# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Christian Reber'
_publ_contact_author_email       REBER@CHIMIE.UMONTREAL.CA

_publ_section_title              
;
Pressure-dependent luminescence spectroscopy of molybdenum(IV) oxo complexes
;
loop_
_publ_author_name
'Christian Reber'
'Etienne Lanthier'

# Attachment 'mopy.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 764168'
#TrackingRef 'mopy.cif'

_audit_creation_method           'SHELXL-97 and manual editing'
_chemical_name_systematic        
;
trans-fluorido-oxo-tetrakispyridinemolybdenum(IV)
tetraphenylborate methanol solvate
;
_chemical_name_common            
;
trans-fluorido-oxo-tetrakispyridinemolybdenum(IV)
tetraphenylborate methanol solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'C20 H20 N4 O F Mo , C24 H20 B , C0.64 H2.56 O0.64'
_chemical_formula_sum            'C44.64 H42.56 B F Mo N4 O1.64'
_chemical_formula_weight         787.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p_21/c

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

_cell_length_a                   13.4721(17)
_cell_length_b                   10.8240(9)
_cell_length_c                   26.9439(18)
_cell_angle_alpha                90.000
_cell_angle_beta                 102.952(8)
_cell_angle_gamma                90.000
_cell_volume                     3829.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    29957
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.971

_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\q and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80472
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.46
_reflns_number_total             8759
_reflns_number_gt                7830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.7502P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8759
_refine_ls_number_parameters     516
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.305
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1A Mo 0.7847(2) 0.1526(2) 0.48251(5) 0.0199(4) Uani 0.473(7) 1 d PD A 1
O2 O 0.8837(14) 0.0050(17) 0.4616(9) 0.021(2) Uani 0.473(7) 1 d PD A 1
F3 F 0.7428(6) 0.2747(10) 0.4925(5) 0.0215(16) Uani 0.473(7) 1 d PD A 1
Mo1 Mo 0.8167(2) 0.12350(18) 0.47665(5) 0.0190(4) Uani 0.527(7) 1 d PD A 2
O2A O 0.7119(7) 0.2690(13) 0.4936(6) 0.0257(19) Uani 0.527(7) 1 d PD A 2
F3A F 0.8641(10) 0.0027(12) 0.4684(6) 0.0195(17) Uani 0.527(7) 1 d PD A 2
N4 N 0.72565(19) 0.1451(2) 0.39901(9) 0.0243(5) Uani 1 1 d . . .
N5 N 0.8834(2) 0.1276(3) 0.55852(10) 0.0325(6) Uani 1 1 d . . .
N6 N 0.9161(2) 0.2642(2) 0.46351(9) 0.0308(6) Uani 1 1 d . . .
N7 N 0.6871(2) 0.0162(3) 0.49942(9) 0.0271(6) Uani 1 1 d . . .
C8 C 0.6821(2) 0.2155(3) 0.66683(11) 0.0255(6) Uani 1 1 d . . .
H8 H 0.7178 0.2791 0.6538 0.031 Uiso 1 1 calc R . .
C9 C 0.5813(2) 0.0290(3) 0.70479(11) 0.0234(6) Uani 1 1 d . . .
H9 H 0.5451 -0.0345 0.7175 0.028 Uiso 1 1 calc R . .
C10 C 0.9673(2) 0.2259(3) 0.63593(11) 0.0265(7) Uani 1 1 d . . .
H10 H 0.9885 0.3000 0.6541 0.032 Uiso 1 1 calc R A .
C11 C 1.0460(2) -0.1339(3) 0.75395(11) 0.0247(6) Uani 1 1 d . . .
H11 H 1.0891 -0.1887 0.7410 0.030 Uiso 1 1 calc R . .
C12 C 0.5262(2) 0.1233(3) 0.67632(11) 0.0266(7) Uani 1 1 d . . .
H12 H 0.4539 0.1231 0.6699 0.032 Uiso 1 1 calc R . .
C13 C 0.9184(2) 0.0230(3) 0.79088(11) 0.0220(6) Uani 1 1 d . . .
