Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_VG0020 

_database_code_CSD	181356


_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Gibson, Vernon C.'
'Graham, Andrew J.'
'Ormsby, Daniel L.'
'Ward, Brian P.'
'White, Andrew J. P.'
'Williams, David J.'

_publ_contact_author_name     	'Prof Vernon C. Gibson'  
_publ_contact_author_address 
;
Chemistry
Imperial College
Exhibition Road
South Kensington
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       'V.GIBSON@IC.AC.UK'

_publ_section_title		
;
The effect of Brønsted Acid on the Stability of Oxo-alkoxide and 
Imido-alkoxide Complexes of Molybdenum
;

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C83.50 H130 N6 O8 Mo4'
_chemical_formula_weight          1729.70 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mo'  'Mo'  -0.0483   2.7339 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    12.2759(15) 
_cell_length_b                    15.073(2) 
_cell_length_c                    15.1840(15) 
_cell_angle_alpha                 97.763(11) 
_cell_angle_beta                  108.433(10) 
_cell_angle_gamma                 113.899(11) 
_cell_volume                      2322.0(5) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     27 
_cell_measurement_theta_min       11.27 
_cell_measurement_theta_max       27.77 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             'Ruby red' 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.27 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.237 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              905 
_exptl_absorpt_coefficient_mu     4.714 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.0428 
_exptl_absorpt_correction_T_max   0.4550 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7048 
_diffrn_reflns_av_R_equivalents   0.0421 
_diffrn_reflns_av_sigmaI/netI     0.0675 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.22 
_diffrn_reflns_theta_max          59.99 
_reflns_number_total              6652 
_reflns_number_observed           4687 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 614 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^)+(0.1008P)^2^+0.1421P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00029(11) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6038 
_refine_ls_number_parameters      471 
_refine_ls_number_restraints      22 
_refine_ls_R_factor_all           0.1001 
_refine_ls_R_factor_obs           0.0579 
_refine_ls_wR_factor_all          0.1644 
_refine_ls_wR_factor_obs          0.1367 
_refine_ls_goodness_of_fit_all    1.034 
_refine_ls_goodness_of_fit_obs    1.084 
_refine_ls_restrained_S_all       1.081 
_refine_ls_restrained_S_obs       1.082 
_refine_ls_shift/esd_max          0.004 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Mo1 Mo 0.90347(6) 0.46913(3) 0.36394(3) 0.0476(2) Uani 1 d . . 
Mo2 Mo 0.94774(6) 0.30200(3) 0.47729(3) 0.0541(2) Uani 1 d . . 
O1 O 0.8411(5) 0.3283(3) 0.3831(3) 0.0561(13) Uani 1 d . . 
O2 O 1.0739(4) 0.4708(2) 0.4816(2) 0.0324(9) Uani 1 d . . 
O3 O 1.0153(5) 0.6218(3) 0.4050(3) 0.0531(12) Uani 1 d . . 
O4 O 1.0835(6) 0.2926(4) 0.4687(5) 0.076(2) Uani 1 d . . 
N1 N 0.9415(6) 0.4403(4) 0.2678(3) 0.058(2) Uani 1 d . . 
N2 N 0.7513(6) 0.4631(4) 0.3126(4) 0.0489(14) Uani 1 d . . 
N3 N 0.8427(7) 0.1825(4) 0.4729(4) 0.064(2) Uani 1 d . . 
C1 C 1.1556(12) 0.2338(7) 0.4733(8) 0.092(3) Uani 1 d . . 
C2 C 1.1072(13) 0.1519(8) 0.5197(10) 0.114(4) Uani 1 d . . 
H2A H 1.1209(13) 0.1827(8) 0.5845(10) 0.171 Uiso 1 calc R . 
H2B H 1.1541(13) 0.1139(8) 0.5223(10) 0.171 Uiso 1 calc R . 
H2C H 1.0156(13) 0.1070(8) 0.4817(10) 0.171 Uiso 1 calc R . 
C3 C 1.2996(12) 0.3099(9) 0.5346(10) 0.120(4) Uani 1 d . . 
