# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry, 1999
# CCDC Number: 182/1325 
data_mopbzaca 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          
'(C25 H20 O2 P1 Mo1 1+), (C32 H12 B1 F24 1-), (C7H8)'  
_chemical_formula_structural      
'(Mo (C5 H5) (CO)2 (P (C6 H5)3))(B C32 H12 F24) (C6H5CH3)'  
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C64 H40 B F24 Mo O2 P' 
_chemical_formula_weight          1434.68 
_chemical_melting_point           ? 
_chemical_compound_source         'CH3C6H5/CH2Cl2/C6H14' 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Mo'  'Mo'  -0.6693   1.5139 
 'ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl'
 'P'  'P'   0.1874   0.2262 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;  
 'F'  'F'   0.0373   0.0215 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;   
 'O'  'O'   0.0243   0.0157 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;   
 'C'  'C'   0.0081   0.0043 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;   
 'B'  'B'   0.0036   0.0018 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;  
 'H'  'H'   0.0000   0.0000 
;
 ftp://pfweis.kek.jp/pub/Sasaki-table/fpwide.tbl
 International Tables Vol C Table 6.1.1.4
;  
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P21/n' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, -z-1/2' 
 
_cell_length_a                    15.371(2) 
_cell_length_b                    24.095(2) 
_cell_length_c                    17.319(2) 
_cell_angle_alpha                 90.00(2) 
_cell_angle_beta                  106.67(2) 
_cell_angle_gamma                 90.00(3) 
_cell_volume                      6144.8(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     95(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           .08 
_exptl_crystal_size_mid           .08
_exptl_crystal_size_min           .02
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.551 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2872 
_exptl_absorpt_coefficient_mu     12.2 
_exptl_absorpt_correction_type   Fouier(XABS2,Parkin,Moezzi,Hope,1995)

_exptl_absorpt_correction_T_min   0.762 
_exptl_absorpt_correction_T_max   1.212 
 
_exptl_special_details 
; 
 Data were collected at beamline X7B at the Brookhaven National Laboratory
 NSLS, using the rotation method.  Data were recorded on image plates. A
 total of 23 plates were measured, where each rotation was 8 degrees with 
 the plate at -20 degrees in two theta. This was followed by 11 rapid scans 
 of 17 degrees each to measure the overloads.
; 
 
_diffrn_ambient_temperature       95(2) 
_diffrn_radiation_wavelength      1.100 
_diffrn_radiation_type            'x-rays' 
_diffrn_radiation_source          
;
National Synchrotron Light Source beamline x7b
; 
_diffrn_radiation_monochromator   Si(111) 
_diffrn_measurement_device        'Huber' 
_diffrn_measurement_method        'Fuji image plates' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18041 
_diffrn_reflns_av_R_equivalents   0.076 
_diffrn_reflns_av_sigmaI/netI     0.0610 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          37.00 
_reflns_number_total              5504 
_reflns_number_observed           4163 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        
;
see M.J. Gray etal for a descroption of data collection at beamline x7b
;  
_computing_cell_refinement        
;
average of cell contants determined on each image plate
;
_computing_data_reduction         'DENZO, SCALEPACK (Otwinowski)' 
_computing_structure_solution     'SHELX76 (Sheldrick, 1976)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'ORTEPIII (Burnett & Johnson, 1996)' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+44.1601P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5504 
_refine_ls_number_parameters      674 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0981 
_refine_ls_R_factor_obs           0.0738 
_refine_ls_wR_factor_all          0.2097 
_refine_ls_wR_factor_obs          0.1899 
_refine_ls_goodness_of_fit_all    1.016 
_refine_ls_goodness_of_fit_obs    1.078 
_refine_ls_restrained_S_all       1.016 
_refine_ls_restrained_S_obs       1.078 
_refine_ls_shift/esd_max          0.005 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Mo Mo 0.22995(5) 0.09215(4) 0.77007(5) 0.0315(4) Uani 1 d . . 
P P 0.3625(2) 0.03653(13) 0.83536(14) 0.0278(9) Uani 1 d . . 
C11 C 0.4837(6) 0.0526(6) 0.8625(5) 0.021(3) Uani 1 d . . 
C12 C 0.5119(6) 0.1081(6) 0.8691(5) 0.035(4) Uani 1 d . . 
H12 H 0.4676(6) 0.1368(6) 0.8594(5) 0.031(5) Uiso 1 calc R . 
C13 C 0.6041(6) 0.1221(5) 0.8898(6) 0.031(3) Uani 1 d . . 
H13 H 0.6225(6) 0.1599(5) 0.8952(6) 0.031(5) Uiso 1 calc R . 
C14 C 0.6680(6) 0.0800(6) 0.9023(5) 0.032(3) Uani 1 d . . 
H14 H 0.7308(6) 0.0889(6) 0.9163(5) 0.031(5) Uiso 1 calc R . 
C15 C 0.6401(7) 0.0243(6) 0.8942(6) 0.033(3) Uani 1 d . . 
H15 H 0.6836(7) -0.0047(6) 0.9018(6) 0.031(5) Uiso 1 calc R . 
C16 C 0.5477(6) 0.0121(5) 0.8749(6) 0.029(3) Uani 1 d . . 
H16 H 0.5289(6) -0.0256(5) 0.8703(6) 0.031(5) Uiso 1 calc R . 
C21 C 0.3519(6) -0.0379(5) 0.8264(5) 0.024(3) Uani 1 d . . 
C22 C 0.3525(7) -0.0701(6) 0.8922(6) 0.030(3) Uani 1 d . . 
