H 0.8698 0.5585 0.5300 0.040 Uiso 0.514(3) 1 calc R U P A 1
H382 H 0.9448 0.5482 0.5954 0.040 Uiso 0.514(3) 1 calc R U P A 1
H383 H 0.9645 0.6555 0.5246 0.040 Uiso 0.514(3) 1 calc R U P A 1
C41 C 0.7971(3) 0.4295(5) 0.78495(16) 0.0279(8) Uani 0.486(3) 1 d D . P A 2
C42 C 0.8905(3) 0.3413(9) 0.7907(5) 0.0347(11) Uani 0.486(3) 1 d D . P A 2
H421 H 0.8961 0.2374 0.8265 0.042 Uiso 0.486(3) 1 calc R U P A 2
H422 H 0.9339 0.4458 0.8037 0.042 Uiso 0.486(3) 1 calc R U P A 2
H423 H 0.9010 0.2845 0.7455 0.042 Uiso 0.486(3) 1 calc R U P A 2
C43 C 0.7829(3) 0.4843(9) 0.86030(18) 0.0449(12) Uani 0.486(3) 1 d D . P A 2
H431 H 0.8182 0.6015 0.8750 0.054 Uiso 0.486(3) 1 calc R U P A 2
H432 H 0.8010 0.3732 0.8915 0.054 Uiso 0.486(3) 1 calc R U P A 2
H433 H 0.7203 0.5131 0.8625 0.054 Uiso 0.486(3) 1 calc R U P A 2
C44 C 0.7392(3) 0.2505(6) 0.7616(3) 0.0390(10) Uani 0.486(3) 1 d D . P A 2
H441 H 0.6770 0.2861 0.7615 0.047 Uiso 0.486(3) 1 calc R U P A 2
H442 H 0.7536 0.1402 0.7941 0.047 Uiso 0.486(3) 1 calc R U P A 2
H443 H 0.7502 0.2108 0.7143 0.047 Uiso 0.486(3) 1 calc R U P A 2
C45 C 0.8928(3) 0.8808(8) 0.5957(3) 0.0391(10) Uani 0.486(3) 1 d D . P A 2
C46 C 0.8646(5) 1.0414(10) 0.5412(4) 0.0655(15) Uani 0.486(3) 1 d D . P A 2
H461 H 0.9132 1.0684 0.5134 0.079 Uiso 0.486(3) 1 calc R U P A 2
H462 H 0.8496 1.1629 0.5652 0.079 Uiso 0.486(3) 1 calc R U P A 2
H463 H 0.8130 0.9957 0.5103 0.079 Uiso 0.486(3) 1 calc R U P A 2
C47 C 0.9796(4) 0.9205(12) 0.6426(4) 0.0489(13) Uani 0.486(3) 1 d D . P A 2
H471 H 0.9726 1.0369 0.6719 0.059 Uiso 0.486(3) 1 calc R U P A 2
H472 H 1.0268 0.9448 0.6132 0.059 Uiso 0.486(3) 1 calc R U P A 2
H473 H 0.9946 0.8050 0.6725 0.059 Uiso 0.486(3) 1 calc R U P A 2
C48 C 0.9214(5) 0.7051(7) 0.5529(4) 0.0330(8) Uani 0.486(3) 1 d D . P A 2
H481 H 0.9433 0.5982 0.5848 0.040 Uiso 0.486(3) 1 calc R U P A 2
H482 H 0.9682 0.7476 0.5254 0.040 Uiso 0.486(3) 1 calc R U P A 2
H483 H 0.8708 0.6574 0.5213 0.040 Uiso 0.486(3) 1 calc R U P A 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
Mo1 O1 1.7099(11) . yes
Mo1 O11 1.9729(11) . yes
Mo1 N1 2.3319(12) . yes
O11 C11 1.3469(17) . yes
C11 C16 1.403(2) . ?
C11 C12 1.423(2) . ?
C12 C13 1.400(2) . ?
C12 C31 1.533(3) . ?
C12 C41 1.543(3) . ?
C13 C14 1.406(3) . ?
C13 H13 0.95 . ?
C14 C15 1.378(3) . ?
C14 C35 1.542(3) . ?
C14 C45 1.543(3) . ?
C15 C16 1.415(2) . ?
C15 H15 0.95 . ?
C16 C17 1.452(3) . ?
C17 N1 1.286(2) . yes
C17 H17 0.95 . ?
N1 C101 1.487(2) . yes
C101 C102 1.534(2) . ?
C101 H101 0.99 . ?
C101 H102 0.99 . ?
C102 C103 1.517(2) . ?
C102 H103 0.99 . ?
C102 H104 0.99 . ?
C103 O10 1.398(2) . ?
C103 H105 0.99 . ?
C103 H106 0.99 . ?
O10 C104 1.418(2) . ?
C104 H107 0.98 . ?
C104 H108 0.98 . ?
C104 H109 0.98 . ?
C31 C34 1.530(3) . ?
C31 C33 1.532(3) . ?
C31 C32 1.535(3) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C35 C36 1.534(3) . ?
C35 C38 1.535(3) . ?
C35 C37 1.540(3) . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C41 C44 1.532(3) . ?
C41 C43 1.534(3) . ?
C41 C42 1.537(3) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C45 C46 1.533(3) . ?
C45 C48 1.534(3) . ?
C45 C47 1.537(3) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?

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 Mo1 N1 163.34(5) . . yes
O11 Mo1 O11 161.05(6) . 4_657 yes
O1 Mo1 O1 107.83(8) . 4_657 yes
N1 Mo1 N1 75.13(6) . 4_657 yes
O1 Mo1 O11 95.08(5) . . ?
O1 Mo1 O11 96.05(5) . 4_657 ?
O1 Mo1 N1 88.61(5) . 4_657 ?
O11 Mo1 N1 84.85(5) . 4_657 ?
O11 Mo1 N1 80.13(5) . . ?
C11 O11 Mo1 132.06(10) . . yes
O11 C11 C16 119.84(14) . . ?
O11 C11 C12 120.02(14) . . ?
C16 C11 C12 120.10(14) . . ?
C13 C12 C11 116.70(15) . . ?
C13 C12 C31 123.1(2) . . ?
C11 C12 C31 119.4(2) . . ?
C13 C12 C41 118.7(2) . . ?
C11 C12 C41 123.7(2) . . ?
C12 C13 C14 124.74(17) . . ?
C12 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C15 C14 C13 116.65(15) . . ?
C15 C14 C35 124.6(3) . . ?
C13 C14 C35 118.2(3) . . ?
C15 C14 C45 121.8(3) . . ?
C13 C14 C45 120.6(3) . . ?
C14 C15 C16 121.80(19) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 120.00(17) . . ?
C11 C16 C17 123.69(14) . . ?
C15 C16 C17 116.30(16) . . ?
N1 C17 C16 126.38(15) . . yes
N1 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
C17 N1 C101 115.02(13) . . yes
C17 N1 Mo1 123.18(11) . . yes
C101 N1 Mo1 121.79(10) . . yes
N1 C101 C102 112.18(13) . . ?
N1 C101 H101 109.2 . . ?
C102 C101 H101 109.2 . . ?
N1 C101 H102 109.2 . . ?
C102 C101 H102 109.2 . . ?
H101 C101 H102 107.9 . . ?
C103 C102 C101 112.31(13) . . ?
C103 C102 H103 109.1 . . ?
C101 C102 H103 109.1 . . ?
C103 C102 H104 109.1 . . ?
C101 C102 H104 109.1 . . ?
H103 C102 H104 107.9 . . ?
O10 C103 C102 109.90(15) . . ?
O10 C103 H105 109.7 . . ?
C102 C103 H105 109.7 . . ?
O10 C103 H106 109.7 . . ?
C102 C103 H106 109.7 . . ?
H105 C103 H106 108.2 . . ?
C103 O10 C104 113.10(15) . . ?
O10 C104 H107 109.5 . . ?
O10 C104 H108 109.5 . . ?
H107 C104 H108 109.5 . . ?
O10 C104 H109 109.5 . . ?
H107 C104 H109 109.5 . . ?
H108 C104 H109 109.5 . . ?
C34 C31 C33 111.3(3) . . ?
C34 C31 C12 110.7(3) . . ?
C33 C31 C12 109.2(3) . . ?
C34 C31 C32 111.5(3) . . ?
C33 C31 C32 107.5(4) . . ?
C12 C31 C32 106.5(4) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C36 C35 C38 110.0(4) . . ?
C36 C35 C37 103.0(4) . . ?
C38 C35 C37 118.3(5) . . ?
C36 C35 C14 109.2(4) . . ?
C38 C35 C14 113.6(4) . . ?
C37 C35 C14 101.9(4) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C44 C41 C43 109.1(4) . . ?
C44 C41 C42 102.3(3) . . ?
C43 C41 C42 104.9(4) . . ?
C44 C41 C12 110.4(3) . . ?
C43 C41 C12 110.4(3) . . ?
C42 C41 C12 119.2(4) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C46 C45 C48 104.8(5) . . ?
C46 C45 C47 115.6(5) . . ?
C48 C45 C47 99.8(6) . . ?
C46 C45 C14 114.5(4) . . ?
C48 C45 C14 105.5(4) . . ?
C47 C45 C14 114.4(4) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?

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
Mo1 O11 C11 C16 42.5(2) . . . . ?
Mo1 O11 C11 C12 -139.93(12) . . . . ?
O11 C11 C12 C13 -177.77(14) . . . . ?
C16 C11 C12 C13 -0.3(2) . . . . ?
O11 C11 C12 C31 -7.5(3) . . . . ?
C16 C11 C12 C31 170.0(2) . . . . ?
O11 C11 C12 C41 13.3(3) . . . . ?
C16 C11 C12 C41 -169.2(2) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C31 C12 C13 C14 -169.6(2) . . . . ?
C41 C12 C13 C14 169.7(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C13 C14 C35 -171.5(3) . . . . ?
C12 C13 C14 C45 169.8(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C35 C14 C15 C16 170.2(3) . . . . ?
C45 C14 C15 C16 -170.4(3) . . . . ?
O11 C11 C16 C15 177.05(16) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
O11 C11 C16 C17 -1.7(2) . . . . ?
C12 C11 C16 C17 -179.19(15) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C14 C15 C16 C17 -179.86(19) . . . . ?
C11 C16 C17 N1 -17.2(3) . . . . ?
C15 C16 C17 N1 164.05(17) . . . . ?
C16 C17 N1 C101 -177.42(15) . . . . ?
C16 C17 N1 Mo1 1.4(2) . . . . ?
C17 N1 C101 C102 65.70(17) . . . . ?
Mo1 N1 C101 C102 -113.10(12) . . . . ?
N1 C101 C102 C103 53.7(2) . . . . ?
C101 C102 C103 O10 176.51(18) . . . . ?
C102 C103 O10 C104 -177.6(2) . . . . ?
C13 C12 C31 C34 -132.4(3) . . . . ?
C11 C12 C31 C34 58.1(3) . . . . ?
C13 C12 C31 C33 104.8(3) . . . . ?
C11 C12 C31 C33 -64.7(3) . . . . ?
C13 C12 C31 C32 -11.0(4) . . . . ?
C11 C12 C31 C32 179.4(3) . . . . ?
C15 C14 C35 C36 -0.6(5) . . . . ?
C13 C14 C35 C36 170.9(3) . . . . ?
C15 C14 C35 C38 -123.7(5) . . . . ?
C13 C14 C35 C38 47.7(5) . . . . ?
C15 C14 C35 C37 107.9(5) . . . . ?
C13 C14 C35 C37 -80.7(4) . . . . ?
C13 C12 C41 C44 -109.0(3) . . . . ?
C11 C12 C41 C44 59.7(3) . . . . ?
C13 C12 C41 C43 130.3(3) . . . . ?
C11 C12 C41 C43 -60.9(4) . . . . ?
C13 C12 C41 C42 8.9(5) . . . . ?
C11 C12 C41 C42 177.7(4) . . . . ?
C15 C14 C45 C46 -6.7(5) . . . . ?
C13 C14 C45 C46 -175.4(4) . . . . ?
C15 C14 C45 C48 -121.5(5) . . . . ?
C13 C14 C45 C48 69.9(5) . . . . ?
C15 C14 C45 C47 129.9(5) . . . . ?
C13 C14 C45 C47 -38.7(6) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NZLS7
_database_code_depnum_ccdc_archive 'CCDC 1476036'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Mo N2 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H58 Mo N4 O4'
_chemical_formula_weight         826.90

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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4021(18)
_cell_length_b                   15.8934(17)
_cell_length_c                   18.927(2)
_cell_angle_alpha                82.417(6)
_cell_angle_beta                 81.517(5)
_cell_angle_gamma                75.416(5)
_cell_volume                     4413.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.342
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57224
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17329
_reflns_number_gt                12216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The asymmetric unit consists of two formula units. Two of the four
 acetonitrile solvent molecules lying around a center of symmetry are
 disordered over two orientations each and were refined with site occupation
 factors of 0.613(5) and 0.387(5) The C-N bonds and the C-C bonds in these
 disordered solvent molecules were restrained to 1.14 and 1.45 Å
 (DFIX of SHELXL), respectively. The other non-hydrogen atoms were refined
 with anisotropic displacement parameters without any constraints.
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL).
 The H atoms of the N=CH double bonds were put at the external bisectors of
 the N-C-C angles at C-H distances of 0.95 Å. The isotropic displacement
 parameters were defined together with those of the adjacent rings
 (AFIX 43 of SHELXL).
 
 The H atoms of the tert-butyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with tetrahedral angles, staggered conformation, and C-H distances
 of 0.98 Å (AFIX 33 of SHELXL).
 
 The H atoms of the methyl groups of the solvent molecules were refined with
 one common isotropic displacement parameter and idealized geometries with
 tetrahedral angles, enabling rotation around the C-C bond, and C-H distances
 of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT172_NZLS7               
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ....... 2 Report
RESPONSE:
 The asymmetric unit consists of two formula units. Two of the four
 acetonitrile solvent molecules lying around a center of symmetry are
 disordered over two orientations each and were refined with site occupation
 factors of 0.613(5) and 0.387(5) The C-N bonds and the C-C bonds in these
 disordered solvent molecules were restrained to 1.14A and 1.45A,
 resp. (DFIX of SHELXL). The other non-hydrogen atoms were refined
 with anisotropic displacement parameters without any constraints.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.5899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17329
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.64510(2) 0.86802(2) 0.79279(2) 0.02228(10) Uani 1 1 d . . . . .
O1 O 0.56326(18) 0.90451(18) 0.86035(14) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.68281(18) 0.75855(17) 0.81479(14) 0.0302(6) Uani 1 1 d . . . . .
O11 O 0.57011(17) 0.86048(17) 0.72072(14) 0.0297(6) Uani 1 1 d . . . . .
C11 C 0.5788(3) 0.8013(2) 0.6752(2) 0.0237(8) Uani 1 1 d . . . . .
C12 C 0.5012(3) 0.7774(2) 0.6593(2) 0.0246(9) Uani 1 1 d . . . . .
C13 C 0.5158(3) 0.7142(2) 0.6110(2) 0.0252(9) Uani 1 1 d . . . . .
H13 H 0.4647 0.6971 0.6005 0.029(6) Uiso 1 1 calc R U . . .
C14 C 0.6018(3) 0.6743(2) 0.5769(2) 0.0257(9) Uani 1 1 d . . . . .
C15 C 0.6748(3) 0.7020(2) 0.5912(2) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.7333 0.6781 0.5681 0.029(6) Uiso 1 1 calc R U . . .
C16 C 0.6639(3) 0.7662(2) 0.63988(19) 0.0231(8) Uani 1 1 d . . . . .
C17 C 0.7452(3) 0.7925(2) 0.6472(2) 0.0264(9) Uani 1 1 d . . . . .
H17 H 0.7976 0.7691 0.6161 0.029(6) Uiso 1 1 calc R U . . .
N1 N 0.7549(2) 0.84376(19) 0.69076(16) 0.0222(7) Uani 1 1 d . . . . .
C101 C 0.8425(2) 0.8618(2) 0.68426(19) 0.0223(8) Uani 1 1 d . . . . .
C102 C 0.8512(3) 0.9466(3) 0.6827(2) 0.0273(9) Uani 1 1 d . . . . .
H102 H 0.7986 0.9930 0.6875 0.038(5) Uiso 1 1 calc R U . . .
C103 C 0.9370(3) 0.9645(3) 0.6742(2) 0.0296(9) Uani 1 1 d . . . . .
H103 H 0.9424 1.0228 0.6738 0.038(5) Uiso 1 1 calc R U . . .
C104 C 1.0138(3) 0.8970(3) 0.6663(2) 0.0355(10) Uani 1 1 d . . . . .
H104 H 1.0720 0.9091 0.6587 0.038(5) Uiso 1 1 calc R U . . .
C105 C 1.0052(3) 0.8124(3) 0.6694(2) 0.0324(10) Uani 1 1 d . . . . .
H105 H 1.0580 0.7662 0.6650 0.038(5) Uiso 1 1 calc R U . . .
C106 C 0.9215(3) 0.7935(3) 0.6788(2) 0.0278(9) Uani 1 1 d . . . . .
H106 H 0.9169 0.7347 0.6816 0.038(5) Uiso 1 1 calc R U . . .
O21 O 0.74253(17) 0.90638(16) 0.82390(14) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.7453(2) 0.9767(2) 0.8551(2) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.8056(2) 0.9683(2) 0.9053(2) 0.0234(8) Uani 1 1 d . . . . .
C23 C 0.8077(2) 1.0427(2) 0.93582(19) 0.0232(8) Uani 1 1 d . . . . .
H23 H 0.8475 1.0369 0.9710 0.048(8) Uiso 1 1 calc R U . . .
C24 C 0.7535(3) 1.1266(3) 0.9172(2) 0.0262(9) Uani 1 1 d . . . . .
C25 C 0.6948(3) 1.1328(3) 0.8667(2) 0.0277(9) Uani 1 1 d . . . . .
H25 H 0.6566 1.1879 0.8534 0.048(8) Uiso 1 1 calc R U . . .
C26 C 0.6907(2) 1.0587(2) 0.8348(2) 0.0253(9) Uani 1 1 d . . . . .
C27 C 0.6332(3) 1.0747(3) 0.7772(2) 0.0292(9) Uani 1 1 d . . . . .
H27 H 0.6054 1.1340 0.7637 0.048(8) Uiso 1 1 calc R U . . .
N2 N 0.6162(2) 1.0174(2) 0.74278(16) 0.0225(7) Uani 1 1 d . . . . .
C201 C 0.5614(2) 1.0498(2) 0.6863(2) 0.0228(8) Uani 1 1 d . . . . .
C202 C 0.5937(3) 1.0235(3) 0.6172(2) 0.0271(9) Uani 1 1 d . . . . .
H202 H 0.6502 0.9829 0.6093 0.044(6) Uiso 1 1 calc R U . . .
C203 C 0.5427(3) 1.0573(3) 0.5605(2) 0.0343(10) Uani 1 1 d . . . . .
H203 H 0.5652 1.0397 0.5139 0.044(6) Uiso 1 1 calc R U . . .
C204 C 0.4614(3) 1.1152(3) 0.5708(2) 0.0354(10) Uani 1 1 d . . . . .
H204 H 0.4278 1.1379 0.5315 0.044(6) Uiso 1 1 calc R U . . .
C205 C 0.4269(3) 1.1413(3) 0.6391(2) 0.0336(10) Uani 1 1 d . . . . .
H205 H 0.3694 1.1807 0.6463 0.044(6) Uiso 1 1 calc R U . . .
C206 C 0.4771(3) 1.1095(3) 0.6965(2) 0.0300(9) Uani 1 1 d . . . . .
H206 H 0.4543 1.1283 0.7428 0.044(6) Uiso 1 1 calc R U . . .
Mo2 Mo 0.12548(2) 0.35065(2) 0.70589(2) 0.02238(10) Uani 1 1 d . . . . .
O3 O 0.08610(18) 0.42629(17) 0.63812(14) 0.0303(6) Uani 1 1 d . . . . .
O4 O 0.23920(17) 0.31535(17) 0.68140(13) 0.0282(6) Uani 1 1 d . . . . .
O31 O 0.13132(17) 0.42768(15) 0.77597(13) 0.0254(6) Uani 1 1 d . . . . .
C31 C 0.1910(2) 0.4225(2) 0.82203(19) 0.0218(8) Uani 1 1 d . . . . .
C32 C 0.2150(3) 0.4996(2) 0.8359(2) 0.0249(9) Uani 1 1 d . . . . .
C33 C 0.2778(3) 0.4886(3) 0.8845(2) 0.0292(9) Uani 1 1 d . . . . .
H33 H 0.2957 0.5390 0.8930 0.030(6) Uiso 1 1 calc R U . . .
C34 C 0.3167(3) 0.4083(3) 0.9218(2) 0.0310(10) Uani 1 1 d . . . . .
C35 C 0.2893(3) 0.3366(3) 0.9086(2) 0.0274(9) Uani 1 1 d . . . . .
H35 H 0.3131 0.2816 0.9335 0.030(6) Uiso 1 1 calc R U . . .
C36 C 0.2279(3) 0.3417(3) 0.8600(2) 0.0281(9) Uani 1 1 d . . . . .
C37 C 0.2027(2) 0.2621(3) 0.8531(2) 0.0261(9) Uani 1 1 d . . . . .
H37 H 0.2258 0.2132 0.8854 0.030(6) Uiso 1 1 calc R U . . .
N3 N 0.15265(19) 0.24878(19) 0.80858(15) 0.0193(7) Uani 1 1 d . . . . .
C301 C 0.1391(3) 0.1625(2) 0.81491(19) 0.0228(8) Uani 1 1 d . . . . .
C302 C 0.0521(3) 0.1489(3) 0.8185(2) 0.0293(9) Uani 1 1 d . . . . .
H302 H 0.0015 0.1973 0.8153 0.037(5) Uiso 1 1 calc R U . . .
C303 C 0.0403(3) 0.0639(3) 0.8269(2) 0.0296(9) Uani 1 1 d . . . . .
H303 H -0.0187 0.0545 0.8295 0.037(5) Uiso 1 1 calc R U . . .
C304 C 0.1138(3) -0.0068(3) 0.8315(2) 0.0352(10) Uani 1 1 d . . . . .
H304 H 0.1048 -0.0644 0.8381 0.037(5) Uiso 1 1 calc R U . . .
C305 C 0.2002(3) 0.0059(3) 0.8265(2) 0.0324(10) Uani 1 1 d . . . . .
H305 H 0.2505 -0.0429 0.8293 0.037(5) Uiso 1 1 calc R U . . .
C306 C 0.2130(3) 0.0897(2) 0.8176(2) 0.0254(9) Uani 1 1 d . . . . .
H306 H 0.2725 0.0983 0.8131 0.037(5) Uiso 1 1 calc R U . . .
O41 O 0.08762(16) 0.25361(16) 0.67738(14) 0.0244(6) Uani 1 1 d . . . . .
C41 C 0.0135(3) 0.2488(2) 0.6483(2) 0.0240(8) Uani 1 1 d . . . . .
C42 C 0.0238(2) 0.1907(2) 0.59592(19) 0.0217(8) Uani 1 1 d . . . . .
C43 C -0.0538(2) 0.1859(2) 0.5689(2) 0.0227(8) Uani 1 1 d . . . . .
H43 H -0.0473 0.1472 0.5333 0.034(7) Uiso 1 1 calc R U . . .
C44 C -0.1419(3) 0.2347(3) 0.5910(2) 0.0289(9) Uani 1 1 d . . . . .
C45 C -0.1490(3) 0.2909(3) 0.6427(2) 0.0309(9) Uani 1 1 d . . . . .
H45 H -0.2069 0.3247 0.6592 0.034(7) Uiso 1 1 calc R U . . .
C46 C -0.0726(3) 0.2992(2) 0.6715(2) 0.0263(9) Uani 1 1 d . . . . .
C47 C -0.0887(3) 0.3560(3) 0.7290(2) 0.0280(9) Uani 1 1 d . . . . .
H47 H -0.1499 0.3810 0.7456 0.034(7) Uiso 1 1 calc R U . . .
N4 N -0.0277(2) 0.3758(2) 0.75952(17) 0.0250(7) Uani 1 1 d . . . . .
C401 C -0.0617(3) 0.4325(3) 0.8168(2) 0.0293(9) Uani 1 1 d . . . . .
C402 C -0.0350(3) 0.4039(3) 0.8847(2) 0.0319(10) Uani 1 1 d . . . . .
H402 H 0.0051 0.3485 0.8932 0.047(6) Uiso 1 1 calc R U . . .
C403 C -0.0671(3) 0.4568(3) 0.9391(2) 0.0405(11) Uani 1 1 d . . . . .
H403 H -0.0493 0.4369 0.9856 0.047(6) Uiso 1 1 calc R U . . .
C404 C -0.1243(3) 0.5377(3) 0.9282(2) 0.0399(11) Uani 1 1 d . . . . .
H404 H -0.1458 0.5735 0.9665 0.047(6) Uiso 1 1 calc R U . . .
C405 C -0.1505(3) 0.5665(3) 0.8596(3) 0.0414(11) Uani 1 1 d . . . . .
H405 H -0.1897 0.6225 0.8511 0.047(6) Uiso 1 1 calc R U . . .
C406 C -0.1194(3) 0.5140(3) 0.8046(2) 0.0352(10) Uani 1 1 d . . . . .
H406 H -0.1375 0.5336 0.7581 0.047(6) Uiso 1 1 calc R U . . .
C51 C 0.4056(3) 0.8170(3) 0.6955(2) 0.0311(9) Uani 1 1 d . . . . .
C52 C 0.3337(3) 0.7815(3) 0.6683(3) 0.0397(11) Uani 1 1 d . . . . .
H521 H 0.3348 0.7965 0.6163 0.059(5) Uiso 1 1 calc R U . . .
H522 H 0.3468 0.7179 0.6790 0.059(5) Uiso 1 1 calc R U . . .
H523 H 0.2739 0.8076 0.6922 0.059(5) Uiso 1 1 calc R U . . .
C53 C 0.4026(3) 0.7929(3) 0.7764(2) 0.0388(11) Uani 1 1 d . . . . .
H531 H 0.4166 0.7292 0.7866 0.059(5) Uiso 1 1 calc R U . . .
H532 H 0.4473 0.8162 0.7947 0.059(5) Uiso 1 1 calc R U . . .
H533 H 0.3422 0.8180 0.7998 0.059(5) Uiso 1 1 calc R U . . .
C54 C 0.3843(3) 0.9160(3) 0.6756(2) 0.0336(10) Uani 1 1 d . . . . .
H541 H 0.3869 0.9284 0.6233 0.059(5) Uiso 1 1 calc R U . . .
H542 H 0.3236 0.9423 0.6979 0.059(5) Uiso 1 1 calc R U . . .
H543 H 0.4287 0.9405 0.6928 0.059(5) Uiso 1 1 calc R U . . .
C55 C 0.6120(3) 0.6019(3) 0.5260(2) 0.0294(9) Uani 1 1 d . . . . .
C56 C 0.7095(3) 0.5702(3) 0.4944(3) 0.0474(13) Uani 1 1 d . . . . .
H561 H 0.7309 0.6192 0.4667 0.054(5) Uiso 1 1 calc R U . . .
H562 H 0.7470 0.5460 0.5333 0.054(5) Uiso 1 1 calc R U . . .
H563 H 0.7137 0.5248 0.4628 0.054(5) Uiso 1 1 calc R U . . .
C57 C 0.5800(3) 0.5247(3) 0.5689(3) 0.0443(12) Uani 1 1 d . . . . .
H571 H 0.5170 0.5444 0.5896 0.054(5) Uiso 1 1 calc R U . . .
H572 H 0.5846 0.4795 0.5370 0.054(5) Uiso 1 1 calc R U . . .
H573 H 0.6179 0.5007 0.6075 0.054(5) Uiso 1 1 calc R U . . .
C58 C 0.5537(4) 0.6401(3) 0.4651(3) 0.0525(14) Uani 1 1 d . . . . .
H581 H 0.4906 0.6606 0.4853 0.054(5) Uiso 1 1 calc R U . . .
H582 H 0.5752 0.6891 0.4376 0.054(5) Uiso 1 1 calc R U . . .
H583 H 0.5579 0.5948 0.4333 0.054(5) Uiso 1 1 calc R U . . .
C61 C 0.8658(2) 0.8785(2) 0.92865(19) 0.0226(8) Uani 1 1 d . . . . .
C62 C 0.9198(3) 0.8834(3) 0.9898(2) 0.0328(10) Uani 1 1 d . . . . .
H621 H 0.9578 0.9249 0.9740 0.039(4) Uiso 1 1 calc R U . . .
H622 H 0.8778 0.9028 1.0319 0.039(4) Uiso 1 1 calc R U . . .
H623 H 0.9580 0.8255 1.0024 0.039(4) Uiso 1 1 calc R U . . .
C63 C 0.8076(3) 0.8128(3) 0.9561(2) 0.0341(10) Uani 1 1 d . . . . .
H631 H 0.7723 0.8081 0.9183 0.039(4) Uiso 1 1 calc R U . . .
H632 H 0.8468 0.7555 0.9689 0.039(4) Uiso 1 1 calc R U . . .
H633 H 0.7666 0.8329 0.9984 0.039(4) Uiso 1 1 calc R U . . .
C64 C 0.9345(3) 0.8437(3) 0.8643(2) 0.0304(9) Uani 1 1 d . . . . .
H641 H 0.9718 0.8856 0.8466 0.039(4) Uiso 1 1 calc R U . . .
H642 H 0.9733 0.7873 0.8798 0.039(4) Uiso 1 1 calc R U . . .
H643 H 0.9017 0.8365 0.8257 0.039(4) Uiso 1 1 calc R U . . .
C65 C 0.7557(3) 1.2071(3) 0.9537(2) 0.0318(10) Uani 1 1 d . . . . .
C66 C 0.8430(3) 1.1917(3) 0.9894(3) 0.0514(14) Uani 1 1 d . . . . .
H661 H 0.8956 1.1802 0.9529 0.073(6) Uiso 1 1 calc R U . . .
H662 H 0.8425 1.2437 1.0122 0.073(6) Uiso 1 1 calc R U . . .
H663 H 0.8463 1.1413 1.0257 0.073(6) Uiso 1 1 calc R U . . .
C67 C 0.7544(4) 1.2857(3) 0.8974(3) 0.0520(14) Uani 1 1 d . . . . .
H671 H 0.8068 1.2725 0.8610 0.073(6) Uiso 1 1 calc R U . . .
H672 H 0.6988 1.2986 0.8745 0.073(6) Uiso 1 1 calc R U . . .
H673 H 0.7566 1.3366 0.9207 0.073(6) Uiso 1 1 calc R U . . .
C68 C 0.6752(4) 1.2248(3) 1.0116(3) 0.0545(14) Uani 1 1 d . . . . .
H681 H 0.6779 1.1733 1.0467 0.073(6) Uiso 1 1 calc R U . . .
H682 H 0.6769 1.2751 1.0357 0.073(6) Uiso 1 1 calc R U . . .
H683 H 0.6190 1.2372 0.9895 0.073(6) Uiso 1 1 calc R U . . .
C71 C 0.1735(3) 0.5893(3) 0.7971(2) 0.0382(11) Uani 1 1 d . . . . .
C72 C 0.2079(3) 0.6622(3) 0.8218(3) 0.0434(12) Uani 1 1 d . . . . .
H721 H 0.1920 0.6638 0.8737 0.065(5) Uiso 1 1 calc R U . . .
H722 H 0.2737 0.6507 0.8102 0.065(5) Uiso 1 1 calc R U . . .
H723 H 0.1799 0.7185 0.7971 0.065(5) Uiso 1 1 calc R U . . .
C73 C 0.1995(3) 0.5889(3) 0.7163(2) 0.0422(11) Uani 1 1 d . . . . .
H731 H 0.2655 0.5755 0.7056 0.065(5) Uiso 1 1 calc R U . . .
H732 H 0.1762 0.5444 0.6990 0.065(5) Uiso 1 1 calc R U . . .
H733 H 0.1736 0.6464 0.6924 0.065(5) Uiso 1 1 calc R U . . .
C74 C 0.0709(3) 0.6100(3) 0.8148(3) 0.0394(11) Uani 1 1 d . . . . .
H741 H 0.0550 0.6102 0.8669 0.065(5) Uiso 1 1 calc R U . . .
H742 H 0.0447 0.6676 0.7912 0.065(5) Uiso 1 1 calc R U . . .
H743 H 0.0473 0.5656 0.7978 0.065(5) Uiso 1 1 calc R U . . .
C75 C 0.3907(3) 0.4007(3) 0.9698(2) 0.0345(10) Uani 1 1 d . . . . .
C76 C 0.4007(3) 0.3195(3) 1.0224(3) 0.0477(13) Uani 1 1 d . . . . .
H761 H 0.3430 0.3200 1.0523 0.069(6) Uiso 1 1 calc R U . . .
H762 H 0.4183 0.2676 0.9960 0.069(6) Uiso 1 1 calc R U . . .
H763 H 0.4472 0.3183 1.0529 0.069(6) Uiso 1 1 calc R U . . .
C77 C 0.4788(3) 0.4000(4) 0.9240(3) 0.0589(15) Uani 1 1 d . . . . .
H771 H 0.4723 0.4526 0.8899 0.069(6) Uiso 1 1 calc R U . . .
H772 H 0.5254 0.3988 0.9545 0.069(6) Uiso 1 1 calc R U . . .
H773 H 0.4965 0.3481 0.8976 0.069(6) Uiso 1 1 calc R U . . .
C78 C 0.3699(4) 0.4809(3) 1.0139(3) 0.0547(14) Uani 1 1 d . . . . .
H781 H 0.3125 0.4838 1.0447 0.069(6) Uiso 1 1 calc R U . . .
H782 H 0.4185 0.4749 1.0436 0.069(6) Uiso 1 1 calc R U . . .
H783 H 0.3657 0.5344 0.9810 0.069(6) Uiso 1 1 calc R U . . .
C81 C 0.1181(3) 0.1359(2) 0.56960(19) 0.0234(8) Uani 1 1 d . . . . .
C82 C 0.1149(3) 0.0798(3) 0.5099(2) 0.0304(9) Uani 1 1 d . . . . .
H821 H 0.0891 0.1178 0.4693 0.039(4) Uiso 1 1 calc R U . . .
H822 H 0.1763 0.0475 0.4939 0.039(4) Uiso 1 1 calc R U . . .
H823 H 0.0774 0.0384 0.5285 0.039(4) Uiso 1 1 calc R U . . .
C83 C 0.1817(3) 0.1957(3) 0.5386(2) 0.0326(10) Uani 1 1 d . . . . .
H831 H 0.1558 0.2359 0.4991 0.039(4) Uiso 1 1 calc R U . . .
H832 H 0.1892 0.2292 0.5763 0.039(4) Uiso 1 1 calc R U . . .
H833 H 0.2406 0.1601 0.5207 0.039(4) Uiso 1 1 calc R U . . .
C84 C 0.1588(3) 0.0735(3) 0.6311(2) 0.0298(9) Uani 1 1 d . . . . .
H841 H 0.1184 0.0352 0.6510 0.039(4) Uiso 1 1 calc R U . . .
H842 H 0.2178 0.0380 0.6131 0.039(4) Uiso 1 1 calc R U . . .
H843 H 0.1663 0.1072 0.6686 0.039(4) Uiso 1 1 calc R U . . .
C85 C -0.2264(3) 0.2289(3) 0.5585(2) 0.0346(10) Uani 1 1 d . . . . .
C86 C -0.2067(3) 0.1445(3) 0.5205(3) 0.0490(13) Uani 1 1 d . . . . .
H861 H -0.1913 0.0935 0.5555 0.073(6) Uiso 1 1 calc R U . . .
H862 H -0.2603 0.1423 0.4994 0.073(6) Uiso 1 1 calc R U . . .
H863 H -0.1559 0.1444 0.4826 0.073(6) Uiso 1 1 calc R U . . .
C87 C -0.3049(3) 0.2273(4) 0.6171(3) 0.0704(18) Uani 1 1 d . . . . .
H871 H -0.2884 0.1767 0.6522 0.073(6) Uiso 1 1 calc R U . . .
H872 H -0.3193 0.2811 0.6410 0.073(6) Uiso 1 1 calc R U . . .
H873 H -0.3578 0.2232 0.5958 0.073(6) Uiso 1 1 calc R U . . .
C88 C -0.2497(3) 0.3061(3) 0.5035(3) 0.0565(15) Uani 1 1 d . . . . .
H881 H -0.1982 0.3059 0.4662 0.073(6) Uiso 1 1 calc R U . . .
H882 H -0.3023 0.3024 0.4816 0.073(6) Uiso 1 1 calc R U . . .
H883 H -0.2639 0.3603 0.5268 0.073(6) Uiso 1 1 calc R U . . .
N91 N 0.4360(3) 0.1327(3) 0.8856(2) 0.0566(12) Uani 1 1 d . . . . .
C1 C 0.4192(3) 0.0737(4) 0.9197(3) 0.0466(13) Uani 1 1 d . . . . .
C91 C 0.3990(4) -0.0002(4) 0.9647(3) 0.0679(17) Uani 1 1 d . . . . .
H911 H 0.3910 0.0115 1.0151 0.075(6) Uiso 1 1 calc R U . . .
H912 H 0.4488 -0.0516 0.9570 0.075(6) Uiso 1 1 calc R U . . .
H913 H 0.3432 -0.0112 0.9528 0.075(6) Uiso 1 1 calc R U . . .
N92 N 0.8949(3) 0.5912(3) 0.6125(3) 0.0604(12) Uani 1 1 d . . . . .
C2 C 0.9558(4) 0.5929(3) 0.5719(3) 0.0445(12) Uani 1 1 d . . . . .
C92 C 1.0343(4) 0.5940(3) 0.5203(3) 0.0618(15) Uani 1 1 d . . . . .
H921 H 1.0847 0.5462 0.5344 0.075(6) Uiso 1 1 calc R U . . .
H922 H 1.0509 0.6500 0.5186 0.075(6) Uiso 1 1 calc R U . . .
H923 H 1.0208 0.5867 0.4728 0.075(6) Uiso 1 1 calc R U . . .
N93 N 0.6631(5) 0.4124(5) 0.7540(4) 0.054(2) Uani 0.613(5) 1 d D . P A 1
C3 C 0.6462(5) 0.4853(5) 0.7618(5) 0.047(2) Uani 0.613(5) 1 d D . P A 1
C93 C 0.6263(7) 0.5764(7) 0.7751(10) 0.037(3) Uani 0.613(5) 1 d D . P A 1
H931 H 0.6638 0.6071 0.7399 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
H932 H 0.6392 0.5804 0.8236 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
H933 H 0.5623 0.6032 0.7710 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
N94 N 0.4331(5) 0.5264(7) 0.7325(5) 0.066(2) Uani 0.613(5) 1 d D . P A 1
C4 C 0.4348(6) 0.4542(7) 0.7312(4) 0.057(3) Uani 0.613(5) 1 d D . P A 1
C94 C 0.4370(10) 0.3627(9) 0.7308(13) 0.052(5) Uani 0.613(5) 1 d D . P A 1
H941 H 0.4982 0.3276 0.7367 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
H942 H 0.4200 0.3532 0.6851 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
H943 H 0.3944 0.3453 0.7704 0.075(6) Uiso 0.613(5) 1 calc R U P A 1
N95 N 0.6079(8) 0.3511(7) 0.7453(6) 0.055(4) Uani 0.387(5) 1 d D . P A 2
C5 C 0.5331(8) 0.3556(9) 0.7421(6) 0.050(4) Uani 0.387(5) 1 d D . P A 2
C95 C 0.4382(11) 0.3552(18) 0.750(2) 0.065(11) Uani 0.387(5) 1 d D . P A 2
H951 H 0.4240 0.3382 0.7055 0.075(6) Uiso 0.387(5) 1 calc R U P A 2
H952 H 0.4015 0.4137 0.7582 0.075(6) Uiso 0.387(5) 1 calc R U P A 2
H953 H 0.4250 0.3133 0.7901 0.075(6) Uiso 0.387(5) 1 calc R U P A 2
N96 N 0.4604(8) 0.5644(7) 0.7696(7) 0.055(3) Uani 0.387(5) 1 d D . P A 2
C6 C 0.5339(9) 0.5661(8) 0.7705(7) 0.047(3) Uani 0.387(5) 1 d D . P A 2
C96 C 0.6292(11) 0.5653(19) 0.760(2) 0.070(10) Uani 0.387(5) 1 d D . P A 2
H961 H 0.6428 0.6010 0.7155 0.075(6) Uiso 0.387(5) 1 calc R U P A 2
H962 H 0.6649 0.5051 0.7571 0.075(6) Uiso 0.387(5) 1 calc R U P A 2
H963 H 0.6443 0.5892 0.8006 0.075(6) Uiso 0.387(5) 1 calc R U P A 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
Mo1 O2 1.706(3) . yes
Mo1 O1 1.707(3) . yes
Mo1 O21 1.946(2) . yes
Mo1 O11 1.946(3) . yes
Mo1 N1 2.375(3) . yes
Mo1 N2 2.394(3) . yes
O11 C11 1.328(4) . yes
C11 C16 1.395(5) . ?
C11 C12 1.424(5) . ?
C12 C13 1.400(5) . ?
C12 C51 1.544(5) . ?
C13 C14 1.417(5) . ?
C13 H13 0.95 . ?
C14 C15 1.379(5) . ?
C14 C55 1.559(5) . ?
C15 C16 1.426(5) . ?
C15 H15 0.95 . ?
C16 C17 1.448(5) . ?
C17 N1 1.279(5) . yes
C17 H17 0.95 . ?
N1 C101 1.434(4) . yes
C101 C102 1.384(5) . ?
C101 C106 1.412(5) . ?
C102 C103 1.403(5) . ?
C102 H102 0.95 . ?
C103 C104 1.387(6) . ?
C103 H103 0.95 . ?
C104 C105 1.378(6) . ?
C104 H104 0.95 . ?
C105 C106 1.377(5) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
O21 C21 1.344(4) . yes
C21 C22 1.396(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.392(5) . ?
C22 C61 1.543(5) . ?
C23 C24 1.415(5) . ?
C23 H23 0.95 . ?
C24 C25 1.388(5) . ?
C24 C65 1.541(5) . ?
C25 C26 1.410(5) . ?
C25 H25 0.95 . ?
C26 C27 1.462(5) . ?
C27 N2 1.283(5) . yes
C27 H27 0.95 . ?
N2 C201 1.423(4) . yes
C201 C202 1.406(5) . ?
C201 C206 1.406(5) . ?
C202 C203 1.394(5) . ?
C202 H202 0.95 . ?
C203 C204 1.359(6) . ?
C203 H203 0.95 . ?
C204 C205 1.397(6) . ?
C204 H204 0.95 . ?
C205 C206 1.393(5) . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
Mo2 O3 1.707(3) . yes
Mo2 O4 1.712(3) . yes
Mo2 O41 1.943(2) . yes
Mo2 O31 1.946(2) . yes
Mo2 N3 2.375(3) . yes
Mo2 N4 2.383(3) . yes
O31 C31 1.338(4) . yes
C31 C36 1.413(5) . ?
C31 C32 1.433(5) . ?
C32 C33 1.394(5) . ?
C32 C71 1.544(6) . ?
C33 C34 1.410(6) . ?
C33 H33 0.95 . ?
C34 C35 1.373(5) . ?
C34 C75 1.532(6) . ?
C35 C36 1.396(5) . ?
C35 H35 0.95 . ?
C36 C37 1.440(5) . ?
C37 N3 1.292(4) . yes
C37 H37 0.95 . ?
N3 C301 1.425(5) . yes
C301 C302 1.400(5) . ?
C301 C306 1.406(5) . ?
C302 C303 1.394(5) . ?
C302 H302 0.95 . ?
C303 C304 1.384(6) . ?
C303 H303 0.95 . ?
C304 C305 1.383(6) . ?
C304 H304 0.95 . ?
C305 C306 1.381(5) . ?
C305 H305 0.95 . ?
C306 H306 0.95 . ?
O41 C41 1.361(4) . yes
C41 C46 1.406(5) . ?
C41 C42 1.408(5) . ?
C42 C43 1.389(5) . ?
C42 C81 1.542(5) . ?
C43 C44 1.417(5) . ?
C43 H43 0.95 . ?
C44 C45 1.384(6) . ?
C44 C85 1.546(5) . ?
C45 C46 1.409(5) . ?
C45 H45 0.95 . ?
C46 C47 1.459(5) . ?
C47 N4 1.294(5) . yes
C47 H47 0.95 . ?
N4 C401 1.454(5) . yes
C401 C406 1.387(6) . ?
C401 C402 1.390(5) . ?
C402 C403 1.371(6) . ?
C402 H402 0.95 . ?
C403 C404 1.373(6) . ?
C403 H403 0.95 . ?
C404 C405 1.400(6) . ?
C404 H404 0.95 . ?
C405 C406 1.376(6) . ?
C405 H405 0.95 . ?
C406 H406 0.95 . ?
C51 C53 1.526(6) . ?
C51 C54 1.531(6) . ?
C51 C52 1.537(5) . ?
C52 H521 0.98 . ?
C52 H522 0.98 . ?
C52 H523 0.98 . ?
C53 H531 0.98 . ?
C53 H532 0.98 . ?
C53 H533 0.98 . ?
C54 H541 0.98 . ?
C54 H542 0.98 . ?
C54 H543 0.98 . ?
C55 C56 1.517(6) . ?
C55 C57 1.526(6) . ?
C55 C58 1.534(6) . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C61 C63 1.533(5) . ?
C61 C62 1.541(5) . ?
C61 C64 1.553(5) . ?
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?
C63 H631 0.98 . ?
C63 H632 0.98 . ?
C63 H633 0.98 . ?
C64 H641 0.98 . ?
C64 H642 0.98 . ?
C64 H643 0.98 . ?
C65 C68 1.524(6) . ?
C65 C67 1.529(6) . ?
C65 C66 1.544(6) . ?
C66 H661 0.98 . ?
C66 H662 0.98 . ?
C66 H663 0.98 . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C71 C73 1.523(6) . ?
C71 C74 1.526(6) . ?
C71 C72 1.537(6) . ?
C72 H721 0.98 . ?
C72 H722 0.98 . ?
C72 H723 0.98 . ?
C73 H731 0.98 . ?
C73 H732 0.98 . ?
C73 H733 0.98 . ?
C74 H741 0.98 . ?
C74 H742 0.98 . ?
C74 H743 0.98 . ?
C75 C77 1.498(6) . ?
C75 C76 1.511(6) . ?
C75 C78 1.555(6) . ?
C76 H761 0.98 . ?
C76 H762 0.98 . ?
C76 H763 0.98 . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
C78 H781 0.98 . ?
C78 H782 0.98 . ?
C78 H783 0.98 . ?
C81 C84 1.526(5) . ?
C81 C83 1.536(5) . ?
C81 C82 1.542(5) . ?
C82 H821 0.98 . ?
C82 H822 0.98 . ?
C82 H823 0.98 . ?
C83 H831 0.98 . ?
C83 H832 0.98 . ?
C83 H833 0.98 . ?
C84 H841 0.98 . ?
C84 H842 0.98 . ?
C84 H843 0.98 . ?
C85 C88 1.508(6) . ?
C85 C87 1.518(7) . ?
C85 C86 1.547(6) . ?
C86 H861 0.98 . ?
C86 H862 0.98 . ?
C86 H863 0.98 . ?
C87 H871 0.98 . ?
C87 H872 0.98 . ?
C87 H873 0.98 . ?
C88 H881 0.98 . ?
C88 H882 0.98 . ?
C88 H883 0.98 . ?
N91 C1 1.129(6) . ?
C1 C91 1.430(7) . ?
C91 H911 0.98 . ?
C91 H912 0.98 . ?
C91 H913 0.98 . ?
N92 C2 1.126(6) . ?
C2 C92 1.440(7) . ?
C92 H921 0.98 . ?
C92 H922 0.98 . ?
C92 H923 0.98 . ?
N93 C3 1.145(6) . ?
C3 C93 1.451(7) . ?
C93 H931 0.98 . ?
C93 H932 0.98 . ?
C93 H933 0.98 . ?
N94 C4 1.145(6) . ?
C4 C94 1.448(7) . ?
C94 H941 0.98 . ?
C94 H942 0.98 . ?
C94 H943 0.98 . ?
N95 C5 1.146(7) . ?
C5 C95 1.448(7) . ?
C95 H951 0.98 . ?
C95 H952 0.98 . ?
C95 H953 0.98 . ?
N96 C6 1.142(7) . ?
C6 C96 1.449(7) . ?
C96 H961 0.98 . ?
C96 H962 0.98 . ?
C96 H963 0.98 . ?