H3A H 1.3113(12) 0.3383(9) 0.5995(10) 0.181 Uiso 1 calc R . 
H3B H 1.3269(12) 0.3635(9) 0.5059(10) 0.181 Uiso 1 calc R . 
H3C H 1.3511(12) 0.2757(9) 0.5369(10) 0.181 Uiso 1 calc R . 
C4 C 1.1361(15) 0.1892(9) 0.3727(10) 0.129(5) Uani 1 d . . 
H4A H 1.1676(15) 0.2428(9) 0.3449(10) 0.194 Uiso 1 calc R . 
H4B H 1.0447(15) 0.1445(9) 0.3337(10) 0.194 Uiso 1 calc R . 
H4C H 1.1833(15) 0.1515(9) 0.3743(10) 0.194 Uiso 1 calc R . 
C5 C 0.9579(9) 0.4201(6) 0.1808(5) 0.064(2) Uani 1 d . . 
C6 C 1.0853(11) 0.4635(7) 0.1831(6) 0.078(3) Uani 1 d . . 
C7 C 1.0930(13) 0.4408(10) 0.0948(7) 0.109(4) Uani 1 d . . 
H7A H 1.1750(13) 0.4693(10) 0.0933(7) 0.131 Uiso 1 calc R . 
C8 C 0.9888(18) 0.3798(12) 0.0109(8) 0.137(5) Uani 1 d . . 
H8A H 1.0001(18) 0.3667(12) -0.0463(8) 0.164 Uiso 1 calc R . 
C9 C 0.8654(15) 0.3368(10) 0.0095(7) 0.118(4) Uani 1 d . . 
H9A H 0.7942(15) 0.2939(10) -0.0489(7) 0.141 Uiso 1 calc R . 
C10 C 0.8451(11) 0.3555(7) 0.0916(5) 0.080(3) Uani 1 d . . 
C11 C 1.2038(10) 0.5276(7) 0.2795(7) 0.084(3) Uani 1 d . . 
H11A H 1.1780(10) 0.5631(7) 0.3213(7) 0.100 Uiso 1 calc R . 
C12 C 1.2456(13) 0.4600(9) 0.3302(8) 0.118(4) Uani 1 d . . 
H12A H 1.1733(13) 0.4104(9) 0.3386(8) 0.177 Uiso 1 calc R . 
H12B H 1.3162(13) 0.5007(9) 0.3928(8) 0.177 Uiso 1 calc R . 
H12C H 1.2739(13) 0.4259(9) 0.2915(8) 0.177 Uiso 1 calc R . 
C13 C 1.3155(12) 0.6076(9) 0.2647(9) 0.123(4) Uani 1 d . . 
H13A H 1.2861(12) 0.6493(9) 0.2324(9) 0.184 Uiso 1 calc R . 
H13B H 1.3443(12) 0.5746(9) 0.2255(9) 0.184 Uiso 1 calc R . 
H13C H 1.3866(12) 0.6494(9) 0.3268(9) 0.184 Uiso 1 calc R . 
C14 C 0.7102(10) 0.3098(7) 0.0909(6) 0.084(3) Uani 1 d . . 
H14A H 0.7133(10) 0.3576(7) 0.1434(6) 0.101 Uiso 1 calc R . 
C15 C 0.6043(12) 0.2984(9) -0.0027(7) 0.116(4) Uani 1 d . . 
H15A H 0.6301(12) 0.3622(9) -0.0166(7) 0.175 Uiso 1 calc R . 
H15B H 0.5239(12) 0.2782(9) 0.0052(7) 0.175 Uiso 1 calc R . 
H15C H 0.5923(12) 0.2474(9) -0.0555(7) 0.175 Uiso 1 calc R . 
C16 C 0.6714(13) 0.2109(9) 0.1135(10) 0.128(5) Uani 1 d . . 
H16A H 0.5852(13) 0.1855(9) 0.1120(10) 0.193 Uiso 1 calc R . 
H16B H 0.7319(13) 0.2210(9) 0.1770(10) 0.193 Uiso 1 calc R . 
H16C H 0.6721(13) 0.1625(9) 0.0658(10) 0.193 Uiso 1 calc R . 