H22 H 0.3642(7) -0.0538(6) 0.9441(6) 0.031(5) Uiso 1 calc R . 
C23 C 0.3360(7) -0.1260(7) 0.8824(6) 0.036(4) Uani 1 d . . 
H23 H 0.3357(7) -0.1481(7) 0.9278(6) 0.031(5) Uiso 1 calc R . 
C24 C 0.3195(6) -0.1511(5) 0.8064(7) 0.036(3) Uani 1 d . . 
H24 H 0.3068(6) -0.1897(5) 0.8004(7) 0.031(5) Uiso 1 calc R . 
C25 C 0.3218(6) -0.1196(7) 0.7407(6) 0.034(3) Uani 1 d . . 
H25 H 0.3120(6) -0.1366(7) 0.6894(6) 0.031(5) Uiso 1 calc R . 
C26 C 0.3387(6) -0.0625(6) 0.7499(6) 0.029(3) Uani 1 d . . 
H26 H 0.3413(6) -0.0406(6) 0.7051(6) 0.031(5) Uiso 1 calc R . 
C31 C 0.3143(6) 0.0596(5) 0.9130(6) 0.030(3) Uani 1 d . . 
C32 C 0.2234(6) 0.0438(5) 0.9055(6) 0.036(3) Uani 1 d . . 
H32 H 0.1944(6) 0.0164(5) 0.8673(6) 0.031(5) Uiso 1 calc R . 
C33 C 0.1760(6) 0.0693(5) 0.9555(6) 0.033(3) Uani 1 d . . 
H33 H 0.1136(6) 0.0609(5) 0.9475(6) 0.031(5) Uiso 1 calc R . 
C34 C 0.2182(6) 0.1055(5) 1.0148(6) 0.036(3) Uani 1 d . . 
H34 H 0.1864(6) 0.1210(5) 1.0493(6) 0.031(5) Uiso 1 calc R . 
C35 C 0.3092(6) 0.1199(5) 1.0244(6) 0.035(3) Uani 1 d . . 
H35 H 0.3383(6) 0.1452(5) 1.0658(6) 0.031(5) Uiso 1 calc R . 
C36 C 0.3572(6) 0.0985(5) 0.9759(6) 0.032(3) Uani 1 d . . 
H36 H 0.4186(6) 0.1092(5) 0.9836(6) 0.031(5) Uiso 1 calc R . 
C1 C 0.2179(6) 0.1634(6) 0.8248(7) 0.035(3) Uani 1 d . . 
O1 O 0.2113(5) 0.2053(4) 0.8557(5) 0.053(3) Uani 1 d . . 
C2 C 0.3183(7) 0.1382(5) 0.7363(6) 0.040(3) Uani 1 d . . 
O2 O 0.3687(5) 0.1656(3) 0.7149(4) 0.043(2) Uani 1 d . . 
C3 C 0.1774(7) 0.0590(6) 0.6409(7) 0.050(4) Uani 1 d . . 
H3 H 0.2193(7) 0.0532(6) 0.6106(7) 0.031(5) Uiso 1 calc R . 
C4 C 0.1296(7) 0.1100(6) 0.6466(6) 0.043(3) Uani 1 d . . 
H4 H 0.1340(7) 0.1442(6) 0.6206(6) 0.031(5) Uiso 1 calc R . 
C5 C 0.0741(6) 0.0987(6) 0.6993(6) 0.039(4) Uani 1 d . . 
H5 H 0.0351(6) 0.1245(6) 0.7143(6) 0.031(5) Uiso 1 calc R . 
C6 C 0.0873(6) 0.0438(6) 0.7247(7) 0.042(4) Uani 1 d . . 
H6 H 0.0589(6) 0.0260(6) 0.7601(7) 0.031(5) Uiso 1 calc R . 
C7 C 0.1490(7) 0.0191(6) 0.6898(7) 0.045(4) Uani 1 d . . 
H7 H 0.1690(7) -0.0183(6) 0.6974(7) 0.031(5) Uiso 1 calc R . 
B B 0.8339(6) -0.2456(5) 0.7880(6) 0.013(2) Uiso 1 d . . 
C41 C 0.7322(5) -0.2200(4) 0.7822(5) 0.012(2) Uiso 1 d . . 
C42 C 0.6766(5) -0.2449(4) 0.8248(5) 0.016(2) Uiso 1 d . . 
H42 H 0.6978(5) -0.2767(4) 0.8573(5) 0.031(5) Uiso 1 calc R . 
C43 C 0.5901(5) -0.2230(4) 0.8194(5) 0.016(2) Uiso 1 d . . 
C44 C 0.5564(5) -0.1773(4) 0.7735(5) 0.017(2) Uiso 1 d . . 
H44 H 0.4969(5) -0.1639(4) 0.7685(5) 0.031(5) Uiso 1 calc R . 
C45 C 0.6130(5) -0.1515(4) 0.7345(5) 0.017(2) Uiso 1 d . . 
C46 C 0.6986(5) -0.1728(4) 0.7385(5) 0.015(2) Uiso 1 d . . 
H46 H 0.7349(5) -0.1542(4) 0.7105(5) 0.031(5) Uiso 1 calc R . 
C431 C 0.5308(6) -0.2515(5) 0.8643(6) 0.030(3) Uiso 1 d . . 
F431 F 0.5658(3) -0.2974(3) 0.9029(3) 0.039(2) Uani 1 d . . 
F432 F 0.5133(4) -0.2165(3) 0.9205(3) 0.041(2) Uani 1 d . . 
F433 F 0.4477(3) -0.2655(3) 0.8142(3) 0.037(2) Uani 1 d . . 