H13 H 0.8759 0.0781 0.8042 0.026 Uiso 1 1 calc R . .
C14 C 0.8727(2) -0.0747(3) 0.75919(10) 0.0178(5) Uani 1 1 d . . .
C15 C 0.5765(2) 0.2180(3) 0.65726(11) 0.0257(6) Uani 1 1 d . . .
H15 H 0.5393 0.2833 0.6380 0.031 Uiso 1 1 calc R . .
C16 C 0.7133(2) -0.2187(3) 0.71210(12) 0.0220(6) Uani 1 1 d . . .
C17 C 1.0229(2) 0.0419(3) 0.80341(11) 0.0248(6) Uani 1 1 d . . .
H17 H 1.0504 0.1088 0.8250 0.030 Uiso 1 1 calc R . .
C18 C 0.9404(2) -0.1526(3) 0.74194(10) 0.0200(6) Uani 1 1 d . . .
H18 H 0.9137 -0.2211 0.7212 0.024 Uiso 1 1 calc R . .
C19 C 0.6879(2) 0.0231(3) 0.71571(10) 0.0180(5) Uani 1 1 d . . .
C20 C 0.7360(2) 0.1194(3) 0.69557(11) 0.0212(6) Uani 1 1 d . . .
H20 H 0.8083 0.1195 0.7017 0.025 Uiso 1 1 calc R . .
C21 C 0.9574(2) 0.0070(3) 0.63172(11) 0.0257(6) Uani 1 1 d . . .
H21 H 0.9718 -0.0721 0.6469 0.031 Uiso 1 1 calc R A .
C22 C 0.7732(2) -0.2042(3) 0.83700(12) 0.0275(7) Uani 1 1 d . . .
H22 H 0.8140 -0.2620 0.8240 0.033 Uiso 1 1 calc R . .
C23 C 0.6624(2) -0.0313(3) 0.82570(11) 0.0249(6) Uani 1 1 d . . .
H23 H 0.6259 0.0324 0.8051 0.030 Uiso 1 1 calc R . .
C24 C 0.6569(3) 0.0315(4) 0.54372(12) 0.0382(9) Uani 1 1 d . A .
H24 H 0.6807 0.1016 0.5641 0.046 Uiso 1 1 calc R . .
C25 C 0.6989(3) -0.3250(3) 0.63036(14) 0.0353(8) Uani 1 1 d . . .
H25 H 0.7128 -0.3255 0.5973 0.042 Uiso 1 1 calc R . .
C26 C 0.7239(2) -0.1099(3) 0.80447(11) 0.0217(6) Uani 1 1 d . . .
C27 C 0.9889(2) 0.1125(3) 0.65943(11) 0.0252(6) Uani 1 1 d . A .
H27 H 1.0248 0.1074 0.6940 0.030 Uiso 1 1 calc R . .
C28 C 0.6524(3) -0.0424(3) 0.87583(12) 0.0311(7) Uani 1 1 d . . .
H28 H 0.6097 0.0131 0.8887 0.037 Uiso 1 1 calc R . .
B29 B 0.7486(2) -0.0948(3) 0.74781(12) 0.0198(6) Uani 1 1 d . . .
C30 C 0.9049(3) 0.0178(3) 0.58179(11) 0.0296(7) Uani 1 1 d . A .
H30 H 0.8829 -0.0553 0.5630 0.036 Uiso 1 1 calc R . .
C31 C 0.9147(3) 0.2299(3) 0.58606(12) 0.0305(7) Uani 1 1 d . A .
H31 H 0.8998 0.3083 0.5703 0.037 Uiso 1 1 calc R . .
C32 C 0.7047(3) -0.1343(3) 0.90712(12) 0.0331(8) Uani 1 1 d . . .
H32 H 0.6993 -0.1410 0.9416 0.040 Uiso 1 1 calc R . .
C33 C 0.8895(3) 0.3703(3) 0.43727(12) 0.0327(7) Uani 1 1 d . A .