C17 C 0.6269(8) 0.4409(5) 0.2478(4) 0.060(2) Uani 1 d . . 
C18 C 0.6152(9) 0.5087(6) 0.1940(5) 0.068(2) Uani 1 d . . 
C19 C 0.4898(11) 0.4790(8) 0.1255(6) 0.092(3) Uani 1 d . . 
H19A H 0.4777(11) 0.5211(8) 0.0884(6) 0.111 Uiso 1 calc R . 
C20 C 0.3849(11) 0.3899(8) 0.1117(7) 0.099(3) Uani 1 d . . 
H20A H 0.3035(11) 0.3702(8) 0.0632(7) 0.118 Uiso 1 calc R . 
C21 C 0.3998(10) 0.3295(8) 0.1693(7) 0.093(3) Uani 1 d . . 
H21A H 0.3263(10) 0.2706(8) 0.1609(7) 0.111 Uiso 1 calc R . 
C22 C 0.5177(9) 0.3519(6) 0.2386(5) 0.069(2) Uani 1 d . . 
C23 C 0.7339(9) 0.6068(6) 0.2096(6) 0.072(3) Uani 1 d . . 
H23A H 0.7956(9) 0.6290(6) 0.2777(6) 0.086 Uiso 1 calc R . 
C24 C 0.8011(11) 0.5895(7) 0.1470(8) 0.092(3) Uani 1 d . . 
H24A H 0.8756(11) 0.6526(7) 0.1584(8) 0.139 Uiso 1 calc R . 
H24B H 0.7416(11) 0.5643(7) 0.0797(8) 0.139 Uiso 1 calc R . 
H24C H 0.8291(11) 0.5406(7) 0.1631(8) 0.139 Uiso 1 calc R . 
C25 C 0.6993(12) 0.6912(7) 0.1939(8) 0.110(4) Uani 1 d . . 
H25A H 0.6566(12) 0.7004(7) 0.2348(8) 0.164 Uiso 1 calc R . 
H25B H 0.6419(12) 0.6731(7) 0.1269(8) 0.164 Uiso 1 calc R . 
H25C H 0.7776(12) 0.7534(7) 0.2101(8) 0.164 Uiso 1 calc R . 
C26 C 0.5356(10) 0.2894(7) 0.3061(7) 0.088(3) Uani 1 d . . 
H26A H 0.6129(10) 0.2831(7) 0.3089(7) 0.106 Uiso 1 calc R . 
C27 C 0.4232(13) 0.1816(9) 0.2708(10) 0.142(6) Uani 1 d . . 
H27A H 0.4059(13) 0.1490(9) 0.2055(10) 0.213 Uiso 1 calc R . 
H27B H 0.3466(13) 0.1839(9) 0.2720(10) 0.213 Uiso 1 calc R . 
H27C H 0.4461(13) 0.1438(9) 0.3127(10) 0.213 Uiso 1 calc R . 
C28 C 0.5640(14) 0.3412(10) 0.4070(7) 0.136(5) Uani 1 d . . 
H28A H 0.5747(14) 0.2990(10) 0.4475(7) 0.204 Uiso 1 calc R . 
H28B H 0.4929(14) 0.3532(10) 0.4071(7) 0.204 Uiso 1 calc R . 
H28C H 0.6428(14) 0.4051(10) 0.4318(7) 0.204 Uiso 1 calc R . 
C29 C 0.7556(9) 0.0862(5) 0.4742(6) 0.068(2) Uani 1 d . . 
C30 C 0.6633(10) 0.0117(6) 0.3839(7) 0.087(3) Uani 1 d . . 
C31 C 0.5776(11) -0.0800(6) 0.3906(9) 0.108(4) Uani 1 d . . 
H31A H 0.5154(11) -0.1320(6) 0.3333(9) 0.130 Uiso 1 calc R . 
C32 C 0.5811(12) -0.0964(7) 0.4754(10) 0.109(4) Uani 1 d . . 
H32A H 0.5217(12) -0.1586(7) 0.4761(10) 0.130 Uiso 1 calc R . 