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 Mo1 O1 105.98(13) . . ?
O2 Mo1 O21 98.16(11) . . ?
O1 Mo1 O21 97.58(12) . . ?
O2 Mo1 O11 97.32(12) . . ?
O1 Mo1 O11 100.01(12) . . ?
O21 Mo1 O11 152.33(11) . . yes
O2 Mo1 N1 84.16(12) . . ?
O1 Mo1 N1 169.84(12) . . yes
O21 Mo1 N1 79.87(10) . . ?
O11 Mo1 N1 79.05(10) . . ?
O2 Mo1 N2 168.57(12) . . yes
O1 Mo1 N2 85.38(12) . . ?
O21 Mo1 N2 78.71(10) . . ?
O11 Mo1 N2 81.59(11) . . ?
N1 Mo1 N2 84.47(10) . . ?
C11 O11 Mo1 131.3(2) . . yes
O11 C11 C16 119.5(3) . . ?
O11 C11 C12 120.3(3) . . ?
C16 C11 C12 120.1(3) . . ?
C13 C12 C11 117.0(4) . . ?
C13 C12 C51 121.4(3) . . ?
C11 C12 C51 121.6(3) . . ?
C12 C13 C14 124.3(4) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C55 122.3(4) . . ?
C13 C14 C55 120.7(3) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 C17 124.1(3) . . ?
C15 C16 C17 115.4(3) . . ?
N1 C17 C16 127.6(4) . . yes
N1 C17 H17 116.2 . . ?
C16 C17 H17 116.2 . . ?
C17 N1 C101 115.8(3) . . yes
C17 N1 Mo1 117.6(3) . . yes
C101 N1 Mo1 124.3(2) . . yes
C102 C101 C106 118.8(3) . . ?
C102 C101 N1 120.5(3) . . ?
C106 C101 N1 120.7(3) . . ?
C101 C102 C103 120.5(4) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C104 C103 C102 119.9(4) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 119.6(4) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C106 C105 C104 121.2(4) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 C101 120.0(4) . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C21 O21 Mo1 133.2(2) . . yes
O21 C21 C22 119.7(3) . . ?
O21 C21 C26 120.0(3) . . ?
C22 C21 C26 120.3(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C61 120.8(3) . . ?
C21 C22 C61 121.1(3) . . ?
C22 C23 C24 123.4(3) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 116.9(3) . . ?
C25 C24 C65 121.1(4) . . ?
C23 C24 C65 121.9(3) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.9(4) . . ?
C21 C26 C27 123.6(4) . . ?
C25 C26 C27 116.3(4) . . ?
N2 C27 C26 127.2(4) . . yes
N2 C27 H27 116.4 . . ?
C26 C27 H27 116.4 . . ?
C27 N2 C201 116.5(3) . . yes
C27 N2 Mo1 119.1(3) . . yes
C201 N2 Mo1 122.6(2) . . yes
C202 C201 C206 118.7(4) . . ?
C202 C201 N2 119.0(3) . . ?
C206 C201 N2 122.2(3) . . ?
C203 C202 C201 119.9(4) . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C204 C203 C202 121.0(4) . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
C203 C204 C205 120.4(4) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C206 C205 C204 119.8(4) . . ?
C206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
C205 C206 C201 120.2(4) . . ?
C205 C206 H206 119.9 . . ?
C201 C206 H206 119.9 . . ?
O3 Mo2 O4 105.78(13) . . ?
O3 Mo2 O41 97.19(11) . . ?
O4 Mo2 O41 98.10(11) . . ?
O3 Mo2 O31 100.00(11) . . ?
O4 Mo2 O31 97.83(11) . . ?
O41 Mo2 O31 152.37(11) . . yes
O3 Mo2 N3 169.75(11) . . yes
O4 Mo2 N3 84.41(11) . . ?
O41 Mo2 N3 80.03(10) . . ?
O31 Mo2 N3 79.22(10) . . ?
O3 Mo2 N4 86.01(12) . . ?
O4 Mo2 N4 168.09(12) . . yes
O41 Mo2 N4 78.37(10) . . ?
O31 Mo2 N4 81.42(11) . . ?
N3 Mo2 N4 83.77(10) . . ?
C31 O31 Mo2 131.9(2) . . yes
O31 C31 C36 120.5(3) . . ?
O31 C31 C32 120.3(3) . . ?
C36 C31 C32 119.2(3) . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 C71 122.9(3) . . ?
C31 C32 C71 120.4(3) . . ?
C32 C33 C34 125.0(4) . . ?
C32 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C35 C34 C33 116.3(4) . . ?
C35 C34 C75 122.0(4) . . ?
C33 C34 C75 121.5(3) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 C37 116.6(4) . . ?
C31 C36 C37 122.9(3) . . ?
N3 C37 C36 128.2(4) . . yes
N3 C37 H37 115.9 . . ?
C36 C37 H37 115.9 . . ?
C37 N3 C301 115.4(3) . . yes
C37 N3 Mo2 118.7(2) . . yes
C301 N3 Mo2 123.7(2) . . yes
C302 C301 C306 119.0(3) . . ?
C302 C301 N3 120.6(3) . . ?
C306 C301 N3 120.4(3) . . ?
C303 C302 C301 119.6(4) . . ?
C303 C302 H302 120.2 . . ?
C301 C302 H302 120.2 . . ?
C304 C303 C302 120.4(4) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C305 C304 C303 120.5(4) . . ?
C305 C304 H304 119.8 . . ?
C303 C304 H304 119.8 . . ?
C306 C305 C304 119.7(4) . . ?
C306 C305 H305 120.2 . . ?
C304 C305 H305 120.2 . . ?
C305 C306 C301 120.8(4) . . ?
C305 C306 H306 119.6 . . ?
C301 C306 H306 119.6 . . ?
C41 O41 Mo2 132.6(2) . . yes
O41 C41 C46 120.7(3) . . ?
O41 C41 C42 119.0(3) . . ?
C46 C41 C42 120.3(3) . . ?
C43 C42 C41 117.3(3) . . ?
C43 C42 C81 122.1(3) . . ?
C41 C42 C81 120.7(3) . . ?
C42 C43 C44 124.5(3) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C45 C44 C43 116.3(4) . . ?
C45 C44 C85 120.8(4) . . ?
C43 C44 C85 122.9(4) . . ?
C44 C45 C46 121.7(4) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 119.9(3) . . ?
C41 C46 C47 122.9(4) . . ?
C45 C46 C47 117.0(4) . . ?
N4 C47 C46 126.4(4) . . yes
N4 C47 H47 116.8 . . ?
C46 C47 H47 116.8 . . ?
C47 N4 C401 115.5(3) . . yes
C47 N4 Mo2 120.9(3) . . yes
C401 N4 Mo2 121.9(2) . . yes
C406 C401 C402 120.0(4) . . ?
C406 C401 N4 121.1(4) . . ?
C402 C401 N4 118.9(4) . . ?
C403 C402 C401 119.2(4) . . ?
C403 C402 H402 120.4 . . ?
C401 C402 H402 120.4 . . ?
C402 C403 C404 121.7(4) . . ?
C402 C403 H403 119.2 . . ?
C404 C403 H403 119.2 . . ?
C403 C404 C405 118.9(4) . . ?
C403 C404 H404 120.5 . . ?
C405 C404 H404 120.5 . . ?
C406 C405 C404 120.1(4) . . ?
C406 C405 H405 119.9 . . ?
C404 C405 H405 119.9 . . ?
C405 C406 C401 120.0(4) . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C53 C51 C54 112.2(4) . . ?
C53 C51 C52 108.5(3) . . ?
C54 C51 C52 107.7(3) . . ?
C53 C51 C12 108.9(3) . . ?
C54 C51 C12 108.2(3) . . ?
C52 C51 C12 111.3(3) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
C51 C53 H531 109.5 . . ?
C51 C53 H532 109.5 . . ?
H531 C53 H532 109.5 . . ?
C51 C53 H533 109.5 . . ?
H531 C53 H533 109.5 . . ?
H532 C53 H533 109.5 . . ?
C51 C54 H541 109.5 . . ?
C51 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C51 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
C56 C55 C57 108.7(4) . . ?
C56 C55 C58 109.3(4) . . ?
C57 C55 C58 110.2(3) . . ?
C56 C55 C14 111.5(3) . . ?
C57 C55 C14 108.8(3) . . ?
C58 C55 C14 108.4(3) . . ?
C55 C56 H561 109.5 . . ?
C55 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C55 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C55 C57 H571 109.5 . . ?
C55 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C55 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C55 C58 H581 109.5 . . ?
C55 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C55 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C63 C61 C62 107.4(3) . . ?
C63 C61 C22 110.2(3) . . ?
C62 C61 C22 111.9(3) . . ?
C63 C61 C64 109.3(3) . . ?
C62 C61 C64 107.9(3) . . ?
C22 C61 C64 110.1(3) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
C61 C63 H631 109.5 . . ?
C61 C63 H632 109.5 . . ?
H631 C63 H632 109.5 . . ?
C61 C63 H633 109.5 . . ?
H631 C63 H633 109.5 . . ?
H632 C63 H633 109.5 . . ?
C61 C64 H641 109.5 . . ?
C61 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C61 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
C68 C65 C67 111.4(4) . . ?
C68 C65 C24 109.1(3) . . ?
C67 C65 C24 109.7(3) . . ?
C68 C65 C66 108.4(4) . . ?
C67 C65 C66 107.2(4) . . ?
C24 C65 C66 111.2(3) . . ?
C65 C66 H661 109.5 . . ?
C65 C66 H662 109.5 . . ?
H661 C66 H662 109.5 . . ?
C65 C66 H663 109.5 . . ?
H661 C66 H663 109.5 . . ?
H662 C66 H663 109.5 . . ?
C65 C67 H671 109.5 . . ?
C65 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C65 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C65 C68 H681 109.5 . . ?
C65 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C65 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C73 C71 C74 110.2(4) . . ?
C73 C71 C72 107.9(3) . . ?
C74 C71 C72 108.0(4) . . ?
C73 C71 C32 110.3(4) . . ?
C74 C71 C32 109.4(3) . . ?
C72 C71 C32 110.9(4) . . ?
C71 C72 H721 109.5 . . ?
C71 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
C71 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
C71 C73 H731 109.5 . . ?
C71 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
C71 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
C71 C74 H741 109.5 . . ?
C71 C74 H742 109.5 . . ?
H741 C74 H742 109.5 . . ?
C71 C74 H743 109.5 . . ?
H741 C74 H743 109.5 . . ?
H742 C74 H743 109.5 . . ?
C77 C75 C76 109.5(4) . . ?
C77 C75 C34 109.5(4) . . ?
C76 C75 C34 112.3(3) . . ?
C77 C75 C78 106.8(4) . . ?
C76 C75 C78 107.7(4) . . ?
C34 C75 C78 110.9(4) . . ?
C75 C76 H761 109.5 . . ?
C75 C76 H762 109.5 . . ?
H761 C76 H762 109.5 . . ?
C75 C76 H763 109.5 . . ?
H761 C76 H763 109.5 . . ?
H762 C76 H763 109.5 . . ?
C75 C77 H771 109.5 . . ?
C75 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C75 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C75 C78 H781 109.5 . . ?
C75 C78 H782 109.5 . . ?
H781 C78 H782 109.5 . . ?
C75 C78 H783 109.5 . . ?
H781 C78 H783 109.5 . . ?
H782 C78 H783 109.5 . . ?
C84 C81 C83 109.2(3) . . ?
C84 C81 C82 107.1(3) . . ?
C83 C81 C82 107.1(3) . . ?
C84 C81 C42 110.6(3) . . ?
C83 C81 C42 110.4(3) . . ?
C82 C81 C42 112.3(3) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
C81 C83 H831 109.5 . . ?
C81 C83 H832 109.5 . . ?
H831 C83 H832 109.5 . . ?
C81 C83 H833 109.5 . . ?
H831 C83 H833 109.5 . . ?
H832 C83 H833 109.5 . . ?
C81 C84 H841 109.5 . . ?
C81 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C81 C84 H843 109.5 . . ?
H841 C84 H843 109.5 . . ?
H842 C84 H843 109.5 . . ?
C88 C85 C87 110.7(4) . . ?
C88 C85 C44 108.7(3) . . ?
C87 C85 C44 110.4(4) . . ?
C88 C85 C86 108.3(4) . . ?
C87 C85 C86 108.4(4) . . ?
C44 C85 C86 110.4(3) . . ?
C85 C86 H861 109.5 . . ?
C85 C86 H862 109.5 . . ?
H861 C86 H862 109.5 . . ?
C85 C86 H863 109.5 . . ?
H861 C86 H863 109.5 . . ?
H862 C86 H863 109.5 . . ?
C85 C87 H871 109.5 . . ?
C85 C87 H872 109.5 . . ?
H871 C87 H872 109.5 . . ?
C85 C87 H873 109.5 . . ?
H871 C87 H873 109.5 . . ?
H872 C87 H873 109.5 . . ?
C85 C88 H881 109.5 . . ?
C85 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C85 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 109.5 . . ?
N91 C1 C91 178.2(6) . . ?
C1 C91 H911 109.5 . . ?
C1 C91 H912 109.5 . . ?
H911 C91 H912 109.5 . . ?
C1 C91 H913 109.5 . . ?
H911 C91 H913 109.5 . . ?
H912 C91 H913 109.5 . . ?
N92 C2 C92 179.3(6) . . ?
C2 C92 H921 109.5 . . ?
C2 C92 H922 109.5 . . ?
H921 C92 H922 109.5 . . ?
C2 C92 H923 109.5 . . ?
H921 C92 H923 109.5 . . ?
H922 C92 H923 109.5 . . ?
N93 C3 C93 177.1(11) . . ?
C3 C93 H931 109.5 . . ?
C3 C93 H932 109.5 . . ?
H931 C93 H932 109.5 . . ?
C3 C93 H933 109.5 . . ?
H931 C93 H933 109.5 . . ?
H932 C93 H933 109.5 . . ?
N94 C4 C94 179.0(13) . . ?
C4 C94 H941 109.5 . . ?
C4 C94 H942 109.5 . . ?
H941 C94 H942 109.5 . . ?
C4 C94 H943 109.5 . . ?
H941 C94 H943 109.5 . . ?
H942 C94 H943 109.5 . . ?
N95 C5 C95 171(2) . . ?
C5 C95 H951 109.5 . . ?
C5 C95 H952 109.5 . . ?
H951 C95 H952 109.5 . . ?
C5 C95 H953 109.5 . . ?
H951 C95 H953 109.5 . . ?
H952 C95 H953 109.5 . . ?
N96 C6 C96 171.0(19) . . ?
C6 C96 H961 109.5 . . ?
C6 C96 H962 109.5 . . ?
H961 C96 H962 109.5 . . ?
C6 C96 H963 109.5 . . ?
H961 C96 H963 109.5 . . ?
H962 C96 H963 109.5 . . ?

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
Mo1 O11 C11 C16 -41.2(5) . . . . ?
Mo1 O11 C11 C12 142.5(3) . . . . yes
O11 C11 C12 C13 -179.7(3) . . . . ?
C16 C11 C12 C13 3.9(5) . . . . ?
O11 C11 C12 C51 -1.7(6) . . . . ?
C16 C11 C12 C51 -178.1(4) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C51 C12 C13 C14 -178.9(4) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C12 C13 C14 C55 177.7(4) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C55 C14 C15 C16 -177.8(4) . . . . ?
O11 C11 C16 C15 179.6(3) . . . . ?
C12 C11 C16 C15 -4.1(6) . . . . ?
O11 C11 C16 C17 -2.5(6) . . . . ?
C12 C11 C16 C17 173.9(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C14 C15 C16 C17 -177.1(3) . . . . ?
C11 C16 C17 N1 7.4(6) . . . . ?
C15 C16 C17 N1 -174.6(4) . . . . ?
C16 C17 N1 C101 -177.3(4) . . . . yes
C16 C17 N1 Mo1 19.2(5) . . . . yes
C17 N1 C101 C102 133.1(4) . . . . yes
Mo1 N1 C101 C102 -64.6(4) . . . . ?
C17 N1 C101 C106 -46.4(5) . . . . ?
Mo1 N1 C101 C106 115.9(3) . . . . ?
C106 C101 C102 C103 1.5(5) . . . . ?
N1 C101 C102 C103 -178.0(3) . . . . ?
C101 C102 C103 C104 0.8(6) . . . . ?
C102 C103 C104 C105 -2.2(6) . . . . ?
C103 C104 C105 C106 1.3(6) . . . . ?
C104 C105 C106 C101 1.0(6) . . . . ?
C102 C101 C106 C105 -2.4(5) . . . . ?
N1 C101 C106 C105 177.1(3) . . . . ?
Mo1 O21 C21 C22 144.5(3) . . . . yes
Mo1 O21 C21 C26 -38.3(5) . . . . ?
O21 C21 C22 C23 179.0(3) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
O21 C21 C22 C61 -3.1(5) . . . . ?
C26 C21 C22 C61 179.6(3) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C61 C22 C23 C24 -179.4(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C22 C23 C24 C65 178.2(4) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C65 C24 C25 C26 -178.1(4) . . . . ?
O21 C21 C26 C25 -178.9(3) . . . . ?
C22 C21 C26 C25 -1.7(6) . . . . ?
O21 C21 C26 C27 -4.0(6) . . . . ?
C22 C21 C26 C27 173.2(4) . . . . ?
C24 C25 C26 C21 1.4(6) . . . . ?
C24 C25 C26 C27 -173.9(4) . . . . ?
C21 C26 C27 N2 8.1(6) . . . . ?
C25 C26 C27 N2 -176.8(4) . . . . ?
C26 C27 N2 C201 -177.0(4) . . . . yes
C26 C27 N2 Mo1 17.8(5) . . . . yes
C27 N2 C201 C202 125.4(4) . . . . yes
Mo1 N2 C201 C202 -70.0(4) . . . . ?
C27 N2 C201 C206 -52.4(5) . . . . ?
Mo1 N2 C201 C206 112.3(3) . . . . ?
C206 C201 C202 C203 0.5(5) . . . . ?
N2 C201 C202 C203 -177.3(3) . . . . ?
C201 C202 C203 C204 -0.5(6) . . . . ?
C202 C203 C204 C205 -0.5(6) . . . . ?
C203 C204 C205 C206 1.4(6) . . . . ?
C204 C205 C206 C201 -1.4(6) . . . . ?
C202 C201 C206 C205 0.4(5) . . . . ?
N2 C201 C206 C205 178.1(3) . . . . ?
Mo2 O31 C31 C36 -40.5(5) . . . . ?
Mo2 O31 C31 C32 142.4(3) . . . . yes
O31 C31 C32 C33 -179.9(3) . . . . ?
C36 C31 C32 C33 3.0(5) . . . . ?
O31 C31 C32 C71 -0.9(5) . . . . ?
C36 C31 C32 C71 -178.1(4) . . . . ?
C31 C32 C33 C34 -1.9(6) . . . . ?
C71 C32 C33 C34 179.2(4) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C32 C33 C34 C75 175.2(4) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C75 C34 C35 C36 -174.1(4) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C34 C35 C36 C37 -177.9(4) . . . . ?
O31 C31 C36 C35 -179.3(3) . . . . ?
C32 C31 C36 C35 -2.1(6) . . . . ?
O31 C31 C36 C37 -1.6(6) . . . . ?
C32 C31 C36 C37 175.6(3) . . . . ?
C35 C36 C37 N3 -174.6(4) . . . . ?
C31 C36 C37 N3 7.6(6) . . . . ?
C36 C37 N3 C301 -179.6(4) . . . . yes
C36 C37 N3 Mo2 17.0(5) . . . . yes
C37 N3 C301 C302 130.8(4) . . . . yes
Mo2 N3 C301 C302 -66.7(4) . . . . ?
C37 N3 C301 C306 -49.2(5) . . . . ?
Mo2 N3 C301 C306 113.3(3) . . . . ?
C306 C301 C302 C303 2.0(5) . . . . ?
N3 C301 C302 C303 -178.1(3) . . . . ?
C301 C302 C303 C304 -0.1(6) . . . . ?
C302 C303 C304 C305 -1.2(6) . . . . ?
C303 C304 C305 C306 0.5(6) . . . . ?
C304 C305 C306 C301 1.4(6) . . . . ?
C302 C301 C306 C305 -2.6(5) . . . . ?
N3 C301 C306 C305 177.4(3) . . . . ?
Mo2 O41 C41 C46 -39.9(5) . . . . ?
Mo2 O41 C41 C42 141.8(3) . . . . yes
O41 C41 C42 C43 178.3(3) . . . . ?
C46 C41 C42 C43 0.0(5) . . . . ?
O41 C41 C42 C81 -2.3(5) . . . . ?
C46 C41 C42 C81 179.3(3) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C81 C42 C43 C44 -179.9(3) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C42 C43 C44 C85 178.7(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C85 C44 C45 C46 -178.1(4) . . . . ?
O41 C41 C46 C45 -177.6(3) . . . . ?
C42 C41 C46 C45 0.7(6) . . . . ?
O41 C41 C46 C47 -2.6(6) . . . . ?
C42 C41 C46 C47 175.7(4) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C44 C45 C46 C47 -176.1(4) . . . . ?
C41 C46 C47 N4 8.8(6) . . . . ?
C45 C46 C47 N4 -176.0(4) . . . . ?
C46 C47 N4 C401 -178.6(4) . . . . yes
C46 C47 N4 Mo2 16.0(5) . . . . yes
C47 N4 C401 C406 -57.6(5) . . . . ?
Mo2 N4 C401 C406 107.6(4) . . . . ?
C47 N4 C401 C402 122.8(4) . . . . yes
Mo2 N4 C401 C402 -72.0(4) . . . . ?
C406 C401 C402 C403 0.7(6) . . . . ?
N4 C401 C402 C403 -179.7(4) . . . . ?
C401 C402 C403 C404 -0.7(6) . . . . ?
C402 C403 C404 C405 0.1(7) . . . . ?
C403 C404 C405 C406 0.4(6) . . . . ?
C404 C405 C406 C401 -0.3(6) . . . . ?
C402 C401 C406 C405 -0.3(6) . . . . ?
N4 C401 C406 C405 -179.8(4) . . . . ?
C13 C12 C51 C53 116.7(4) . . . . ?
C11 C12 C51 C53 -61.2(5) . . . . ?
C13 C12 C51 C54 -121.1(4) . . . . ?
C11 C12 C51 C54 61.0(5) . . . . ?
C13 C12 C51 C52 -2.9(5) . . . . ?
C11 C12 C51 C52 179.2(4) . . . . ?
C15 C14 C55 C56 -1.6(5) . . . . ?
C13 C14 C55 C56 178.7(4) . . . . ?
C15 C14 C55 C57 118.3(4) . . . . ?
C13 C14 C55 C57 -61.4(5) . . . . ?
C15 C14 C55 C58 -121.9(4) . . . . ?
C13 C14 C55 C58 58.4(5) . . . . ?
C23 C22 C61 C63 122.8(4) . . . . ?
C21 C22 C61 C63 -54.9(5) . . . . ?
C23 C22 C61 C62 3.4(5) . . . . ?
C21 C22 C61 C62 -174.4(3) . . . . ?
C23 C22 C61 C64 -116.5(4) . . . . ?
C21 C22 C61 C64 65.7(4) . . . . ?
C25 C24 C65 C68 77.4(5) . . . . ?
C23 C24 C65 C68 -99.4(5) . . . . ?
C25 C24 C65 C67 -44.8(5) . . . . ?
C23 C24 C65 C67 138.4(4) . . . . ?
C25 C24 C65 C66 -163.1(4) . . . . ?
C23 C24 C65 C66 20.0(5) . . . . ?
C33 C32 C71 C73 117.3(4) . . . . ?
C31 C32 C71 C73 -61.6(5) . . . . ?
C33 C32 C71 C74 -121.4(4) . . . . ?
C31 C32 C71 C74 59.7(5) . . . . ?
C33 C32 C71 C72 -2.3(5) . . . . ?
C31 C32 C71 C72 178.8(3) . . . . ?
C35 C34 C75 C77 98.1(5) . . . . ?
C33 C34 C75 C77 -77.0(5) . . . . ?
C35 C34 C75 C76 -23.7(6) . . . . ?
C33 C34 C75 C76 161.2(4) . . . . ?
C35 C34 C75 C78 -144.2(4) . . . . ?
C33 C34 C75 C78 40.6(5) . . . . ?
C43 C42 C81 C84 -117.7(4) . . . . ?
C41 C42 C81 C84 63.0(4) . . . . ?
C43 C42 C81 C83 121.3(4) . . . . ?
C41 C42 C81 C83 -58.0(4) . . . . ?
C43 C42 C81 C82 1.9(5) . . . . ?
C41 C42 C81 C82 -177.4(3) . . . . ?
C45 C44 C85 C88 78.3(5) . . . . ?
C43 C44 C85 C88 -99.9(5) . . . . ?
C45 C44 C85 C87 -43.3(6) . . . . ?
C43 C44 C85 C87 138.5(4) . . . . ?
C45 C44 C85 C86 -163.1(4) . . . . ?
C43 C44 C85 C86 18.7(5) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.092

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NZLS5
_database_code_depnum_ccdc_archive 'CCDC 1476037'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 Mo N O5'
_chemical_formula_sum            'C26 H33 Mo N O5'
_chemical_formula_weight         535.47

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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1713(10)
_cell_length_b                   19.2747(15)
_cell_length_c                   23.7171(19)
_cell_angle_alpha                109.3961(15)
_cell_angle_beta                 91.7499(16)
_cell_angle_gamma                101.7046(15)
_cell_volume                     5110.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      35.61

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139145
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29772
_reflns_number_gt                20808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL).
 