C451 C 0.5756(6) -0.1008(5) 0.6828(6) 0.029(2) Uiso 1 d . . 
F451 F 0.6320(4) -0.0802(3) 0.6459(4) 0.064(2) Uani 1 d . . 
F452 F 0.4997(5) -0.1100(3) 0.6293(5) 0.103(4) Uani 1 d . . 
F453 F 0.5581(6) -0.0595(3) 0.7276(4) 0.076(3) Uani 1 d . . 
C51 C 0.8624(5) -0.2352(4) 0.7025(5) 0.016(2) Uiso 1 d . . 
C52 C 0.9531(5) -0.2303(4) 0.7009(5) 0.018(2) Uiso 1 d . . 
H52 H 0.9999(5) -0.2304(4) 0.7505(5) 0.031(5) Uiso 1 calc R . 
C53 C 0.9768(6) -0.2255(4) 0.6295(5) 0.026(2) Uiso 1 d . . 
C54 C 0.9112(6) -0.2258(4) 0.5558(5) 0.023(2) Uiso 1 d . . 
H54 H 0.9273(6) -0.2221(4) 0.5070(5) 0.031(5) Uiso 1 calc R . 
C55 C 0.8209(6) -0.2315(4) 0.5550(5) 0.022(2) Uiso 1 d . . 
C56 C 0.7970(5) -0.2363(4) 0.6271(5) 0.016(2) Uiso 1 d . . 
H56 H 0.7349(5) -0.2405(4) 0.6247(5) 0.031(5) Uiso 1 calc R . 
C531 C 1.0742(7) -0.2201(6) 0.6306(7) 0.042(3) Uiso 1 d . . 
F531 F 1.0888(4) -0.1794(4) 0.5860(5) 0.088(3) Uani 1 d . . 
F532 F 1.1327(4) -0.2189(3) 0.7032(4) 0.070(2) Uani 1 d . . 
F533 F 1.1019(4) -0.2650(4) 0.5961(4) 0.079(3) Uani 1 d . . 
C551 C 0.7478(7) -0.2335(5) 0.4764(6) 0.033(3) Uiso 1 d . . 
F551 F 0.7771(4) -0.2336(3) 0.4109(3) 0.044(2) Uani 1 d . . 
F552 F 0.7002(5) -0.2821(4) 0.4689(4) 0.081(3) Uani 1 d . . 
F553 F 0.6853(6) -0.1965(5) 0.4690(4) 0.128(5) Uani 1 d . . 
C61 C 0.8399(5) -0.3125(4) 0.8008(5) 0.019(2) Uiso 1 d . . 
C62 C 0.9212(5) -0.3416(4) 0.8407(5) 0.015(2) Uiso 1 d . . 
H62 H 0.9746(5) -0.3207(4) 0.8644(5) 0.031(5) Uiso 1 calc R . 
C63 C 0.9258(5) -0.3984(5) 0.8463(5) 0.017(2) Uiso 1 d . . 
C64 C 0.8493(5) -0.4316(5) 0.8135(5) 0.020(2) Uiso 1 d . . 
H64 H 0.8521(5) -0.4708(5) 0.8191(5) 0.031(5) Uiso 1 calc R . 
C65 C 0.7677(5) -0.4045(5) 0.7717(5) 0.016(2) Uiso 1 d . . 
C66 C 0.7644(5) -0.3478(4) 0.7653(5) 0.015(2) Uiso 1 d . . 
H66 H 0.7089(5) -0.3310(4) 0.7356(5) 0.031(5) Uiso 1 calc R . 
C631 C 1.0133(6) -0.4276(5) 0.8885(6) 0.030(3) Uiso 1 d . . 
F631 F 1.0006(3) -0.4728(3) 0.9281(4) 0.047(2) Uani 1 d . . 
F632 F 1.0585(3) -0.4461(3) 0.8363(3) 0.048(2) Uani 1 d . . 
F633 F 1.0707(4) -0.3946(3) 0.9412(4) 0.050(2) Uani 1 d . . 
C651 C 0.6839(6) -0.4393(6) 0.7356(5) 0.023(2) Uiso 1 d . . 
F651 F 0.6458(4) -0.4274(3) 0.6578(3) 0.045(2) Uani 1 d . . 
F652 F 0.6193(4) -0.4289(3) 0.7717(4) 0.061(2) Uani 1 d . . 
F653 F 0.6977(4) -0.4929(3) 0.7404(4) 0.051(2) Uani 1 d . . 
C71 C 0.9045(5) -0.2113(4) 0.8636(5) 0.016(2) Uiso 1 d . . 
C72 C 0.9428(5) -0.1606(4) 0.8535(5) 0.015(2) Uiso 1 d . . 
H72 H 0.9318(5) -0.1460(4) 0.8006(5) 0.031(5) Uiso 1 calc R . 
C73 C 0.9966(6) -0.1304(5) 0.9179(5) 0.026(2) Uiso 1 d . . 
C74 C 1.0130(6) -0.1487(4) 0.9969(5) 0.021(2) Uiso 1 d . . 
H74 H 1.0491(6) -0.1277(4) 1.0409(5) 0.031(5) Uiso 1 calc R . 
C75 C 0.9749(5) -0.1987(4) 1.0092(5) 0.017(2) Uiso 1 d . . 
C76 C 0.9212(5) -0.2290(4) 0.9444(5) 0.014(2) Uiso 1 d . . 
H76 H 0.8948(5) -0.2628(4) 0.9550(5) 0.031(5) Uiso 1 calc R . 
C731 C 1.0379(7) -0.0767(5) 0.9028(6) 0.038(3) Uiso 1 d . . 