H33 H 0.8193 0.3902 0.4264 0.039 Uiso 1 1 calc R . .
C34 C 0.6512(2) -0.0821(3) 0.47051(12) 0.0263(6) Uani 1 1 d . A .
H34 H 0.6709 -0.0934 0.4391 0.032 Uiso 1 1 calc R . .
C35 C 1.0876(2) -0.0361(3) 0.78464(11) 0.0254(7) Uani 1 1 d . . .
H35 H 1.1591 -0.0226 0.7927 0.030 Uiso 1 1 calc R . .
C36 C 0.5927(3) 0.2201(3) 0.33228(15) 0.0406(9) Uani 1 1 d . . .
H36 H 0.5296 0.2624 0.3225 0.049 Uiso 1 1 calc R A .
C37 C 1.0154(3) 0.2396(3) 0.47955(12) 0.0369(8) Uani 1 1 d . A .
H37 H 1.0350 0.1672 0.4992 0.044 Uiso 1 1 calc R . .
C38 C 0.7649(2) -0.2162(3) 0.88726(13) 0.0332(8) Uani 1 1 d . . .
H38 H 0.8004 -0.2803 0.9080 0.040 Uiso 1 1 calc R . .
C39 C 0.6619(2) -0.3205(3) 0.72702(13) 0.0291(7) Uani 1 1 d . . .
H39 H 0.6481 -0.3213 0.7601 0.035 Uiso 1 1 calc R . .
C40 C 0.7290(2) -0.2246(3) 0.66270(12) 0.0275(7) Uani 1 1 d . . .
H40 H 0.7618 -0.1571 0.6505 0.033 Uiso 1 1 calc R . .
C41 C 0.6488(3) -0.4236(3) 0.64630(15) 0.0381(9) Uani 1 1 d . . .
H41 H 0.6276 -0.4919 0.6244 0.046 Uiso 1 1 calc R . .
C42 C 0.6396(3) 0.1756(4) 0.29628(13) 0.0446(10) Uani 1 1 d . A .
H42 H 0.6113 0.1886 0.2611 0.053 Uiso 1 1 calc R . .
C43 C 0.9606(3) 0.4505(3) 0.42578(13) 0.0365(8) Uani 1 1 d . . .
H43 H 0.9395 0.5245 0.4075 0.044 Uiso 1 1 calc R A .
C44 C 0.5583(3) -0.1515(4) 0.53081(15) 0.0434(9) Uani 1 1 d . A .
H44 H 0.5151 -0.2099 0.5418 0.052 Uiso 1 1 calc R . .
C45 C 0.7698(3) 0.0979(4) 0.36328(14) 0.0398(9) Uani 1 1 d . A .
H45 H 0.8318 0.0536 0.3738 0.048 Uiso 1 1 calc R . .
C46 C 0.6303(2) -0.4213(3) 0.69420(16) 0.0373(9) Uani 1 1 d . . .
H46 H 0.5957 -0.4885 0.7055 0.045 Uiso 1 1 calc R . .
C47 C 1.0904(3) 0.3147(3) 0.46879(14) 0.0399(8) Uani 1 1 d . . .
H47 H 1.1602 0.2931 0.4802 0.048 Uiso 1 1 calc R A .
C48 C 0.6372(2) 0.2036(3) 0.38300(13) 0.0287(7) Uani 1 1 d . A .
H48 H 0.6035 0.2353 0.4077 0.034 Uiso 1 1 calc R . .
C49 C 0.7292(3) 0.1111(4) 0.31210(14) 0.0493(11) Uani 1 1 d . . .
H49 H 0.7625 0.0762 0.2879 0.059 Uiso 1 1 calc R A .
C50 C 0.5868(2) -0.1672(3) 0.48479(14) 0.0344(7) Uani 1 1 d . . .
H50 H 0.5623 -0.2357 0.4635 0.041 Uiso 1 1 calc R A .
C51 C 1.0629(3) 0.4221(3) 0.44119(14) 0.0393(8) Uani 1 1 d . A .