 The H atoms bonded to a C atom of a N=CH group or to the central C atom of
 an acac ligand were put at the external bisectors of the X-C-C angles at
 C-H distances of 0.95 Å but the individual isotropic displacement
 parameters were free to refine (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT112_NZLS5               
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem.     I     90%Fit
RESPONSE:
 The presence of an I centering was checked, but could not be confirmed for
 the 139221 reflections, but the presence of pseudo-symmetry is evident:
 There are 69944 reflections with H+K+L=2n [max(I) = 1000.00], of which 
 32471 reflections have I/sigma(I) > 3.0 [mean(I/sigma(I)) = 14.69(3)].
 There are 69277 reflections with H+K+L=2n+1 [max(I) = 21.83], of which 
 40556 reflections have I/sigma(I) > 3.0 [mean(I/sigma(I)) = 7.93(2)].
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.8924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29772
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.14050(2) 0.23808(2) 1.03848(2) 0.00999(4) Uani 1 1 d . . . . .
O1 O 0.05044(11) 0.15335(7) 1.02727(6) 0.0182(3) Uani 1 1 d . . . . .
O2 O 0.09321(11) 0.30023(7) 1.09718(6) 0.0149(3) Uani 1 1 d . . . . .
O11 O 0.27058(10) 0.22683(7) 1.08016(5) 0.0119(2) Uani 1 1 d . . . . .
C11 C 0.37760(15) 0.22779(9) 1.06724(7) 0.0099(3) Uani 1 1 d . . . . .
C12 C 0.42954(15) 0.17007(9) 1.07185(7) 0.0098(3) Uani 1 1 d . . . . .
C13 C 0.54118(15) 0.17537(9) 1.05896(8) 0.0113(3) Uani 1 1 d . . . . .
H13 H 0.5763 0.1361 1.0603 0.015(4) Uiso 1 1 calc R U . . .
C14 C 0.60544(15) 0.23501(9) 1.04401(7) 0.0102(3) Uani 1 1 d . . . . .
C15 C 0.55263(15) 0.29118(9) 1.04068(8) 0.0110(3) Uani 1 1 d . . . . .
H15 H 0.5938 0.3327 1.0313 0.015(4) Uiso 1 1 calc R U . . .
C16 C 0.43900(15) 0.28722(9) 1.05104(8) 0.0106(3) Uani 1 1 d . . . . .
C120 C 0.36379(15) 0.10351(9) 1.08798(8) 0.0119(3) Uani 1 1 d . . . . .
C121 C 0.44034(17) 0.05152(10) 1.09465(9) 0.0188(4) Uani 1 1 d . . . . .
H121 H 0.4686 0.0291 1.0560 0.028(4) Uiso 1 1 calc R U . . .
H122 H 0.3970 0.0114 1.1071 0.028(4) Uiso 1 1 calc R U . . .
H123 H 0.5041 0.0810 1.1250 0.028(4) Uiso 1 1 calc R U . . .
C122 C 0.31466(17) 0.13180(10) 1.14840(8) 0.0177(4) Uani 1 1 d . . . . .
H124 H 0.3759 0.1625 1.1800 0.025(4) Uiso 1 1 calc R U . . .
H125 H 0.2756 0.0885 1.1585 0.025(4) Uiso 1 1 calc R U . . .
H126 H 0.2612 0.1624 1.1451 0.025(4) Uiso 1 1 calc R U . . .
C123 C 0.26846(17) 0.05607(10) 1.03755(9) 0.0211(4) Uani 1 1 d . . . . .
H127 H 0.2163 0.0873 1.0337 0.019(3) Uiso 1 1 calc R U . . .
H128 H 0.2276 0.0129 1.0473 0.019(3) Uiso 1 1 calc R U . . .
H129 H 0.3008 0.0378 0.9995 0.019(3) Uiso 1 1 calc R U . . .
C140 C 0.72881(16) 0.23619(10) 1.03269(8) 0.0136(3) Uani 1 1 d . . . . .
C141 C 0.78636(15) 0.30797(10) 1.02150(9) 0.0203(4) Uani 1 1 d . . . . .
H141 H 0.7484 0.3102 0.9853 0.032(4) Uiso 1 1 calc R U . . .
H142 H 0.8657 0.3075 1.0159 0.032(4) Uiso 1 1 calc R U . . .
H143 H 0.7819 0.3522 1.0561 0.032(4) Uiso 1 1 calc R U . . .
C142 C 0.79390(16) 0.23310(12) 1.08762(10) 0.0269(4) Uani 1 1 d . . . . .
H144 H 0.8725 0.2329 1.0800 0.043(4) Uiso 1 1 calc R U . . .
H145 H 0.7595 0.1871 1.0954 0.043(4) Uiso 1 1 calc R U . . .
H146 H 0.7914 0.2774 1.1227 0.043(4) Uiso 1 1 calc R U . . .
C143 C 0.73531(19) 0.16796(11) 0.97718(10) 0.0341(5) Uani 1 1 d . . . . .
H147 H 0.6925 0.1696 0.9422 0.045(4) Uiso 1 1 calc R U . . .
H148 H 0.7032 0.1212 0.9845 0.045(4) Uiso 1 1 calc R U . . .
H149 H 0.8143 0.1696 0.9696 0.045(4) Uiso 1 1 calc R U . . .
C17 C 0.38901(15) 0.34593(9) 1.04192(8) 0.0118(3) Uani 1 1 d . . . . .
H17 H 0.4393 0.3900 1.0407 0.023(6) Uiso 1 1 calc R . . . .
N1 N 0.28236(13) 0.34306(8) 1.03538(6) 0.0107(3) Uani 1 1 d . . . . .
C101 C 0.24906(15) 0.40255(9) 1.02019(8) 0.0107(3) Uani 1 1 d . . . . .
C102 C 0.29143(16) 0.42182(10) 0.97185(8) 0.0161(4) Uani 1 1 d . . . . .
H102 H 0.3472 0.3986 0.9510 0.020(2) Uiso 1 1 calc R U . . .
C103 C 0.25125(18) 0.47541(11) 0.95449(9) 0.0208(4) Uani 1 1 d . . . . .
H103 H 0.2794 0.4886 0.9216 0.020(2) Uiso 1 1 calc R U . . .
C104 C 0.17019(17) 0.50928(10) 0.98533(9) 0.0196(4) Uani 1 1 d . . . . .
H104 H 0.1422 0.5453 0.9733 0.020(2) Uiso 1 1 calc R U . . .
C105 C 0.12989(16) 0.49062(10) 1.03371(9) 0.0167(4) Uani 1 1 d . . . . .
H105 H 0.0757 0.5150 1.0552 0.020(2) Uiso 1 1 calc R U . . .
C106 C 0.16794(15) 0.43666(9) 1.05113(8) 0.0124(3) Uani 1 1 d . . . . .
H106 H 0.1389 0.4233 1.0838 0.020(2) Uiso 1 1 calc R U . . .
C21 C 0.00715(19) 0.30155(12) 0.89596(9) 0.0253(5) Uani 1 1 d . . . . .
H211 H -0.0710 0.2730 0.8910 0.039(4) Uiso 1 1 calc R U . . .
H212 H 0.0295 0.3022 0.8568 0.039(4) Uiso 1 1 calc R U . . .
H213 H 0.0133 0.3534 0.9232 0.039(4) Uiso 1 1 calc R U . . .
C22 C 0.08320(16) 0.26482(10) 0.92179(8) 0.0159(4) Uani 1 1 d . . . . .
O22 O 0.06263(11) 0.26455(7) 0.97519(5) 0.0140(2) Uani 1 1 d . . . . .
C23 C 0.16554(18) 0.23485(10) 0.89020(8) 0.0190(4) Uani 1 1 d . . . . .
H23 H 0.1755 0.2395 0.8519 0.017(5) Uiso 1 1 calc R . . . .
C24 C 0.23603(16) 0.19749(10) 0.91209(8) 0.0151(4) Uani 1 1 d . . . . .
O24 O 0.22947(11) 0.18834(7) 0.96215(6) 0.0146(3) Uani 1 1 d . . . . .
C25 C 0.32473(18) 0.16685(11) 0.87504(9) 0.0222(4) Uani 1 1 d . . . . .
H251 H 0.3939 0.2065 0.8836 0.043(4) Uiso 1 1 calc R U . . .
H252 H 0.2976 0.1498 0.8323 0.043(4) Uiso 1 1 calc R U . . .
H253 H 0.3406 0.1242 0.8851 0.043(4) Uiso 1 1 calc R U . . .
Mo2 Mo 0.39889(2) 0.48408(2) 0.78365(2) 0.01051(4) Uani 1 1 d . . . . .
O3 O 0.31082(11) 0.39763(7) 0.76972(6) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.34571(11) 0.54376(7) 0.84080(6) 0.0165(3) Uani 1 1 d . . . . .
O31 O 0.52663(10) 0.47381(7) 0.82779(5) 0.0113(2) Uani 1 1 d . . . . .
C31 C 0.63452(14) 0.47468(9) 0.81609(7) 0.0093(3) Uani 1 1 d . . . . .
C32 C 0.68570(14) 0.41751(9) 0.82197(7) 0.0093(3) Uani 1 1 d . . . . .
C33 C 0.79814(15) 0.42269(9) 0.80988(7) 0.0113(3) Uani 1 1 d . . . . .
H33 H 0.8332 0.3840 0.8126 0.012(3) Uiso 1 1 calc R U . . .
C34 C 0.86284(15) 0.48110(9) 0.79403(7) 0.0098(3) Uani 1 1 d . . . . .
C35 C 0.81006(15) 0.53714(9) 0.78971(8) 0.0106(3) Uani 1 1 d . . . . .
H35 H 0.8517 0.5781 0.7799 0.012(3) Uiso 1 1 calc R U . . .
C36 C 0.69665(14) 0.53404(9) 0.79964(8) 0.0095(3) Uani 1 1 d . . . . .
C320 C 0.61965(15) 0.35178(9) 0.83912(8) 0.0121(3) Uani 1 1 d . . . . .
C321 C 0.69635(16) 0.30129(10) 0.84833(8) 0.0171(4) Uani 1 1 d . . . . .
H321 H 0.7591 0.3320 0.8791 0.025(3) Uiso 1 1 calc R U . . .
H322 H 0.7262 0.2780 0.8104 0.025(3) Uiso 1 1 calc R U . . .
H323 H 0.6527 0.2618 0.8614 0.025(3) Uiso 1 1 calc R U . . .
C322 C 0.56767(17) 0.38133(10) 0.89849(9) 0.0182(4) Uani 1 1 d . . . . .
H324 H 0.5126 0.4100 0.8932 0.030(4) Uiso 1 1 calc R U . . .
H325 H 0.6274 0.4142 0.9302 0.030(4) Uiso 1 1 calc R U . . .
H326 H 0.5300 0.3386 0.9097 0.030(4) Uiso 1 1 calc R U . . .
C323 C 0.52647(17) 0.30249(10) 0.78802(9) 0.0205(4) Uani 1 1 d . . . . .
H327 H 0.5608 0.2828 0.7508 0.026(3) Uiso 1 1 calc R U . . .
H328 H 0.4749 0.3330 0.7821 0.026(3) Uiso 1 1 calc R U . . .
H329 H 0.4845 0.2603 0.7986 0.026(3) Uiso 1 1 calc R U . . .
C340 C 0.98730(15) 0.48606(10) 0.78322(8) 0.0123(3) Uani 1 1 d . . . . .
C341 C 1.03034(18) 0.41931(12) 0.78911(11) 0.0332(5) Uani 1 1 d . . . . .
H341 H 0.9863 0.3723 0.7595 0.072(6) Uiso 1 1 calc R U . . .
H342 H 1.0223 0.4177 0.8297 0.072(6) Uiso 1 1 calc R U . . .
H343 H 1.1100 0.4252 0.7820 0.072(6) Uiso 1 1 calc R U . . .
C342 C 1.00453(19) 0.48842(14) 0.72028(9) 0.0346(5) Uani 1 1 d . . . . .
H344 H 0.9600 0.4419 0.6902 0.074(6) Uiso 1 1 calc R U . . .
H345 H 1.0846 0.4929 0.7143 0.074(6) Uiso 1 1 calc R U . . .
H346 H 0.9800 0.5320 0.7160 0.074(6) Uiso 1 1 calc R U . . .
C343 C 1.05906(16) 0.55877(11) 0.82993(9) 0.0262(4) Uani 1 1 d . . . . .
H347 H 1.1383 0.5639 0.8219 0.055(5) Uiso 1 1 calc R U . . .
H348 H 1.0522 0.5563 0.8703 0.055(5) Uiso 1 1 calc R U . . .
H349 H 1.0325 0.6024 0.8273 0.055(5) Uiso 1 1 calc R U . . .
C37 C 0.64768(15) 0.59314(9) 0.79052(7) 0.0103(3) Uani 1 1 d . . . . .
H37 H 0.6984 0.6372 0.7897 0.013(5) Uiso 1 1 calc R . . . .
N3 N 0.54106(12) 0.59034(8) 0.78350(6) 0.0098(3) Uani 1 1 d . . . . .
C301 C 0.50799(15) 0.64995(9) 0.76813(7) 0.0096(3) Uani 1 1 d . . . . .
C302 C 0.55147(16) 0.66958(9) 0.72034(8) 0.0146(3) Uani 1 1 d . . . . .
H302 H 0.6082 0.6468 0.7002 0.018(2) Uiso 1 1 calc R U . . .
C303 C 0.51164(17) 0.72272(10) 0.70203(9) 0.0184(4) Uani 1 1 d . . . . .
H303 H 0.5414 0.7364 0.6697 0.018(2) Uiso 1 1 calc R U . . .
C304 C 0.42787(17) 0.75545(10) 0.73166(9) 0.0182(4) Uani 1 1 d . . . . .
H304 H 0.3992 0.7908 0.7189 0.018(2) Uiso 1 1 calc R U . . .
C305 C 0.38628(16) 0.73657(9) 0.77967(8) 0.0150(3) Uani 1 1 d . . . . .
H305 H 0.3309 0.7603 0.8004 0.018(2) Uiso 1 1 calc R U . . .
C306 C 0.42456(15) 0.68320(9) 0.79801(8) 0.0119(3) Uani 1 1 d . . . . .
H306 H 0.3944 0.6697 0.8303 0.018(2) Uiso 1 1 calc R U . . .
C41 C 0.27991(19) 0.54953(11) 0.63866(9) 0.0234(4) Uani 1 1 d . . . . .
H411 H 0.2867 0.6014 0.6661 0.038(4) Uiso 1 1 calc R U . . .
H412 H 0.2008 0.5221 0.6321 0.038(4) Uiso 1 1 calc R U . . .
H413 H 0.3059 0.5505 0.6002 0.038(4) Uiso 1 1 calc R U . . .
C42 C 0.35096(16) 0.51068(9) 0.66559(8) 0.0156(4) Uani 1 1 d . . . . .
O42 O 0.32638(11) 0.51066(7) 0.71863(6) 0.0147(3) Uani 1 1 d . . . . .
C43 C 0.43336(18) 0.47951(10) 0.63513(8) 0.0204(4) Uani 1 1 d . . . . .
H43 H 0.4451 0.4834 0.5968 0.023(6) Uiso 1 1 calc R . . . .
C44 C 0.50156(16) 0.44182(9) 0.65863(8) 0.0164(4) Uani 1 1 d . . . . .
O44 O 0.49428(11) 0.43501(7) 0.70940(6) 0.0151(3) Uani 1 1 d . . . . .
C45 C 0.59030(18) 0.40960(11) 0.62273(9) 0.0237(4) Uani 1 1 d . . . . .
H451 H 0.6043 0.3671 0.6336 0.067(6) Uiso 1 1 calc R U . . .
H452 H 0.6603 0.4487 0.6314 0.067(6) Uiso 1 1 calc R U . . .
H453 H 0.5643 0.3920 0.5798 0.067(6) Uiso 1 1 calc R U . . .
Mo3 Mo 0.64719(2) 0.74071(2) 0.53146(2) 0.01166(4) Uani 1 1 d . . . . .
O5 O 0.55843(11) 0.65432(7) 0.51562(6) 0.0199(3) Uani 1 1 d . . . . .
O6 O 0.59343(11) 0.79956(7) 0.58946(6) 0.0173(3) Uani 1 1 d . . . . .
O51 O 0.77388(11) 0.72868(7) 0.57545(5) 0.0123(2) Uani 1 1 d . . . . .
C51 C 0.88143(15) 0.72881(9) 0.56331(7) 0.0104(3) Uani 1 1 d . . . . .
C52 C 0.93133(15) 0.67003(9) 0.56714(8) 0.0108(3) Uani 1 1 d . . . . .
C53 C 1.04360(15) 0.67438(9) 0.55475(7) 0.0113(3) Uani 1 1 d . . . . .
H53 H 1.0773 0.6344 0.5557 0.016(4) Uiso 1 1 calc R U . . .
C54 C 1.10953(15) 0.73409(9) 0.54096(7) 0.0109(3) Uani 1 1 d . . . . .
C55 C 1.05816(15) 0.79190(10) 0.53862(8) 0.0119(3) Uani 1 1 d . . . . .
H55 H 1.1008 0.8336 0.5301 0.016(4) Uiso 1 1 calc R U . . .
C56 C 0.94495(15) 0.78918(9) 0.54862(8) 0.0108(3) Uani 1 1 d . . . . .
C520 C 0.86375(15) 0.60314(9) 0.58245(8) 0.0127(3) Uani 1 1 d . . . . .
C521 C 0.93812(17) 0.54922(10) 0.58810(9) 0.0192(4) Uani 1 1 d . . . . .
H521 H 1.0019 0.5774 0.6188 0.024(3) Uiso 1 1 calc R U . . .
H522 H 0.9664 0.5273 0.5494 0.024(3) Uiso 1 1 calc R U . . .
H523 H 0.8932 0.5088 0.5996 0.024(3) Uiso 1 1 calc R U . . .
C522 C 0.81489(17) 0.63080(10) 0.64279(8) 0.0183(4) Uani 1 1 d . . . . .
H524 H 0.8764 0.6606 0.6745 0.024(3) Uiso 1 1 calc R U . . .
H525 H 0.7748 0.5873 0.6523 0.024(3) Uiso 1 1 calc R U . . .
H526 H 0.7623 0.6622 0.6400 0.024(3) Uiso 1 1 calc R U . . .
C523 C 0.76818(19) 0.55748(11) 0.53198(9) 0.0242(4) Uani 1 1 d . . . . .
H527 H 0.7252 0.5147 0.5415 0.023(3) Uiso 1 1 calc R U . . .
H528 H 0.8004 0.5387 0.4940 0.023(3) Uiso 1 1 calc R U . . .
H529 H 0.7180 0.5899 0.5282 0.023(3) Uiso 1 1 calc R U . . .
C540 C 1.23412(16) 0.73861(10) 0.53037(8) 0.0137(3) Uani 1 1 d . . . . .
C541 C 1.27462(17) 0.66933(11) 0.53322(11) 0.0290(5) Uani 1 1 d . . . . .
H541 H 1.2634 0.6642 0.5725 0.052(5) Uiso 1 1 calc R U . . .
H542 H 1.3550 0.6756 0.5275 0.052(5) Uiso 1 1 calc R U . . .
H543 H 1.2314 0.6239 0.5015 0.052(5) Uiso 1 1 calc R U . . .
C542 C 1.25301(18) 0.74540(12) 0.46871(9) 0.0285(4) Uani 1 1 d . . . . .
H544 H 1.2078 0.7006 0.4372 0.050(5) Uiso 1 1 calc R U . . .
H545 H 1.3331 0.7494 0.4627 0.050(5) Uiso 1 1 calc R U . . .
H546 H 1.2303 0.7905 0.4667 0.050(5) Uiso 1 1 calc R U . . .
C543 C 1.30671(16) 0.80859(11) 0.57944(9) 0.0246(4) Uani 1 1 d . . . . .
H547 H 1.2813 0.8537 0.5794 0.044(4) Uiso 1 1 calc R U . . .
H548 H 1.3859 0.8139 0.5714 0.044(4) Uiso 1 1 calc R U . . .
H549 H 1.2992 0.8028 0.6188 0.044(4) Uiso 1 1 calc R U . . .
C57 C 0.89674(15) 0.84953(9) 0.54099(8) 0.0119(3) Uani 1 1 d . . . . .
H57 H 0.9481 0.8939 0.5412 0.018(6) Uiso 1 1 calc R . . . .
N5 N 0.79052(13) 0.84780(8) 0.53397(6) 0.0108(3) Uani 1 1 d . . . . .
C501 C 0.75891(15) 0.90908(9) 0.52054(8) 0.0106(3) Uani 1 1 d . . . . .
C502 C 0.80420(16) 0.93106(10) 0.47393(8) 0.0149(3) Uani 1 1 d . . . . .
H502 H 0.8605 0.9084 0.4532 0.017(2) Uiso 1 1 calc R U . . .
C503 C 0.76638(17) 0.98650(10) 0.45793(8) 0.0184(4) Uani 1 1 d . . . . .
H503 H 0.7968 1.0013 0.4262 0.017(2) Uiso 1 1 calc R U . . .
C504 C 0.68408(17) 1.01998(10) 0.48853(9) 0.0186(4) Uani 1 1 d . . . . .
H504 H 0.6582 1.0576 0.4777 0.017(2) Uiso 1 1 calc R U . . .
C505 C 0.64009(16) 0.99820(10) 0.53500(8) 0.0166(4) Uani 1 1 d . . . . .
H505 H 0.5847 1.0216 0.5561 0.017(2) Uiso 1 1 calc R U . . .
C506 C 0.67628(15) 0.94234(10) 0.55103(8) 0.0131(3) Uani 1 1 d . . . . .
H506 H 0.6449 0.9272 0.5824 0.017(2) Uiso 1 1 calc R U . . .
C61 C 0.5327(2) 0.81022(12) 0.38783(9) 0.0269(5) Uani 1 1 d . . . . .
H611 H 0.4531 0.7838 0.3820 0.038(4) Uiso 1 1 calc R U . . .
H612 H 0.5579 0.8104 0.3490 0.038(4) Uiso 1 1 calc R U . . .
H613 H 0.5414 0.8623 0.4152 0.038(4) Uiso 1 1 calc R U . . .
C62 C 0.60233(17) 0.77062(10) 0.41429(9) 0.0184(4) Uani 1 1 d . . . . .
O62 O 0.57722(11) 0.77002(7) 0.46730(6) 0.0173(3) Uani 1 1 d . . . . .
C63 C 0.68462(18) 0.73875(11) 0.38376(9) 0.0215(4) Uani 1 1 d . . . . .
H63 H 0.6968 0.7428 0.3455 0.015(5) Uiso 1 1 calc R . . . .
C64 C 0.75192(16) 0.70020(10) 0.40671(8) 0.0166(4) Uani 1 1 d . . . . .
O64 O 0.74380(11) 0.69292(7) 0.45745(6) 0.0155(3) Uani 1 1 d . . . . .
C65 C 0.83964(18) 0.66649(11) 0.37047(9) 0.0237(4) Uani 1 1 d . . . . .
H651 H 0.9098 0.7051 0.3781 0.057(5) Uiso 1 1 calc R U . . .
H652 H 0.8125 0.6479 0.3276 0.057(5) Uiso 1 1 calc R U . . .
H653 H 0.8536 0.6245 0.3821 0.057(5) Uiso 1 1 calc R U . . .
Mo4 Mo 0.88708(2) 0.99244(2) 0.28471(2) 0.00979(4) Uani 1 1 d . . . . .
O7 O 0.79584(11) 0.90715(7) 0.27074(6) 0.0186(3) Uani 1 1 d . . . . .
O8 O 0.83804(11) 1.05278(7) 0.34385(6) 0.0153(3) Uani 1 1 d . . . . .
O71 O 1.01517(10) 0.97874(7) 0.32597(5) 0.0116(2) Uani 1 1 d . . . . .
C71 C 1.12224(14) 0.97947(9) 0.31305(7) 0.0093(3) Uani 1 1 d . . . . .
C72 C 1.17288(15) 0.92018(9) 0.31558(7) 0.0097(3) Uani 1 1 d . . . . .
C73 C 1.28474(15) 0.92575(9) 0.30311(7) 0.0108(3) Uani 1 1 d . . . . .
H73 H 1.3189 0.8857 0.3034 0.015(4) Uiso 1 1 calc R U . . .
C74 C 1.35077(15) 0.98619(9) 0.29017(7) 0.0097(3) Uani 1 1 d . . . . .
C75 C 1.29919(15) 1.04376(9) 0.28880(8) 0.0101(3) Uani 1 1 d . . . . .
H75 H 1.3415 1.0861 0.2810 0.015(4) Uiso 1 1 calc R U . . .
C76 C 1.18503(14) 1.04004(9) 0.29887(8) 0.0099(3) Uani 1 1 d . . . . .
C720 C 1.10588(15) 0.85262(9) 0.33025(8) 0.0117(3) Uani 1 1 d . . . . .
C721 C 1.18003(17) 0.79753(10) 0.33285(9) 0.0193(4) Uani 1 1 d . . . . .
H721 H 1.1358 0.7564 0.3439 0.027(3) Uiso 1 1 calc R U . . .
H722 H 1.2453 0.8245 0.3629 0.027(3) Uiso 1 1 calc R U . . .
H723 H 1.2062 0.7766 0.2934 0.027(3) Uiso 1 1 calc R U . . .
C722 C 1.06126(17) 0.87973(10) 0.39191(8) 0.0173(4) Uani 1 1 d . . . . .
H724 H 1.1247 0.9078 0.4229 0.028(4) Uiso 1 1 calc R U . . .
H725 H 1.0206 0.8360 0.4010 0.028(4) Uiso 1 1 calc R U . . .
H726 H 1.0100 0.9127 0.3911 0.028(4) Uiso 1 1 calc R U . . .
C723 C 1.00733(17) 0.80886(10) 0.28099(9) 0.0205(4) Uani 1 1 d . . . . .
H727 H 0.9663 0.7648 0.2896 0.026(3) Uiso 1 1 calc R U . . .
H728 H 1.0368 0.7921 0.2419 0.026(3) Uiso 1 1 calc R U . . .
H729 H 0.9562 0.8418 0.2801 0.026(3) Uiso 1 1 calc R U . . .
C740 C 1.47423(15) 0.98693(10) 0.27878(8) 0.0130(3) Uani 1 1 d . . . . .
C741 C 1.53365(16) 1.06038(10) 0.27134(9) 0.0218(4) Uani 1 1 d . . . . .
H741 H 1.5286 1.1030 0.3071 0.046(4) Uiso 1 1 calc R U . . .
H742 H 1.4974 1.0654 0.2359 0.046(4) Uiso 1 1 calc R U . . .
H743 H 1.6131 1.0600 0.2662 0.046(4) Uiso 1 1 calc R U . . .
C742 C 1.53755(17) 0.97912(13) 0.33254(11) 0.0329(5) Uani 1 1 d . . . . .
H744 H 1.5359 1.0220 0.3688 0.068(5) Uiso 1 1 calc R U . . .
H745 H 1.6160 0.9783 0.3248 0.068(5) Uiso 1 1 calc R U . . .
H746 H 1.5011 0.9320 0.3383 0.068(5) Uiso 1 1 calc R U . . .
C743 C 1.4793(2) 0.92079(12) 0.22175(11) 0.0374(6) Uani 1 1 d . . . . .
H747 H 1.5583 0.9214 0.2143 0.062(5) Uiso 1 1 calc R U . . .
H748 H 1.4385 0.9255 0.1874 0.062(5) Uiso 1 1 calc R U . . .
H749 H 1.4445 0.8731 0.2270 0.062(5) Uiso 1 1 calc R U . . .
C77 C 1.13662(15) 1.10036(9) 0.29155(7) 0.0106(3) Uani 1 1 d . . . . .
H77 H 1.1877 1.1448 0.2917 0.015(5) Uiso 1 1 calc R . . . .
N7 N 1.03007(12) 1.09830(8) 0.28482(6) 0.0100(3) Uani 1 1 d . . . . .
C701 C 0.99841(15) 1.15963(9) 0.27175(7) 0.0102(3) Uani 1 1 d . . . . .
C702 C 1.04210(16) 1.18204(10) 0.22515(8) 0.0146(3) Uani 1 1 d . . . . .
H702 H 1.0970 1.1588 0.2034 0.017(2) Uiso 1 1 calc R U . . .
C703 C 1.00535(17) 1.23849(10) 0.21046(8) 0.0184(4) Uani 1 1 d . . . . .
H703 H 1.0353 1.2538 0.1788 0.017(2) Uiso 1 1 calc R U . . .
C704 C 0.92458(17) 1.27247(10) 0.24236(8) 0.0178(4) Uani 1 1 d . . . . .
H704 H 0.8989 1.3107 0.2323 0.017(2) Uiso 1 1 calc R U . . .
C705 C 0.88173(16) 1.25017(10) 0.28887(8) 0.0154(4) Uani 1 1 d . . . . .
H705 H 0.8277 1.2741 0.3110 0.017(2) Uiso 1 1 calc R U . . .
C706 C 0.91693(15) 1.19318(9) 0.30350(8) 0.0120(3) Uani 1 1 d . . . . .
H706 H 0.8859 1.1774 0.3347 0.017(2) Uiso 1 1 calc R U . . .
C81 C 0.7590(2) 1.06102(12) 0.14374(9) 0.0268(5) Uani 1 1 d . . . . .
H811 H 0.7678 1.1133 0.1708 0.045(4) Uiso 1 1 calc R U . . .
H812 H 0.6802 1.0339 0.1399 0.045(4) Uiso 1 1 calc R U . . .
H813 H 0.7800 1.0607 0.1041 0.045(4) Uiso 1 1 calc R U . . .
C82 C 0.83401(17) 1.02294(10) 0.16890(8) 0.0161(4) Uani 1 1 d . . . . .
O82 O 0.81193(11) 1.02177(7) 0.22199(6) 0.0144(3) Uani 1 1 d . . . . .
C83 C 0.91621(17) 0.99306(10) 0.13704(8) 0.0181(4) Uani 1 1 d . . . . .
H83 H 0.9273 0.9988 0.0992 0.016(5) Uiso 1 1 calc R . . . .
C84 C 0.98490(16) 0.95402(9) 0.15849(8) 0.0148(3) Uani 1 1 d . . . . .
O84 O 0.97775(11) 0.94433(7) 0.20819(5) 0.0136(2) Uani 1 1 d . . . . .
C85 C 1.07287(17) 0.92272(11) 0.12103(9) 0.0208(4) Uani 1 1 d . . . . .
H851 H 1.0878 0.8796 0.1307 0.045(4) Uiso 1 1 calc R U . . .
H852 H 1.1426 0.9619 0.1296 0.045(4) Uiso 1 1 calc R U . . .
H853 H 1.0455 0.9062 0.0783 0.045(4) Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.7049(13) . yes
Mo1 O2 1.7103(12) . yes
Mo1 O11 1.9280(12) . yes
Mo1 O22 2.0075(12) . yes
Mo1 O24 2.1812(12) . yes
Mo1 N1 2.4021(15) . yes
O11 C11 1.345(2) . yes
C11 C16 1.407(2) . ?
C11 C12 1.418(2) . ?
C12 C13 1.393(2) . ?
C12 C120 1.536(2) . ?
C13 C14 1.408(2) . ?
C13 H13 0.95 . ?
C14 C15 1.388(2) . ?
C14 C140 1.530(2) . ?
C15 C16 1.403(2) . ?
C15 H15 0.95 . ?
C16 C17 1.460(2) . ?
C120 C123 1.540(3) . ?
C120 C121 1.540(2) . ?
C120 C122 1.541(2) . ?
C121 H121 0.98 . ?
C121 H122 0.98 . ?
C121 H123 0.98 . ?
C122 H124 0.98 . ?
C122 H125 0.98 . ?
C122 H126 0.98 . ?
C123 H127 0.98 . ?
C123 H128 0.98 . ?
C123 H129 0.98 . ?
C140 C142 1.528(3) . ?
C140 C141 1.529(2) . ?
C140 C143 1.539(3) . ?
C141 H141 0.98 . ?
C141 H142 0.98 . ?
C141 H143 0.98 . ?
C142 H144 0.98 . ?
C142 H145 0.98 . ?
C142 H146 0.98 . ?
C143 H147 0.98 . ?
C143 H148 0.98 . ?
C143 H149 0.98 . ?
C17 N1 1.290(2) . yes
C17 H17 0.95 . ?
N1 C101 1.436(2) . yes
C101 C106 1.390(2) . ?
C101 C102 1.400(2) . ?
C102 C103 1.397(2) . ?
C102 H102 0.95 . ?
C103 C104 1.387(3) . ?
C103 H103 0.95 . ?
C104 C105 1.387(3) . ?
C104 H104 0.95 . ?
C105 C106 1.391(2) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
C21 C22 1.501(3) . ?
C21 H211 0.98 . ?
C21 H212 0.98 . ?
C21 H213 0.98 . ?
C22 O22 1.300(2) . yes
C22 C23 1.376(3) . ?
C23 C24 1.413(3) . ?
C23 H23 0.95 . ?
C24 O24 1.259(2) . yes
C24 C25 1.503(3) . ?
C25 H251 0.98 . ?
C25 H252 0.98 . ?
C25 H253 0.98 . ?
Mo2 O3 1.7097(13) . yes
Mo2 O4 1.7028(13) . yes
Mo2 O31 1.9276(12) . yes
Mo2 O42 2.0110(12) . yes
Mo2 O44 2.1926(12) . yes
Mo2 N3 2.3992(15) . yes
O31 C31 1.348(2) . yes
C31 C36 1.413(2) . ?
C31 C32 1.413(2) . ?
C32 C33 1.397(2) . ?
C32 C320 1.538(2) . ?
C33 C34 1.403(2) . ?
C33 H33 0.95 . ?
C34 C35 1.393(2) . ?
C34 C340 1.533(2) . ?
C35 C36 1.400(2) . ?
C35 H35 0.95 . ?
C36 C37 1.460(2) . ?
C320 C321 1.537(2) . ?
C320 C323 1.540(2) . ?
C320 C322 1.541(2) . ?
C321 H321 0.98 . ?
C321 H322 0.98 . ?
C321 H323 0.98 . ?
C322 H324 0.98 . ?
C322 H325 0.98 . ?
C322 H326 0.98 . ?
C323 H327 0.98 . ?
C323 H328 0.98 . ?
C323 H329 0.98 . ?
C340 C342 1.528(3) . ?
C340 C341 1.529(2) . ?
C340 C343 1.539(3) . ?
C341 H341 0.98 . ?
C341 H342 0.98 . ?
C341 H343 0.98 . ?
C342 H344 0.98 . ?
C342 H345 0.98 . ?
C342 H346 0.98 . ?
C343 H347 0.98 . ?
C343 H348 0.98 . ?
C343 H349 0.98 . ?
C37 N3 1.291(2) . yes
C37 H37 0.95 . ?
N3 C301 1.439(2) . yes
C301 C302 1.396(2) . ?
C301 C306 1.397(2) . ?
C302 C303 1.399(2) . ?
C302 H302 0.95 . ?
C303 C304 1.393(3) . ?
C303 H303 0.95 . ?
C304 C305 1.386(3) . ?
C304 H304 0.95 . ?
C305 C306 1.394(2) . ?
C305 H305 0.95 . ?
C306 H306 0.95 . ?
C41 C42 1.504(3) . ?
C41 H411 0.98 . ?
C41 H412 0.98 . ?
C41 H413 0.98 . ?
C42 O42 1.302(2) . yes
C42 C43 1.374(3) . ?
C43 C44 1.419(3) . ?
C43 H43 0.95 . ?
C44 O44 1.258(2) . yes
C44 C45 1.501(3) . ?
C45 H451 0.98 . ?
C45 H452 0.98 . ?
C45 H453 0.98 . ?
Mo3 O5 1.7061(13) . yes
Mo3 O6 1.7109(13) . yes
Mo3 O51 1.9304(13) . yes
Mo3 O62 2.0119(13) . yes
Mo3 O64 2.1917(13) . yes
Mo3 N5 2.3997(15) . yes
O51 C51 1.349(2) . yes
C51 C56 1.412(2) . ?
C51 C52 1.416(2) . ?
C52 C53 1.398(2) . ?
C52 C520 1.539(2) . ?
C53 C54 1.402(2) . ?
C53 H53 0.95 . ?
C54 C55 1.399(2) . ?
C54 C540 1.534(2) . ?
C55 C56 1.399(2) . ?
C55 H55 0.95 . ?
C56 C57 1.463(2) . ?
C520 C522 1.536(2) . ?
C520 C523 1.536(3) . ?
C520 C521 1.544(2) . ?
C521 H521 0.98 . ?
C521 H522 0.98 . ?
C521 H523 0.98 . ?
C522 H524 0.98 . ?
C522 H525 0.98 . ?
C522 H526 0.98 . ?
C523 H527 0.98 . ?
C523 H528 0.98 . ?
C523 H529 0.98 . ?
C540 C542 1.531(3) . ?
C540 C541 1.535(2) . ?
C540 C543 1.538(3) . ?
C541 H541 0.98 . ?
C541 H542 0.98 . ?
C541 H543 0.98 . ?
C542 H544 0.98 . ?
C542 H545 0.98 . ?
C542 H546 0.98 . ?
C543 H547 0.98 . ?
C543 H548 0.98 . ?
C543 H549 0.98 . ?
C57 N5 1.291(2) . yes
C57 H57 0.95 . ?
N5 C501 1.439(2) . yes
C501 C506 1.394(2) . ?
C501 C502 1.400(2) . ?
C502 C503 1.399(2) . ?
C502 H502 0.95 . ?
C503 C504 1.394(3) . ?
C503 H503 0.95 . ?
C504 C505 1.389(3) . ?
C504 H504 0.95 . ?
C505 C506 1.397(2) . ?
C505 H505 0.95 . ?
C506 H506 0.95 . ?
C61 C62 1.498(3) . ?
C61 H611 0.98 . ?
C61 H612 0.98 . ?
C61 H613 0.98 . ?
C62 O62 1.306(2) . yes
C62 C63 1.380(3) . ?
C63 C64 1.417(3) . ?
C63 H63 0.95 . ?
C64 O64 1.261(2) . yes
C64 C65 1.506(3) . ?
C65 H651 0.98 . ?
C65 H652 0.98 . ?
C65 H653 0.98 . ?
Mo4 O7 1.7089(13) . yes
Mo4 O8 1.7106(12) . yes
Mo4 O71 1.9243(12) . yes
Mo4 O82 2.0135(12) . yes
Mo4 O84 2.1888(12) . yes
Mo4 N7 2.3974(15) . yes
O71 C71 1.346(2) . yes
C71 C76 1.405(2) . ?
C71 C72 1.421(2) . ?
C72 C73 1.393(2) . ?
C72 C720 1.539(2) . ?
C73 C74 1.403(2) . ?
C73 H73 0.95 . ?
C74 C75 1.390(2) . ?
C74 C740 1.533(2) . ?
C75 C76 1.409(2) . ?
C75 H75 0.95 . ?
C76 C77 1.461(2) . ?
C720 C722 1.537(2) . ?
C720 C723 1.538(2) . ?
C720 C721 1.541(2) . ?
C721 H721 0.98 . ?
C721 H722 0.98 . ?
C721 H723 0.98 . ?
C722 H724 0.98 . ?
C722 H725 0.98 . ?
C722 H726 0.98 . ?
C723 H727 0.98 . ?
C723 H728 0.98 . ?
C723 H729 0.98 . ?
C740 C741 1.522(2) . ?
C740 C743 1.533(3) . ?
C740 C742 1.535(3) . ?
C741 H741 0.98 . ?
C741 H742 0.98 . ?
C741 H743 0.98 . ?
C742 H744 0.98 . ?
C742 H745 0.98 . ?
C742 H746 0.98 . ?
C743 H747 0.98 . ?
C743 H748 0.98 . ?
C743 H749 0.98 . ?
C77 N7 1.293(2) . yes
C77 H77 0.95 . ?
N7 C701 1.436(2) . yes
C701 C702 1.397(2) . ?
C701 C706 1.397(2) . ?
C702 C703 1.395(2) . ?
C702 H702 0.95 . ?
C703 C704 1.395(3) . ?
C703 H703 0.95 . ?
C704 C705 1.390(3) . ?
C704 H704 0.95 . ?
C705 C706 1.395(2) . ?
C705 H705 0.95 . ?
C706 H706 0.95 . ?
C81 C82 1.503(3) . ?
C81 H811 0.98 . ?
C81 H812 0.98 . ?
C81 H813 0.98 . ?
C82 O82 1.302(2) . yes
C82 C83 1.376(3) . ?
C83 C84 1.417(3) . ?
C83 H83 0.95 . ?
C84 O84 1.256(2) . yes
C84 C85 1.505(2) . ?
C85 H851 0.98 . ?
C85 H852 0.98 . ?
C85 H853 0.98 . ?