F731 F 1.0600(11) -0.0751(5) 0.8358(6) 0.170(7) Uani 1 d . . 
F732 F 1.1139(5) -0.0632(4) 0.9554(5) 0.106(4) Uani 1 d . . 
F733 F 0.9876(6) -0.0347(4) 0.8966(10) 0.175(7) Uani 1 d . . 
C751 C 0.9933(6) -0.2192(5) 1.0939(5) 0.024(2) Uiso 1 d . . 
F751 F 0.9405(4) -0.2616(3) 1.1023(3) 0.039(2) Uani 1 d . . 
F752 F 0.9821(4) -0.1787(3) 1.1456(3) 0.047(2) Uani 1 d . . 
F753 F 1.0794(3) -0.2355(3) 1.1242(3) 0.057(2) Uani 1 d . . 
C81 C 0.7397(8) -0.0045(8) 0.5341(7) 0.064(5) Uani 1 d . . 
C82 C 0.7219(10) 0.0497(13) 0.4989(8) 0.123(9) Uani 1 d . . 
C83 C 0.7861(13) 0.0849(9) 0.4923(10) 0.110(7) Uani 1 d . . 
C84 C 0.8814(10) 0.0638(9) 0.5167(9) 0.076(5) Uani 1 d . . 
C85 C 0.9037(9) 0.0124(8) 0.5494(8) 0.065(5) Uani 1 d . . 
C86 C 0.8314(15) -0.0228(9) 0.5593(8) 0.105(7) Uani 1 d . . 
C87 C 0.8548(14) -0.0762(8) 0.5981(13) 0.113(7) Uani 1 d . . 
 
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 
Mo 0.0196(4) 0.0459(10) 0.0279(5) 0.0001(4) 0.0051(3) -0.0009(4) 
P 0.0207(13) 0.037(3) 0.0226(14) -0.0015(13) 0.0015(10) -0.0016(12) 
C11 0.027(6) 0.019(11) 0.015(5) 0.000(5) 0.004(4) -0.016(6) 
C12 0.024(6) 0.053(13) 0.026(6) 0.005(6) 0.005(4) 0.012(6) 
C13 0.026(6) 0.030(10) 0.037(6) 0.005(5) 0.007(4) -0.008(6) 
C14 0.018(5) 0.053(13) 0.028(6) -0.005(6) 0.009(4) -0.009(6) 
C15 0.035(6) 0.035(12) 0.028(6) -0.002(6) 0.008(4) 0.000(6) 
C16 0.025(6) 0.029(10) 0.033(6) 0.006(5) 0.006(4) 0.005(6) 
C21 0.028(5) 0.020(11) 0.022(6) -0.006(5) 0.006(4) -0.010(5) 
C22 0.045(6) 0.009(11) 0.038(7) -0.012(6) 0.016(5) -0.007(6) 
C23 0.045(6) 0.040(13) 0.027(7) 0.001(6) 0.016(5) 0.003(6) 
C24 0.020(5) 0.025(10) 0.060(8) 0.007(7) 0.009(5) -0.003(5) 
C25 0.028(6) 0.037(13) 0.031(7) -0.017(7) -0.002(4) 0.000(6) 
C26 0.015(5) 0.045(12) 0.026(6) -0.001(6) 0.002(4) -0.001(5) 
C31 0.019(5) 0.015(9) 0.048(7) 0.012(6) -0.005(4) 0.003(5) 
C32 0.025(5) 0.050(10) 0.030(6) 0.006(5) 0.003(4) -0.005(5) 
C33 0.023(5) 0.049(10) 0.033(6) 0.005(6) 0.015(4) 0.002(5) 
C34 0.028(6) 0.047(10) 0.031(6) -0.006(6) 0.007(4) 0.011(5) 
C35 0.031(6) 0.043(10) 0.025(6) -0.010(5) -0.001(4) -0.003(5) 
C36 0.022(5) 0.042(10) 0.027(6) 0.001(5) 0.001(4) 0.004(5) 
C1 0.019(5) 0.046(13) 0.041(7) 0.005(7) 0.007(4) 0.000(6) 
O1 0.026(4) 0.059(9) 0.076(6) -0.017(6) 0.019(4) -0.004(4) 
C2 0.030(6) 0.056(11) 0.030(6) 0.007(6) 0.005(5) 0.000(6) 
O2 0.032(4) 0.058(7) 0.039(4) 0.009(4) 0.012(3) 0.000(4) 
C3 0.030(6) 0.081(14) 0.032(7) -0.017(7) -0.002(5) -0.008(7) 
C4 0.028(6) 0.056(12) 0.037(7) 0.012(6) -0.002(5) -0.006(6) 
C5 0.007(5) 0.065(13) 0.036(6) 0.000(7) -0.008(4) -0.004(5) 
C6 0.013(5) 0.059(13) 0.045(7) 0.020(7) -0.006(4) 0.000(6) 
C7 0.032(6) 0.027(11) 0.060(8) -0.021(7) -0.013(5) 0.011(6) 
F431 0.032(3) 0.044(5) 0.048(4) 0.024(3) 0.021(3) 0.006(3) 
F432 0.047(4) 0.049(5) 0.041(4) -0.007(3) 0.035(3) -0.008(3) 
F433 0.023(3) 0.042(5) 0.046(4) 0.005(3) 0.011(2) -0.010(3) 
F451 0.052(4) 0.063(6) 0.094(5) 0.051(4) 0.050(4) 0.033(4) 
F452 0.078(5) 0.060(7) 0.122(7) 0.057(5) -0.050(5) -0.014(4) 