H51 H 1.1132 0.4751 0.4330 0.047 Uiso 1 1 calc R . .
C52 C 0.5934(3) -0.0502(4) 0.56032(14) 0.0451(10) Uani 1 1 d . . .
H52 H 0.5740 -0.0369 0.5917 0.054 Uiso 1 1 calc R A .
O53 O 0.6590(13) 0.0040(7) 0.0177(4) 0.204(8) Uani 0.638(12) 1 d P . .
H53 H 0.7044 0.0587 0.0226 0.306 Uiso 0.64 1 calc P . .
C54 C 0.5638(13) 0.059(3) 0.0175(9) 0.30(2) Uani 0.638(12) 1 d P . .
H54A H 0.5139 -0.0060 0.0194 0.456 Uiso 0.64 1 calc P . .
H54B H 0.5408 0.1063 -0.0139 0.456 Uiso 0.64 1 calc P . .
H54C H 0.5705 0.1139 0.0469 0.456 Uiso 0.64 1 calc P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1A 0.0232(7) 0.0199(5) 0.0154(3) 0.0007(3) 0.0020(3) 0.0040(5)
O2 0.009(6) 0.032(4) 0.025(6) 0.012(3) 0.008(3) 0.001(3)
F3 0.021(4) 0.020(3) 0.026(3) 0.0029(19) 0.011(4) 0.005(3)
Mo1 0.0229(6) 0.0178(4) 0.0146(3) 0.0017(3) 0.0003(3) 0.0037(4)
O2A 0.021(5) 0.034(3) 0.026(3) 0.002(2) 0.013(4) -0.002(4)
F3A 0.012(5) 0.026(2) 0.021(4) 0.003(2) 0.005(3) -0.002(3)
N4 0.0244(13) 0.0277(14) 0.0186(11) 0.0035(10) 0.0002(10) 0.0030(11)
N5 0.0484(17) 0.0228(14) 0.0201(12) 0.0038(11) -0.0056(11) -0.0090(12)
N6 0.0448(17) 0.0233(14) 0.0189(12) 0.0049(10) -0.0044(11) -0.0049(12)
N7 0.0311(14) 0.0282(14) 0.0191(12) 0.0001(10) -0.0001(10) 0.0079(11)
C8 0.0318(16) 0.0218(15) 0.0235(14) 0.0041(12) 0.0074(12) 0.0004(12)
C9 0.0189(14) 0.0278(16) 0.0231(14) 0.0001(12) 0.0037(11) -0.0002(12)
C10 0.0294(16) 0.0275(16) 0.0224(14) -0.0071(12) 0.0053(12) -0.0074(13)
C11 0.0208(14) 0.0300(16) 0.0242(14) 0.0079(12) 0.0069(11) 0.0042(12)
C12 0.0195(14) 0.0340(17) 0.0238(14) -0.0041(13) -0.0003(11) 0.0088(13)
C13 0.0209(14) 0.0212(14) 0.0238(14) 0.0034(11) 0.0048(11) -0.0002(11)
C14 0.0169(13) 0.0184(13) 0.0179(12) 0.0071(10) 0.0035(10) 0.0008(10)
C15 0.0305(16) 0.0236(15) 0.0197(14) 0.0001(12) -0.0012(12) 0.0116(13)
C16 0.0122(13) 0.0176(14) 0.0330(16) 0.0053(12) -0.0015(11) 0.0012(10)
C17 0.0252(15) 0.0255(16) 0.0212(14) 0.0058(12) 0.0000(11) -0.0077(12)
C18 0.0200(14) 0.0195(14) 0.0194(13) 0.0040(11) 0.0022(11) 0.0000(11)
C19 0.0180(13) 0.0176(13) 0.0184(13) -0.0008(10) 0.0041(10) 0.0021(10)
C20 0.0200(14) 0.0201(14) 0.0238(14) 0.0008(11) 0.0051(11) 0.0005(11)
C21 0.0305(16) 0.0267(16) 0.0202(14) 0.0061(12) 0.0064(12) 0.0013(13)
C22 0.0177(14) 0.0330(17) 0.0324(16) 0.0113(14) 0.0071(12) 0.0009(12)