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 Mo1 N1 167.95(6) . . yes
O1 Mo1 O2 104.24(6) . . ?
O1 Mo1 O11 100.60(6) . . ?
O2 Mo1 O24 163.75(6) . . yes
O2 Mo1 O11 99.57(6) . . ?
O1 Mo1 O22 97.10(6) . . ?
O2 Mo1 O22 94.47(6) . . ?
O11 Mo1 O22 153.88(5) . . yes
O1 Mo1 O24 91.73(6) . . ?
O11 Mo1 O24 80.04(5) . . ?
O22 Mo1 O24 80.38(5) . . ?
O2 Mo1 N1 87.72(6) . . ?
O11 Mo1 N1 78.41(5) . . ?
O22 Mo1 N1 80.27(5) . . ?
O24 Mo1 N1 76.25(5) . . ?
C11 O11 Mo1 132.56(11) . . yes
O11 C11 C16 120.05(15) . . ?
O11 C11 C12 119.82(15) . . ?
C16 C11 C12 120.10(16) . . ?
C13 C12 C11 116.78(15) . . ?
C13 C12 C120 121.93(15) . . ?
C11 C12 C120 121.25(15) . . ?
C12 C13 C14 124.35(15) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 117.43(16) . . ?
C15 C14 C140 122.80(16) . . ?
C13 C14 C140 119.77(15) . . ?
C14 C15 C16 120.61(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.67(15) . . ?
C15 C16 C17 116.30(15) . . ?
C11 C16 C17 122.99(16) . . ?
C12 C120 C123 109.37(14) . . ?
C12 C120 C121 111.52(15) . . ?
C123 C120 C121 107.86(15) . . ?
C12 C120 C122 110.86(13) . . ?
C123 C120 C122 110.24(16) . . ?
C121 C120 C122 106.93(15) . . ?
C120 C121 H121 109.5 . . ?
C120 C121 H122 109.5 . . ?
H121 C121 H122 109.5 . . ?
C120 C121 H123 109.5 . . ?
H121 C121 H123 109.5 . . ?
H122 C121 H123 109.5 . . ?
C120 C122 H124 109.5 . . ?
C120 C122 H125 109.5 . . ?
H124 C122 H125 109.5 . . ?
C120 C122 H126 109.5 . . ?
H124 C122 H126 109.5 . . ?
H125 C122 H126 109.5 . . ?
C120 C123 H127 109.5 . . ?
C120 C123 H128 109.5 . . ?
H127 C123 H128 109.5 . . ?
C120 C123 H129 109.5 . . ?
H127 C123 H129 109.5 . . ?
H128 C123 H129 109.5 . . ?
C142 C140 C141 107.75(15) . . ?
C142 C140 C14 109.60(15) . . ?
C141 C140 C14 111.91(14) . . ?
C142 C140 C143 109.63(16) . . ?
C141 C140 C143 108.14(16) . . ?
C14 C140 C143 109.76(16) . . ?
C140 C141 H141 109.5 . . ?
C140 C141 H142 109.5 . . ?
H141 C141 H142 109.5 . . ?
C140 C141 H143 109.5 . . ?
H141 C141 H143 109.5 . . ?
H142 C141 H143 109.5 . . ?
C140 C142 H144 109.5 . . ?
C140 C142 H145 109.5 . . ?
H144 C142 H145 109.5 . . ?
C140 C142 H146 109.5 . . ?
H144 C142 H146 109.5 . . ?
H145 C142 H146 109.5 . . ?
C140 C143 H147 109.5 . . ?
C140 C143 H148 109.5 . . ?
H147 C143 H148 109.5 . . ?
C140 C143 H149 109.5 . . ?
H147 C143 H149 109.5 . . ?
H148 C143 H149 109.5 . . ?
N1 C17 C16 125.53(16) . . ?
N1 C17 H17 117.2 . . ?
C16 C17 H17 117.2 . . ?
C17 N1 C101 117.38(15) . . yes
C17 N1 Mo1 122.86(11) . . yes
C101 N1 Mo1 119.51(11) . . yes
C106 C101 C102 120.47(16) . . ?
C106 C101 N1 119.10(15) . . ?
C102 C101 N1 120.25(15) . . ?
C103 C102 C101 119.60(17) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C104 C103 C102 119.86(18) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 120.13(17) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.76(17) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 119.16(17) . . ?
C101 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C22 C21 H211 109.5 . . ?
C22 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C22 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
O22 C22 C23 125.09(17) . . ?
O22 C22 C21 113.57(17) . . ?
C23 C22 C21 121.34(17) . . ?
C22 O22 Mo1 134.63(12) . . yes
C22 C23 C24 122.98(17) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
O24 C24 C23 123.36(17) . . ?
O24 C24 C25 116.89(17) . . ?
C23 C24 C25 119.74(17) . . ?
C24 O24 Mo1 131.36(12) . . yes
C24 C25 H251 109.5 . . ?
C24 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C24 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
O3 Mo2 N3 166.96(6) . . yes
O4 Mo2 O3 104.43(7) . . ?
O4 Mo2 O31 99.80(6) . . ?
O4 Mo2 O44 164.97(6) . . yes
O3 Mo2 O31 100.35(6) . . ?
O4 Mo2 O42 94.89(6) . . ?
O3 Mo2 O42 97.38(6) . . ?
O31 Mo2 O42 153.30(5) . . yes
O3 Mo2 O44 90.37(6) . . ?
O31 Mo2 O44 79.73(5) . . ?
O42 Mo2 O44 80.35(5) . . ?
O4 Mo2 N3 88.54(6) . . ?
O31 Mo2 N3 78.31(5) . . ?
O42 Mo2 N3 79.92(5) . . ?
O44 Mo2 N3 76.62(5) . . ?
C31 O31 Mo2 132.10(11) . . yes
O31 C31 C36 119.66(14) . . ?
O31 C31 C32 119.89(15) . . ?
C36 C31 C32 120.43(15) . . ?
C33 C32 C31 116.65(15) . . ?
C33 C32 C320 121.83(14) . . ?
C31 C32 C320 121.50(15) . . ?
C32 C33 C34 124.55(15) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C35 C34 C33 117.12(16) . . ?
C35 C34 C340 120.00(15) . . ?
C33 C34 C340 122.86(15) . . ?
C34 C35 C36 121.07(16) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.15(15) . . ?
C35 C36 C37 116.67(15) . . ?
C31 C36 C37 123.16(15) . . ?
C321 C320 C32 111.57(15) . . ?
C321 C320 C323 107.79(14) . . ?
C32 C320 C323 109.20(14) . . ?
C321 C320 C322 106.99(14) . . ?
C32 C320 C322 110.95(13) . . ?
C323 C320 C322 110.27(15) . . ?
C320 C321 H321 109.5 . . ?
C320 C321 H322 109.5 . . ?
H321 C321 H322 109.5 . . ?
C320 C321 H323 109.5 . . ?
H321 C321 H323 109.5 . . ?
H322 C321 H323 109.5 . . ?
C320 C322 H324 109.5 . . ?
C320 C322 H325 109.5 . . ?
H324 C322 H325 109.5 . . ?
C320 C322 H326 109.5 . . ?
H324 C322 H326 109.5 . . ?
H325 C322 H326 109.5 . . ?
C320 C323 H327 109.5 . . ?
C320 C323 H328 109.5 . . ?
H327 C323 H328 109.5 . . ?
C320 C323 H329 109.5 . . ?
H327 C323 H329 109.5 . . ?
H328 C323 H329 109.5 . . ?
C342 C340 C341 108.06(16) . . ?
C342 C340 C34 110.20(15) . . ?
C341 C340 C34 112.67(15) . . ?
C342 C340 C343 108.96(16) . . ?
C341 C340 C343 107.94(16) . . ?
C34 C340 C343 108.93(14) . . ?
C340 C341 H341 109.5 . . ?
C340 C341 H342 109.5 . . ?
H341 C341 H342 109.5 . . ?
C340 C341 H343 109.5 . . ?
H341 C341 H343 109.5 . . ?
H342 C341 H343 109.5 . . ?
C340 C342 H344 109.5 . . ?
C340 C342 H345 109.5 . . ?
H344 C342 H345 109.5 . . ?
C340 C342 H346 109.5 . . ?
H344 C342 H346 109.5 . . ?
H345 C342 H346 109.5 . . ?
C340 C343 H347 109.5 . . ?
C340 C343 H348 109.5 . . ?
H347 C343 H348 109.5 . . ?
C340 C343 H349 109.5 . . ?
H347 C343 H349 109.5 . . ?
H348 C343 H349 109.5 . . ?
N3 C37 C36 125.29(16) . . ?
N3 C37 H37 117.4 . . ?
C36 C37 H37 117.4 . . ?
C37 N3 C301 117.55(15) . . yes
C37 N3 Mo2 122.75(11) . . yes
C301 N3 Mo2 119.30(11) . . yes
C302 C301 C306 120.29(15) . . ?
C302 C301 N3 120.27(14) . . ?
C306 C301 N3 119.19(15) . . ?
C301 C302 C303 120.15(16) . . ?
C301 C302 H302 119.9 . . ?
C303 C302 H302 119.9 . . ?
C304 C303 C302 119.44(17) . . ?
C304 C303 H303 120.3 . . ?
C302 C303 H303 120.3 . . ?
C305 C304 C303 120.11(16) . . ?
C305 C304 H304 119.9 . . ?
C303 C304 H304 119.9 . . ?
C304 C305 C306 120.98(16) . . ?
C304 C305 H305 119.5 . . ?
C306 C305 H305 119.5 . . ?
C305 C306 C301 118.99(16) . . ?
C305 C306 H306 120.5 . . ?
C301 C306 H306 120.5 . . ?
C42 C41 H411 109.5 . . ?
C42 C41 H412 109.5 . . ?
H411 C41 H412 109.5 . . ?
C42 C41 H413 109.5 . . ?
H411 C41 H413 109.5 . . ?
H412 C41 H413 109.5 . . ?
O42 C42 C43 125.51(17) . . ?
O42 C42 C41 113.64(17) . . ?
C43 C42 C41 120.85(17) . . ?
C42 O42 Mo2 134.63(12) . . yes
C42 C43 C44 122.69(18) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
O44 C44 C43 123.61(17) . . ?
O44 C44 C45 116.85(17) . . ?
C43 C44 C45 119.52(17) . . ?
C44 O44 Mo2 131.61(12) . . yes
C44 C45 H451 109.5 . . ?
C44 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C44 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
O5 Mo3 N5 167.05(6) . . yes
O5 Mo3 O6 104.51(7) . . ?
O5 Mo3 O51 100.53(6) . . ?
O6 Mo3 O64 165.13(6) . . yes
O6 Mo3 O51 99.65(6) . . ?
O5 Mo3 O62 97.43(6) . . ?
O6 Mo3 O62 95.05(6) . . ?
O51 Mo3 O62 153.06(5) . . yes
O5 Mo3 O64 90.18(6) . . ?
O51 Mo3 O64 79.54(5) . . ?
O62 Mo3 O64 80.49(5) . . ?
O6 Mo3 N5 88.36(6) . . ?
O51 Mo3 N5 78.28(5) . . ?
O62 Mo3 N5 79.72(5) . . ?
O64 Mo3 N5 76.90(5) . . ?
C51 O51 Mo3 131.57(11) . . yes
O51 C51 C56 119.51(15) . . ?
O51 C51 C52 120.19(15) . . ?
C56 C51 C52 120.28(16) . . ?
C53 C52 C51 117.06(16) . . ?
C53 C52 C520 121.54(15) . . ?
C51 C52 C520 121.38(16) . . ?
C52 C53 C54 124.08(15) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C55 C54 C53 117.33(16) . . ?
C55 C54 C540 120.10(16) . . ?
C53 C54 C540 122.56(15) . . ?
C56 C55 C54 121.01(16) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 120.20(15) . . ?
C55 C56 C57 116.88(16) . . ?
C51 C56 C57 122.89(16) . . ?
C522 C520 C523 110.11(16) . . ?
C522 C520 C52 110.95(14) . . ?
C523 C520 C52 109.31(15) . . ?
C522 C520 C521 106.93(15) . . ?
C523 C520 C521 107.63(15) . . ?
C52 C520 C521 111.82(15) . . ?
C520 C521 H521 109.5 . . ?
C520 C521 H522 109.5 . . ?
H521 C521 H522 109.5 . . ?
C520 C521 H523 109.5 . . ?
H521 C521 H523 109.5 . . ?
H522 C521 H523 109.5 . . ?
C520 C522 H524 109.5 . . ?
C520 C522 H525 109.5 . . ?
H524 C522 H525 109.5 . . ?
C520 C522 H526 109.5 . . ?
H524 C522 H526 109.5 . . ?
H525 C522 H526 109.5 . . ?
C520 C523 H527 109.5 . . ?
C520 C523 H528 109.5 . . ?
H527 C523 H528 109.5 . . ?
C520 C523 H529 109.5 . . ?
H527 C523 H529 109.5 . . ?
H528 C523 H529 109.5 . . ?
C542 C540 C54 110.06(15) . . ?
C542 C540 C541 108.38(15) . . ?
C54 C540 C541 112.56(15) . . ?
C542 C540 C543 109.16(16) . . ?
C54 C540 C543 108.94(14) . . ?
C541 C540 C543 107.66(16) . . ?
C540 C541 H541 109.5 . . ?
C540 C541 H542 109.5 . . ?
H541 C541 H542 109.5 . . ?
C540 C541 H543 109.5 . . ?
H541 C541 H543 109.5 . . ?
H542 C541 H543 109.5 . . ?
C540 C542 H544 109.5 . . ?
C540 C542 H545 109.5 . . ?
H544 C542 H545 109.5 . . ?
C540 C542 H546 109.5 . . ?
H544 C542 H546 109.5 . . ?
H545 C542 H546 109.5 . . ?
C540 C543 H547 109.5 . . ?
C540 C543 H548 109.5 . . ?
H547 C543 H548 109.5 . . ?
C540 C543 H549 109.5 . . ?
H547 C543 H549 109.5 . . ?
H548 C543 H549 109.5 . . ?
N5 C57 C56 125.74(16) . . ?
N5 C57 H57 117.1 . . ?
C56 C57 H57 117.1 . . ?
C57 N5 C501 117.76(15) . . yes
C57 N5 Mo3 122.30(11) . . yes
C501 N5 Mo3 119.56(11) . . yes
C506 C501 C502 120.15(16) . . ?
C506 C501 N5 119.48(15) . . ?
C502 C501 N5 120.17(15) . . ?
C503 C502 C501 119.88(17) . . ?
C503 C502 H502 120.1 . . ?
C501 C502 H502 120.1 . . ?
C504 C503 C502 120.01(17) . . ?
C504 C503 H503 120.0 . . ?
C502 C503 H503 120.0 . . ?
C505 C504 C503 119.76(17) . . ?
C505 C504 H504 120.1 . . ?
C503 C504 H504 120.1 . . ?
C504 C505 C506 120.82(17) . . ?
C504 C505 H505 119.6 . . ?
C506 C505 H505 119.6 . . ?
C501 C506 C505 119.38(17) . . ?
C501 C506 H506 120.3 . . ?
C505 C506 H506 120.3 . . ?
C62 C61 H611 109.5 . . ?
C62 C61 H612 109.5 . . ?
H611 C61 H612 109.5 . . ?
C62 C61 H613 109.5 . . ?
H611 C61 H613 109.5 . . ?
H612 C61 H613 109.5 . . ?
O62 C62 C63 125.12(18) . . ?
O62 C62 C61 113.74(18) . . ?
C63 C62 C61 121.14(18) . . ?
C62 O62 Mo3 134.74(13) . . yes
C62 C63 C64 123.17(18) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
O64 C64 C63 123.27(18) . . ?
O64 C64 C65 116.71(18) . . ?
C63 C64 C65 120.01(18) . . ?
C64 O64 Mo3 131.91(12) . . yes
C64 C65 H651 109.5 . . ?
C64 C65 H652 109.5 . . ?
H651 C65 H652 109.5 . . ?
C64 C65 H653 109.5 . . ?
H651 C65 H653 109.5 . . ?
H652 C65 H653 109.5 . . ?
O7 Mo4 N7 167.78(6) . . yes
O7 Mo4 O8 104.17(6) . . ?
O7 Mo4 O71 100.63(6) . . ?
O8 Mo4 O84 164.22(6) . . yes
O8 Mo4 O71 99.95(6) . . ?
O7 Mo4 O82 96.81(6) . . ?
O8 Mo4 O82 94.58(6) . . ?
O71 Mo4 O82 153.74(5) . . yes
O7 Mo4 O84 91.29(6) . . ?
O71 Mo4 O84 79.92(5) . . ?
O82 Mo4 O84 80.21(5) . . ?
O8 Mo4 N7 87.92(5) . . ?
O71 Mo4 N7 78.62(5) . . ?
O82 Mo4 N7 80.18(5) . . ?
O84 Mo4 N7 76.55(5) . . ?
C71 O71 Mo4 132.13(11) . . yes
O71 C71 C76 119.99(14) . . ?
O71 C71 C72 119.99(15) . . ?
C76 C71 C72 119.99(16) . . ?
C73 C72 C71 116.72(15) . . ?
C73 C72 C720 122.07(14) . . ?
C71 C72 C720 121.21(15) . . ?
C72 C73 C74 124.83(15) . . ?
C72 C73 H73 117.6 . . ?
C74 C73 H73 117.6 . . ?
C75 C74 C73 117.02(16) . . ?
C75 C74 C740 122.95(15) . . ?
C73 C74 C740 120.02(15) . . ?
C74 C75 C76 120.82(16) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 120.55(15) . . ?
C71 C76 C77 123.06(16) . . ?
C75 C76 C77 116.36(15) . . ?
C722 C720 C723 110.22(15) . . ?
C722 C720 C72 110.49(13) . . ?
C723 C720 C72 109.48(14) . . ?
C722 C720 C721 107.23(14) . . ?
C723 C720 C721 107.77(14) . . ?
C72 C720 C721 111.58(15) . . ?
C720 C721 H721 109.5 . . ?
C720 C721 H722 109.5 . . ?
H721 C721 H722 109.5 . . ?
C720 C721 H723 109.5 . . ?
H721 C721 H723 109.5 . . ?
H722 C721 H723 109.5 . . ?
C720 C722 H724 109.5 . . ?
C720 C722 H725 109.5 . . ?
H724 C722 H725 109.5 . . ?
C720 C722 H726 109.5 . . ?
H724 C722 H726 109.5 . . ?
H725 C722 H726 109.5 . . ?
C720 C723 H727 109.5 . . ?
C720 C723 H728 109.5 . . ?
H727 C723 H728 109.5 . . ?
C720 C723 H729 109.5 . . ?
H727 C723 H729 109.5 . . ?
H728 C723 H729 109.5 . . ?
C741 C740 C74 111.71(14) . . ?
C741 C740 C743 109.02(16) . . ?
C74 C740 C743 109.48(16) . . ?
C741 C740 C742 107.75(16) . . ?
C74 C740 C742 109.44(15) . . ?
C743 C740 C742 109.40(17) . . ?
C740 C741 H741 109.5 . . ?
C740 C741 H742 109.5 . . ?
H741 C741 H742 109.5 . . ?
C740 C741 H743 109.5 . . ?
H741 C741 H743 109.5 . . ?
H742 C741 H743 109.5 . . ?
C740 C742 H744 109.5 . . ?
C740 C742 H745 109.5 . . ?
H744 C742 H745 109.5 . . ?
C740 C742 H746 109.5 . . ?
H744 C742 H746 109.5 . . ?
H745 C742 H746 109.5 . . ?
C740 C743 H747 109.5 . . ?
C740 C743 H748 109.5 . . ?
H747 C743 H748 109.5 . . ?
C740 C743 H749 109.5 . . ?
H747 C743 H749 109.5 . . ?
H748 C743 H749 109.5 . . ?
N7 C77 C76 125.48(16) . . ?
N7 C77 H77 117.3 . . ?
C76 C77 H77 117.3 . . ?
C77 N7 C701 117.40(15) . . yes
C77 N7 Mo4 122.63(11) . . yes
C701 N7 Mo4 119.74(11) . . yes
C702 C701 C706 120.14(15) . . ?
C702 C701 N7 120.73(14) . . ?
C706 C701 N7 118.98(15) . . ?
C703 C702 C701 120.17(16) . . ?
C703 C702 H702 119.9 . . ?
C701 C702 H702 119.9 . . ?
C702 C703 C704 119.82(17) . . ?
C702 C703 H703 120.1 . . ?
C704 C703 H703 120.1 . . ?
C705 C704 C703 119.77(16) . . ?
C705 C704 H704 120.1 . . ?
C703 C704 H704 120.1 . . ?
C704 C705 C706 120.89(16) . . ?
C704 C705 H705 119.6 . . ?
C706 C705 H705 119.6 . . ?
C705 C706 C701 119.20(16) . . ?
C705 C706 H706 120.4 . . ?
C701 C706 H706 120.4 . . ?
C82 C81 H811 109.5 . . ?
C82 C81 H812 109.5 . . ?
H811 C81 H812 109.5 . . ?
C82 C81 H813 109.5 . . ?
H811 C81 H813 109.5 . . ?
H812 C81 H813 109.5 . . ?
O82 C82 C83 125.62(17) . . ?
O82 C82 C81 113.10(17) . . ?
C83 C82 C81 121.28(17) . . ?
C82 O82 Mo4 134.51(12) . . yes
C82 C83 C84 122.50(17) . . ?
C82 C83 H83 118.7 . . ?
C84 C83 H83 118.7 . . ?
O84 C84 C83 123.54(17) . . ?
O84 C84 C85 116.98(17) . . ?
C83 C84 C85 119.47(17) . . ?
C84 O84 Mo4 131.74(11) . . yes
C84 C85 H851 109.5 . . ?
C84 C85 H852 109.5 . . ?
H851 C85 H852 109.5 . . ?
C84 C85 H853 109.5 . . ?
H851 C85 H853 109.5 . . ?
H852 C85 H853 109.5 . . ?