F453 0.131(7) 0.042(7) 0.081(6) 0.021(4) 0.070(5) 0.044(5) 
F531 0.048(4) 0.113(9) 0.118(7) 0.058(6) 0.047(4) -0.016(4) 
F532 0.019(3) 0.149(8) 0.043(4) -0.013(4) 0.011(3) -0.025(4) 
F533 0.035(4) 0.125(9) 0.077(5) -0.027(5) 0.017(3) 0.012(4) 
F551 0.051(4) 0.067(6) 0.017(3) -0.003(3) 0.013(2) 0.001(3) 
F552 0.058(4) 0.152(9) 0.024(4) 0.005(4) -0.004(3) -0.032(5) 
F553 0.126(7) 0.200(11) 0.026(4) -0.031(5) -0.031(4) 0.135(8) 
F631 0.029(3) 0.052(6) 0.054(4) 0.030(4) 0.001(3) 0.008(3) 
F632 0.031(3) 0.064(6) 0.051(4) 0.009(3) 0.015(3) 0.021(3) 
F633 0.033(3) 0.032(5) 0.062(4) -0.007(3) -0.023(3) 0.010(3) 
F651 0.036(3) 0.057(5) 0.030(3) 0.008(3) -0.009(2) -0.020(3) 
F652 0.031(3) 0.087(6) 0.072(5) -0.034(4) 0.029(3) -0.028(3) 
F653 0.035(3) 0.021(6) 0.073(5) 0.004(3) -0.020(3) -0.013(3) 
F731 0.335(19) 0.108(11) 0.101(8) -0.038(7) 0.114(10) -0.155(11) 
F732 0.079(5) 0.085(8) 0.114(7) 0.050(5) -0.037(5) -0.062(5) 
F733 0.060(6) 0.032(8) 0.417(22) 0.082(9) 0.042(8) -0.005(5) 
F751 0.044(3) 0.051(5) 0.018(3) 0.008(3) 0.003(2) -0.007(3) 
F752 0.063(4) 0.053(6) 0.026(3) -0.010(3) 0.015(3) -0.013(3) 
F753 0.021(3) 0.111(7) 0.037(4) 0.037(4) 0.004(2) 0.019(3) 
C81 0.043(8) 0.135(17) 0.011(6) -0.015(8) 0.001(5) -0.004(8) 
C82 0.047(9) 0.297(33) 0.022(8) -0.025(13) 0.004(7) -0.003(15) 
C83 0.077(12) 0.168(22) 0.070(12) -0.036(11) -0.001(9) -0.019(12) 
C84 0.076(11) 0.100(18) 0.049(9) -0.017(10) 0.011(7) -0.023(10) 
C85 0.058(8) 0.114(18) 0.032(7) -0.034(9) 0.026(6) -0.053(10) 
C86 0.161(20) 0.137(23) 0.020(8) -0.013(9) 0.030(9) 0.008(15) 
C87 0.159(19) 0.057(17) 0.120(16) -0.001(13) 0.034(13) 0.020(13) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Mo C2 1.968(12) . y 
Mo C1 1.99(2) . y 
Mo C4 2.290(10) . ? 
Mo C3 2.294(11) . ? 
Mo C5 2.362(9) . ? 
Mo C7 2.363(11) . ? 
Mo C6 2.407(10) . ? 
Mo P 2.429(3) . y 
Mo C31 2.566(9) . y 
P C31 1.799(11) . ? 
P C21 1.804(12) . ? 
P C11 1.827(9) . ? 
C11 C16 1.359(14) . ? 
C11 C12 1.400(15) . ? 
C12 C13 1.400(14) . ? 
C12 H12 0.95 . ? 
C13 C14 1.386(15) . ? 
C13 H13 0.95 . ? 
C14 C15 1.404(15) . ? 
C14 H14 0.95 . ? 
C15 C16 1.394(13) . ? 
C15 H15 0.95 . ? 
C16 H16 0.95 . ? 
C21 C22 1.376(14) . ? 
C21 C26 1.412(14) . ? 
C22 C23 1.372(15) . ? 
C22 H22 0.95 . ? 
C23 C24 1.403(15) . ? 
C23 H23 0.95 . ? 
C24 C25 1.376(15) . ? 
C24 H24 0.95 . ? 
C25 C26 1.401(15) . ? 
C25 H25 0.95 . ? 
C26 H26 0.95 . ? 
C31 C32 1.418(13) . y 
C31 C36 1.445(14) . y 
C32 C33 1.424(14) . y 
C32 H32 0.95 . ? 
C33 C34 1.361(14) . y 
C33 H33 0.95 . ? 
C34 C35 1.404(13) . y 
C34 H34 0.95 . ? 
C35 C36 1.368(13) . y 
C35 H35 0.95 . ? 
C36 H36 0.95 . ? 
C1 O1 1.162(13) . ? 
C2 O2 1.157(12) . ? 
C3 C7 1.43(2) . ? 
C3 C4 1.45(2) . ? 
C3 H3 0.95 . ? 
C4 C5 1.443(14) . ? 
C4 H4 0.95 . ? 
C5 C6 1.39(2) . ? 
C5 H5 0.95 . ? 
C6 C7 1.40(2) . ? 
C6 H6 0.95 . ? 
C7 H7 0.95 . ? 
B C61 1.63(2) . ? 
B C41 1.657(12) . ? 
B C71 1.661(13) . ? 
B C51 1.677(12) . ? 
C41 C46 1.382(12) . ? 
C41 C42 1.413(11) . ? 
C42 C43 1.410(11) . ? 
C42 H42 0.95 . ? 
C43 C44 1.369(12) . ? 
C43 C431 1.520(13) . ? 