C33 C 0.6709(11) -0.0226(6) 0.5608(8) 0.095(3) Uani 1 d . . 
H33A H 0.6717(11) -0.0358(6) 0.6191(8) 0.114 Uiso 1 calc R . 
C34 C 0.7613(9) 0.0712(5) 0.5641(7) 0.074(2) Uani 1 d . . 
C35 C 0.6676(14) 0.0285(7) 0.2894(8) 0.124(5) Uani 1 d . . 
H35A H 0.7133(14) 0.1020(7) 0.3000(8) 0.148 Uiso 1 calc R . 
C36 C 0.7362(23) -0.0168(19) 0.2537(15) 0.243(12) Uani 1 d . . 
H36A H 0.7361(23) -0.0038(19) 0.1935(15) 0.365 Uiso 1 calc R . 
H36B H 0.6931(23) -0.0889(19) 0.2432(15) 0.365 Uiso 1 calc R . 
H36C H 0.8246(23) 0.0126(19) 0.3010(15) 0.365 Uiso 1 calc R . 
C37 C 0.5277(18) -0.0158(11) 0.2088(10) 0.188(9) Uani 1 d . . 
H37A H 0.4808(18) 0.0132(11) 0.2309(10) 0.281 Uiso 1 calc R . 
H37B H 0.4827(18) -0.0884(11) 0.1949(10) 0.281 Uiso 1 calc R . 
H37C H 0.5330(18) 0.0005(11) 0.1508(10) 0.281 Uiso 1 calc R . 
C38 C 0.8618(10) 0.1521(6) 0.6599(6) 0.076(3) Uani 1 d . . 
H38A H 0.9335(10) 0.1984(6) 0.6463(6) 0.092 Uiso 1 calc R . 
C39 C 0.8057(13) 0.2145(10) 0.6958(9) 0.132(5) Uani 1 d . . 
H39A H 0.7705(13) 0.2397(10) 0.6453(9) 0.199 Uiso 1 calc R . 
H39B H 0.8734(13) 0.2708(10) 0.7519(9) 0.199 Uiso 1 calc R . 
H39C H 0.7377(13) 0.1727(10) 0.7132(9) 0.199 Uiso 1 calc R . 
C40 C 0.9196(14) 0.1091(9) 0.7343(9) 0.152(6) Uani 1 d . . 
H40A H 0.9535(14) 0.0704(9) 0.7072(9) 0.229 Uiso 1 calc R . 
H40B H 0.8533(14) 0.0656(9) 0.7522(9) 0.229 Uiso 1 calc R . 
H40C H 0.9890(14) 0.1637(9) 0.7910(9) 0.229 Uiso 1 calc R . 
C51 C 1.2125(71) -0.0268(62) 0.9938(65) 0.219(37) Uiso 0.25 d PDU -1 
H51A H 1.2759(71) 0.0253(62) 0.9798(65) 0.328 Uiso 0.25 calc PR -1 
H51B H 1.2110(71) -0.0904(62) 0.9726(65) 0.328 Uiso 0.25 calc PR -1 
H51C H 1.2354(71) -0.0089(62) 1.0626(65) 0.328 Uiso 0.25 calc PR -1 
C52 C 1.0847(85) -0.0365(69) 0.9428(61) 0.271(39) Uiso 0.25 d PDU -1 
H52A H 1.0579(85) -0.0554(69) 0.8728(61) 0.325 Uiso 0.25 calc PR -1 
H52B H 1.0815(85) 0.0257(69) 0.9644(61) 0.325 Uiso 0.25 calc PR -1 
C53 C 1.0068(64) -0.1181(38) 0.9724(68) 0.236(32) Uiso 0.25 d PDU -1 
H53A H 1.0596(64) -0.1414(38) 1.0148(68) 0.283 Uiso 0.25 calc PR -1 
H53B H 0.9365(64) -0.1753(38) 0.9167(68) 0.283 Uiso 0.25 calc PR -1 
C54 C 0.9575(81) -0.0665(51) 1.0242(58) 0.220(30) Uiso 0.25 d PDU -1 