C23 0.0249(15) 0.0233(15) 0.0257(15) 0.0040(12) 0.0043(12) -0.0028(12)
C24 0.046(2) 0.045(2) 0.0194(15) -0.0023(14) -0.0013(14) 0.0178(17)
C25 0.0349(18) 0.0276(17) 0.0364(18) -0.0038(14) -0.0069(14) 0.0054(14)
C26 0.0159(13) 0.0222(15) 0.0263(14) 0.0055(12) 0.0034(11) -0.0037(11)
C27 0.0247(15) 0.0349(17) 0.0156(13) 0.0005(12) 0.0034(11) -0.0024(13)
C28 0.0327(17) 0.0335(18) 0.0294(16) -0.0014(14) 0.0116(13) -0.0036(14)
B29 0.0163(14) 0.0178(15) 0.0244(15) 0.0039(12) 0.0028(12) 0.0009(12)
C30 0.0441(19) 0.0228(16) 0.0196(14) 0.0002(12) 0.0023(13) -0.0058(14)
C31 0.0398(19) 0.0196(15) 0.0286(16) 0.0008(12) 0.0004(14) -0.0050(13)
C32 0.0339(18) 0.0398(19) 0.0250(15) 0.0074(14) 0.0053(13) -0.0099(15)
C33 0.044(2) 0.0254(17) 0.0254(15) 0.0053(13) 0.0010(14) 0.0035(14)
C34 0.0255(15) 0.0292(16) 0.0245(14) -0.0019(12) 0.0062(12) 0.0035(13)
C35 0.0147(13) 0.0365(18) 0.0237(14) 0.0131(13) 0.0016(11) -0.0040(12)
C36 0.0295(18) 0.0281(18) 0.052(2) 0.0066(16) -0.0171(16) 0.0013(14)
C37 0.055(2) 0.0253(17) 0.0232(15) 0.0030(13) -0.0070(15) 0.0014(16)
C38 0.0255(16) 0.0385(19) 0.0337(17) 0.0170(15) 0.0029(13) -0.0031(14)
C39 0.0188(14) 0.0231(16) 0.0422(18) 0.0097(14) 0.0002(13) -0.0022(12)
C40 0.0277(16) 0.0189(15) 0.0319(16) 0.0022(12) -0.0019(13) -0.0023(12)
C41 0.0316(18) 0.0196(16) 0.052(2) -0.0053(15) -0.0144(16) 0.0017(13)
C42 0.059(2) 0.045(2) 0.0214(16) 0.0110(15) -0.0099(16) -0.0285(19)
C43 0.055(2) 0.0235(17) 0.0321(17) 0.0068(14) 0.0130(16) 0.0035(16)
C44 0.0341(19) 0.054(2) 0.048(2) 0.0139(19) 0.0233(17) 0.0137(18)
C45 0.0209(16) 0.059(2) 0.0386(19) -0.0138(17) 0.0037(14) 0.0073(16)
C46 0.0189(15) 0.0179(15) 0.068(3) 0.0079(16) -0.0045(15) -0.0036(12)
C47 0.044(2) 0.0346(19) 0.0363(19) -0.0053(15) -0.0014(16) 0.0033(16)
C48 0.0221(15) 0.0312(17) 0.0341(17) -0.0021(14) 0.0090(13) 0.0001(13)
C49 0.044(2) 0.077(3) 0.0321(18) -0.021(2) 0.0205(17) -0.029(2)
C50 0.0273(17) 0.0365(19) 0.0415(19) -0.0009(15) 0.0124(14) 0.0018(14)
C51 0.051(2) 0.0272(18) 0.042(2) 0.0000(15) 0.0138(17) -0.0020(16)
C52 0.041(2) 0.069(3) 0.0293(17) 0.0097(18) 0.0164(16) 0.033(2)
O53 0.46(2) 0.052(5) 0.138(8) 0.019(5) 0.147(12) 0.015(8)
C54 0.204(19) 0.49(5) 0.29(3) 0.26(3) 0.21(2) 0.23(3)

_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
Mo1A F3 1.485(11) . ?