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
Mo1 O11 C11 C16 50.2(2) . . . . ?
Mo1 O11 C11 C12 -131.80(14) . . . . ?
O11 C11 C12 C13 -178.77(15) . . . . ?
C16 C11 C12 C13 -0.8(2) . . . . ?
O11 C11 C12 C120 3.5(2) . . . . ?
C16 C11 C12 C120 -178.53(15) . . . . ?
C11 C12 C13 C14 2.4(3) . . . . ?
C120 C12 C13 C14 -179.92(16) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C12 C13 C14 C140 178.01(16) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C140 C14 C15 C16 179.54(16) . . . . ?
C14 C15 C16 C11 2.4(3) . . . . ?
C14 C15 C16 C17 -175.43(16) . . . . ?
O11 C11 C16 C15 176.45(15) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
O11 C11 C16 C17 -5.8(3) . . . . ?
C12 C11 C16 C17 176.20(16) . . . . ?
C13 C12 C120 C123 -112.79(18) . . . . ?
C11 C12 C120 C123 64.8(2) . . . . ?
C13 C12 C120 C121 6.4(2) . . . . ?
C11 C12 C120 C121 -175.96(16) . . . . yes
C13 C12 C120 C122 125.45(18) . . . . ?
C11 C12 C120 C122 -56.9(2) . . . . ?
C15 C14 C140 C142 122.99(18) . . . . ?
C13 C14 C140 C142 -56.5(2) . . . . ?
C15 C14 C140 C141 3.5(2) . . . . ?
C13 C14 C140 C141 -175.96(15) . . . . yes
C15 C14 C140 C143 -116.55(19) . . . . ?
C13 C14 C140 C143 64.0(2) . . . . ?
C15 C16 C17 N1 162.99(17) . . . . ?
C11 C16 C17 N1 -14.8(3) . . . . ?
C16 C17 N1 C101 -173.21(15) . . . . ?
C16 C17 N1 Mo1 1.0(2) . . . . ?
C17 N1 C101 C106 -133.84(18) . . . . ?
Mo1 N1 C101 C106 51.77(19) . . . . ?
C17 N1 C101 C102 51.0(2) . . . . ?
Mo1 N1 C101 C102 -123.39(16) . . . . ?
C106 C101 C102 C103 -0.4(3) . . . . ?
N1 C101 C102 C103 174.73(17) . . . . ?
C101 C102 C103 C104 0.2(3) . . . . ?
C102 C103 C104 C105 0.7(3) . . . . ?
C103 C104 C105 C106 -1.5(3) . . . . ?
C102 C101 C106 C105 -0.4(3) . . . . ?
N1 C101 C106 C105 -175.58(16) . . . . ?
C104 C105 C106 C101 1.4(3) . . . . ?
C23 C22 O22 Mo1 9.4(3) . . . . ?
C21 C22 O22 Mo1 -170.82(13) . . . . ?
O22 C22 C23 C24 2.1(3) . . . . ?
C21 C22 C23 C24 -177.68(18) . . . . ?
C22 C23 C24 O24 0.1(3) . . . . ?
C22 C23 C24 C25 -179.49(18) . . . . ?
C23 C24 O24 Mo1 -12.4(3) . . . . ?
C25 C24 O24 Mo1 167.24(12) . . . . ?
Mo2 O31 C31 C36 50.3(2) . . . . ?
Mo2 O31 C31 C32 -131.50(14) . . . . ?
O31 C31 C32 C33 -179.17(15) . . . . ?
C36 C31 C32 C33 -1.0(2) . . . . ?
O31 C31 C32 C320 2.5(2) . . . . ?
C36 C31 C32 C320 -179.30(15) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C320 C32 C33 C34 179.98(15) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C32 C33 C34 C340 177.85(16) . . . . ?
C33 C34 C35 C36 -1.3(2) . . . . ?
C340 C34 C35 C36 -179.72(16) . . . . ?
C34 C35 C36 C31 1.9(3) . . . . ?
C34 C35 C36 C37 -176.48(15) . . . . ?
O31 C31 C36 C35 177.47(15) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
O31 C31 C36 C37 -4.3(2) . . . . ?
C32 C31 C36 C37 177.53(16) . . . . ?
C33 C32 C320 C321 7.0(2) . . . . ?
C31 C32 C320 C321 -174.76(15) . . . . yes
C33 C32 C320 C323 -112.07(18) . . . . ?
C31 C32 C320 C323 66.2(2) . . . . ?
C33 C32 C320 C322 126.18(17) . . . . ?
C31 C32 C320 C322 -55.6(2) . . . . ?
C35 C34 C340 C342 -58.5(2) . . . . ?
C33 C34 C340 C342 123.10(18) . . . . ?
C35 C34 C340 C341 -179.31(17) . . . . ?
C33 C34 C340 C341 2.3(2) . . . . yes
C35 C34 C340 C343 60.9(2) . . . . ?
C33 C34 C340 C343 -117.42(18) . . . . ?
C35 C36 C37 N3 162.72(17) . . . . ?
C31 C36 C37 N3 -15.6(3) . . . . ?
C36 C37 N3 C301 -172.99(15) . . . . ?
C36 C37 N3 Mo2 -0.3(2) . . . . ?
C37 N3 C301 C302 50.6(2) . . . . ?
Mo2 N3 C301 C302 -122.29(15) . . . . ?
C37 N3 C301 C306 -135.01(17) . . . . ?
Mo2 N3 C301 C306 52.06(19) . . . . ?
C306 C301 C302 C303 0.0(3) . . . . ?
N3 C301 C302 C303 174.24(16) . . . . ?
C301 C302 C303 C304 -0.4(3) . . . . ?
C302 C303 C304 C305 1.4(3) . . . . ?
C303 C304 C305 C306 -2.0(3) . . . . ?
C304 C305 C306 C301 1.5(3) . . . . ?
C302 C301 C306 C305 -0.5(3) . . . . ?
N3 C301 C306 C305 -174.85(16) . . . . ?
C43 C42 O42 Mo2 10.4(3) . . . . ?
C41 C42 O42 Mo2 -169.24(12) . . . . ?
O42 C42 C43 C44 0.9(3) . . . . ?
C41 C42 C43 C44 -179.44(18) . . . . ?
C42 C43 C44 O44 -1.5(3) . . . . ?
C42 C43 C44 C45 -179.68(18) . . . . ?
C43 C44 O44 Mo2 -7.9(3) . . . . ?
C45 C44 O44 Mo2 170.29(12) . . . . ?
Mo3 O51 C51 C56 51.8(2) . . . . ?
Mo3 O51 C51 C52 -130.18(14) . . . . ?
O51 C51 C52 C53 -179.14(15) . . . . ?
C56 C51 C52 C53 -1.1(2) . . . . ?
O51 C51 C52 C520 2.6(2) . . . . ?
C56 C51 C52 C520 -179.38(15) . . . . ?
C51 C52 C53 C54 2.2(3) . . . . ?
C520 C52 C53 C54 -179.54(16) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C52 C53 C54 C540 177.21(17) . . . . ?
C53 C54 C55 C56 -1.1(3) . . . . ?
C540 C54 C55 C56 -179.48(16) . . . . ?
C54 C55 C56 C51 2.1(3) . . . . ?
C54 C55 C56 C57 -175.78(16) . . . . ?
O51 C51 C56 C55 177.07(15) . . . . ?
C52 C51 C56 C55 -1.0(3) . . . . ?
O51 C51 C56 C57 -5.2(3) . . . . ?
C52 C51 C56 C57 176.82(16) . . . . ?
C53 C52 C520 C522 124.86(18) . . . . ?
C51 C52 C520 C522 -57.0(2) . . . . ?
C53 C52 C520 C523 -113.51(19) . . . . ?
C51 C52 C520 C523 64.7(2) . . . . ?
C53 C52 C520 C521 5.6(2) . . . . ?
C51 C52 C520 C521 -176.26(16) . . . . yes
C55 C54 C540 C542 -57.6(2) . . . . ?
C53 C54 C540 C542 124.11(18) . . . . ?
C55 C54 C540 C541 -178.62(17) . . . . ?
C53 C54 C540 C541 3.1(2) . . . . yes
C55 C54 C540 C543 62.0(2) . . . . ?
C53 C54 C540 C543 -116.24(18) . . . . ?
C55 C56 C57 N5 162.40(17) . . . . ?
C51 C56 C57 N5 -15.4(3) . . . . ?
C56 C57 N5 C501 -173.31(15) . . . . ?
C56 C57 N5 Mo3 -0.4(2) . . . . ?
C57 N5 C501 C506 -134.66(18) . . . . ?
Mo3 N5 C501 C506 52.23(19) . . . . ?
C57 N5 C501 C502 50.4(2) . . . . ?
Mo3 N5 C501 C502 -122.69(15) . . . . ?
C506 C501 C502 C503 0.0(3) . . . . ?
N5 C501 C502 C503 174.86(16) . . . . ?
C501 C502 C503 C504 0.3(3) . . . . ?
C502 C503 C504 C505 0.2(3) . . . . ?
C503 C504 C505 C506 -0.8(3) . . . . ?
C502 C501 C506 C505 -0.6(3) . . . . ?
N5 C501 C506 C505 -175.55(16) . . . . ?
C504 C505 C506 C501 1.1(3) . . . . ?
C63 C62 O62 Mo3 9.6(3) . . . . ?
C61 C62 O62 Mo3 -170.28(13) . . . . ?
O62 C62 C63 C64 0.7(3) . . . . ?
C61 C62 C63 C64 -179.45(18) . . . . ?
C62 C63 C64 O64 -1.4(3) . . . . ?
C62 C63 C64 C65 179.62(18) . . . . ?
C63 C64 O64 Mo3 -7.1(3) . . . . ?
C65 C64 O64 Mo3 172.00(12) . . . . ?
Mo4 O71 C71 C76 50.8(2) . . . . ?
Mo4 O71 C71 C72 -131.09(14) . . . . ?
O71 C71 C72 C73 -178.44(15) . . . . ?
C76 C71 C72 C73 -0.4(2) . . . . ?
O71 C71 C72 C720 2.7(2) . . . . ?
C76 C71 C72 C720 -179.26(15) . . . . ?
C71 C72 C73 C74 2.0(3) . . . . ?
C720 C72 C73 C74 -179.17(15) . . . . ?
C72 C73 C74 C75 -1.2(3) . . . . ?
C72 C73 C74 C740 178.38(16) . . . . ?
C73 C74 C75 C76 -1.2(2) . . . . ?
C740 C74 C75 C76 179.24(16) . . . . ?
O71 C71 C76 C75 176.18(15) . . . . ?
C72 C71 C76 C75 -1.9(2) . . . . ?
O71 C71 C76 C77 -6.1(2) . . . . ?
C72 C71 C76 C77 175.83(16) . . . . ?
C74 C75 C76 C71 2.7(3) . . . . ?
C74 C75 C76 C77 -175.13(15) . . . . ?
C73 C72 C720 C722 122.66(18) . . . . ?
C71 C72 C720 C722 -58.5(2) . . . . ?
C73 C72 C720 C723 -115.76(18) . . . . ?
C71 C72 C720 C723 63.1(2) . . . . ?
C73 C72 C720 C721 3.5(2) . . . . ?
C71 C72 C720 C721 -177.72(15) . . . . yes
C75 C74 C740 C741 4.8(2) . . . . ?
C73 C74 C740 C741 -174.73(15) . . . . yes
C75 C74 C740 C743 -116.06(19) . . . . ?
C73 C74 C740 C743 64.4(2) . . . . ?
C75 C74 C740 C742 124.04(18) . . . . ?
C73 C74 C740 C742 -55.5(2) . . . . ?
C71 C76 C77 N7 -15.0(3) . . . . ?
C75 C76 C77 N7 162.84(17) . . . . ?
C76 C77 N7 C701 -173.40(15) . . . . ?
C76 C77 N7 Mo4 1.1(2) . . . . ?
C77 N7 C701 C702 50.8(2) . . . . ?
Mo4 N7 C701 C702 -123.79(15) . . . . ?
C77 N7 C701 C706 -133.71(17) . . . . ?
Mo4 N7 C701 C706 51.66(19) . . . . ?
C706 C701 C702 C703 0.6(3) . . . . ?
N7 C701 C702 C703 175.98(17) . . . . ?
C701 C702 C703 C704 -0.1(3) . . . . ?
C702 C703 C704 C705 0.4(3) . . . . ?
C703 C704 C705 C706 -1.1(3) . . . . ?
C704 C705 C706 C701 1.6(3) . . . . ?
C702 C701 C706 C705 -1.3(3) . . . . ?
N7 C701 C706 C705 -176.77(16) . . . . ?
C83 C82 O82 Mo4 8.7(3) . . . . ?
C81 C82 O82 Mo4 -171.49(13) . . . . ?
O82 C82 C83 C84 2.6(3) . . . . ?
C81 C82 C83 C84 -177.23(18) . . . . ?
C82 C83 C84 O84 -1.0(3) . . . . ?
C82 C83 C84 C85 179.83(18) . . . . ?
C83 C84 O84 Mo4 -10.6(3) . . . . ?
C85 C84 O84 Mo4 168.66(12) . . . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NZ349
_database_code_depnum_ccdc_archive 'CCDC 1476038'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H61 Mo N2 O3 P, 2(C2 H3 N)'
_chemical_formula_sum            'C49 H67 Mo N4 O3 P'
_chemical_formula_weight         886.97

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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   24.303(3)
_cell_length_b                   11.8823(17)
_cell_length_c                   20.158(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.096(2)
_cell_angle_gamma                90
_cell_volume                     4876.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9401
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      35.63

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61113
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             20807
_reflns_number_gt                19931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.940

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The absolute configuration was established by anomalous dispersion effects
 in the diffraction measurements on the crystal.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The tert. butyl group bonded to C24 was disordered over two orientations and
 refined with site occupation factors of 0.819(4) and 0.181(4), respectively.
 
 The H atoms of the phenyl rings as well as those of the imino groups were
 put at the external bisectors of the X-C-C angles at C-H distances of
 0.95 Å and common isotropic displacement parameters were refined for the
 H atoms of the same phenyl ring (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups and those of the tert. butyl groups were
 refined with common isotropic displacement parameters for the H atoms of
 the same group and idealized geometries with tetrahedral angles, enabling
 rotation around the C-C bond, and C-H distances of 0.98 Å
 (AFIX 137 of SHELXL).
 
 The largest peaks in a final difference Fourier map (0.53 - 0.76 eÅ⁻³)
 were in the vicinity (0.69 - 0.76 Å) of the Mo atom.
;

# start Validation Reply Form
_vrf_PLAT094_NZ349               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.37 Report
RESPONSE:
 The largest peaks in a final difference Fourier map (0.53 - 0.76 e/A3)
 were in the vicinity (0.69 - 0.76A) of the Mo atom.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.1237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 9342 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         20807
_refine_ls_number_parameters     584
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.49914(2) 0.75815(2) 0.52708(2) 0.01065(3) Uani 1 1 d . . . . .
O1 O 0.53614(7) 0.77793(11) 0.62635(8) 0.0168(2) Uani 1 1 d . . . . .
P1 P 0.39546(2) 0.83314(3) 0.51191(3) 0.01523(7) Uani 1 1 d . . . . .
C1 C 0.32426(9) 0.74151(15) 0.45496(13) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.2858 0.7768 0.4501 0.032(4) Uiso 1 1 calc R U . . .
H2 H 0.3329 0.6690 0.4821 0.032(4) Uiso 1 1 calc R U . . .
H3 H 0.3159 0.7295 0.4021 0.032(4) Uiso 1 1 calc R U . . .
C2 C 0.36044(10) 0.97024(15) 0.46851(13) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.3486 0.9720 0.4136 0.042(5) Uiso 1 1 calc R U . . .
H5 H 0.3928 1.0292 0.4990 0.042(5) Uiso 1 1 calc R U . . .
H6 H 0.3211 0.9831 0.4696 0.042(5) Uiso 1 1 calc R U . . .
C3 C 0.40248(11) 0.8422(2) 0.60668(13) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.3595 0.8605 0.5975 0.048(5) Uiso 1 1 calc R U . . .
H8 H 0.4341 0.9010 0.6392 0.048(5) Uiso 1 1 calc R U . . .
H9 H 0.4176 0.7697 0.6342 0.048(5) Uiso 1 1 calc R U . . .
O11 O 0.44096(7) 0.75145(9) 0.40490(8) 0.0142(2) Uani 1 1 d . . . . .
C11 C 0.40240(7) 0.67768(13) 0.34999(9) 0.0133(2) Uani 1 1 d . . . . .
C12 C 0.36942(8) 0.70419(14) 0.26758(9) 0.0160(3) Uani 1 1 d . . . . .
C13 C 0.32981(8) 0.62124(15) 0.21289(10) 0.0186(3) Uani 1 1 d . . . . .
H13 H 0.3070 0.6397 0.1582 0.017(3) Uiso 1 1 calc R U . . .
C14 C 0.32149(8) 0.51191(15) 0.23343(10) 0.0181(3) Uani 1 1 d . . . . .
C15 C 0.35329(8) 0.48858(14) 0.31347(10) 0.0174(3) Uani 1 1 d . . . . .
H15 H 0.3482 0.4163 0.3296 0.017(3) Uiso 1 1 calc R U . . .
C16 C 0.39310(8) 0.56931(13) 0.37191(9) 0.0142(2) Uani 1 1 d . . . . .
C17 C 0.42273(7) 0.53454(12) 0.45322(9) 0.0137(2) Uani 1 1 d . . . . .
H17 H 0.4136 0.4598 0.4611 0.017(3) Uiso 1 1 calc R U . . .
N1 N 0.46070(6) 0.59377(10) 0.51726(8) 0.0115(2) Uani 1 1 d . . . . .
C101 C 0.48095(7) 0.53679(12) 0.59043(9) 0.0127(2) Uani 1 1 d . . . . .
C102 C 0.54739(8) 0.52000(14) 0.64650(11) 0.0201(3) Uani 1 1 d . . . . .
H102 H 0.5794 0.5474 0.6373 0.024(3) Uiso 1 1 calc R U . . .
C103 C 0.56673(9) 0.46276(16) 0.71618(12) 0.0261(4) Uani 1 1 d . . . . .
H103 H 0.6121 0.4495 0.7539 0.024(3) Uiso 1 1 calc R U . . .
C104 C 0.52039(10) 0.42473(15) 0.73115(11) 0.0251(4) Uani 1 1 d . . . . .
H104 H 0.5340 0.3863 0.7791 0.024(3) Uiso 1 1 calc R U . . .
C105 C 0.45424(10) 0.44338(15) 0.67555(11) 0.0232(3) Uani 1 1 d . . . . .
H105 H 0.4224 0.4181 0.6856 0.024(3) Uiso 1 1 calc R U . . .
C106 C 0.43422(8) 0.49903(15) 0.60486(10) 0.0170(3) Uani 1 1 d . . . . .
H106 H 0.3888 0.5111 0.5667 0.024(3) Uiso 1 1 calc R U . . .
O21 O 0.57096(6) 0.67593(9) 0.51912(7) 0.01415(19) Uani 1 1 d . . . . .
C21 C 0.60530(7) 0.70836(12) 0.48978(9) 0.0129(2) Uani 1 1 d . . . . .
C22 C 0.64343(7) 0.62730(12) 0.47828(9) 0.0130(2) Uani 1 1 d . . . . .
C23 C 0.67832(8) 0.66415(13) 0.44623(10) 0.0157(3) Uani 1 1 d . . . . .
H23 H 0.7030 0.6099 0.4384 0.014(3) Uiso 1 1 calc R U . . .
C24 C 0.67974(8) 0.77678(14) 0.42433(10) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.64353(8) 0.85422(13) 0.43637(11) 0.0178(3) Uani 1 1 d . . . . .
H25 H 0.6433 0.9307 0.4226 0.014(3) Uiso 1 1 calc R U . . .
C26 C 0.60668(8) 0.82214(13) 0.46886(10) 0.0148(3) Uani 1 1 d . . . . .
C27 C 0.57577(8) 0.91464(12) 0.48250(10) 0.0166(3) Uani 1 1 d . . . . .
H27 H 0.5840 0.9871 0.4698 0.014(3) Uiso 1 1 calc R U . . .
N2 N 0.53811(7) 0.91250(10) 0.50990(9) 0.0148(2) Uani 1 1 d . . . . .
C201 C 0.52005(8) 1.02074(13) 0.52411(11) 0.0187(3) Uani 1 1 d . . . . .
C202 C 0.49134(10) 1.10237(15) 0.46443(14) 0.0262(4) Uani 1 1 d . . . . .
H202 H 0.4832 1.0869 0.4136 0.033(3) Uiso 1 1 calc R U . . .
C203 C 0.47483(13) 1.20662(16) 0.48055(17) 0.0367(5) Uani 1 1 d . . . . .
H203 H 0.4555 1.2625 0.4404 0.033(3) Uiso 1 1 calc R U . . .
C204 C 0.48615(14) 1.22974(17) 0.55428(19) 0.0385(6) Uani 1 1 d . . . . .
H204 H 0.4744 1.3009 0.5644 0.033(3) Uiso 1 1 calc R U . . .
C205 C 0.51491(12) 1.14836(17) 0.61385(15) 0.0327(5) Uani 1 1 d . . . . .
H205 H 0.5231 1.1645 0.6647 0.033(3) Uiso 1 1 calc R U . . .
C206 C 0.53156(10) 1.04345(15) 0.59880(12) 0.0238(3) Uani 1 1 d . . . . .
H206 H 0.5506 0.9876 0.6391 0.033(3) Uiso 1 1 calc R U . . .
C31 C 0.37816(9) 0.82089(15) 0.24074(10) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.33785(12) 0.83223(18) 0.15013(12) 0.0310(4) Uani 1 1 d . . . . .
H321 H 0.2914 0.8186 0.1293 0.033(2) Uiso 1 1 calc R U . . .
H322 H 0.3533 0.7770 0.1277 0.033(2) Uiso 1 1 calc R U . . .
H323 H 0.3432 0.9083 0.1356 0.033(2) Uiso 1 1 calc R U . . .
C33 C 0.35587(11) 0.91404(16) 0.27436(12) 0.0276(4) Uani 1 1 d . . . . .
H331 H 0.3597 0.9875 0.2551 0.033(2) Uiso 1 1 calc R U . . .
H332 H 0.3837 0.9128 0.3323 0.033(2) Uiso 1 1 calc R U . . .
H333 H 0.3101 0.9010 0.2570 0.033(2) Uiso 1 1 calc R U . . .
C34 C 0.45055(10) 0.83987(16) 0.27014(12) 0.0247(3) Uani 1 1 d . . . . .
H341 H 0.4562 0.9163 0.2565 0.033(2) Uiso 1 1 calc R U . . .
H342 H 0.4638 0.7853 0.2450 0.033(2) Uiso 1 1 calc R U . . .
H343 H 0.4779 0.8302 0.3277 0.033(2) Uiso 1 1 calc R U . . .
C35 C 0.27708(9) 0.42459(17) 0.17016(11) 0.0228(3) Uani 1 1 d . . . . .
C36 C 0.29906(15) 0.3042(2) 0.20018(16) 0.0465(7) Uani 1 1 d . . . . .
H361 H 0.2946 0.2902 0.2450 0.063(4) Uiso 1 1 calc R U . . .
H362 H 0.3450 0.2946 0.2173 0.063(4) Uiso 1 1 calc R U . . .
H363 H 0.2715 0.2509 0.1575 0.063(4) Uiso 1 1 calc R U . . .
C37 C 0.20711(11) 0.4386(3) 0.14948(17) 0.0440(6) Uani 1 1 d . . . . .
H371 H 0.1911 0.5140 0.1278 0.063(4) Uiso 1 1 calc R U . . .
H372 H 0.2064 0.4286 0.1973 0.063(4) Uiso 1 1 calc R U . . .
H373 H 0.1787 0.3820 0.1100 0.063(4) Uiso 1 1 calc R U . . .
C38 C 0.2775(2) 0.4384(3) 0.09522(17) 0.0638(11) Uani 1 1 d . . . . .
H381 H 0.2480 0.3828 0.0558 0.063(4) Uiso 1 1 calc R U . . .
H382 H 0.3222 0.4269 0.1079 0.063(4) Uiso 1 1 calc R U . . .
H383 H 0.2626 0.5143 0.0739 0.063(4) Uiso 1 1 calc R U . . .
C41 C 0.64504(8) 0.50335(12) 0.50097(10) 0.0150(3) Uani 1 1 d . . . . .
C42 C 0.68718(10) 0.43098(14) 0.48197(12) 0.0228(3) Uani 1 1 d . . . . .
H421 H 0.6697 0.4360 0.4253 0.027(2) Uiso 1 1 calc R U . . .
H422 H 0.6861 0.3525 0.4961 0.027(2) Uiso 1 1 calc R U . . .
H423 H 0.7326 0.4584 0.5124 0.027(2) Uiso 1 1 calc R U . . .
C43 C 0.67559(9) 0.49334(14) 0.59085(11) 0.0204(3) Uani 1 1 d . . . . .
H431 H 0.7224 0.5121 0.6195 0.027(2) Uiso 1 1 calc R U . . .
H432 H 0.6704 0.4161 0.6037 0.027(2) Uiso 1 1 calc R U . . .
H433 H 0.6534 0.5455 0.6065 0.027(2) Uiso 1 1 calc R U . . .
C44 C 0.57475(9) 0.45405(15) 0.45488(12) 0.0215(3) Uani 1 1 d . . . . .
H441 H 0.5480 0.4937 0.4703 0.027(2) Uiso 1 1 calc R U . . .
H442 H 0.5766 0.3738 0.4673 0.027(2) Uiso 1 1 calc R U . . .
H443 H 0.5551 0.4634 0.3979 0.027(2) Uiso 1 1 calc R U . . .
C45 C 0.72050(9) 0.81004(15) 0.39037(11) 0.0198(3) Uani 1 1 d . . . . .
C46 C 0.71359(14) 0.9350(2) 0.36753(18) 0.0288(5) Uani 0.819(4) 1 d . . P A 1
H461 H 0.7414 0.9517 0.3474 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H462 H 0.7273 0.9815 0.4142 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H463 H 0.6677 0.9514 0.3264 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
C47 C 0.79467(12) 0.7891(2) 0.45501(16) 0.0265(5) Uani 0.819(4) 1 d . . P A 1
H471 H 0.8211 0.8053 0.4329 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H472 H 0.8010 0.7104 0.4722 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H473 H 0.8084 0.8386 0.5004 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
C48 C 0.70204(16) 0.7389(2) 0.31796(16) 0.0288(5) Uani 0.819(4) 1 d . . P A 1
H481 H 0.6557 0.7514 0.2765 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H482 H 0.7090 0.6591 0.3327 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
H483 H 0.7295 0.7605 0.2982 0.031(3) Uiso 0.819(4) 1 calc R U P A 1
C56 C 0.7595(6) 0.7123(10) 0.3872(7) 0.026(2) Uani 0.181(4) 1 d . . P A 2
H561 H 0.7854 0.7388 0.3664 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H562 H 0.7292 0.6533 0.3526 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H563 H 0.7889 0.6820 0.4407 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
C57 C 0.6664(6) 0.8423(10) 0.3018(6) 0.026(2) Uani 0.181(4) 1 d . . P A 2
H571 H 0.6418 0.9082 0.3011 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H572 H 0.6362 0.7789 0.2759 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H573 H 0.6876 0.8598 0.2733 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
C58 C 0.7598(6) 0.9081(10) 0.4315(8) 0.029(3) Uani 0.181(4) 1 d . . P A 2
H581 H 0.7953 0.8870 0.4852 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H582 H 0.7321 0.9655 0.4342 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
H583 H 0.7786 0.9385 0.4029 0.031(3) Uiso 0.181(4) 1 calc R U P A 2
N61 N 0.70251(12) 0.6030(3) 0.80049(15) 0.0532(7) Uani 1 1 d . . . . .
C61 C 0.69775(12) 0.6809(3) 0.76545(15) 0.0415(6) Uani 1 1 d . . . . .
C62 C 0.69274(14) 0.7816(3) 0.7205(2) 0.0498(7) Uani 1 1 d . . . . .
H621 H 0.7358 0.8182 0.7461 0.087(9) Uiso 1 1 calc R U . . .
H622 H 0.6609 0.8338 0.7190 0.087(9) Uiso 1 1 calc R U . . .
H623 H 0.6782 0.7601 0.6664 0.087(9) Uiso 1 1 calc R U . . .
N71 N 0.6162(3) 0.8596(3) 0.9047(3) 0.0983(14) Uani 1 1 d . . . . .
C71 C 0.58647(18) 0.7995(2) 0.8535(2) 0.0500(7) Uani 1 1 d . . . . .
C72 C 0.5495(2) 0.7191(3) 0.79007(17) 0.0551(8) Uani 1 1 d . . . . .
H721 H 0.5728 0.6469 0.8047 0.112(11) Uiso 1 1 calc R U . . .
H722 H 0.5448 0.7473 0.7415 0.112(11) Uiso 1 1 calc R U . . .
H723 H 0.5059 0.7087 0.7811 0.112(11) Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.7037(13) . yes
Mo1 O11 2.0660(14) . yes
Mo1 O21 2.0816(11) . yes
Mo1 N1 2.1272(13) . yes
Mo1 N2 2.1769(13) . yes
Mo1 P1 2.5289(6) . yes
P1 C1 1.824(2) . yes
P1 C2 1.8249(18) . yes
P1 C3 1.826(2) . yes
C1 H1 0.98 . ?
C1 H2 0.98 . ?
C1 H3 0.98 . ?
C2 H4 0.98 . ?
C2 H5 0.98 . ?
C2 H6 0.98 . ?
C3 H7 0.98 . ?
C3 H8 0.98 . ?
C3 H9 0.98 . ?
O11 C11 1.319(2) . ?
C11 C16 1.419(2) . ?
C11 C12 1.431(2) . ?
C12 C13 1.398(2) . ?
C12 C31 1.545(2) . ?
C13 C14 1.411(3) . ?
C13 H13 0.95 . ?
C14 C15 1.384(2) . ?
C14 C35 1.538(2) . ?
C15 C16 1.414(2) . ?
C15 H15 0.95 . ?
C16 C17 1.445(2) . ?
C17 N1 1.309(2) . yes
C17 H17 0.95 . ?
N1 C101 1.443(2) . ?
C101 C102 1.390(2) . ?
C101 C106 1.391(2) . ?
C102 C103 1.391(2) . ?
C102 H102 0.95 . ?
C103 C104 1.391(3) . ?
C103 H103 0.95 . ?
C104 C105 1.387(3) . ?
C104 H104 0.95 . ?
C105 C106 1.396(2) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
O21 C21 1.3166(19) . ?
C21 C26 1.422(2) . ?
C21 C22 1.440(2) . ?
C22 C23 1.388(2) . ?
C22 C41 1.536(2) . ?
C23 C24 1.416(2) . ?
C23 H23 0.95 . ?
C24 C25 1.383(2) . ?
C24 C45 1.532(2) . ?
C25 C26 1.420(2) . ?
C25 H25 0.95 . ?
C26 C27 1.440(2) . ?
C27 N2 1.302(2) . yes
C27 H27 0.95 . ?
N2 C201 1.437(2) . ?
C201 C202 1.399(3) . ?
C201 C206 1.399(3) . ?
C202 C203 1.394(3) . ?
C202 H202 0.95 . ?
C203 C204 1.383(4) . ?
C203 H203 0.95 . ?
C204 C205 1.396(4) . ?
C204 H204 0.95 . ?
C205 C206 1.394(3) . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
C31 C34 1.536(3) . ?
C31 C32 1.536(3) . ?
C31 C33 1.542(3) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C35 C37 1.523(3) . ?
C35 C38 1.525(3) . ?
C35 C36 1.531(4) . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C41 C42 1.537(2) . ?
C41 C43 1.542(2) . ?
C41 C44 1.547(2) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C45 C58 1.447(11) . ?
C45 C56 1.521(10) . ?
C45 C48 1.527(3) . ?
C45 C46 1.536(3) . ?
C45 C47 1.563(3) . ?
C45 C57 1.582(11) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
N61 C61 1.132(4) . ?
C61 C62 1.465(4) . ?
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?
N71 C71 1.133(5) . ?
C71 C72 1.449(5) . ?
C72 H721 0.98 . ?
C72 H722 0.98 . ?
C72 H723 0.98 . ?

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 Mo1 O11 169.78(6) . . yes
P1 Mo1 O21 168.00(4) . . yes
O1 Mo1 O21 103.20(6) . . ?
O11 Mo1 O21 86.95(5) . . ?
O1 Mo1 N1 99.17(6) . . ?
O11 Mo1 N1 82.75(5) . . ?
O21 Mo1 N1 84.61(5) . . ?
O1 Mo1 N2 94.26(6) . . ?
O11 Mo1 N2 85.22(5) . . ?
O21 Mo1 N2 85.82(5) . . ?
N1 Mo1 N2 164.99(5) . . yes
O1 Mo1 P1 86.87(5) . . yes
O11 Mo1 P1 83.18(4) . . yes
N1 Mo1 P1 87.38(4) . . yes
N2 Mo1 P1 100.09(4) . . yes
C1 P1 C2 101.38(9) . . yes
C1 P1 C3 102.01(11) . . yes
C2 P1 C3 101.65(11) . . yes
C1 P1 Mo1 113.95(6) . . yes
C2 P1 Mo1 123.07(7) . . yes
C3 P1 Mo1 112.11(7) . . yes
P1 C1 H1 109.5 . . ?
P1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
P1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
P1 C2 H4 109.5 . . ?
P1 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
P1 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
P1 C3 H7 109.5 . . ?
P1 C3 H8 109.5 . . ?
H7 C3 H8 109.5 . . ?
P1 C3 H9 109.5 . . ?
H7 C3 H9 109.5 . . ?
H8 C3 H9 109.5 . . ?
C11 O11 Mo1 137.42(10) . . yes
O11 C11 C16 120.19(13) . . ?
O11 C11 C12 121.27(14) . . ?
C16 C11 C12 118.54(14) . . ?
C13 C12 C11 117.93(15) . . ?
C13 C12 C31 121.59(15) . . ?
C11 C12 C31 120.48(14) . . ?
C12 C13 C14 124.40(15) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 116.62(15) . . ?
C15 C14 C35 121.60(16) . . ?
C13 C14 C35 121.73(15) . . ?
C14 C15 C16 121.86(15) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 120.61(14) . . ?
C15 C16 C17 116.21(14) . . ?
C11 C16 C17 123.19(14) . . ?
N1 C17 C16 127.71(14) . . ?
N1 C17 H17 116.1 . . ?
C16 C17 H17 116.1 . . ?
C17 N1 C101 114.78(12) . . yes
C17 N1 Mo1 128.53(11) . . yes
C101 N1 Mo1 116.63(9) . . yes
C102 C101 C106 120.13(15) . . ?
C102 C101 N1 119.66(14) . . ?
C106 C101 N1 120.21(14) . . ?
C101 C102 C103 119.55(16) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C104 C103 C102 120.71(17) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C105 C104 C103 119.44(16) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 120.33(17) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C101 C106 C105 119.81(16) . . ?
C101 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C21 O21 Mo1 131.39(9) . . yes
O21 C21 C26 122.33(14) . . ?
O21 C21 C22 119.86(13) . . ?
C26 C21 C22 117.81(13) . . ?
C23 C22 C21 118.31(13) . . ?
C23 C22 C41 121.21(13) . . ?
C21 C22 C41 120.47(13) . . ?
C22 C23 C24 124.64(14) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C25 C24 C23 116.62(14) . . ?
C25 C24 C45 122.37(15) . . ?
C23 C24 C45 121.00(15) . . ?
C24 C25 C26 121.61(15) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 121.00(14) . . ?
C25 C26 C27 114.16(14) . . ?
C21 C26 C27 124.73(15) . . ?
N2 C27 C26 128.83(14) . . ?
N2 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
C27 N2 C201 115.40(13) . . yes
C27 N2 Mo1 123.47(10) . . yes
C201 N2 Mo1 121.03(10) . . yes
C202 C201 C206 120.28(16) . . ?
C202 C201 N2 120.80(17) . . ?
C206 C201 N2 118.92(16) . . ?
C203 C202 C201 119.2(2) . . ?
C203 C202 H202 120.4 . . ?
C201 C202 H202 120.4 . . ?
C204 C203 C202 120.9(2) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C205 119.94(19) . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0(2) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 119.69(19) . . ?
C205 C206 H206 120.2 . . ?
C201 C206 H206 120.2 . . ?
C34 C31 C32 107.36(16) . . ?
C34 C31 C33 109.16(16) . . ?
C32 C31 C33 108.10(15) . . ?
C34 C31 C12 110.14(13) . . ?
C32 C31 C12 112.01(15) . . ?
C33 C31 C12 109.99(15) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C37 C35 C38 109.1(2) . . ?
C37 C35 C36 107.8(2) . . ?
C38 C35 C36 107.6(2) . . ?
C37 C35 C14 109.05(16) . . ?
C38 C35 C14 111.59(16) . . ?
C36 C35 C14 111.54(17) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C22 C41 C42 111.97(13) . . ?
C22 C41 C43 109.96(13) . . ?
C42 C41 C43 106.90(14) . . ?
C22 C41 C44 110.13(13) . . ?
C42 C41 C44 107.83(14) . . ?
C43 C41 C44 109.98(14) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C58 C45 C56 114.0(7) . . ?
C58 C45 C24 109.7(4) . . ?
C56 C45 C24 113.0(4) . . ?
C48 C45 C24 111.12(16) . . ?
C48 C45 C46 108.75(18) . . ?
C24 C45 C46 113.07(16) . . ?
C48 C45 C47 108.17(19) . . ?
C24 C45 C47 108.62(15) . . ?
C46 C45 C47 106.92(18) . . ?
C58 C45 C57 109.5(7) . . ?
C56 C45 C57 106.9(6) . . ?
C24 C45 C57 103.0(4) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
C45 C56 H561 109.5 . . ?
C45 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C45 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C45 C57 H571 109.5 . . ?
C45 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C45 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C45 C58 H581 109.5 . . ?
C45 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C45 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
N61 C61 C62 179.0(3) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
N71 C71 C72 177.8(4) . . ?
C71 C72 H721 109.5 . . ?
C71 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
C71 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?