H54A H 0.8699(81) -0.1123(51) 1.0162(58) 0.264 Uiso 0.25 calc PR -1 
H54B H 1.0143(81) -0.0359(51) 1.0931(58) 0.264 Uiso 0.25 calc PR -1 
C55 C 0.9588(77) 0.0099(42) 0.9757(45) 0.184(26) Uiso 0.25 d PDU -1 
H55A H 0.9318(77) -0.0168(42) 0.9063(45) 0.221 Uiso 0.25 calc PR -1 
H55B H 1.0443(77) 0.0696(42) 1.0032(45) 0.221 Uiso 0.25 calc PR -1 
C56 C 0.8635(47) 0.0321(50) 0.9966(52) 0.215(31) Uiso 0.25 d PDU -1 
H56A H 0.8103(47) 0.0438(50) 0.9417(52) 0.258 Uiso 0.25 calc PR -1 
H56B H 0.8073(47) -0.0221(50) 1.0146(52) 0.258 Uiso 0.25 calc PR -1 
C57 C 0.9482(67) 0.1243(46) 1.0780(44) 0.161(23) Uiso 0.25 d PDU -1 
H57A H 0.8962(67) 0.1478(46) 1.0994(44) 0.241 Uiso 0.25 calc PR -1 
H57B H 1.0039(67) 0.1757(46) 1.0583(44) 0.241 Uiso 0.25 calc PR -1 
H57C H 1.0007(67) 0.1104(46) 1.1305(44) 0.241 Uiso 0.25 calc PR -1 

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 
Mo1 0.0494(4) 0.0494(3) 0.0469(3) 0.0160(2) 0.0210(2) 0.0250(2) 
Mo2 0.0580(5) 0.0444(3) 0.0569(3) 0.0167(2) 0.0221(3) 0.0224(3) 
O1 0.035(3) 0.050(2) 0.064(2) 0.014(2) 0.010(2) 0.012(2) 
O2 0.026(2) 0.040(2) 0.047(2) 0.0157(13) 0.025(2) 0.022(2) 
O3 0.051(3) 0.058(2) 0.060(2) 0.026(2) 0.033(2) 0.025(2) 
O4 0.077(5) 0.062(3) 0.133(5) 0.034(3) 0.074(4) 0.048(3) 
N1 0.069(5) 0.056(3) 0.044(2) 0.011(2) 0.019(3) 0.030(3) 
N2 0.038(4) 0.057(3) 0.059(3) 0.018(2) 0.020(2) 0.029(3) 
N3 0.070(5) 0.046(3) 0.076(3) 0.019(2) 0.028(3) 0.028(3) 
C1 0.098(9) 0.079(5) 0.133(8) 0.033(5) 0.070(7) 0.057(6) 
C2 0.121(11) 0.111(7) 0.177(11) 0.076(8) 0.091(9) 0.084(8) 
C3 0.094(10) 0.117(8) 0.183(13) 0.052(8) 0.074(9) 0.064(8) 
C4 0.181(16) 0.118(8) 0.167(12) 0.058(8) 0.115(12) 0.104(10) 
C5 0.069(6) 0.077(4) 0.056(3) 0.015(3) 0.030(4) 0.042(4) 
C6 0.088(8) 0.091(5) 0.081(5) 0.027(4) 0.049(5) 0.055(5) 
C7 0.097(10) 0.164(10) 0.087(6) 0.020(6) 0.060(6) 0.068(8) 
C8 0.158(15) 0.205(14) 0.084(7) 0.024(8) 0.075(9) 0.105(13) 
C9 0.120(11) 0.158(10) 0.058(4) 0.000(5) 0.034(6) 0.063(9) 
C10 0.094(8) 0.099(5) 0.056(4) 0.017(3) 0.027(4) 0.059(6) 
C11 0.070(7) 0.096(6) 0.093(5) 0.017(4) 0.040(5) 0.045(5) 
C12 0.130(12) 0.135(9) 0.098(7) 0.039(6) 0.040(7) 0.075(9) 
C13 0.095(10) 0.112(8) 0.139(10) 0.029(7) 0.057(8) 0.026(7) 