Mo1A N7 2.094(3) . ?
Mo1A N5 2.194(3) . ?
Mo1A N4 2.213(3) . ?
Mo1A O2 2.233(15) . ?
Mo1A N6 2.293(3) . ?
Mo1 F3A 1.492(13) . ?
Mo1 N6 2.109(3) . ?
Mo1 N4 2.187(2) . ?
Mo1 N5 2.188(3) . ?
Mo1 O2A 2.229(13) . ?
Mo1 N7 2.293(3) . ?
N4 C48 1.333(4) . ?
N4 C45 1.341(4) . ?
N5 C30 1.345(4) . ?
N5 C31 1.347(4) . ?
N6 C37 1.338(5) . ?
N6 C33 1.354(4) . ?
N7 C34 1.343(4) . ?
N7 C24 1.354(4) . ?
C8 C15 1.388(4) . ?
C8 C20 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.388(4) . ?
C9 C19 1.401(4) . ?
C9 H9 0.9500 . ?
C10 C31 1.372(4) . ?
C10 C27 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C35 1.382(4) . ?
C11 C18 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C17 1.388(4) . ?
C13 C14 1.411(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.396(4) . ?
C14 B29 1.645(4) . ?
C15 H15 0.9500 . ?
C16 C40 1.395(4) . ?
C16 C39 1.408(4) . ?
C16 B29 1.657(4) . ?
C17 C35 1.388(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 B29 1.652(4) . ?
C20 H20 0.9500 . ?
C21 C27 1.378(4) . ?
C21 C30 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C38 1.390(4) . ?
C22 C26 1.411(4) . ?
C22 H22 0.9500 . ?
C23 C28 1.392(4) . ?
C23 C26 1.396(4) . ?
C23 H23 0.9500 . ?
C24 C52 1.373(6) . ?
C24 H24 0.9500 . ?
C25 C41 1.382(5) . ?
C25 C40 1.394(4) . ?
C25 H25 0.9500 . ?
C26 B29 1.642(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.389(5) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C38 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C43 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C50 1.378(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C42 1.359(6) . ?
C36 C48 1.375(5) . ?
C36 H36 0.9500 . ?
C37 C47 1.378(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C46 1.409(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.368(6) . ?
C41 H41 0.9500 . ?
C42 C49 1.376(6) . ?
C42 H42 0.9500 . ?
C43 C51 1.382(5) . ?
C43 H43 0.9500 . ?
C44 C52 1.375(6) . ?
C44 C50 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C49 1.372(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C51 1.385(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O53 C54 1.412(18) . ?
O53 H53 0.8403 . ?
C54 H54A 0.9804 . ?
C54 H54B 0.9798 . ?
C54 H54C 0.9796 . ?

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
F3 Mo1A N7 107.8(4) . . ?
F3 Mo1A N5 96.7(5) . . ?
N7 Mo1A N5 89.38(10) . . ?
F3 Mo1A N4 98.7(5) . . ?
N7 Mo1A N4 95.46(10) . . ?
N5 Mo1A N4 161.6(2) . . ?
F3 Mo1A O2 162.7(6) . . ?
N7 Mo1A O2 89.5(4) . . ?
N5 Mo1A O2 82.9(7) . . ?
N4 Mo1A O2 79.4(6) . . ?
F3 Mo1A N6 85.1(3) . . ?
N7 Mo1A N6 166.8(2) . . ?
N5 Mo1A N6 86.37(12) . . ?
N4 Mo1A N6 84.95(11) . . ?
O2 Mo1A N6 77.7(5) . . ?
F3A Mo1 N6 107.4(5) . . ?
F3A Mo1 N4 96.8(7) . . ?
N6 Mo1 N4 90.19(10) . . ?
F3A Mo1 N5 94.3(7) . . ?
N6 Mo1 N5 91.24(10) . . ?
N4 Mo1 N5 167.8(2) . . ?