C44 C45 1.393(12) . ? 
C44 H44 0.95 . ? 
C45 C46 1.396(11) . ? 
C45 C451 1.526(14) . ? 
C46 H46 0.95 . ? 
C431 F431 1.325(12) . ? 
C431 F433 1.366(11) . ? 
C431 F432 1.371(12) . ? 
C451 F452 1.284(11) . ? 
C451 F451 1.313(11) . ? 
C451 F453 1.334(12) . ? 
C51 C56 1.401(11) . ? 
C51 C52 1.407(11) . ? 
C52 C53 1.391(12) . ? 
C52 H52 0.95 . ? 
C53 C54 1.381(12) . ? 
C53 C531 1.498(14) . ? 
C54 C55 1.391(12) . ? 
C54 H54 0.95 . ? 
C55 C56 1.404(12) . ? 
C55 C551 1.496(13) . ? 
C56 H56 0.95 . ? 
C531 F531 1.306(13) . ? 
C531 F532 1.320(12) . ? 
C531 F533 1.362(14) . ? 
C551 F553 1.288(12) . ? 
C551 F551 1.336(11) . ? 
C551 F552 1.368(13) . ? 
C61 C62 1.426(12) . ? 
C61 C66 1.428(12) . ? 
C62 C63 1.374(12) . ? 
C62 H62 0.95 . ? 
C63 C64 1.401(13) . ? 
C63 C631 1.508(13) . ? 
C64 C65 1.415(12) . ? 
C64 H64 0.95 . ? 
C65 C66 1.371(12) . ? 
C65 C651 1.514(14) . ? 
C66 H66 0.95 . ? 
C631 F631 1.330(12) . ? 
C631 F633 1.335(11) . ? 
C631 F632 1.363(11) . ? 
C651 F653 1.308(12) . ? 
C651 F651 1.338(10) . ? 
C651 F652 1.340(10) . ? 
C71 C72 1.389(12) . ? 
C71 C76 1.415(11) . ? 
C72 C73 1.389(13) . ? 
C72 H72 0.95 . ? 
C73 C74 1.390(12) . ? 
C73 C731 1.497(15) . ? 
C74 C75 1.381(13) . ? 
C74 H74 0.95 . ? 
C75 C76 1.393(12) . ? 
C75 C751 1.497(12) . ? 
C76 H76 0.95 . ? 
C731 F733 1.261(14) . ? 
C731 F731 1.299(13) . ? 
C731 F732 1.300(12) . ? 
C751 F753 1.336(10) . ? 
C751 F751 1.339(11) . ? 
C751 F752 1.367(11) . ? 
C81 C86 1.42(2) . ? 
C81 C82 1.43(3) . ? 
C82 C83 1.33(3) . ? 
C83 C84 1.49(2) . ? 
C84 C85 1.36(2) . ? 
C85 C86 1.45(2) . ? 
C86 C87 1.45(2) . ? 
 
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 
C2 Mo C1 79.7(5) . . y 
C2 Mo C4 87.3(4) . . ? 
C1 Mo C4 98.8(5) . . ? 
C2 Mo C3 89.2(5) . . ? 
C1 Mo C3 135.1(5) . . ? 
C4 Mo C3 36.9(4) . . ? 
C2 Mo C5 119.4(4) . . ? 
C1 Mo C5 88.3(4) . . ? 
C4 Mo C5 36.1(4) . . ? 
C3 Mo C5 59.8(4) . . ? 
C2 Mo C7 122.5(5) . . ? 
C1 Mo C7 144.6(4) . . ? 
C4 Mo C7 59.4(5) . . ? 
C3 Mo C7 35.7(4) . . ? 
C5 Mo C7 57.3(4) . . ? 
C2 Mo C6 144.8(4) . . ? 
C1 Mo C6 111.8(4) . . ? 
C4 Mo C6 58.7(4) . . ? 
C3 Mo C6 58.7(4) . . ? 
C5 Mo C6 33.9(4) . . ? 
C7 Mo C6 34.0(4) . . ? 
C2 Mo P 83.8(3) . . y 
C1 Mo P 115.7(3) . . y 
C4 Mo P 142.0(3) . . ? 
C3 Mo P 106.0(3) . . ? 
C5 Mo P 150.3(4) . . ? 
C7 Mo P 95.3(3) . . ? 
C6 Mo P 116.6(4) . . ? 
C2 Mo C31 105.0(4) . . ? 
C1 Mo C31 84.0(4) . . ? 
C4 Mo C31 167.7(4) . . ? 
C3 Mo C31 140.7(5) . . ? 
C5 Mo C31 132.7(4) . . ? 
C7 Mo C31 112.0(4) . . ? 
C6 Mo C31 109.1(4) . . ? 
P Mo C31 42.1(2) . . y 
C31 P C21 109.0(5) . . ? 
C31 P C11 110.5(4) . . ? 
C21 P C11 107.0(5) . . ? 
C31 P Mo 73.0(3) . . y 
C21 P Mo 117.8(3) . . y 
C11 P Mo 131.3(4) . . y 
C16 C11 C12 118.7(9) . . ? 
C16 C11 P 121.8(10) . . ? 
C12 C11 P 119.5(8) . . ? 
C13 C12 C11 121.2(10) . . ? 
C13 C12 H12 119.4(8) . . ? 
C11 C12 H12 119.4(5) . . ? 
C14 C13 C12 118.9(12) . . ? 
C14 C13 H13 120.5(7) . . ? 
C12 C13 H13 120.5(8) . . ? 
C13 C14 C15 120.1(10) . . ? 
C13 C14 H14 120.0(7) . . ? 