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
Mo1 O11 C11 C16 0.6(2) . . . . ?
Mo1 O11 C11 C12 -179.13(12) . . . . ?
O11 C11 C12 C13 179.46(15) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
O11 C11 C12 C31 -0.1(2) . . . . ?
C16 C11 C12 C31 -179.80(14) . . . . ?
C11 C12 C13 C14 -1.8(2) . . . . ?
C31 C12 C13 C14 177.81(16) . . . . ?
C12 C13 C14 C15 2.4(2) . . . . ?
C12 C13 C14 C35 180.00(16) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C35 C14 C15 C16 -178.69(16) . . . . ?
C14 C15 C16 C11 -0.8(2) . . . . ?
C14 C15 C16 C17 179.19(15) . . . . ?
O11 C11 C16 C15 -178.26(14) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
O11 C11 C16 C17 1.8(2) . . . . ?
C12 C11 C16 C17 -178.51(14) . . . . ?
C15 C16 C17 N1 -179.32(15) . . . . ?
C11 C16 C17 N1 0.6(3) . . . . ?
C16 C17 N1 C101 177.91(14) . . . . ?
C16 C17 N1 Mo1 -5.1(2) . . . . ?
C17 N1 C101 C102 120.29(16) . . . . ?
Mo1 N1 C101 C102 -57.11(17) . . . . ?
C17 N1 C101 C106 -59.82(19) . . . . ?
Mo1 N1 C101 C106 122.77(13) . . . . ?
C106 C101 C102 C103 1.6(3) . . . . ?
N1 C101 C102 C103 -178.51(16) . . . . ?
C101 C102 C103 C104 -1.6(3) . . . . ?
C102 C103 C104 C105 0.6(3) . . . . ?
C103 C104 C105 C106 0.5(3) . . . . ?
C102 C101 C106 C105 -0.5(3) . . . . ?
N1 C101 C106 C105 179.58(15) . . . . ?
C104 C105 C106 C101 -0.5(3) . . . . ?
Mo1 O21 C21 C26 11.9(2) . . . . ?
Mo1 O21 C21 C22 -168.39(11) . . . . ?
O21 C21 C22 C23 179.14(14) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
O21 C21 C22 C41 -0.8(2) . . . . ?
C26 C21 C22 C41 178.97(14) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C41 C22 C23 C24 -179.55(15) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C24 C45 179.14(16) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C45 C24 C25 C26 -179.19(16) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C26 C27 175.82(17) . . . . ?
O21 C21 C26 C25 -179.17(16) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
O21 C21 C26 C27 5.0(3) . . . . ?
C22 C21 C26 C27 -174.76(16) . . . . ?
C25 C26 C27 N2 178.50(17) . . . . ?
C21 C26 C27 N2 -5.4(3) . . . . ?
C26 C27 N2 C201 174.06(17) . . . . ?
C26 C27 N2 Mo1 -9.6(3) . . . . ?
C27 N2 C201 C202 53.5(2) . . . . ?
Mo1 N2 C201 C202 -122.99(16) . . . . ?
C27 N2 C201 C206 -126.60(18) . . . . ?
Mo1 N2 C201 C206 56.93(19) . . . . ?
C206 C201 C202 C203 0.4(3) . . . . ?
N2 C201 C202 C203 -179.64(18) . . . . ?
C201 C202 C203 C204 -0.3(4) . . . . ?
C202 C203 C204 C205 0.5(4) . . . . ?
C203 C204 C205 C206 -0.7(4) . . . . ?
C204 C205 C206 C201 0.8(3) . . . . ?
C202 C201 C206 C205 -0.7(3) . . . . ?
N2 C201 C206 C205 179.41(17) . . . . ?
C13 C12 C31 C34 -118.20(17) . . . . ?
C11 C12 C31 C34 61.4(2) . . . . ?
C13 C12 C31 C32 1.2(2) . . . . ?
C11 C12 C31 C32 -179.23(16) . . . . ?
C13 C12 C31 C33 121.45(18) . . . . ?
C11 C12 C31 C33 -59.0(2) . . . . ?
C15 C14 C35 C37 89.9(2) . . . . ?
C13 C14 C35 C37 -87.5(2) . . . . ?
C15 C14 C35 C38 -149.4(2) . . . . ?
C13 C14 C35 C38 33.1(3) . . . . ?
C15 C14 C35 C36 -29.1(3) . . . . ?
C13 C14 C35 C36 153.5(2) . . . . ?
C23 C22 C41 C42 -1.3(2) . . . . ?
C21 C22 C41 C42 178.59(15) . . . . ?
C23 C22 C41 C43 117.39(16) . . . . ?
C21 C22 C41 C43 -62.72(18) . . . . ?
C23 C22 C41 C44 -121.27(16) . . . . ?
C21 C22 C41 C44 58.63(19) . . . . ?
C25 C24 C45 C58 47.9(6) . . . . ?
C23 C24 C45 C58 -131.1(6) . . . . ?
C25 C24 C45 C56 176.4(6) . . . . ?
C23 C24 C45 C56 -2.6(6) . . . . ?
C25 C24 C45 C48 -125.7(2) . . . . ?
C23 C24 C45 C48 55.3(2) . . . . ?
C25 C24 C45 C46 -3.1(3) . . . . ?
C23 C24 C45 C46 177.91(19) . . . . ?
C25 C24 C45 C47 115.4(2) . . . . ?
C23 C24 C45 C47 -63.6(2) . . . . ?
C25 C24 C45 C57 -68.6(5) . . . . ?
C23 C24 C45 C57 112.4(5) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_MJ375R
_database_code_depnum_ccdc_archive 'CCDC 1476039'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 Mo N2 O7'
_chemical_formula_sum            'C38 H60 Mo N2 O7'
_chemical_formula_weight         752.82

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7072(6)
_cell_length_b                   13.9605(6)
_cell_length_c                   14.0637(7)
_cell_angle_alpha                109.1480(19)
_cell_angle_beta                 113.2260(18)
_cell_angle_gamma                103.9996(16)
_cell_volume                     1957.78(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.80

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.382
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22914
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11283
_reflns_number_gt                10468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The oxo and peroxo groups are disordered over two orientations. Site
 occupation factors [0.710(4) and 0.290(4), resp.] adding to unity were
 refined for the two orientations.
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometry with approximately tetrahedral angles and C-H distances of 0.99 Å
 (AFIX 23 of SHELXL).
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same phenyl group
 (AFIX 43 of SHELXL).
 
 The H atoms H17 and H27 were put at the external bisector of the C-C-C angle
 at a C-H distance of 0.95 Å but the individual isotropic displacement
 parameters were free to refine (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the X-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+2.5346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11283
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.76516(2) 0.56625(2) 0.92640(2) 0.02039(4) Uani 1 1 d . . . . .
O1 O 0.7139(2) 0.53906(17) 1.0093(2) 0.0208(5) Uani 0.710(4) 1 d . . P A 1
O2 O 0.8558(2) 0.46942(15) 0.91806(17) 0.0207(5) Uani 0.710(4) 1 d . . P A 1
O3 O 0.72959(19) 0.41068(16) 0.81846(19) 0.0218(5) Uani 0.710(4) 1 d . . P A 1
O4 O 0.7831(5) 0.4575(4) 0.8896(5) 0.0206(11) Uani 0.290(4) 1 d . . P A 2
O5 O 0.6359(5) 0.5256(4) 0.9762(4) 0.0224(12) Uani 0.290(4) 1 d . . P A 2
O6 O 0.7588(5) 0.5794(4) 1.0792(5) 0.0225(11) Uani 0.290(4) 1 d . . P A 2
O11 O 0.84469(11) 0.62618(10) 0.84494(11) 0.0173(2) Uani 1 1 d . . . . .
C11 C 0.95605(14) 0.64314(12) 0.85472(14) 0.0147(3) Uani 1 1 d . . . . .
C12 C 0.97156(16) 0.63141(14) 0.75698(15) 0.0179(3) Uani 1 1 d . . . . .
C13 C 1.09209(17) 0.65247(14) 0.77462(16) 0.0203(3) Uani 1 1 d . . . . .
H13 H 1.1025 0.6442 0.7095 0.026(4) Uiso 1 1 calc R U . . .
C14 C 1.20012(16) 0.68527(14) 0.88231(16) 0.0185(3) Uani 1 1 d . . . . .
C15 C 1.18333(15) 0.69771(13) 0.97582(15) 0.0172(3) Uani 1 1 d . . . . .
H15 H 1.2541 0.7210 1.0502 0.026(4) Uiso 1 1 calc R U . . .
C16 C 1.06308(15) 0.67658(13) 0.96342(14) 0.0152(3) Uani 1 1 d . . . . .
C17 C 1.05698(15) 0.69881(13) 1.06830(14) 0.0165(3) Uani 1 1 d . . . . .
H17 H 1.1361 0.7366 1.1402 0.021(5) Uiso 1 1 calc R . . . .
N1 N 0.95725(14) 0.67377(11) 1.07674(13) 0.0169(3) Uani 1 1 d . . . . .
C101 C 0.9798(2) 0.71645(15) 1.19732(17) 0.0243(4) Uani 1 1 d . . . . .
H101 H 0.9066 0.7294 1.1974 0.026(4) Uiso 1 1 calc R U . . .
H102 H 1.0559 0.7891 1.2498 0.026(4) Uiso 1 1 calc R U . . .
C102 C 0.9989(2) 0.63369(17) 1.24402(19) 0.0288(4) Uani 1 1 d . . . . .
H103 H 0.9252 0.5596 1.1890 0.035(5) Uiso 1 1 calc R U . . .
H104 H 1.0754 0.6245 1.2491 0.035(5) Uiso 1 1 calc R U . . .
C103 C 1.0134(2) 0.67528(18) 1.36454(19) 0.0301(4) Uani 1 1 d . . . . .
H105 H 0.9369 0.6841 1.3601 0.032(5) Uiso 1 1 calc R U . . .
H106 H 1.0242 0.6206 1.3936 0.032(5) Uiso 1 1 calc R U . . .
O10 O 1.12174(16) 0.78036(15) 1.44235(14) 0.0381(4) Uani 1 1 d . . . . .
C104 C 1.1447(3) 0.8242(3) 1.5581(2) 0.0530(7) Uani 1 1 d . . . . .
H107 H 1.0699 0.8322 1.5574 0.056(5) Uiso 1 1 calc R U . . .
H108 H 1.2177 0.8977 1.6078 0.056(5) Uiso 1 1 calc R U . . .
H109 H 1.1624 0.7731 1.5895 0.056(5) Uiso 1 1 calc R U . . .
O21 O 0.74466(11) 0.71124(10) 0.96490(11) 0.0178(2) Uani 1 1 d . . . . .
C21 C 0.70500(15) 0.75957(14) 0.89986(15) 0.0167(3) Uani 1 1 d . . . . .
C22 C 0.75010(16) 0.87839(14) 0.95110(16) 0.0190(3) Uani 1 1 d . . . . .
C23 C 0.70525(16) 0.92282(15) 0.87653(17) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.7377 1.0022 0.9098 0.025(4) Uiso 1 1 calc R U . . .
C24 C 0.61503(16) 0.85851(15) 0.75508(17) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.56807(16) 0.74362(14) 0.70876(16) 0.0200(3) Uani 1 1 d . . . . .
H25 H 0.5046 0.6973 0.6280 0.025(4) Uiso 1 1 calc R U . . .
C26 C 0.61258(15) 0.69344(13) 0.77920(15) 0.0171(3) Uani 1 1 d . . . . .
C27 C 0.55226(15) 0.57306(14) 0.72565(15) 0.0173(3) Uani 1 1 d . . . . .
H27 H 0.4791 0.5361 0.6492 0.020(5) Uiso 1 1 calc R . . . .
N2 N 0.58454(13) 0.50853(12) 0.76799(13) 0.0175(3) Uani 1 1 d . . . . .
C201 C 0.49329(18) 0.38842(14) 0.69939(17) 0.0248(4) Uani 1 1 d . . . . .
H201 H 0.5403 0.3413 0.6991 0.042(5) Uiso 1 1 calc R U . . .
H202 H 0.4379 0.3702 0.6170 0.042(5) Uiso 1 1 calc R U . . .
C202 C 0.4128(2) 0.36205(18) 0.7508(2) 0.0381(5) Uani 1 1 d . . . . .
H203 H 0.3588 0.4029 0.7429 0.070(7) Uiso 1 1 calc R U . . .
H204 H 0.4685 0.3884 0.8357 0.070(7) Uiso 1 1 calc R U . . .
C203 C 0.3296(2) 0.2376(2) 0.6902(2) 0.0463(7) Uani 1 1 d . . . . .
H205 H 0.3826 0.1957 0.6950 0.055(6) Uiso 1 1 calc R U . . .
H206 H 0.2828 0.2223 0.7295 0.055(6) Uiso 1 1 calc R U . . .
O20 O 0.24407(17) 0.20245(16) 0.57237(18) 0.0583(6) Uani 1 1 d . . . . .
C204 C 0.1599(3) 0.0872(3) 0.5123(3) 0.0808(13) Uani 1 1 d . . . . .
H207 H 0.2083 0.0421 0.5129 0.084(7) Uiso 1 1 calc R U . . .
H208 H 0.0999 0.0660 0.4309 0.084(7) Uiso 1 1 calc R U . . .
H209 H 0.1134 0.0739 0.5516 0.084(7) Uiso 1 1 calc R U . . .
C31 C 0.85734(18) 0.59525(16) 0.63730(16) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.8931(3) 0.5859(2) 0.54337(19) 0.0422(6) Uani 1 1 d . . . . .
H321 H 0.9593 0.6581 0.5697 0.056(5) Uiso 1 1 calc R U . . .
H322 H 0.8183 0.5656 0.4695 0.056(5) Uiso 1 1 calc R U . . .
H323 H 0.9245 0.5281 0.5309 0.056(5) Uiso 1 1 calc R U . . .
C33 C 0.7563(2) 0.47955(17) 0.59427(19) 0.0357(5) Uani 1 1 d . . . . .
H331 H 0.7918 0.4244 0.5856 0.046(5) Uiso 1 1 calc R U . . .
H332 H 0.6829 0.4567 0.5182 0.046(5) Uiso 1 1 calc R U . . .
H333 H 0.7297 0.4838 0.6516 0.046(5) Uiso 1 1 calc R U . . .
C34 C 0.80151(19) 0.68214(17) 0.64733(17) 0.0274(4) Uani 1 1 d . . . . .
H341 H 0.7877 0.6980 0.7136 0.041(4) Uiso 1 1 calc R U . . .
H342 H 0.7207 0.6522 0.5745 0.041(4) Uiso 1 1 calc R U . . .
H343 H 0.8607 0.7515 0.6603 0.041(4) Uiso 1 1 calc R U . . .
C35 C 1.32857(17) 0.70413(16) 0.89111(18) 0.0249(4) Uani 1 1 d . . . . .
C36 C 1.4289(2) 0.7235(2) 1.0096(2) 0.0395(6) Uani 1 1 d . . . . .
H361 H 1.4466 0.7937 1.0723 0.057(5) Uiso 1 1 calc R U . . .
H362 H 1.5068 0.7282 1.0089 0.057(5) Uiso 1 1 calc R U . . .
H363 H 1.3977 0.6610 1.0234 0.057(5) Uiso 1 1 calc R U . . .
C37 C 1.3130(3) 0.5981(2) 0.7978(3) 0.0642(10) Uani 1 1 d . . . . .
H371 H 1.2731 0.5330 0.8043 0.076(7) Uiso 1 1 calc R U . . .
H372 H 1.3963 0.6049 0.8096 0.076(7) Uiso 1 1 calc R U . . .
H373 H 1.2595 0.5885 0.7195 0.076(7) Uiso 1 1 calc R U . . .
C38 C 1.3771(2) 0.8057(2) 0.8749(2) 0.0386(5) Uani 1 1 d . . . . .
H381 H 1.3143 0.7945 0.7990 0.044(4) Uiso 1 1 calc R U . . .
H382 H 1.4570 0.8142 0.8771 0.044(4) Uiso 1 1 calc R U . . .
H383 H 1.3912 0.8734 0.9383 0.044(4) Uiso 1 1 calc R U . . .
C41 C 0.84443(17) 0.95348(15) 1.08347(16) 0.0231(3) Uani 1 1 d . . . . .
C42 C 0.8726(2) 1.07727(16) 1.1206(2) 0.0362(5) Uani 1 1 d . . . . .
H421 H 0.9137 1.1036 1.0822 0.042(4) Uiso 1 1 calc R U . . .
H422 H 0.9289 1.1218 1.2062 0.042(4) Uiso 1 1 calc R U . . .
H423 H 0.7932 1.0856 1.0973 0.042(4) Uiso 1 1 calc R U . . .
C43 C 0.7892(2) 0.91915(18) 1.15356(18) 0.0319(4) Uani 1 1 d . . . . .
H431 H 0.8514 0.9654 1.2379 0.041(4) Uiso 1 1 calc R U . . .
H432 H 0.7693 0.8400 1.1315 0.041(4) Uiso 1 1 calc R U . . .
H433 H 0.7117 0.9303 1.1357 0.041(4) Uiso 1 1 calc R U . . .
C44 C 0.97068(17) 0.94360(15) 1.11644(17) 0.0251(4) Uani 1 1 d . . . . .
H441 H 1.0088 0.9721 1.0771 0.036(4) Uiso 1 1 calc R U . . .
H442 H 0.9552 0.8648 1.0914 0.036(4) Uiso 1 1 calc R U . . .
H443 H 1.0285 0.9877 1.2018 0.036(4) Uiso 1 1 calc R U . . .
C45 C 0.57286(19) 0.91716(17) 0.68145(19) 0.0296(4) Uani 1 1 d . . . . .
C46 C 0.4652(2) 0.8345(2) 0.5557(2) 0.0422(6) Uani 1 1 d . . . . .
H461 H 0.4941 0.7844 0.5163 0.054(5) Uiso 1 1 calc R U . . .
H462 H 0.4390 0.8758 0.5133 0.054(5) Uiso 1 1 calc R U . . .
H463 H 0.3933 0.7901 0.5566 0.054(5) Uiso 1 1 calc R U . . .
C47 C 0.5290(3) 0.9999(2) 0.7387(2) 0.0478(7) Uani 1 1 d . . . . .
H471 H 0.5002 1.0358 0.6906 0.058(5) Uiso 1 1 calc R U . . .
H472 H 0.5997 1.0572 0.8175 0.058(5) Uiso 1 1 calc R U . . .
H473 H 0.4592 0.9595 0.7447 0.058(5) Uiso 1 1 calc R U . . .
C48 C 0.6869(3) 0.9824(3) 0.6784(3) 0.0583(9) Uani 1 1 d . . . . .
H481 H 0.7139 0.9297 0.6397 0.081(7) Uiso 1 1 calc R U . . .
H482 H 0.7569 1.0358 0.7590 0.081(7) Uiso 1 1 calc R U . . .
H483 H 0.6626 1.0231 0.6347 0.081(7) Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.642(2) . yes
Mo1 O2 1.981(2) . yes
Mo1 O3 2.012(2) . yes
Mo1 O11 2.0413(12) . yes
Mo1 O21 2.0262(12) . yes
Mo1 N1 2.1810(15) . yes
Mo1 N2 2.1852(15) . yes
Mo1 O5 2.056(5) . ?
Mo1 O4 1.539(5) . ?
Mo1 O6 2.132(5) . ?
O2 O3 1.430(3) . yes
O5 O6 1.427(7) . ?
O11 C11 1.3192(19) . yes
C11 C16 1.410(2) . ?
C11 C12 1.427(2) . ?
C12 C13 1.389(2) . ?
C12 C31 1.535(2) . ?
C13 C14 1.410(2) . ?
C13 H13 0.95 . ?
C14 C15 1.377(2) . ?
C14 C35 1.536(2) . ?
C15 C16 1.411(2) . ?
C15 H15 0.95 . ?
C16 C17 1.442(2) . ?
C17 N1 1.294(2) . yes
C17 H17 0.95 . ?
N1 C101 1.478(2) . yes
C101 C102 1.527(3) . ?
C101 H101 0.99 . ?
C101 H102 0.99 . ?
C102 C103 1.516(3) . ?
C102 H103 0.99 . ?
C102 H104 0.99 . ?
C103 O10 1.423(3) . ?
C103 H105 0.99 . ?
C103 H106 0.99 . ?
O10 C104 1.413(3) . ?
C104 H107 0.98 . ?
C104 H108 0.98 . ?
C104 H109 0.98 . ?
O21 C21 1.323(2) . yes
C21 C26 1.410(2) . ?
C21 C22 1.425(2) . ?
C22 C23 1.391(2) . ?
C22 C41 1.534(3) . ?
C23 C24 1.410(3) . ?
C23 H23 0.95 . ?
C24 C25 1.378(2) . ?
C24 C45 1.536(2) . ?
C25 C26 1.413(2) . ?
C25 H25 0.95 . ?
C26 C27 1.439(2) . ?
C27 N2 1.293(2) . yes
C27 H27 0.95 . ?
N2 C201 1.484(2) . yes
C201 C202 1.510(3) . ?
C201 H201 0.99 . ?
C201 H202 0.99 . ?
C202 C203 1.514(3) . ?
C202 H203 0.99 . ?
C202 H204 0.99 . ?
C203 O20 1.398(3) . ?
C203 H205 0.99 . ?
C203 H206 0.99 . ?
O20 C204 1.417(3) . ?
C204 H207 0.98 . ?
C204 H208 0.98 . ?
C204 H209 0.98 . ?
C31 C32 1.535(3) . ?
C31 C33 1.538(3) . ?
C31 C34 1.542(3) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C35 C37 1.527(3) . ?
C35 C36 1.528(3) . ?
C35 C38 1.530(3) . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C41 C42 1.532(3) . ?
C41 C44 1.539(3) . ?
C41 C43 1.545(3) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C45 C46 1.523(3) . ?
C45 C47 1.532(3) . ?
C45 C48 1.538(3) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?

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
N1 Mo1 N2 160.74(5) . . yes
O1 Mo1 O2 99.53(9) . . ?
O1 Mo1 O3 100.03(9) . . ?
O2 Mo1 O3 41.97(8) . . ?
O4 Mo1 O11 94.37(19) . . ?
O1 Mo1 O11 170.71(9) . . yes
O2 Mo1 O11 84.94(7) . . ?
O3 Mo1 O11 88.75(7) . . ?
O21 Mo1 O11 81.01(5) . . ?
O4 Mo1 O21 175.24(19) . . ?
O1 Mo1 O21 92.07(8) . . ?
O2 Mo1 O21 156.79(7) . . yes
O3 Mo1 O21 154.59(7) . . yes
O4 Mo1 O5 100.8(2) . . ?
O21 Mo1 O5 83.30(14) . . ?
O11 Mo1 O5 158.03(15) . . ?
O4 Mo1 O6 99.8(2) . . ?
O21 Mo1 O6 84.86(14) . . ?
O11 Mo1 O6 151.74(15) . . ?
O5 Mo1 O6 39.79(18) . . ?
O4 Mo1 N1 96.6(2) . . ?
O1 Mo1 N1 91.98(9) . . ?
O2 Mo1 N1 75.76(7) . . ?
O3 Mo1 N1 117.63(7) . . ?
O21 Mo1 N1 83.87(5) . . ?
O11 Mo1 N1 81.17(5) . . ?
O5 Mo1 N1 112.35(14) . . ?
O6 Mo1 N1 73.05(14) . . ?
O4 Mo1 N2 97.8(2) . . ?
O1 Mo1 N2 99.96(9) . . ?
O2 Mo1 N2 116.51(7) . . ?
O3 Mo1 N2 75.29(7) . . ?
O21 Mo1 N2 80.68(5) . . ?
O11 Mo1 N2 85.11(5) . . ?
O5 Mo1 N2 77.23(15) . . ?
O6 Mo1 N2 116.62(14) . . ?
O3 O2 Mo1 70.15(11) . . ?
O2 O3 Mo1 67.88(11) . . ?
O6 O5 Mo1 73.0(3) . . ?
O5 O6 Mo1 67.2(3) . . ?
C11 O11 Mo1 130.87(10) . . yes
O11 C11 C16 120.38(15) . . ?
O11 C11 C12 120.89(14) . . ?
C16 C11 C12 118.71(14) . . ?
C13 C12 C11 117.54(15) . . ?
C13 C12 C31 122.23(16) . . ?
C11 C12 C31 120.23(15) . . ?
C12 C13 C14 124.64(16) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C15 C14 C13 116.82(15) . . ?
C15 C14 C35 122.99(16) . . ?
C13 C14 C35 120.18(16) . . ?
C14 C15 C16 121.32(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 120.96(15) . . ?
C11 C16 C17 121.91(14) . . ?
C15 C16 C17 116.97(14) . . ?
N1 C17 C16 128.11(15) . . ?
N1 C17 H17 115.9 . . ?
C16 C17 H17 115.9 . . ?
C17 N1 C101 116.14(15) . . yes
C17 N1 Mo1 123.91(12) . . yes
C101 N1 Mo1 119.84(11) . . yes
N1 C101 C102 111.24(14) . . ?
N1 C101 H101 109.4 . . ?
C102 C101 H101 109.4 . . ?
N1 C101 H102 109.4 . . ?
C102 C101 H102 109.4 . . ?
H101 C101 H102 108.0 . . ?
C103 C102 C101 110.53(16) . . ?
C103 C102 H103 109.5 . . ?
C101 C102 H103 109.5 . . ?
C103 C102 H104 109.5 . . ?
C101 C102 H104 109.5 . . ?
H103 C102 H104 108.1 . . ?
O10 C103 C102 108.33(16) . . ?
O10 C103 H105 110.0 . . ?
C102 C103 H105 110.0 . . ?
O10 C103 H106 110.0 . . ?
C102 C103 H106 110.0 . . ?
H105 C103 H106 108.4 . . ?
C104 O10 C103 112.24(19) . . ?
O10 C104 H107 109.5 . . ?
O10 C104 H108 109.5 . . ?
H107 C104 H108 109.5 . . ?
O10 C104 H109 109.5 . . ?
H107 C104 H109 109.5 . . ?
H108 C104 H109 109.5 . . ?
C21 O21 Mo1 131.94(11) . . yes
O21 C21 C26 120.18(15) . . ?
O21 C21 C22 120.89(15) . . ?
C26 C21 C22 118.86(15) . . ?
C23 C22 C21 117.40(16) . . ?
C23 C22 C41 121.80(15) . . ?
C21 C22 C41 120.80(15) . . ?
C22 C23 C24 124.68(16) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C25 C24 C23 116.78(16) . . ?
C25 C24 C45 123.23(17) . . ?
C23 C24 C45 119.99(16) . . ?
C24 C25 C26 121.21(16) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.94(15) . . ?
C21 C26 C27 121.37(15) . . ?
C25 C26 C27 117.48(15) . . ?
N2 C27 C26 128.50(16) . . ?
N2 C27 H27 115.7 . . ?
C26 C27 H27 115.7 . . ?
C27 N2 C201 116.12(15) . . yes
C27 N2 Mo1 123.61(11) . . yes
C201 N2 Mo1 120.22(11) . . yes
N2 C201 C202 111.20(16) . . ?
N2 C201 H201 109.4 . . ?
C202 C201 H201 109.4 . . ?
N2 C201 H202 109.4 . . ?
C202 C201 H202 109.4 . . ?
H201 C201 H202 108.0 . . ?
C201 C202 C203 111.7(2) . . ?
C201 C202 H203 109.3 . . ?
C203 C202 H203 109.3 . . ?
C201 C202 H204 109.3 . . ?
C203 C202 H204 109.3 . . ?
H203 C202 H204 107.9 . . ?
O20 C203 C202 109.1(2) . . ?
O20 C203 H205 109.9 . . ?
C202 C203 H205 109.9 . . ?
O20 C203 H206 109.9 . . ?
C202 C203 H206 109.9 . . ?
H205 C203 H206 108.3 . . ?
C203 O20 C204 111.6(2) . . ?
O20 C204 H207 109.5 . . ?
O20 C204 H208 109.5 . . ?
H207 C204 H208 109.5 . . ?
O20 C204 H209 109.5 . . ?
H207 C204 H209 109.5 . . ?
H208 C204 H209 109.5 . . ?
C12 C31 C32 112.31(17) . . ?
C12 C31 C33 109.37(16) . . ?
C32 C31 C33 107.82(18) . . ?
C12 C31 C34 110.32(15) . . ?
C32 C31 C34 106.83(17) . . ?
C33 C31 C34 110.12(17) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C37 C35 C36 106.3(2) . . ?
C37 C35 C38 110.8(2) . . ?
C36 C35 C38 108.24(18) . . ?
C37 C35 C14 108.64(16) . . ?
C36 C35 C14 112.05(16) . . ?
C38 C35 C14 110.72(16) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C42 C41 C22 111.91(16) . . ?
C42 C41 C44 107.66(16) . . ?
C22 C41 C44 109.87(15) . . ?
C42 C41 C43 107.19(17) . . ?
C22 C41 C43 110.01(15) . . ?
C44 C41 C43 110.13(16) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C46 C45 C47 108.70(19) . . ?
C46 C45 C24 112.39(16) . . ?
C47 C45 C24 109.56(19) . . ?
C46 C45 C48 108.7(2) . . ?
C47 C45 C48 109.0(2) . . ?
C24 C45 C48 108.42(17) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?

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
Mo1 O11 C11 C16 -33.4(2) . . . . ?
Mo1 O11 C11 C12 148.45(12) . . . . ?
O11 C11 C12 C13 178.94(14) . . . . ?
C16 C11 C12 C13 0.8(2) . . . . ?
O11 C11 C12 C31 -1.8(2) . . . . ?
C16 C11 C12 C31 -179.96(15) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C31 C12 C13 C14 -179.64(16) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C35 178.80(16) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C35 C14 C15 C16 -178.21(15) . . . . ?
O11 C11 C16 C15 -178.41(14) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
O11 C11 C16 C17 -3.1(2) . . . . ?
C12 C11 C16 C17 175.01(15) . . . . ?
C14 C15 C16 C11 -0.7(2) . . . . ?
C14 C15 C16 C17 -176.23(15) . . . . ?
C11 C16 C17 N1 13.6(3) . . . . ?
C15 C16 C17 N1 -170.98(16) . . . . ?
C16 C17 N1 C101 -174.51(15) . . . . ?
C16 C17 N1 Mo1 9.4(2) . . . . ?
C17 N1 C101 C102 -88.7(2) . . . . ?
Mo1 N1 C101 C102 87.52(17) . . . . ?
N1 C101 C102 C103 -176.38(17) . . . . ?
C101 C102 C103 O10 -60.7(2) . . . . ?
C102 C103 O10 C104 -178.4(2) . . . . ?
Mo1 O21 C21 C26 32.0(2) . . . . ?
Mo1 O21 C21 C22 -150.94(13) . . . . ?
O21 C21 C22 C23 179.09(15) . . . . ?
C26 C21 C22 C23 -3.8(2) . . . . ?
O21 C21 C22 C41 -0.9(2) . . . . ?
C26 C21 C22 C41 176.17(15) . . . . ?
C21 C22 C23 C24 2.5(3) . . . . ?
C41 C22 C23 C24 -177.49(17) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C24 C45 -179.87(18) . . . . ?
C23 C24 C25 C26 -2.5(3) . . . . ?
C45 C24 C25 C26 178.03(17) . . . . ?
O21 C21 C26 C25 179.25(15) . . . . ?
C22 C21 C26 C25 2.2(2) . . . . ?
O21 C21 C26 C27 4.8(2) . . . . ?
C22 C21 C26 C27 -172.34(15) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C24 C25 C26 C27 175.86(16) . . . . ?
C21 C26 C27 N2 -13.1(3) . . . . ?
C25 C26 C27 N2 172.23(17) . . . . ?
C26 C27 N2 C201 171.43(16) . . . . ?
C26 C27 N2 Mo1 -11.3(2) . . . . ?
C27 N2 C201 C202 -98.9(2) . . . . ?
Mo1 N2 C201 C202 83.67(18) . . . . ?
N2 C201 C202 C203 -173.62(18) . . . . ?
C201 C202 C203 O20 -63.7(3) . . . . ?
C202 C203 O20 C204 -177.5(3) . . . . ?
C13 C12 C31 C32 0.0(3) . . . . ?
C11 C12 C31 C32 -179.20(17) . . . . ?
C13 C12 C31 C33 119.66(19) . . . . ?
C11 C12 C31 C33 -59.5(2) . . . . ?
C13 C12 C31 C34 -119.07(18) . . . . ?
C11 C12 C31 C34 61.7(2) . . . . ?
C15 C14 C35 C37 124.2(2) . . . . ?
C13 C14 C35 C37 -55.1(3) . . . . ?
C15 C14 C35 C36 7.0(2) . . . . ?
C13 C14 C35 C36 -172.23(17) . . . . ?
C15 C14 C35 C38 -113.9(2) . . . . ?
C13 C14 C35 C38 66.8(2) . . . . ?
C23 C22 C41 C42 4.1(3) . . . . ?
C21 C22 C41 C42 -175.93(17) . . . . ?
C23 C22 C41 C44 -115.47(18) . . . . ?
C21 C22 C41 C44 64.5(2) . . . . ?
C23 C22 C41 C43 123.12(19) . . . . ?
C21 C22 C41 C43 -56.9(2) . . . . ?
C25 C24 C45 C46 5.5(3) . . . . ?
C23 C24 C45 C46 -173.9(2) . . . . ?
C25 C24 C45 C47 126.5(2) . . . . ?
C23 C24 C45 C47 -52.9(2) . . . . ?
C25 C24 C45 C48 -114.7(2) . . . . ?
C23 C24 C45 C48 65.9(3) . . . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NZ350O2
_database_code_depnum_ccdc_archive 'CCDC 1476040'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_name_common            
bis(2,4-di-tert-butyl-6-[(E)-(3-(methoxy)propylimino)methyl]-pheno-lato-N,O)-dioxo-molybdenum(VI)
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Mo N2 O5, C2 H3 N'
_chemical_formula_sum            'C44 H55 Mo N3 O5'
_chemical_formula_weight         801.85

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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.644(3)
_cell_length_b                   13.947(3)
_cell_length_c                   14.644(4)
_cell_angle_alpha                107.150(5)
_cell_angle_beta                 104.487(6)
_cell_angle_gamma                98.883(6)
_cell_volume                     2132.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.68

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.353
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57870
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12427
_reflns_number_gt                10530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The acetonitrile solvent molecule (N51 to C58) was disordered over four
 orientations and was refined with site occupation factors of 0.315(3),
 0.296(3), 0.295(3), and 0.094(2), resp., summing up to unity (SUMP of
 SHELXL). The equivalent bonds in these solvent molecules were restrained
 to have the same lengths (SADI of SHELXL) and the same anisotropic
 displacement parameters were used for closely spaced molecular orientations
 of this solvent molecule (EADP of SHELXL).
 Consequently one of the nearby situated tert. butyl group (bonded to C14)
 and the phenyl ring bonded to N2 also were disordered over two orientations
 and were refined with site occupation factors of 0.906(2), and 0.094(2),
 respectively. The C-C bonds in the disordered tert. butyl group in the
 less occupied orientation were restrained to 1.53 Å (DFIX of SHELXL).
 The C atoms of the disordered phenyl ring in the less occupied orientation
 were fitted to a regular hexagon with C-C distances of 1.39 Å
 (AFIX 66 of SHELXL). The same anisotropic displacement parameters were used
 for equivalent C atoms in these two disordered groups (EADP of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
 
 The H atoms of the phenyl rings and of the imino groups were put at the
 external bisectors of the X-C-C angles at C-H distances of 0.95 Å and
 common isotropic displacement parameters were refined for the H atoms of
 the same ring including the H atom of the adjacent imino group
 (AFIX 43 of SHELXL).
 