F3A Mo1 O2A 163.8(6) . . ?
N6 Mo1 O2A 88.8(3) . . ?
N4 Mo1 O2A 82.8(4) . . ?
N5 Mo1 O2A 85.1(4) . . ?
F3A Mo1 N7 88.4(4) . . ?
N6 Mo1 N7 163.9(2) . . ?
N4 Mo1 N7 90.72(11) . . ?
N5 Mo1 N7 84.61(11) . . ?
O2A Mo1 N7 75.4(3) . . ?
C48 N4 C45 117.2(3) . . ?
C48 N4 Mo1 129.0(2) . . ?
C45 N4 Mo1 113.7(2) . . ?
C48 N4 Mo1A 113.8(2) . . ?
C45 N4 Mo1A 128.9(2) . . ?
C30 N5 C31 117.5(3) . . ?
C30 N5 Mo1 116.7(2) . . ?
C31 N5 Mo1 125.4(2) . . ?
C30 N5 Mo1A 124.5(2) . . ?
C31 N5 Mo1A 117.5(2) . . ?
C37 N6 C33 117.7(3) . . ?
C37 N6 Mo1 115.4(2) . . ?
C33 N6 Mo1 126.7(3) . . ?
C37 N6 Mo1A 126.1(2) . . ?
C33 N6 Mo1A 115.9(2) . . ?
C34 N7 C24 117.9(3) . . ?
C34 N7 Mo1A 126.5(2) . . ?
C24 N7 Mo1A 115.6(3) . . ?
C34 N7 Mo1 116.3(2) . . ?
C24 N7 Mo1 124.8(3) . . ?
C15 C8 C20 120.1(3) . . ?
C15 C8 H8 120.0 . . ?
C20 C8 H8 120.0 . . ?
C12 C9 C19 123.1(3) . . ?
C12 C9 H9 118.5 . . ?
C19 C9 H9 118.5 . . ?
C31 C10 C27 119.1(3) . . ?
C31 C10 H10 120.4 . . ?
C27 C10 H10 120.4 . . ?
C35 C11 C18 120.2(3) . . ?
C35 C11 H11 119.9 . . ?
C18 C11 H11 119.9 . . ?
C9 C12 C15 120.1(3) . . ?
C9 C12 H12 119.9 . . ?
C15 C12 H12 119.9 . . ?
C17 C13 C14 122.6(3) . . ?
C17 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C18 C14 C13 115.2(3) . . ?
C18 C14 B29 124.8(3) . . ?
C13 C14 B29 119.9(3) . . ?
C8 C15 C12 118.8(3) . . ?
C8 C15 H15 120.6 . . ?
C12 C15 H15 120.6 . . ?
C40 C16 C39 115.2(3) . . ?
C40 C16 B29 120.4(3) . . ?
C39 C16 B29 124.3(3) . . ?
C13 C17 C35 120.5(3) . . ?
C13 C17 H17 119.8 . . ?
C35 C17 H17 119.8 . . ?
C14 C18 C11 122.8(3) . . ?
C14 C18 H18 118.6 . . ?
C11 C18 H18 118.6 . . ?
C20 C19 C9 115.3(3) . . ?
C20 C19 B29 124.1(2) . . ?
C9 C19 B29 120.6(3) . . ?
C8 C20 C19 122.7(3) . . ?
C8 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C27 C21 C30 119.2(3) . . ?
C27 C21 H21 120.4 . . ?
C30 C21 H21 120.4 . . ?
C38 C22 C26 122.9(3) . . ?
C38 C22 H22 118.5 . . ?
C26 C22 H22 118.5 . . ?
C28 C23 C26 122.7(3) . . ?
C28 C23 H23 118.7 . . ?
C26 C23 H23 118.7 . . ?
N7 C24 C52 122.7(4) . . ?
N7 C24 H24 118.7 . . ?
C52 C24 H24 118.7 . . ?
C41 C25 C40 120.1(3) . . ?
C41 C25 H25 120.0 . . ?