C15 C14 H14 120.0(6) . . ? 
C16 C15 C14 119.2(10) . . ? 
C16 C15 H15 120.4(7) . . ? 
C14 C15 H15 120.4(6) . . ? 
C11 C16 C15 121.8(12) . . ? 
C11 C16 H16 119.1(7) . . ? 
C15 C16 H16 119.1(8) . . ? 
C22 C21 C26 120.3(11) . . ? 
C22 C21 P 120.7(9) . . ? 
C26 C21 P 118.9(9) . . ? 
C23 C22 C21 119.6(10) . . ? 
C23 C22 H22 120.2(6) . . ? 
C21 C22 H22 120.2(7) . . ? 
C22 C23 C24 121.0(11) . . ? 
C22 C23 H23 119.5(6) . . ? 
C24 C23 H23 119.5(8) . . ? 
C25 C24 C23 119.9(12) . . ? 
C25 C24 H24 120.1(8) . . ? 
C23 C24 H24 120.1(8) . . ? 
C24 C25 C26 119.6(10) . . ? 
C24 C25 H25 120.2(8) . . ? 
C26 C25 H25 120.2(6) . . ? 
C25 C26 C21 119.4(10) . . ? 
C25 C26 H26 120.3(6) . . ? 
C21 C26 H26 120.3(7) . . ? 
C32 C31 C36 117.9(10) . . ? 
C32 C31 P 117.0(8) . . ? 
C36 C31 P 124.6(7) . . ? 
C32 C31 Mo 77.4(5) . . ? 
C36 C31 Mo 121.6(7) . . ? 
P C31 Mo 64.9(3) . . ? 
C31 C32 C33 119.4(10) . . ? 
C31 C32 H32 120.3(6) . . ? 
C33 C32 H32 120.3(6) . . ? 
C34 C33 C32 121.3(9) . . ? 
C34 C33 H33 119.4(6) . . ? 
C32 C33 H33 119.4(6) . . ? 
C33 C34 C35 119.4(9) . . ? 
C33 C34 H34 120.3(6) . . ? 
C35 C34 H34 120.3(6) . . ? 
C36 C35 C34 121.9(10) . . ? 
C36 C35 H35 119.0(6) . . ? 
C34 C35 H35 119.0(6) . . ? 
C35 C36 C31 119.8(9) . . ? 
C35 C36 H36 120.1(6) . . ? 
C31 C36 H36 120.1(5) . . ? 
O1 C1 Mo 178.9(11) . . ? 
O2 C2 Mo 178.5(9) . . ? 
C7 C3 C4 106.4(11) . . ? 
C7 C3 Mo 74.8(6) . . ? 
C4 C3 Mo 71.4(6) . . ? 
C7 C3 H3 126.8(8) . . ? 
C4 C3 H3 126.8(7) . . ? 
Mo C3 H3 119.0(3) . . ? 
C5 C4 C3 106.6(11) . . ? 
C5 C4 Mo 74.6(6) . . ? 
C3 C4 Mo 71.7(6) . . ? 
C5 C4 H4 126.7(8) . . ? 
C3 C4 H4 126.7(7) . . ? 
Mo C4 H4 119.0(3) . . ? 
C6 C5 C4 108.7(11) . . ? 
C6 C5 Mo 74.8(6) . . ? 
C4 C5 Mo 69.2(5) . . ? 
C6 C5 H5 125.6(6) . . ? 
C4 C5 H5 125.6(8) . . ? 
Mo C5 H5 121.9(3) . . ? 
C5 C6 C7 108.9(11) . . ? 
C5 C6 Mo 71.3(6) . . ? 
C7 C6 Mo 71.3(6) . . ? 
C5 C6 H6 125.6(6) . . ? 
C7 C6 H6 125.6(9) . . ? 
Mo C6 H6 123.5(3) . . ? 
C6 C7 C3 109.4(12) . . ? 
C6 C7 Mo 74.7(7) . . ? 
C3 C7 Mo 69.5(7) . . ? 
C6 C7 H7 125.3(9) . . ? 
C3 C7 H7 125.3(8) . . ? 
Mo C7 H7 122.1(3) . . ? 
C61 B C41 113.0(7) . . ? 
C61 B C71 112.7(7) . . ? 
C41 B C71 104.8(7) . . ? 
C61 B C51 104.5(7) . . ? 
C41 B C51 111.8(7) . . ? 
C71 B C51 110.2(7) . . ? 
C46 C41 C42 116.7(7) . . ? 
C46 C41 B 122.5(7) . . ? 
C42 C41 B 120.8(8) . . ? 
C43 C42 C41 120.5(8) . . ? 
C43 C42 H42 119.8(5) . . ? 
C41 C42 H42 119.8(5) . . ? 
C44 C43 C42 122.1(8) . . ? 
C44 C43 C431 118.5(8) . . ? 
C42 C43 C431 119.3(8) . . ? 
C43 C44 C45 117.2(8) . . ? 
C43 C44 H44 121.4(5) . . ? 
C45 C44 H44 121.4(5) . . ? 
C44 C45 C46 121.5(9) . . ? 
C44 C45 C451 117.4(8) . . ? 
C46 C45 C451 121.0(8) . . ? 
C41 C46 C45 121.9(8) . . ? 
C41 C46 H46 119.0(5) . . ? 
C45 C46 H46 119.0(5) . . ? 
F431 C431 F433 106.5(9) . . ? 
F431 C431 F432 106.9(8) . . ? 
F433 C431 F432 105.3(7) . . ? 
F431 C431 C43 114.7(8) . . ? 
F433 C431 C43 112.0(8) . . ? 