 The H atoms of the tert. butyl groups and of the methyl groups of the
 solvent molecules were refined with common isotropic displacement
 parameters for the H atoms of the same group and idealized geometries
 with tetrahedral angles, enabling rotation around the C-C bond, and C-H
 distances of 0.98 Å (AFIX 137 of SHELXL). The H atoms of the disordered
 tert. butyl group in the less occupied orientation were refined with
 staggered conformations (AFIX 33 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT171_NZ350O2             
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ...... 12 Report
RESPONSE:
 The acetonitrile solvent molecule (N51 to C58) was disordered over four
 orientations and was refined with site occupation factors of 0.315(3),
 0.296(3), 0.295(3), and 0.094(2), resp., summing up to unity (SUMP of
 SHELXL). The equivalent bonds in these solvent molecules were restrained
 to have the same lengths (SADI of SHELXL) and the same anisotropic
 displacement parameters were used for closely spaced molecular orientations
 of this solvent molecule (EADP of SHELXL).
 Consequently one of the nearby situated tert. butyl group (bonded to C14)
 and the phenyl ring bonded to N2 also were disordered over two orientations
 and were refined with site occupation factors of 0.906(2), and 0.094(2),
 respectively. The C-C bonds in the disordered tert. butyl group in the
 less occupied orientation were restrained to 1.53A (DFIX of SHELXL).
 The C atoms of the disordered phenyl ring in the less occupied orientation
 were fitted to a regular hexagon with C-C distances of 1.39A
 (AFIX 66 of SHELXL). The same anisotropic displacement parameters were used
 for equivalent C atoms in these two disordered groups (EADP of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
;
_vrf_PLAT172_NZ350O2             
;
PROBLEM: The CIF-Embedded .res File Contains DFIX Records ....... 1 Report
RESPONSE:
 The C-C bonds in the disordered tert. butyl group in the less occupied
 orientation were restrained to 1.53A (DFIX of SHELXL).
;
_vrf_PLAT176_NZ350O2             
;
PROBLEM: The CIF-Embedded .res File Contains SADI Records ....... 2 Report
RESPONSE:
 The equivalent bonds in the disordered acetonitrile solvent molecules were
 restrained to have the same lengths (SADI of SHELXL).
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+2.2330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12427
_refine_ls_number_parameters     546
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.47142(2) 0.77998(2) 0.92614(2) 0.01038(4) Uani 1 1 d . . . . .
O1 O 0.54847(11) 0.89863(9) 0.93814(9) 0.0155(2) Uani 1 1 d . . . . .
O2 O 0.60158(12) 0.73426(10) 1.00283(10) 0.0188(3) Uani 1 1 d . . . . .
O3 O 0.52421(12) 0.77441(10) 1.05994(9) 0.0179(3) Uani 1 1 d . . . . .
O11 O 0.36989(11) 0.63244(9) 0.86627(9) 0.0121(2) Uani 1 1 d . . . . .
C11 C 0.33376(15) 0.56141(12) 0.77456(12) 0.0116(3) Uani 1 1 d . . . . .
C12 C 0.21717(16) 0.49015(13) 0.73426(13) 0.0123(3) Uani 1 1 d . . . . .
C13 C 0.19009(16) 0.41466(13) 0.63959(13) 0.0143(3) Uani 1 1 d . . . . .
H13 H 0.1120 0.3671 0.6121 0.023(3) Uiso 1 1 calc R U . . .
C14 C 0.27091(16) 0.40439(13) 0.58211(13) 0.0154(3) Uani 1 1 d D . . . .
C15 C 0.38293(16) 0.47567(13) 0.62253(13) 0.0157(3) Uani 1 1 d . . . . .
H15 H 0.4398 0.4711 0.5858 0.023(3) Uiso 1 1 calc R U . . .
C16 C 0.41487(15) 0.55482(13) 0.71675(13) 0.0136(3) Uani 1 1 d . . . . .
C17 C 0.53175(16) 0.62764(13) 0.74806(13) 0.0142(3) Uani 1 1 d . . . . .
H17 H 0.5867 0.6081 0.7118 0.023(3) Uiso 1 1 calc R U . . .
N1 N 0.57004(13) 0.71678(11) 0.82019(11) 0.0130(3) Uani 1 1 d . . . . .
C101 C 0.69146(16) 0.77622(13) 0.83745(13) 0.0152(3) Uani 1 1 d . . . . .
C102 C 0.79320(17) 0.74479(15) 0.87905(15) 0.0212(4) Uani 1 1 d . . . . .
H102 H 0.7841 0.6837 0.8957 0.035(3) Uiso 1 1 calc R U . . .
C103 C 0.90952(18) 0.80486(18) 0.89602(17) 0.0303(5) Uani 1 1 d . . . . .
H103 H 0.9801 0.7843 0.9244 0.035(3) Uiso 1 1 calc R U . . .
C104 C 0.92287(19) 0.89370(17) 0.87199(17) 0.0310(5) Uani 1 1 d . . . . .
H104 H 1.0024 0.9339 0.8839 0.035(3) Uiso 1 1 calc R U . . .
C105 C 0.82061(19) 0.92426(16) 0.83058(16) 0.0262(4) Uani 1 1 d . . . . .
H105 H 0.8300 0.9852 0.8138 0.035(3) Uiso 1 1 calc R U . . .
C106 C 0.70444(18) 0.86605(14) 0.81360(14) 0.0200(4) Uani 1 1 d . . . . .
H106 H 0.6341 0.8873 0.7859 0.035(3) Uiso 1 1 calc R U . . .
O21 O 0.34679(11) 0.77840(9) 0.79870(9) 0.0111(2) Uani 1 1 d . . . . .
C21 C 0.29378(14) 0.85231(12) 0.78484(12) 0.0096(3) Uani 1 1 d . . . . .
C22 C 0.25257(15) 0.85974(13) 0.68684(12) 0.0116(3) Uani 1 1 d . . . . .
C23 C 0.20074(16) 0.94149(13) 0.67969(13) 0.0140(3) Uani 1 1 d . . . . .
H23 H 0.1756 0.9480 0.6153 0.020(3) Uiso 1 1 calc R U . . .
C24 C 0.18237(16) 1.01593(13) 0.76082(13) 0.0134(3) Uani 1 1 d . . . . .
C25 C 0.21638(15) 1.00418(12) 0.85272(13) 0.0121(3) Uani 1 1 d . . . . .
H25 H 0.2037 1.0515 0.9087 0.020(3) Uiso 1 1 calc R U . . .
C26 C 0.27015(14) 0.92265(12) 0.86568(12) 0.0098(3) Uani 1 1 d . . . . .
C27 C 0.28600(15) 0.90839(12) 0.96047(12) 0.0109(3) Uani 1 1 d . . . . .
H27 H 0.2492 0.9484 1.0040 0.020(3) Uiso 1 1 calc R U . . .
N2 N 0.34444(13) 0.84746(11) 0.99451(10) 0.0120(3) Uani 1 1 d . . . . .
C201 C 0.34050(19) 0.84660(18) 1.09222(15) 0.0134(4) Uani 0.906(2) 1 d . . P A
1
C202 C 0.2433(2) 0.7794(2) 1.0976(2) 0.0230(5) Uani 0.906(2) 1 d . . P A 1
H202 H 0.1811 0.7338 1.0381 0.044(4) Uiso 0.906(2) 1 calc R U P A 1
C203 C 0.2387(3) 0.7802(2) 1.1922(2) 0.0363(7) Uani 0.906(2) 1 d . . P A 1
H203 H 0.1719 0.7359 1.1975 0.044(4) Uiso 0.906(2) 1 calc R U P A 1
C204 C 0.3314(3) 0.8457(2) 1.2788(2) 0.0402(7) Uani 0.906(2) 1 d . . P A 1
H204 H 0.3280 0.8456 1.3429 0.044(4) Uiso 0.906(2) 1 calc R U P A 1
C205 C 0.4288(3) 0.9109(2) 1.27192(18) 0.0339(6) Uani 0.906(2) 1 d . . P A 1
H205 H 0.4922 0.9551 1.3313 0.044(4) Uiso 0.906(2) 1 calc R U P A 1
C206 C 0.4340(2) 0.91215(16) 1.17840(16) 0.0219(5) Uani 0.906(2) 1 d . . P A 1
H206 H 0.5004 0.9571 1.1734 0.044(4) Uiso 0.906(2) 1 calc R U P A 1
C701 C 0.3058(19) 0.8382(16) 1.0831(10) 0.0134(4) Uani 0.094(2) 1 d G . P A 4
C702 C 0.214(2) 0.7599(16) 1.0810(13) 0.0230(5) Uani 0.094(2) 1 d G . P A 4
H702 H 0.1684 0.7061 1.0191 0.044(4) Uiso 0.094(2) 1 calc R U P A 4
C703 C 0.1903(19) 0.7602(15) 1.1694(17) 0.0363(7) Uani 0.094(2) 1 d G . P A 4
H703 H 0.1278 0.7067 1.1679 0.044(4) Uiso 0.094(2) 1 calc R U P A 4
C704 C 0.258(2) 0.8389(16) 1.2599(13) 0.0402(7) Uani 0.094(2) 1 d G . P A 4
H704 H 0.2411 0.8392 1.3203 0.044(4) Uiso 0.094(2) 1 calc R U P A 4
C705 C 0.3490(19) 0.9172(12) 1.2620(10) 0.0339(6) Uani 0.094(2) 1 d G . P A 4
H705 H 0.3950 0.9710 1.3238 0.044(4) Uiso 0.094(2) 1 calc R U P A 4
C706 C 0.3731(16) 0.9169(12) 1.1736(12) 0.0219(5) Uani 0.094(2) 1 d G . P A 4
H706 H 0.4356 0.9704 1.1751 0.044(4) Uiso 0.094(2) 1 calc R U P A 4
C31 C 0.12350(17) 0.49813(13) 0.79200(13) 0.0160(3) Uani 1 1 d . . . . .
C32 C 0.00272(18) 0.41525(15) 0.73321(15) 0.0226(4) Uani 1 1 d . . . . .
H321 H -0.0321 0.4225 0.6681 0.028(2) Uiso 1 1 calc R U . . .
H322 H -0.0550 0.4241 0.7717 0.028(2) Uiso 1 1 calc R U . . .
H323 H 0.0183 0.3463 0.7223 0.028(2) Uiso 1 1 calc R U . . .
C33 C 0.1757(2) 0.48517(16) 0.89399(15) 0.0259(4) Uani 1 1 d . . . . .
H331 H 0.1956 0.4177 0.8827 0.028(2) Uiso 1 1 calc R U . . .
H332 H 0.1147 0.4891 0.9296 0.028(2) Uiso 1 1 calc R U . . .
H333 H 0.2499 0.5404 0.9345 0.028(2) Uiso 1 1 calc R U . . .
C34 C 0.09227(18) 0.60426(14) 0.80813(16) 0.0224(4) Uani 1 1 d . . . . .
H341 H 0.1666 0.6596 0.8478 0.028(2) Uiso 1 1 calc R U . . .
H342 H 0.0316 0.6092 0.8441 0.028(2) Uiso 1 1 calc R U . . .
H343 H 0.0588 0.6114 0.7427 0.028(2) Uiso 1 1 calc R U . . .
C35 C 0.2378(3) 0.3224(3) 0.4769(2) 0.0230(6) Uani 0.906(2) 1 d . . P A 1
C36 C 0.1273(6) 0.2357(3) 0.4562(5) 0.0271(7) Uani 0.906(2) 1 d . . P A 1
H361 H 0.1434 0.2044 0.5084 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H362 H 0.1121 0.1829 0.3903 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H363 H 0.0554 0.2639 0.4565 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
C37 C 0.2062(4) 0.3748(4) 0.3987(3) 0.0532(13) Uani 0.906(2) 1 d . . P A 1
H371 H 0.1855 0.3237 0.3310 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H372 H 0.2767 0.4303 0.4101 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H373 H 0.1361 0.4041 0.4051 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
C38 C 0.3444(3) 0.2736(3) 0.4672(3) 0.0678(15) Uani 0.906(2) 1 d . . P A 1
H381 H 0.3634 0.2409 0.5181 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H382 H 0.4162 0.3272 0.4774 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
H383 H 0.3222 0.2212 0.4000 0.067(4) Uiso 0.906(2) 1 calc R U P A 1
C85 C 0.218(3) 0.321(3) 0.4772(16) 0.0230(6) Uani 0.094(2) 1 d D . P A 4
C86 C 0.124(6) 0.218(3) 0.446(6) 0.0271(7) Uani 0.094(2) 1 d D . P A 4
H861 H 0.0578 0.2296 0.4741 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H862 H 0.0909 0.1891 0.3721 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H863 H 0.1641 0.1698 0.4704 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
C87 C 0.169(5) 0.375(4) 0.404(4) 0.0532(13) Uani 0.094(2) 1 d D . P A 4
H871 H 0.0923 0.3913 0.4120 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H872 H 0.2293 0.4391 0.4181 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H873 H 0.1537 0.3290 0.3348 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
C88 C 0.327(3) 0.314(3) 0.437(3) 0.0678(15) Uani 0.094(2) 1 d D . P A 4
H881 H 0.3822 0.3826 0.4608 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H882 H 0.3707 0.2672 0.4619 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
H883 H 0.2975 0.2865 0.3636 0.067(4) Uiso 0.094(2) 1 calc R U P A 4
C41 C 0.26471(16) 0.78028(13) 0.59376(12) 0.0136(3) Uani 1 1 d . . . . .
C42 C 0.21156(18) 0.80275(15) 0.49735(13) 0.0195(4) Uani 1 1 d . . . . .
H421 H 0.1245 0.8003 0.4866 0.027(2) Uiso 1 1 calc R U . . .
H422 H 0.2211 0.7506 0.4399 0.027(2) Uiso 1 1 calc R U . . .
H423 H 0.2552 0.8717 0.5040 0.027(2) Uiso 1 1 calc R U . . .
C43 C 0.40033(17) 0.78230(16) 0.60582(14) 0.0218(4) Uani 1 1 d . . . . .
H431 H 0.4445 0.8515 0.6137 0.027(2) Uiso 1 1 calc R U . . .
H432 H 0.4067 0.7313 0.5460 0.027(2) Uiso 1 1 calc R U . . .
H433 H 0.4361 0.7654 0.6654 0.027(2) Uiso 1 1 calc R U . . .
C44 C 0.19501(17) 0.67064(14) 0.57889(13) 0.0178(4) Uani 1 1 d . . . . .
H441 H 0.2286 0.6532 0.6386 0.027(2) Uiso 1 1 calc R U . . .
H442 H 0.2041 0.6205 0.5198 0.027(2) Uiso 1 1 calc R U . . .
H443 H 0.1081 0.6685 0.5688 0.027(2) Uiso 1 1 calc R U . . .
C45 C 0.12834(17) 1.10516(14) 0.74343(14) 0.0179(4) Uani 1 1 d . . . . .
C46 C 0.10149(18) 1.16935(14) 0.83683(14) 0.0208(4) Uani 1 1 d . . . . .
H461 H 0.0447 1.1244 0.8550 0.033(2) Uiso 1 1 calc R U . . .
H462 H 0.0647 1.2240 0.8223 0.033(2) Uiso 1 1 calc R U . . .
H463 H 0.1780 1.2007 0.8929 0.033(2) Uiso 1 1 calc R U . . .
C47 C 0.2218(2) 1.17577(16) 0.71872(17) 0.0284(5) Uani 1 1 d . . . . .
H471 H 0.2987 1.2020 0.7745 0.033(2) Uiso 1 1 calc R U . . .
H472 H 0.1896 1.2341 0.7087 0.033(2) Uiso 1 1 calc R U . . .
H473 H 0.2367 1.1363 0.6572 0.033(2) Uiso 1 1 calc R U . . .
C48 C 0.0072(2) 1.06269(16) 0.65583(16) 0.0285(5) Uani 1 1 d . . . . .
H481 H 0.0222 1.0231 0.5944 0.033(2) Uiso 1 1 calc R U . . .
H482 H -0.0259 1.1205 0.6454 0.033(2) Uiso 1 1 calc R U . . .
H483 H -0.0517 1.0175 0.6720 0.033(2) Uiso 1 1 calc R U . . .
N51 N 0.7135(7) 0.4727(8) 0.7911(10) 0.0519(14) Uani 0.315(3) 1 d D . P B 1
C51 C 0.6401(9) 0.4446(9) 0.8207(11) 0.0519(14) Uani 0.315(3) 1 d D . P B 1
C52 C 0.5343(8) 0.4076(8) 0.8474(11) 0.0519(14) Uani 0.315(3) 1 d D . P B 1
H521 H 0.5234 0.4640 0.9006 0.052(10) Uiso 0.315(3) 1 calc R U P B 1
H522 H 0.5467 0.3504 0.8716 0.052(10) Uiso 0.315(3) 1 calc R U P B 1
H523 H 0.4612 0.3833 0.7881 0.052(10) Uiso 0.315(3) 1 calc R U P B 1
N53 N 0.7074(8) 0.4732(8) 0.8306(9) 0.0519(14) Uani 0.296(3) 1 d D . P C 2
C53 C 0.6269(9) 0.4604(9) 0.8588(11) 0.0519(14) Uani 0.296(3) 1 d D . P C 2
C54 C 0.5323(8) 0.4530(8) 0.9065(10) 0.0519(14) Uani 0.296(3) 1 d D . P C 2
H541 H 0.5327 0.5224 0.9483 0.052(10) Uiso 0.296(3) 1 calc R U P C 2
H542 H 0.5481 0.4105 0.9488 0.052(10) Uiso 0.296(3) 1 calc R U P C 2
H543 H 0.4523 0.4209 0.8548 0.052(10) Uiso 0.296(3) 1 calc R U P C 2
N55 N 0.6767(7) 0.4260(7) 0.7136(8) 0.0519(14) Uani 0.295(3) 1 d D . P D 3
C55 C 0.6222(9) 0.4084(9) 0.7629(10) 0.0519(14) Uani 0.295(3) 1 d D . P D 3
C56 C 0.5443(9) 0.3744(8) 0.8166(10) 0.0519(14) Uani 0.295(3) 1 d D . P D 3
H561 H 0.4585 0.3547 0.7745 0.052(10) Uiso 0.295(3) 1 calc R U P D 3
H562 H 0.5558 0.4309 0.8792 0.052(10) Uiso 0.295(3) 1 calc R U P D 3
H563 H 0.5661 0.3146 0.8322 0.052(10) Uiso 0.295(3) 1 calc R U P D 3
N57 N 0.4174(18) 0.0730(12) 0.5279(13) 0.029(3) Uani 0.094(2) 1 d D . P A 4
C57 C 0.447(2) 0.1486(13) 0.5925(15) 0.029(3) Uani 0.094(2) 1 d D . P A 4
C58 C 0.487(2) 0.2486(13) 0.6731(15) 0.029(3) Uani 0.094(2) 1 d D . P A 4
H581 H 0.5726 0.2796 0.6830 0.052(10) Uiso 0.094(2) 1 calc R U P A 4
H582 H 0.4794 0.2394 0.7354 0.052(10) Uiso 0.094(2) 1 calc R U P A 4
H583 H 0.4360 0.2941 0.6554 0.052(10) Uiso 0.094(2) 1 calc R U P A 4


_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 O1 1.6928(13) . yes
Mo1 O2 1.9581(13) . yes
Mo1 O3 1.9301(13) . yes
Mo1 O11 2.0166(12) . yes
Mo1 O21 2.0493(12) . yes
Mo1 N1 2.2137(15) . yes
Mo1 N2 2.1654(15) . yes
O2 O3 1.4425(18) . yes
O11 C11 1.3289(19) . yes
C11 C16 1.414(2) . ?
C11 C12 1.420(2) . ?
C12 C13 1.396(2) . ?
C12 C31 1.536(2) . ?
C13 C14 1.408(2) . ?
C13 H13 0.95 . ?
C14 C15 1.381(2) . ?
C14 C85 1.530(4) . ?
C14 C35 1.536(3) . ?
C15 C16 1.407(2) . ?
C15 H15 0.95 . ?
C16 C17 1.442(2) . ?
C17 N1 1.296(2) . yes
C17 H17 0.95 . ?
N1 C101 1.444(2) . ?
C101 C102 1.387(3) . ?
C101 C106 1.393(3) . ?
C102 C103 1.399(3) . ?
C102 H102 0.95 . ?
C103 C104 1.381(3) . ?
C103 H103 0.95 . ?
C104 C105 1.384(3) . ?
C104 H104 0.95 . ?
C105 C106 1.387(3) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
O21 C21 1.320(2) . yes
C21 C26 1.415(2) . ?
C21 C22 1.435(2) . ?
C22 C23 1.388(2) . ?
C22 C41 1.536(2) . ?
C23 C24 1.415(2) . ?
C23 H23 0.95 . ?
C24 C25 1.370(2) . ?
C24 C45 1.536(2) . ?
C25 C26 1.417(2) . ?
C25 H25 0.95 . ?
C26 C27 1.431(2) . ?
C27 N2 1.301(2) . yes
C27 H27 0.95 . ?
N2 C201 1.447(2) . ?
N2 C701 1.508(14) . ?
C201 C202 1.388(3) . ?
C201 C206 1.392(3) . ?
C202 C203 1.397(3) . ?
C202 H202 0.95 . ?
C203 C204 1.391(4) . ?
C203 H203 0.95 . ?
C204 C205 1.384(4) . ?
C204 H204 0.95 . ?
C205 C206 1.391(3) . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
C701 C702 1.39 . ?
C701 C706 1.39 . ?
C702 C703 1.39 . ?
C702 H702 0.95 . ?
C703 C704 1.39 . ?
C703 H703 0.95 . ?
C704 C705 1.39 . ?
C704 H704 0.95 . ?
C705 C706 1.39 . ?
C705 H705 0.95 . ?
C706 H706 0.95 . ?
C31 C32 1.536(3) . ?
C31 C33 1.540(3) . ?
C31 C34 1.543(3) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C35 C38 1.521(4) . ?
C35 C36 1.522(4) . ?
C35 C37 1.532(4) . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C85 C88 1.529(4) . ?
C85 C86 1.530(4) . ?
C85 C87 1.530(4) . ?
C86 H861 0.98 . ?
C86 H862 0.98 . ?
C86 H863 0.98 . ?
C87 H871 0.98 . ?
C87 H872 0.98 . ?
C87 H873 0.98 . ?
C88 H881 0.98 . ?
C88 H882 0.98 . ?
C88 H883 0.98 . ?
C41 C42 1.536(2) . ?
C41 C43 1.539(3) . ?
C41 C44 1.541(2) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C45 C46 1.532(3) . ?
C45 C47 1.536(3) . ?
C45 C48 1.541(3) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
N51 C51 1.121(8) . ?
C51 C52 1.449(8) . ?
C52 H521 0.98 . ?
C52 H522 0.98 . ?
C52 H523 0.98 . ?
N53 C53 1.124(8) . ?
C53 C54 1.452(8) . ?
C54 H541 0.98 . ?
C54 H542 0.98 . ?
C54 H543 0.98 . ?
N55 C55 1.126(8) . ?
C55 C56 1.453(8) . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
N57 C57 1.124(8) . ?
C57 C58 1.452(9) . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?

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 Mo1 O3 104.14(6) . . ?
O1 Mo1 O2 100.97(6) . . ?
O3 Mo1 O2 43.55(5) . . ?
O1 Mo1 O11 162.17(5) . . yes
O3 Mo1 O11 93.25(5) . . ?
O2 Mo1 O11 88.81(5) . . ?
O1 Mo1 O21 88.32(6) . . ?
O2 Mo1 O21 155.35(5) . . yes
O3 Mo1 O21 155.32(5) . . yes
O11 Mo1 O21 77.09(5) . . ?
O1 Mo1 N2 90.67(6) . . ?
O3 Mo1 N2 77.25(6) . . ?
O2 Mo1 N2 120.78(6) . . ?
O11 Mo1 N2 97.13(5) . . ?
O21 Mo1 N2 81.45(5) . . ?
O1 Mo1 N1 86.51(6) . . ?
O3 Mo1 N1 118.20(6) . . ?
O2 Mo1 N1 74.68(6) . . ?
O11 Mo1 N1 81.70(5) . . ?
O21 Mo1 N1 83.26(5) . . ?
N1 Mo1 N2 164.52(5) . . yes
O3 O2 Mo1 67.19(7) . . ?
O2 O3 Mo1 69.26(7) . . ?
C11 O11 Mo1 133.31(11) . . yes
O11 C11 C16 119.11(15) . . ?
O11 C11 C12 121.72(15) . . ?
C16 C11 C12 119.15(15) . . ?
C13 C12 C11 117.56(16) . . ?
C13 C12 C31 121.52(15) . . ?
C11 C12 C31 120.90(15) . . ?
C12 C13 C14 124.30(16) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 116.86(15) . . ?
C15 C14 C85 127.8(13) . . ?
C13 C14 C85 115.1(13) . . ?
C15 C14 C35 119.71(18) . . ?
C13 C14 C35 123.36(18) . . ?
C14 C15 C16 121.59(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.47(16) . . ?
C15 C16 C17 116.17(16) . . ?
C11 C16 C17 123.35(15) . . ?
N1 C17 C16 127.11(16) . . ?
N1 C17 H17 116.4 . . ?
C16 C17 H17 116.4 . . ?
C17 N1 C101 116.92(15) . . yes
C17 N1 Mo1 125.59(12) . . yes
C101 N1 Mo1 117.32(10) . . yes
C102 C101 C106 120.88(17) . . ?
C102 C101 N1 120.05(17) . . ?
C106 C101 N1 119.06(16) . . ?
C101 C102 C103 118.6(2) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C104 C103 C102 120.7(2) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C105 120.09(19) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.1(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 119.61(19) . . ?
C105 C106 H106 120.2 . . ?
C101 C106 H106 120.2 . . ?
C21 O21 Mo1 128.53(10) . . yes
O21 C21 C26 120.44(15) . . ?
O21 C21 C22 121.06(14) . . ?
C26 C21 C22 118.41(15) . . ?
C23 C22 C21 117.14(15) . . ?
C23 C22 C41 121.45(15) . . ?
C21 C22 C41 121.41(15) . . ?
C22 C23 C24 125.08(16) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C25 C24 C23 116.81(15) . . ?
C25 C24 C45 123.36(15) . . ?
C23 C24 C45 119.83(16) . . ?
C24 C25 C26 121.19(15) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 121.14(15) . . ?
C21 C26 C27 121.91(15) . . ?
C25 C26 C27 116.58(14) . . ?
N2 C27 C26 128.14(15) . . ?
N2 C27 H27 115.9 . . ?
C26 C27 H27 115.9 . . ?
C27 N2 C201 115.49(15) . . yes
C27 N2 C701 107.3(10) . . ?
C27 N2 Mo1 121.54(12) . . yes
C201 N2 Mo1 121.57(12) . . yes
C701 N2 Mo1 131.1(9) . . ?
C202 C201 C206 121.48(19) . . ?
C202 C201 N2 118.84(19) . . ?
C206 C201 N2 119.68(18) . . ?
C201 C202 C203 118.6(2) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C204 C203 C202 120.3(2) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C205 C204 C203 120.3(2) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C204 C205 C206 120.2(2) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C205 C206 C201 119.1(2) . . ?
C205 C206 H206 120.4 . . ?
C201 C206 H206 120.4 . . ?
C702 C701 C706 120.0 . . ?
C702 C701 N2 126.3(11) . . ?
C706 C701 N2 113.7(11) . . ?
C703 C702 C701 120.0 . . ?
C703 C702 H702 120.0 . . ?
C701 C702 H702 120.0 . . ?
C702 C703 C704 120.0 . . ?
C702 C703 H703 120.0 . . ?
C704 C703 H703 120.0 . . ?
C705 C704 C703 120.0 . . ?
C705 C704 H704 120.0 . . ?
C703 C704 H704 120.0 . . ?
C704 C705 C706 120.0 . . ?
C704 C705 H705 120.0 . . ?
C706 C705 H705 120.0 . . ?
C705 C706 C701 120.0 . . ?
C705 C706 H706 120.0 . . ?
C701 C706 H706 120.0 . . ?
C32 C31 C12 112.04(14) . . ?
C32 C31 C33 108.29(16) . . ?
C12 C31 C33 110.13(16) . . ?
C32 C31 C34 106.80(16) . . ?
C12 C31 C34 109.24(15) . . ?
C33 C31 C34 110.29(15) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C38 C35 C36 107.5(4) . . ?
C38 C35 C37 110.9(3) . . ?
C36 C35 C37 108.1(4) . . ?
C38 C35 C14 110.1(2) . . ?
C36 C35 C14 111.8(3) . . ?
C37 C35 C14 108.3(3) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C88 C85 C86 115(4) . . ?
C88 C85 C14 105(2) . . ?
C86 C85 C14 127(3) . . ?
C88 C85 C87 89(4) . . ?
C86 C85 C87 107(4) . . ?
C14 C85 C87 107(3) . . ?
C85 C86 H861 109.5 . . ?
C85 C86 H862 109.5 . . ?
H861 C86 H862 109.5 . . ?
C85 C86 H863 109.5 . . ?
H861 C86 H863 109.5 . . ?
H862 C86 H863 109.5 . . ?
C85 C87 H871 109.5 . . ?
C85 C87 H872 109.5 . . ?
H871 C87 H872 109.5 . . ?
C85 C87 H873 109.5 . . ?
H871 C87 H873 109.5 . . ?
H872 C87 H873 109.5 . . ?
C85 C88 H881 109.5 . . ?
C85 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C85 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 109.5 . . ?
C42 C41 C22 111.91(15) . . ?
C42 C41 C43 107.50(15) . . ?
C22 C41 C43 110.35(14) . . ?
C42 C41 C44 107.53(14) . . ?
C22 C41 C44 110.17(14) . . ?
C43 C41 C44 109.28(15) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C46 C45 C24 111.70(15) . . ?
C46 C45 C47 108.79(16) . . ?
C24 C45 C47 108.26(16) . . ?
C46 C45 C48 107.70(17) . . ?
C24 C45 C48 110.40(15) . . ?
C47 C45 C48 109.98(17) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
N51 C51 C52 172.8(14) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
N53 C53 C54 173.2(15) . . ?
C53 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C53 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
N55 C55 C56 173.2(15) . . ?
C55 C56 H561 109.5 . . ?
C55 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C55 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
N57 C57 C58 177(3) . . ?
C57 C58 H581 109.5 . . ?
C57 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C57 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?

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
Mo1 O11 C11 C16 37.7(2) . . . . ?
Mo1 O11 C11 C12 -144.07(13) . . . . ?
O11 C11 C12 C13 -176.46(15) . . . . ?
C16 C11 C12 C13 1.8(2) . . . . ?
O11 C11 C12 C31 5.1(2) . . . . ?
C16 C11 C12 C31 -176.68(16) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C31 C12 C13 C14 178.81(17) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C12 C13 C14 C85 -176(2) . . . . ?
C12 C13 C14 C35 -178.4(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C85 C14 C15 C16 173(3) . . . . ?
C35 C14 C15 C16 177.2(3) . . . . ?
C14 C15 C16 C11 2.1(3) . . . . ?
C14 C15 C16 C17 -176.73(17) . . . . ?
O11 C11 C16 C15 175.27(15) . . . . ?
C12 C11 C16 C15 -3.0(3) . . . . ?
O11 C11 C16 C17 -6.0(3) . . . . ?
C12 C11 C16 C17 175.75(16) . . . . ?
C15 C16 C17 N1 165.22(18) . . . . ?
C11 C16 C17 N1 -13.6(3) . . . . ?
C16 C17 N1 C101 179.95(17) . . . . ?
C16 C17 N1 Mo1 5.0(3) . . . . ?
C17 N1 C101 C102 -71.3(2) . . . . ?
Mo1 N1 C101 C102 104.17(16) . . . . ?
C17 N1 C101 C106 109.99(19) . . . . ?
Mo1 N1 C101 C106 -74.60(18) . . . . ?
C106 C101 C102 C103 -0.4(3) . . . . ?
N1 C101 C102 C103 -179.16(17) . . . . ?
C101 C102 C103 C104 0.1(3) . . . . ?
C102 C103 C104 C105 0.0(3) . . . . ?
C103 C104 C105 C106 0.3(3) . . . . ?
C104 C105 C106 C101 -0.7(3) . . . . ?
C102 C101 C106 C105 0.7(3) . . . . ?
N1 C101 C106 C105 179.49(16) . . . . ?
Mo1 O21 C21 C26 -30.8(2) . . . . ?
Mo1 O21 C21 C22 152.72(12) . . . . ?
O21 C21 C22 C23 -178.36(15) . . . . ?
C26 C21 C22 C23 5.1(2) . . . . ?
O21 C21 C22 C41 2.0(2) . . . . ?
C26 C21 C22 C41 -174.55(15) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C41 C22 C23 C24 177.78(16) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C22 C23 C24 C45 177.67(16) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C45 C24 C25 C26 -177.58(16) . . . . ?
O21 C21 C26 C25 178.24(15) . . . . ?
C22 C21 C26 C25 -5.2(2) . . . . ?
O21 C21 C26 C27 -9.0(2) . . . . ?
C22 C21 C26 C27 167.51(15) . . . . ?
C24 C25 C26 C21 1.8(2) . . . . ?
C24 C25 C26 C27 -171.30(15) . . . . ?
C21 C26 C27 N2 15.2(3) . . . . ?
C25 C26 C27 N2 -171.75(16) . . . . ?
C26 C27 N2 C201 -177.57(17) . . . . ?
C26 C27 N2 C701 -164.6(7) . . . . ?
C26 C27 N2 Mo1 15.7(2) . . . . ?
C27 N2 C201 C202 87.0(2) . . . . ?
Mo1 N2 C201 C202 -106.3(2) . . . . ?
C27 N2 C201 C206 -93.4(2) . . . . ?
Mo1 N2 C201 C206 73.3(2) . . . . ?
C206 C201 C202 C203 1.6(3) . . . . ?
N2 C201 C202 C203 -178.8(2) . . . . ?
C201 C202 C203 C204 -1.4(4) . . . . ?
C202 C203 C204 C205 0.3(4) . . . . ?
C203 C204 C205 C206 0.5(4) . . . . ?
C204 C205 C206 C201 -0.3(4) . . . . ?
C202 C201 C206 C205 -0.8(3) . . . . ?
N2 C201 C206 C205 179.7(2) . . . . ?
C27 N2 C701 C702 95.6(13) . . . . ?
Mo1 N2 C701 C702 -84.8(14) . . . . ?
C27 N2 C701 C706 -85.6(12) . . . . ?
Mo1 N2 C701 C706 94.0(14) . . . . ?
C706 C701 C702 C703 0.0 . . . . ?
N2 C701 C702 C703 179(2) . . . . ?
C701 C702 C703 C704 0.0 . . . . ?
C702 C703 C704 C705 0.0 . . . . ?
C703 C704 C705 C706 0.0 . . . . ?
C704 C705 C706 C701 0.0 . . . . ?
C702 C701 C706 C705 0.0 . . . . ?
N2 C701 C706 C705 -178.9(18) . . . . ?
C13 C12 C31 C32 0.0(2) . . . . ?
C11 C12 C31 C32 178.42(16) . . . . ?
C13 C12 C31 C33 120.64(18) . . . . ?
C11 C12 C31 C33 -61.0(2) . . . . ?
C13 C12 C31 C34 -118.09(18) . . . . ?
C11 C12 C31 C34 60.3(2) . . . . ?
C15 C14 C35 C38 46.2(4) . . . . ?
C13 C14 C35 C38 -136.8(3) . . . . ?
C15 C14 C35 C36 165.7(4) . . . . ?
C13 C14 C35 C36 -17.3(5) . . . . ?
C15 C14 C35 C37 -75.2(3) . . . . ?
C13 C14 C35 C37 101.8(3) . . . . ?
C15 C14 C85 C88 15(5) . . . . ?
C13 C14 C85 C88 -171(3) . . . . ?
C15 C14 C85 C86 153(5) . . . . ?
C13 C14 C85 C86 -33(6) . . . . ?
C15 C14 C85 C87 -79(3) . . . . ?
C13 C14 C85 C87 94(3) . . . . ?
C23 C22 C41 C42 -1.1(2) . . . . ?
C21 C22 C41 C42 178.60(15) . . . . ?
C23 C22 C41 C43 118.58(18) . . . . ?
C21 C22 C41 C43 -61.7(2) . . . . ?
C23 C22 C41 C44 -120.66(18) . . . . ?
C21 C22 C41 C44 59.0(2) . . . . ?
C25 C24 C45 C46 -7.7(2) . . . . ?
C23 C24 C45 C46 173.17(16) . . . . ?
C25 C24 C45 C47 112.0(2) . . . . ?
C23 C24 C45 C47 -67.1(2) . . . . ?
C25 C24 C45 C48 -127.55(19) . . . . ?
C23 C24 C45 C48 53.4(2) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NZ372
_database_code_depnum_ccdc_archive 'CCDC 1486756'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
'tetrakis(2,4-di-tert-butyl-6-{(E)-[(3-methoxypropyl)imino]methyl}phe-nolato)-(mu2-oxo)-dioxo-di-molybdenum(V) acetonitrile solvate (1:2)'
_chemical_name_common            
'tetrakis(2,4-di-tert-butyl-6-{(E)-[(3-methoxypropyl)imino]methyl}phe-nolato)-(mu2-oxo)-dioxo-di-molybdenum(V) acetonitrile solvate (1:2)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H120 Mo2 N4 O11, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H126 Mo2 N6 O11'
_chemical_formula_weight         1539.74

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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_H-M_alt        'P 62'
_space_group_name_Hall           'P 62'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'

_cell_length_a                   20.8493(5)
_cell_length_b                   20.8493(5)
_cell_length_c                   17.0636(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6423.7(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9536
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.51

_exptl_crystal_description       hexag.prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.349
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41606
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7534
_reflns_number_gt                5744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'

_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.
 