C14 0.069(7) 0.094(5) 0.069(4) -0.005(4) 0.016(4) 0.039(5) 
C15 0.092(9) 0.133(9) 0.087(6) -0.002(6) 0.004(6) 0.055(7) 
C16 0.097(10) 0.132(9) 0.143(10) 0.049(8) 0.054(8) 0.035(8) 
C17 0.046(5) 0.077(4) 0.052(3) 0.014(3) 0.019(3) 0.029(4) 
C18 0.071(6) 0.079(4) 0.067(4) 0.024(3) 0.028(4) 0.046(4) 
C19 0.086(8) 0.112(7) 0.085(5) 0.032(5) 0.018(5) 0.065(6) 
C20 0.066(7) 0.124(8) 0.090(6) 0.031(5) 0.014(5) 0.046(6) 
C21 0.056(7) 0.107(6) 0.095(6) 0.018(5) 0.033(5) 0.023(5) 
C22 0.053(6) 0.084(5) 0.072(4) 0.019(3) 0.031(4) 0.032(4) 
C23 0.069(6) 0.071(4) 0.075(4) 0.027(3) 0.019(4) 0.040(4) 
C24 0.081(8) 0.098(6) 0.115(7) 0.048(5) 0.051(6) 0.045(6) 
C25 0.123(11) 0.096(6) 0.126(8) 0.044(6) 0.037(7) 0.075(7) 
C26 0.068(7) 0.110(6) 0.102(6) 0.048(5) 0.048(5) 0.040(6) 
C27 0.105(11) 0.125(9) 0.160(11) 0.067(8) 0.054(9) 0.015(8) 
C28 0.134(12) 0.185(12) 0.083(6) 0.062(7) 0.059(7) 0.053(10) 
C29 0.064(6) 0.049(3) 0.090(5) 0.024(3) 0.027(4) 0.028(4) 
C30 0.082(7) 0.055(4) 0.101(6) 0.020(4) 0.023(5) 0.025(4) 
C31 0.082(8) 0.056(4) 0.137(8) 0.023(5) 0.021(6) 0.009(5) 
C32 0.093(9) 0.064(5) 0.156(10) 0.042(6) 0.052(8) 0.023(5) 
C33 0.085(8) 0.073(5) 0.130(8) 0.050(5) 0.052(6) 0.028(5) 
C34 0.071(7) 0.061(4) 0.107(6) 0.036(4) 0.045(5) 0.035(4) 
C35 0.136(12) 0.063(5) 0.098(7) 0.008(4) 0.013(7) 0.013(6) 
C36 0.282(30) 0.439(38) 0.197(19) 0.159(22) 0.183(21) 0.257(29) 
C37 0.214(20) 0.138(11) 0.115(9) 0.015(8) -0.011(11) 0.065(12) 
C38 0.078(7) 0.070(4) 0.091(5) 0.035(4) 0.043(5) 0.035(4) 
C39 0.102(11) 0.138(10) 0.128(9) -0.008(7) 0.044(8) 0.048(8) 
C40 0.157(14) 0.105(7) 0.130(9) 0.060(7) 0.015(9) 0.028(8) 

_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 N1 1.722(6) . ? 
Mo1 N2 1.740(6) . ? 
Mo1 O3 2.020(4) . ? 
Mo1 O1 2.042(4) . ? 
Mo1 O2 2.270(4) . ? 
Mo1 O2 2.282(3) 2_766 ? 
Mo2 N3 1.716(5) . ? 
Mo2 O4 1.772(6) . ? 
Mo2 O3 1.798(4) 2_766 ? 
Mo2 O1 1.818(4) . ? 
Mo2 O2 2.361(3) . ? 
O2 Mo1 2.282(3) 2_766 ? 
O3 Mo2 1.798(4) 2_766 ? 
O4 C1 1.478(11) . ? 
N1 C5 1.409(9) . ? 
N2 C17 1.400(9) . ? 
N3 C29 1.419(9) . ? 
C1 C4 1.484(15) . ? 
C1 C2 1.510(13) . ? 
C1 C3 1.53(2) . ? 
C5 C6 1.416(13) . ? 
C5 C10 1.436(11) . ? 