F432 C431 C43 110.8(9) . . ? 
F452 C451 F451 107.6(9) . . ? 
F452 C451 F453 104.9(9) . . ? 
F451 C451 F453 105.9(9) . . ? 
F452 C451 C45 113.3(9) . . ? 
F451 C451 C45 113.4(8) . . ? 
F453 C451 C45 111.1(8) . . ? 
C56 C51 C52 115.6(8) . . ? 
C56 C51 B 121.4(7) . . ? 
C52 C51 B 122.7(7) . . ? 
C53 C52 C51 122.5(8) . . ? 
C53 C52 H52 118.7(5) . . ? 
C51 C52 H52 118.7(5) . . ? 
C54 C53 C52 120.9(9) . . ? 
C54 C53 C531 118.3(9) . . ? 
C52 C53 C531 120.8(8) . . ? 
C53 C54 C55 118.2(9) . . ? 
C53 C54 H54 120.9(6) . . ? 
C55 C54 H54 120.9(5) . . ? 
C54 C55 C56 120.9(8) . . ? 
C54 C55 C551 120.0(8) . . ? 
C56 C55 C551 119.1(8) . . ? 
C51 C56 C55 121.9(8) . . ? 
C51 C56 H56 119.1(5) . . ? 
C55 C56 H56 119.1(5) . . ? 
F531 C531 F532 111.2(10) . . ? 
F531 C531 F533 102.0(10) . . ? 
F532 C531 F533 102.9(9) . . ? 
F531 C531 C53 113.5(9) . . ? 
F532 C531 C53 114.8(9) . . ? 
F533 C531 C53 111.2(10) . . ? 
F553 C551 F551 109.9(9) . . ? 
F553 C551 F552 102.7(10) . . ? 
F551 C551 F552 102.7(8) . . ? 
F553 C551 C55 114.3(9) . . ? 
F551 C551 C55 115.0(9) . . ? 
F552 C551 C55 110.9(9) . . ? 
C62 C61 C66 114.0(9) . . ? 
C62 C61 B 124.1(8) . . ? 
C66 C61 B 121.6(8) . . ? 
C63 C62 C61 123.0(8) . . ? 
C63 C62 H62 118.5(4) . . ? 
C61 C62 H62 118.5(6) . . ? 
C62 C63 C64 121.3(8) . . ? 
C62 C63 C631 121.4(8) . . ? 
C64 C63 C631 117.3(10) . . ? 
C63 C64 C65 117.5(10) . . ? 
C63 C64 H64 121.3(6) . . ? 
C65 C64 H64 121.3(6) . . ? 
C66 C65 C64 120.6(8) . . ? 
C66 C65 C651 120.7(8) . . ? 
C64 C65 C651 118.7(10) . . ? 
C65 C66 C61 123.5(8) . . ? 
C65 C66 H66 118.2(4) . . ? 
C61 C66 H66 118.2(6) . . ? 
F631 C631 F633 107.5(8) . . ? 
F631 C631 F632 104.7(9) . . ? 
F633 C631 F632 106.5(8) . . ? 
F631 C631 C63 112.9(8) . . ? 
F633 C631 C63 112.1(9) . . ? 
F632 C631 C63 112.6(8) . . ? 
F653 C651 F651 106.9(8) . . ? 
F653 C651 F652 106.5(9) . . ? 
F651 C651 F652 105.2(8) . . ? 
F653 C651 C65 114.7(8) . . ? 
F651 C651 C65 111.9(9) . . ? 
F652 C651 C65 111.2(9) . . ? 
C72 C71 C76 115.2(8) . . ? 
C72 C71 B 122.9(7) . . ? 
C76 C71 B 121.5(8) . . ? 
C73 C72 C71 122.4(8) . . ? 
C73 C72 H72 118.8(6) . . ? 
C71 C72 H72 118.8(5) . . ? 
C72 C73 C74 121.5(10) . . ? 
C72 C73 C731 119.8(9) . . ? 
C74 C73 C731 118.8(9) . . ? 
C75 C74 C73 117.6(8) . . ? 
C75 C74 H74 121.2(5) . . ? 
C73 C74 H74 121.2(6) . . ? 
C74 C75 C76 120.8(8) . . ? 
C74 C75 C751 118.0(8) . . ? 
C76 C75 C751 121.2(9) . . ? 
C75 C76 C71 122.4(9) . . ? 
C75 C76 H76 118.8(5) . . ? 
C71 C76 H76 118.8(5) . . ? 
F733 C731 F731 102.2(12) . . ? 
F733 C731 F732 105.4(12) . . ? 
F731 C731 F732 101.9(11) . . ? 
F733 C731 C73 115.4(10) . . ? 
F731 C731 C73 114.5(10) . . ? 
F732 C731 C73 115.7(9) . . ? 
F753 C751 F751 107.2(8) . . ? 
F753 C751 F752 104.4(7) . . ? 
F751 C751 F752 106.2(7) . . ? 
F753 C751 C75 111.6(7) . . ? 
F751 C751 C75 114.1(7) . . ? 
F752 C751 C75 112.6(9) . . ? 
C86 C81 C82 117.7(15) . . ? 
C83 C82 C81 124.1(17) . . ? 
C82 C83 C84 116.7(20) . . ? 
C85 C84 C83 122.5(16) . . ? 
C84 C85 C86 118.1(16) . . ? 
C81 C86 C85 120.7(18) . . ? 
C81 C86 C87 120.7(20) . . ? 
C85 C86 C87 118.6(20) . . ? 
 
_refine_diff_density_max    1.208 
_refine_diff_density_min   -0.829 
_refine_diff_density_rms    0.111