 The structure was solved by direct methods in P 32. After completion of the
 molecule a two-fold rotation axis through the mu-oxo atom could be detected.
 Refinement by full-matrix least-squares techniques against F² in space
 group P 62 after an appropriate shift of the origin.
 
 The absolute configuration was established by anomalous dispersion effects in
 the diffraction measurements on the crystal.
 
 The methoxypropyl group bonded to N2 was disordered over two orientations
 and refined with site occupation factors of 0.517(14) and 0.483(14),
 respectively. The equivalent bonds in this disordered group were restrained
 to have the same lengths (SAME instruction of SHELXL) and the same
 anisotropic displacement parameters were used for the two atoms C202/C212,
 and C203/C213 whose positions are close together (EADP of SHELXL).
 The disordered acetonitrile solvent molecules were refined as rigid bodies
 (EADP of SHELXL); their equivalent bonds were restrained to have the same
 lengths (SAME of SHELXL). The other non-hydrogen atoms were refined with
 anisotropic displacement parameters without any constraints.
 
 The H atoms of the phenyl rings as well as those of the imino groups were put
 at the external bisectors of the X-C-C angles at C-H distances of 0.95 Å
 and common isotropic displacement parameters were refined for the H atoms
 of the same ligand (AFIX 43 of SHELXL).
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same propyl group and
 idealized geometry with approximately tetrahedral angles and C-H distances
 of 0.99 Å (AFIX 23 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same methyl group or of the
 same tert-butyl group, resp., and idealized geometries with tetrahedral
 angles, enabling rotation around the X-C bond, and C-H distances of 0.98 Å
 (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT171_NZ372               
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 3 Report
RESPONSE:
 The methoxypropyl group bonded to N2 was disordered over two orientations
 and refined with site occupation factors of 0.517(14) and 0.483(14),
 respectively. The equivalent bonds in this disordered group were restrained
 to have the same lengths (SAME instruction of SHELXL) and the same
 anisotropic displacement parameters were used for the two atoms C202/C212,
 and C203/C213 whose positions are close together (EADP of SHELXL).
 The disordered acetonitrile solvent molecules were refined as rigid bodies
 (EADP of SHELXL); their equivalent bonds were restrained to have the same
 lengths (SAME of SHELXL). The other non-hydrogen atoms were refined with
 anisotropic displacement parameters without any constraints.
;
_vrf_PLAT175_NZ372               
;
PROBLEM: The CIF-Embedded .res File Contains SAME Records ....... 3 Report
RESPONSE: see above.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+2.2270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7534
_refine_ls_number_parameters     497
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5000 1.0000 0.2190(5) 0.020(2) Uani 1 2 d S T P . .
Mo1 Mo 0.41749(3) 1.01144(3) 0.24084(15) 0.01784(19) Uani 1 1 d . . . . .
O1 O 0.4031(3) 0.9863(3) 0.3365(4) 0.0198(13) Uani 1 1 d . . . . .
O11 O 0.4393(3) 1.0689(3) 0.1372(4) 0.0205(14) Uani 1 1 d . . . . .
C11 C 0.4412(4) 1.1323(4) 0.1199(6) 0.0166(19) Uani 1 1 d . . . . .
C12 C 0.4165(4) 1.1433(4) 0.0461(5) 0.0165(19) Uani 1 1 d . . . . .
C13 C 0.4240(4) 1.2127(4) 0.0328(6) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.4064 1.2202 -0.0157 0.026(14) Uiso 1 1 calc R U . . .
C14 C 0.4552(4) 1.2721(4) 0.0851(6) 0.019(2) Uani 1 1 d . . . . .
C15 C 0.4781(4) 1.2595(4) 0.1566(6) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.4987 1.2983 0.1942 0.026(14) Uiso 1 1 calc R U . . .
C16 C 0.4713(4) 1.1907(4) 0.1749(5) 0.0154(19) Uani 1 1 d . . . . .
C17 C 0.4987(4) 1.1842(4) 0.2494(6) 0.020(2) Uani 1 1 d . . . . .
H17 H 0.5276 1.2291 0.2774 0.026(14) Uiso 1 1 calc R U . . .
N1 N 0.4887(3) 1.1240(3) 0.2836(5) 0.0175(17) Uani 1 1 d . . . . .
C101 C 0.5237(4) 1.1347(4) 0.3622(5) 0.020(2) Uani 1 1 d . . . . .
H101 H 0.5721 1.1812 0.3626 0.026(9) Uiso 1 1 calc R U . . .
H102 H 0.5326 1.0932 0.3734 0.026(9) Uiso 1 1 calc R U . . .
C102 C 0.4742(4) 1.1380(4) 0.4250(4) 0.024(2) Uani 1 1 d D . . . .
H103 H 0.4244 1.0935 0.4211 0.026(9) Uiso 1 1 calc R U . . .
H104 H 0.4688 1.1820 0.4159 0.026(9) Uiso 1 1 calc R U . . .
C103 C 0.5044(4) 1.1422(5) 0.5067(5) 0.024(2) Uani 1 1 d D . . . .
H105 H 0.5095 1.0982 0.5171 0.026(9) Uiso 1 1 calc R U . . .
H106 H 0.5537 1.1871 0.5122 0.026(9) Uiso 1 1 calc R U . . .
O103 O 0.4535(3) 1.1446(3) 0.5599(3) 0.0308(15) Uani 1 1 d D . . . .
C104 C 0.4744(5) 1.1463(6) 0.6394(5) 0.038(3) Uani 1 1 d D . . . .
H107 H 0.4759 1.1011 0.6514 0.054(18) Uiso 1 1 calc R U . . .
H108 H 0.4382 1.1493 0.6736 0.054(18) Uiso 1 1 calc R U . . .
H109 H 0.5235 1.1896 0.6481 0.054(18) Uiso 1 1 calc R U . . .
O21 O 0.3280(3) 1.0281(2) 0.2363(4) 0.0192(13) Uani 1 1 d . . . . .
C21 C 0.2567(4) 0.9812(4) 0.2416(6) 0.0178(18) Uani 1 1 d . . . . .
C22 C 0.2065(4) 1.0070(4) 0.2619(6) 0.022(2) Uani 1 1 d . . . . .
C23 C 0.1324(4) 0.9548(4) 0.2668(6) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.0995 0.9718 0.2817 0.031(14) Uiso 1 1 calc R U . . .
C24 C 0.1012(4) 0.8786(4) 0.2516(6) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.1498(4) 0.8554(4) 0.2300(6) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.1311 0.8046 0.2183 0.031(14) Uiso 1 1 calc R U . . .
C26 C 0.2262(4) 0.9048(4) 0.2248(6) 0.021(2) Uani 1 1 d . . . . .
C27 C 0.2709(4) 0.8740(4) 0.1975(5) 0.019(2) Uani 1 1 d . . . . .
H27 H 0.2438 0.8236 0.1817 0.031(14) Uiso 1 1 calc R U . . .
N2 N 0.3421(3) 0.9047(3) 0.1912(5) 0.0168(17) Uani 1 1 d . . . . .
C201 C 0.3670(5) 0.8553(4) 0.1558(6) 0.026(2) Uani 1 1 d . . . . .
H201 H 0.3358 0.8041 0.1755 0.035(12) Uiso 1 1 calc R U . A 1
H202 H 0.4189 0.8725 0.1710 0.035(12) Uiso 1 1 calc R U . A 1
C202 C 0.361(2) 0.8561(10) 0.066(2) 0.028(3) Uani 0.512(12) 1 d D . P B 1
H203 H 0.3092 0.8407 0.0511 0.035(12) Uiso 0.512(12) 1 calc R U P B 1
H204 H 0.3930 0.9073 0.0464 0.035(12) Uiso 0.512(12) 1 calc R U P B 1
C203 C 0.3832(12) 0.8053(6) 0.0255(15) 0.025(5) Uani 0.512(12) 1 d D . P B 1
H205 H 0.3858 0.8129 -0.0320 0.035(12) Uiso 0.512(12) 1 calc R U P B 1
H206 H 0.4324 0.8157 0.0443 0.035(12) Uiso 0.512(12) 1 calc R U P B 1
O203 O 0.3285(5) 0.7317(5) 0.0444(7) 0.023(3) Uani 0.512(12) 1 d D . P B 1
C204 C 0.3475(9) 0.6787(8) 0.0175(13) 0.043(7) Uani 0.512(12) 1 d D . P B 1
H207 H 0.3568 0.6846 -0.0391 0.04(2) Uiso 0.512(12) 1 calc R U P B 1
H208 H 0.3066 0.6286 0.0284 0.04(2) Uiso 0.512(12) 1 calc R U P B 1
H209 H 0.3922 0.6863 0.0446 0.04(2) Uiso 0.512(12) 1 calc R U P B 1
C212 C 0.357(3) 0.8435(14) 0.0690(17) 0.028(3) Uani 0.488(12) 1 d D . P B 2
H213 H 0.3931 0.8889 0.0410 0.035(12) Uiso 0.488(12) 1 calc R U P B 2
H214 H 0.3064 0.8321 0.0539 0.035(12) Uiso 0.488(12) 1 calc R U P B 2
C213 C 0.3685(15) 0.7796(12) 0.0477(8) 0.025(5) Uani 0.488(12) 1 d D . P B 2
H215 H 0.4179 0.7896 0.0654 0.035(12) Uiso 0.488(12) 1 calc R U P B 2
H216 H 0.3303 0.7334 0.0729 0.035(12) Uiso 0.488(12) 1 calc R U P B 2
O213 O 0.3629(6) 0.7724(6) -0.0351(7) 0.027(4) Uani 0.488(12) 1 d D . P B 2
C214 C 0.3779(10) 0.7169(9) -0.0632(11) 0.032(5) Uani 0.488(12) 1 d D . P B 2
H217 H 0.4265 0.7272 -0.0443 0.04(2) Uiso 0.488(12) 1 calc R U P B 2
H218 H 0.3778 0.7171 -0.1207 0.04(2) Uiso 0.488(12) 1 calc R U P B 2
H219 H 0.3397 0.6683 -0.0442 0.04(2) Uiso 0.488(12) 1 calc R U P B 2
C31 C 0.3846(5) 1.0814(4) -0.0156(6) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.3600(5) 1.1047(5) -0.0899(7) 0.036(2) Uani 1 1 d . . . . .
H321 H 0.3209 1.1158 -0.0767 0.035(9) Uiso 1 1 calc R U . . .
H322 H 0.3412 1.0643 -0.1282 0.035(9) Uiso 1 1 calc R U . . .
H323 H 0.4024 1.1488 -0.1123 0.035(9) Uiso 1 1 calc R U . . .
C33 C 0.4431(5) 1.0612(5) -0.0403(6) 0.030(2) Uani 1 1 d . . . . .
H331 H 0.4833 1.1029 -0.0684 0.035(9) Uiso 1 1 calc R U . . .
H332 H 0.4203 1.0177 -0.0746 0.035(9) Uiso 1 1 calc R U . . .
H333 H 0.4631 1.0500 0.0064 0.035(9) Uiso 1 1 calc R U . . .
C34 C 0.3164(4) 1.0135(4) 0.0191(6) 0.028(2) Uani 1 1 d . . . . .
H341 H 0.3305 0.9984 0.0675 0.035(9) Uiso 1 1 calc R U . . .
H342 H 0.2973 0.9727 -0.0187 0.035(9) Uiso 1 1 calc R U . . .
H343 H 0.2780 1.0261 0.0307 0.035(9) Uiso 1 1 calc R U . . .
C35 C 0.4573(4) 1.3455(4) 0.0676(6) 0.022(2) Uani 1 1 d . . . . .
C36 C 0.5216(5) 1.4098(4) 0.1126(6) 0.029(2) Uani 1 1 d . . . . .
H361 H 0.5114 1.4032 0.1690 0.031(8) Uiso 1 1 calc R U . . .
H362 H 0.5265 1.4569 0.0959 0.031(8) Uiso 1 1 calc R U . . .
H363 H 0.5679 1.4099 0.1016 0.031(8) Uiso 1 1 calc R U . . .
C37 C 0.4684(5) 1.3639(4) -0.0197(6) 0.026(2) Uani 1 1 d . . . . .
H371 H 0.5131 1.3642 -0.0378 0.031(8) Uiso 1 1 calc R U . . .
H372 H 0.4738 1.4128 -0.0284 0.031(8) Uiso 1 1 calc R U . . .
H373 H 0.4254 1.3265 -0.0489 0.031(8) Uiso 1 1 calc R U . . .
C38 C 0.3839(5) 1.3380(5) 0.0956(6) 0.031(2) Uani 1 1 d . . . . .
H381 H 0.3427 1.2969 0.0678 0.031(8) Uiso 1 1 calc R U . . .
H382 H 0.3837 1.3840 0.0848 0.031(8) Uiso 1 1 calc R U . . .
H383 H 0.3785 1.3281 0.1521 0.031(8) Uiso 1 1 calc R U . . .
C41 C 0.2350(4) 1.0898(5) 0.2771(6) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.1722(5) 1.1038(5) 0.3002(7) 0.035(3) Uani 1 1 d . . . . .
H421 H 0.1506 1.0790 0.3500 0.033(9) Uiso 1 1 calc R U . . .
H422 H 0.1340 1.0843 0.2594 0.033(9) Uiso 1 1 calc R U . . .
H423 H 0.1917 1.1572 0.3059 0.033(9) Uiso 1 1 calc R U . . .
C43 C 0.2927(5) 1.1185(5) 0.3429(6) 0.031(2) Uani 1 1 d . . . . .
H431 H 0.3092 1.1707 0.3530 0.033(9) Uiso 1 1 calc R U . . .
H432 H 0.3351 1.1134 0.3272 0.033(9) Uiso 1 1 calc R U . . .
H433 H 0.2706 1.0896 0.3906 0.033(9) Uiso 1 1 calc R U . . .
C44 C 0.2693(5) 1.1331(5) 0.1998(6) 0.027(2) Uani 1 1 d . . . . .
H441 H 0.2861 1.1857 0.2079 0.033(9) Uiso 1 1 calc R U . . .
H442 H 0.2318 1.1135 0.1582 0.033(9) Uiso 1 1 calc R U . . .
H443 H 0.3114 1.1273 0.1846 0.033(9) Uiso 1 1 calc R U . . .
C45 C 0.0169(5) 0.8271(5) 0.2581(7) 0.035(3) Uani 1 1 d . . . . .
C46 C -0.0050(5) 0.7461(5) 0.2413(9) 0.047(3) Uani 1 1 d . . . . .
H461 H 0.0225 0.7312 0.2764 0.050(10) Uiso 1 1 calc R U . . .
H462 H 0.0070 0.7415 0.1867 0.050(10) Uiso 1 1 calc R U . . .
H463 H -0.0582 0.7139 0.2499 0.050(10) Uiso 1 1 calc R U . . .
C47 C -0.0093(5) 0.8305(6) 0.3404(8) 0.055(3) Uani 1 1 d . . . . .
H471 H 0.0154 0.8148 0.3783 0.050(10) Uiso 1 1 calc R U . . .
H472 H -0.0630 0.7976 0.3438 0.050(10) Uiso 1 1 calc R U . . .
H473 H 0.0029 0.8814 0.3520 0.050(10) Uiso 1 1 calc R U . . .
C48 C -0.0222(5) 0.8499(6) 0.1976(7) 0.045(3) Uani 1 1 d . . . . .
H481 H -0.0758 0.8164 0.2009 0.050(10) Uiso 1 1 calc R U . . .
H482 H -0.0049 0.8473 0.1449 0.050(10) Uiso 1 1 calc R U . . .
H483 H -0.0108 0.9008 0.2081 0.050(10) Uiso 1 1 calc R U . . .
N51 N 0.2962(18) 0.7882(19) 0.446(3) 0.067(4) Uani 0.5 1 d D . P C 3
C51 C 0.2746(16) 0.8258(17) 0.435(2) 0.067(4) Uani 0.5 1 d D . P C 3
C52 C 0.2444(14) 0.8749(13) 0.4236(18) 0.067(4) Uani 0.5 1 d D . P C 3
H521 H 0.2135 0.8602 0.3763 0.08(4) Uiso 0.5 1 calc R U P C 3
H522 H 0.2850 0.9260 0.4178 0.08(4) Uiso 0.5 1 calc R U P C 3
H523 H 0.2143 0.8714 0.4692 0.08(4) Uiso 0.5 1 calc R U P C 3
N61 N 0.2892(11) 0.7443(12) 0.4680(15) 0.067(4) Uani 0.5 1 d D . P D 4
C61 C 0.282(2) 0.791(2) 0.450(4) 0.067(4) Uani 0.5 1 d D . P D 4
C62 C 0.2721(18) 0.8532(14) 0.429(2) 0.067(4) Uani 0.5 1 d D . P D 4
H621 H 0.2472 0.8630 0.4724 0.08(4) Uiso 0.5 1 calc R U P D 4
H622 H 0.2418 0.8414 0.3817 0.08(4) Uiso 0.5 1 calc R U P D 4
H623 H 0.3205 0.8972 0.4198 0.08(4) Uiso 0.5 1 calc R U P D 4


_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 O1 1.694(6) . yes
Mo1 O2 1.8883(18) . yes
Mo1 O11 2.054(6) . yes
Mo1 O21 2.063(5) . yes
Mo1 N1 2.182(6) . yes
Mo1 N2 2.155(6) . yes
O11 C11 1.337(9) . yes
C11 C16 1.412(11) . ?
C11 C12 1.421(12) . ?
C12 C13 1.396(10) . ?
C12 C31 1.535(11) . ?
C13 C14 1.394(12) . ?
C13 H13 0.95 . ?
C14 C15 1.382(12) . ?
C14 C35 1.539(10) . ?
C15 C16 1.406(10) . ?
C15 H15 0.95 . ?
C16 C17 1.427(12) . ?
C17 N1 1.303(10) . yes
C17 H17 0.95 . ?
N1 C101 1.490(11) . ?
C101 C102 1.513(11) . ?
C101 H101 0.99 . ?
C101 H102 0.99 . ?
C102 C103 1.514(9) . ?
C102 H103 0.99 . ?
C102 H104 0.99 . ?
C103 O103 1.417(9) . ?
C103 H105 0.99 . ?
C103 H106 0.99 . ?
O103 C104 1.421(9) . ?
C104 H107 0.98 . ?
C104 H108 0.98 . ?
C104 H109 0.98 . ?
O21 C21 1.311(8) . yes
C21 C26 1.419(10) . ?
C21 C22 1.437(10) . ?
C22 C23 1.378(11) . ?
C22 C41 1.542(11) . ?
C23 C24 1.409(12) . ?
C23 H23 0.95 . ?
C24 C25 1.374(11) . ?
C24 C45 1.538(11) . ?
C25 C26 1.402(10) . ?
C25 H25 0.95 . ?
C26 C27 1.447(10) . ?
C27 N2 1.294(10) . yes
C27 H27 0.95 . ?
N2 C201 1.493(10) . ?
C201 C212 1.50(3) . ?
C201 C202 1.54(4) . ?
C201 H201 0.99 . ?
C201 H202 0.99 . ?
C202 C203 1.514(9) . ?
C202 H203 0.99 . ?
C202 H204 0.99 . ?
C203 O203 1.418(9) . ?
C203 H205 0.99 . ?
C203 H206 0.99 . ?
O203 C204 1.424(9) . ?
C204 H207 0.98 . ?
C204 H208 0.98 . ?
C204 H209 0.98 . ?
C212 C213 1.514(9) . ?
C212 H213 0.99 . ?
C212 H214 0.99 . ?
C213 O213 1.418(9) . ?
C213 H215 0.99 . ?
C213 H216 0.99 . ?
O213 C214 1.423(9) . ?
C214 H217 0.98 . ?
C214 H218 0.98 . ?
C214 H219 0.98 . ?
C31 C32 1.534(13) . ?
C31 C33 1.537(11) . ?
C31 C34 1.537(12) . ?
C32 H321 0.98 . ?
C32 H322 0.98 . ?
C32 H323 0.98 . ?
C33 H331 0.98 . ?
C33 H332 0.98 . ?
C33 H333 0.98 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C35 C37 1.525(13) . ?
C35 C38 1.534(11) . ?
C35 C36 1.545(12) . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C41 C42 1.529(11) . ?
C41 C43 1.530(13) . ?
C41 C44 1.556(13) . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C45 C47 1.521(15) . ?
C45 C48 1.530(15) . ?
C45 C46 1.542(12) . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
N51 C51 1.10(4) . ?
C51 C52 1.46(3) . ?
C52 H521 0.98 . ?
C52 H522 0.98 . ?
C52 H523 0.98 . ?
N61 C61 1.10(4) . ?
C61 C62 1.46(3) . ?
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 O2 Mo1 157.2(5) . 4_675 yes
O1 Mo1 O2 100.5(3) . . ?
O1 Mo1 O11 164.2(2) . . yes
O2 Mo1 O11 87.3(3) . . ?
O1 Mo1 O21 93.1(3) . . ?
O2 Mo1 O21 166.3(3) . . yes
O11 Mo1 O21 79.9(2) . . ?
O1 Mo1 N2 97.7(3) . . ?
O2 Mo1 N2 91.83(19) . . ?
O11 Mo1 N2 95.6(2) . . ?
O21 Mo1 N2 84.5(2) . . ?
O1 Mo1 N1 86.0(3) . . ?
O2 Mo1 N1 91.66(19) . . ?
O11 Mo1 N1 80.1(2) . . ?
O21 Mo1 N1 91.0(2) . . ?
N1 Mo1 N2 174.3(3) . . yes
C11 O11 Mo1 131.0(5) . . yes
O11 C11 C16 119.1(8) . . ?
O11 C11 C12 121.4(7) . . ?
C16 C11 C12 119.5(7) . . ?
C13 C12 C11 116.7(7) . . ?
C13 C12 C31 122.5(8) . . ?
C11 C12 C31 120.9(7) . . ?
C14 C13 C12 125.3(9) . . ?
C14 C13 H13 117.4 . . ?
C12 C13 H13 117.4 . . ?
C15 C14 C13 116.7(7) . . ?
C15 C14 C35 121.2(8) . . ?
C13 C14 C35 121.8(8) . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 120.4(8) . . ?
C15 C16 C17 117.1(7) . . ?
C11 C16 C17 122.5(7) . . ?
N1 C17 C16 127.7(7) . . ?
N1 C17 H17 116.2 . . ?
C16 C17 H17 116.2 . . ?
C17 N1 C101 115.4(7) . . yes
C17 N1 Mo1 125.6(6) . . yes
C101 N1 Mo1 118.7(5) . . yes
N1 C101 C102 110.5(6) . . ?
N1 C101 H101 109.5 . . ?
C102 C101 H101 109.5 . . ?
N1 C101 H102 109.5 . . ?
C102 C101 H102 109.5 . . ?
H101 C101 H102 108.1 . . ?
C101 C102 C103 112.3(6) . . ?
C101 C102 H103 109.1 . . ?
C103 C102 H103 109.1 . . ?
C101 C102 H104 109.1 . . ?
C103 C102 H104 109.1 . . ?
H103 C102 H104 107.9 . . ?
O103 C103 C102 107.0(6) . . ?
O103 C103 H105 110.3 . . ?
C102 C103 H105 110.3 . . ?
O103 C103 H106 110.3 . . ?
C102 C103 H106 110.3 . . ?
H105 C103 H106 108.6 . . ?
C103 O103 C104 112.7(6) . . ?
O103 C104 H107 109.5 . . ?
O103 C104 H108 109.5 . . ?
H107 C104 H108 109.5 . . ?
O103 C104 H109 109.5 . . ?
H107 C104 H109 109.5 . . ?
H108 C104 H109 109.5 . . ?
C21 O21 Mo1 131.0(4) . . yes
O21 C21 C26 121.8(7) . . ?
O21 C21 C22 120.3(6) . . ?
C26 C21 C22 117.9(6) . . ?
C23 C22 C21 117.3(7) . . ?
C23 C22 C41 121.7(7) . . ?
C21 C22 C41 121.0(6) . . ?
C22 C23 C24 125.6(8) . . ?
C22 C23 H23 117.2 . . ?
C24 C23 H23 117.2 . . ?
C25 C24 C23 116.1(7) . . ?
C25 C24 C45 124.1(7) . . ?
C23 C24 C45 119.7(7) . . ?
C24 C25 C26 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 121.2(7) . . ?
C25 C26 C27 116.2(7) . . ?
C21 C26 C27 122.5(7) . . ?
N2 C27 C26 129.9(7) . . ?
N2 C27 H27 115.1 . . ?
C26 C27 H27 115.1 . . ?
C27 N2 C201 113.6(6) . . yes
C27 N2 Mo1 122.8(5) . . yes
C201 N2 Mo1 123.1(5) . . yes
N2 C201 C212 116.4(14) . . ?
N2 C201 C202 109.7(11) . . ?
N2 C201 H201 109.7 . . ?
C202 C201 H201 109.7 . . ?
N2 C201 H202 109.7 . . ?
C202 C201 H202 109.7 . . ?
H201 C201 H202 108.2 . . ?
C203 C202 C201 113(3) . . ?
C203 C202 H203 109.0 . . ?
C201 C202 H203 109.0 . . ?
C203 C202 H204 109.0 . . ?
C201 C202 H204 109.0 . . ?
H203 C202 H204 107.8 . . ?
O203 C203 C202 107.0(7) . . ?
O203 C203 H205 110.3 . . ?
C202 C203 H205 110.3 . . ?
O203 C203 H206 110.3 . . ?
C202 C203 H206 110.3 . . ?
H205 C203 H206 108.6 . . ?
C203 O203 C204 112.5(6) . . ?
O203 C204 H207 109.5 . . ?
O203 C204 H208 109.5 . . ?
H207 C204 H208 109.5 . . ?
O203 C204 H209 109.5 . . ?
H207 C204 H209 109.5 . . ?
H208 C204 H209 109.5 . . ?
C201 C212 C213 108.1(19) . . ?
C201 C212 H213 110.1 . . ?
C213 C212 H213 110.1 . . ?
C201 C212 H214 110.1 . . ?
C213 C212 H214 110.1 . . ?
H213 C212 H214 108.4 . . ?
O213 C213 C212 107.0(7) . . ?
O213 C213 H215 110.3 . . ?
C212 C213 H215 110.3 . . ?
O213 C213 H216 110.3 . . ?
C212 C213 H216 110.3 . . ?
H215 C213 H216 108.6 . . ?
C213 O213 C214 112.5(6) . . ?
O213 C214 H217 109.5 . . ?
O213 C214 H218 109.5 . . ?
H217 C214 H218 109.5 . . ?
O213 C214 H219 109.5 . . ?
H217 C214 H219 109.5 . . ?
H218 C214 H219 109.5 . . ?
C32 C31 C12 112.0(7) . . ?
C32 C31 C33 107.2(8) . . ?
C12 C31 C33 110.4(7) . . ?
C32 C31 C34 108.0(7) . . ?
C12 C31 C34 108.8(7) . . ?
C33 C31 C34 110.3(7) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C37 C35 C38 110.4(7) . . ?
C37 C35 C14 111.4(7) . . ?
C38 C35 C14 107.9(6) . . ?
C37 C35 C36 108.1(7) . . ?
C38 C35 C36 108.8(7) . . ?
C14 C35 C36 110.2(7) . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C35 C38 H381 109.5 . . ?
C35 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C35 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C42 C41 C43 108.5(8) . . ?
C42 C41 C22 111.8(7) . . ?
C43 C41 C22 110.4(7) . . ?
C42 C41 C44 107.2(7) . . ?
C43 C41 C44 110.6(7) . . ?
C22 C41 C44 108.3(7) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C47 C45 C48 110.5(9) . . ?
C47 C45 C24 110.2(9) . . ?
C48 C45 C24 109.5(8) . . ?
C47 C45 C46 107.9(9) . . ?
C48 C45 C46 107.7(9) . . ?
C24 C45 C46 111.0(7) . . ?
C45 C46 H461 109.5 . . ?
C45 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C45 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C45 C47 H471 109.5 . . ?
C45 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C45 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C45 C48 H481 109.5 . . ?
C45 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C45 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
N51 C51 C52 177(4) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
N61 C61 C62 177(6) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?

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
Mo1 O2 Mo1 O1 -15.84(18) 4_675 . . . ?
Mo1 O2 Mo1 O11 150.39(15) 4_675 . . . ?
Mo1 O2 Mo1 O21 171.7(6) 4_675 . . . ?
Mo1 O2 Mo1 N2 -114.0(2) 4_675 . . . ?
Mo1 O2 Mo1 N1 70.4(2) 4_675 . . . ?
Mo1 O11 C11 C16 38.7(9) . . . . ?
Mo1 O11 C11 C12 -144.1(6) . . . . ?
O11 C11 C12 C13 -177.2(7) . . . . ?
C16 C11 C12 C13 0.0(10) . . . . ?
O11 C11 C12 C31 1.8(11) . . . . ?
C16 C11 C12 C31 179.0(7) . . . . ?
C11 C12 C13 C14 1.7(11) . . . . ?
C31 C12 C13 C14 -177.3(7) . . . . ?
C12 C13 C14 C15 -2.4(12) . . . . ?
C12 C13 C14 C35 -176.5(7) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C35 C14 C15 C16 175.4(7) . . . . ?
C14 C15 C16 C11 0.3(11) . . . . ?
C14 C15 C16 C17 178.1(7) . . . . ?
O11 C11 C16 C15 176.3(7) . . . . ?
C12 C11 C16 C15 -1.0(11) . . . . ?
O11 C11 C16 C17 -1.3(11) . . . . ?
C12 C11 C16 C17 -178.6(7) . . . . ?
C15 C16 C17 N1 168.8(8) . . . . ?
C11 C16 C17 N1 -13.5(13) . . . . ?
C16 C17 N1 C101 -179.3(7) . . . . yes
C16 C17 N1 Mo1 -5.8(12) . . . . yes
C17 N1 C101 C102 83.6(8) . . . . ?
Mo1 N1 C101 C102 -90.3(6) . . . . ?
N1 C101 C102 C103 175.1(6) . . . . ?
C101 C102 C103 O103 -179.7(6) . . . . ?
C102 C103 O103 C104 178.1(7) . . . . ?
Mo1 O21 C21 C26 -22.8(14) . . . . ?
Mo1 O21 C21 C22 159.8(7) . . . . ?
O21 C21 C22 C23 -179.8(9) . . . . ?
C26 C21 C22 C23 2.7(13) . . . . ?
O21 C21 C22 C41 0.4(14) . . . . ?
C26 C21 C22 C41 -177.1(9) . . . . ?
C21 C22 C23 C24 -1.8(15) . . . . ?
C41 C22 C23 C24 178.0(9) . . . . ?
C22 C23 C24 C25 -0.1(15) . . . . ?
C22 C23 C24 C45 -178.9(9) . . . . ?
C23 C24 C25 C26 1.1(15) . . . . ?
C45 C24 C25 C26 179.8(9) . . . . ?
C24 C25 C26 C21 -0.1(16) . . . . ?
C24 C25 C26 C27 -176.9(9) . . . . ?
O21 C21 C26 C25 -179.3(9) . . . . ?
C22 C21 C26 C25 -1.8(15) . . . . ?
O21 C21 C26 C27 -2.8(15) . . . . ?
C22 C21 C26 C27 174.7(9) . . . . ?
C25 C26 C27 N2 -175.6(10) . . . . ?
C21 C26 C27 N2 7.8(16) . . . . ?
C26 C27 N2 C201 -176.6(9) . . . . yes
C26 C27 N2 Mo1 10.9(13) . . . . yes
C27 N2 C201 C212 75(2) . . . . ?
Mo1 N2 C201 C212 -112.3(19) . . . . ?
C27 N2 C201 C202 81.5(17) . . . . ?
Mo1 N2 C201 C202 -106.0(16) . . . . ?
N2 C201 C202 C203 -178.4(14) . . . . ?
C201 C202 C203 O203 68(3) . . . . ?
C202 C203 O203 C204 -173(2) . . . . ?
N2 C201 C212 C213 -167.3(18) . . . . ?
C201 C212 C213 O213 -177(2) . . . . ?
C212 C213 O213 C214 176(2) . . . . ?
C13 C12 C31 C32 -2.2(11) . . . . ?
C11 C12 C31 C32 178.8(7) . . . . ?
C13 C12 C31 C33 117.2(8) . . . . ?
C11 C12 C31 C33 -61.8(10) . . . . ?
C13 C12 C31 C34 -121.6(8) . . . . ?
C11 C12 C31 C34 59.4(9) . . . . ?
C15 C14 C35 C37 151.1(7) . . . . ?
C13 C14 C35 C37 -35.0(10) . . . . ?
C15 C14 C35 C38 -87.6(9) . . . . ?
C13 C14 C35 C38 86.3(10) . . . . ?
C15 C14 C35 C36 31.1(10) . . . . ?
C13 C14 C35 C36 -155.1(8) . . . . ?
C23 C22 C41 C42 2.0(13) . . . . ?
C21 C22 C41 C42 -178.2(9) . . . . ?
C23 C22 C41 C43 122.9(9) . . . . ?
C21 C22 C41 C43 -57.4(11) . . . . ?
C23 C22 C41 C44 -115.8(9) . . . . ?
C21 C22 C41 C44 63.9(10) . . . . ?
C25 C24 C45 C47 122.3(11) . . . . ?
C23 C24 C45 C47 -59.0(12) . . . . ?
C25 C24 C45 C48 -116.0(11) . . . . ?
C23 C24 C45 C48 62.7(13) . . . . ?
C25 C24 C45 C46 2.9(16) . . . . ?
C23 C24 C45 C46 -178.4(10) . . . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6