C40 C25 H25 120.0 . . ?
C23 C26 C22 115.3(3) . . ?
C23 C26 B29 125.6(3) . . ?
C22 C26 B29 118.9(3) . . ?
C21 C27 C10 118.7(3) . . ?
C21 C27 H27 120.7 . . ?
C10 C27 H27 120.7 . . ?
C32 C28 C23 120.3(3) . . ?
C32 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 B29 C14 104.5(2) . . ?
C26 B29 C19 112.6(2) . . ?
C14 B29 C19 111.0(2) . . ?
C26 B29 C16 111.5(2) . . ?
C14 B29 C16 111.3(2) . . ?
C19 B29 C16 106.1(2) . . ?
N5 C30 C21 122.7(3) . . ?
N5 C30 H30 118.7 . . ?
C21 C30 H30 118.7 . . ?
N5 C31 C10 122.8(3) . . ?
N5 C31 H31 118.6 . . ?
C10 C31 H31 118.6 . . ?
C38 C32 C28 119.0(3) . . ?
C38 C32 H32 120.5 . . ?
C28 C32 H32 120.5 . . ?
N6 C33 C43 122.4(3) . . ?
N6 C33 H33 118.8 . . ?
C43 C33 H33 118.8 . . ?
N7 C34 C50 122.3(3) . . ?
N7 C34 H34 118.8 . . ?
C50 C34 H34 118.8 . . ?
C11 C35 C17 118.7(3) . . ?
C11 C35 H35 120.6 . . ?
C17 C35 H35 120.6 . . ?
C42 C36 C48 119.6(3) . . ?
C42 C36 H36 120.2 . . ?
C48 C36 H36 120.2 . . ?
N6 C37 C47 122.9(3) . . ?
N6 C37 H37 118.6 . . ?
C47 C37 H37 118.6 . . ?
C32 C38 C22 119.9(3) . . ?
C32 C38 H38 120.1 . . ?
C22 C38 H38 120.1 . . ?
C16 C39 C46 121.7(3) . . ?
C16 C39 H39 119.1 . . ?
C46 C39 H39 119.1 . . ?
C25 C40 C16 123.2(3) . . ?
C25 C40 H40 118.4 . . ?
C16 C40 H40 118.4 . . ?
C46 C41 C25 118.9(3) . . ?
C46 C41 H41 120.5 . . ?
C25 C41 H41 120.5 . . ?
C36 C42 C49 118.3(3) . . ?
C36 C42 H42 120.8 . . ?
C49 C42 H42 120.8 . . ?
C33 C43 C51 119.2(3) . . ?
C33 C43 H43 120.4 . . ?
C51 C43 H43 120.4 . . ?
C52 C44 C50 119.1(4) . . ?
C52 C44 H44 120.4 . . ?
C50 C44 H44 120.4 . . ?
N4 C45 C49 122.7(3) . . ?
N4 C45 H45 118.6 . . ?
C49 C45 H45 118.6 . . ?
C41 C46 C39 120.9(3) . . ?
C41 C46 H46 119.6 . . ?
C39 C46 H46 119.6 . . ?
C37 C47 C51 119.2(4) . . ?
C37 C47 H47 120.4 . . ?
C51 C47 H47 120.4 . . ?
N4 C48 C36 122.9(3) . . ?
N4 C48 H48 118.6 . . ?
C36 C48 H48 118.6 . . ?
C45 C49 C42 119.3(4) . . ?
C45 C49 H49 120.4 . . ?
C42 C49 H49 120.4 . . ?
C34 C50 C44 119.0(4) . . ?
C34 C50 H50 120.5 . . ?
C44 C50 H50 120.5 . . ?
C43 C51 C47 118.5(4) . . ?
C43 C51 H51 120.7 . . ?
C47 C51 H51 120.7 . . ?
C24 C52 C44 118.9(3) . . ?
C24 C52 H52 120.5 . . ?
C44 C52 H52 120.5 . . ?
C54 O53 H53 109.5 . . ?
O53 C54 H54A 109.4 . . ?
O53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.105