C6 C7 1.382(12) . ? 
C6 C11 1.524(12) . ? 
C7 C8 1.34(2) . ? 
C8 C9 1.38(2) . ? 
C9 C10 1.362(14) . ? 
C10 C14 1.510(14) . ? 
C11 C12 1.511(13) . ? 
C11 C13 1.521(14) . ? 
C14 C16 1.494(14) . ? 
C14 C15 1.524(12) . ? 
C17 C22 1.410(11) . ? 
C17 C18 1.416(10) . ? 
C18 C19 1.398(12) . ? 
C18 C23 1.518(12) . ? 
C19 C20 1.362(14) . ? 
C20 C21 1.371(14) . ? 
C21 C22 1.364(13) . ? 
C22 C26 1.507(11) . ? 
C23 C24 1.501(13) . ? 
C23 C25 1.521(11) . ? 
C26 C28 1.483(14) . ? 
C26 C27 1.521(13) . ? 
C29 C34 1.398(11) . ? 
C29 C30 1.412(11) . ? 
C30 C31 1.398(12) . ? 
C30 C35 1.504(15) . ? 
C31 C32 1.34(2) . ? 
C32 C33 1.359(15) . ? 
C33 C34 1.382(11) . ? 
C34 C38 1.514(12) . ? 
C35 C36 1.46(2) . ? 
C35 C37 1.55(2) . ? 
C38 C40 1.506(13) . ? 
C38 C39 1.510(15) . ? 
C51 C52 1.449(10) . ? 
C52 C53 1.449(10) . ? 
C53 C54 1.451(10) . ? 
C54 C55 1.445(10) . ? 
C55 C56 1.451(10) . ? 
C56 C57 1.447(11) . ? 

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 105.8(3) . . ? 
N1 Mo1 O3 97.1(2) . . ? 
N2 Mo1 O3 98.4(2) . . ? 
N1 Mo1 O1 96.4(2) . . ? 
N2 Mo1 O1 97.7(2) . . ? 
O3 Mo1 O1 155.3(2) . . ? 
N1 Mo1 O2 96.9(2) . . ? 
N2 Mo1 O2 156.1(2) . . ? 
O3 Mo1 O2 85.8(2) . . ? 
O1 Mo1 O2 72.11(15) . . ? 
N1 Mo1 O2 160.9(2) . 2_766 ? 
N2 Mo1 O2 92.2(2) . 2_766 ? 
O3 Mo1 O2 73.81(15) . 2_766 ? 
O1 Mo1 O2 87.0(2) . 2_766 ? 
O2 Mo1 O2 66.2(2) . 2_766 ? 
N3 Mo2 O4 105.1(3) . . ? 
N3 Mo2 O3 102.3(2) . 2_766 ? 
O4 Mo2 O3 113.3(3) . 2_766 ? 
N3 Mo2 O1 101.7(2) . . ? 
O4 Mo2 O1 122.2(3) . . ? 
O3 Mo2 O1 109.4(2) 2_766 . ? 
N3 Mo2 O2 173.8(3) . . ? 
O4 Mo2 O2 81.0(2) . . ? 
O3 Mo2 O2 75.8(2) 2_766 . ? 
O1 Mo2 O2 73.7(2) . . ? 
Mo2 O1 Mo1 121.0(2) . . ? 
Mo1 O2 Mo1 113.8(2) . 2_766 ? 
Mo1 O2 Mo2 93.02(13) . . ? 
Mo1 O2 Mo2 90.68(12) 2_766 . ? 
Mo2 O3 Mo1 119.7(2) 2_766 . ? 
C1 O4 Mo2 148.2(6) . . ? 
C5 N1 Mo1 171.3(6) . . ? 
C17 N2 Mo1 163.5(5) . . ? 
C29 N3 Mo2 176.7(6) . . ? 
O4 C1 C4 108.3(9) . . ? 
O4 C1 C2 109.8(9) . . ? 
C4 C1 C2 111.2(9) . . ? 
O4 C1 C3 106.4(8) . . ? 
C4 C1 C3 110.1(11) . . ? 
C2 C1 C3 110.9(10) . . ? 
N1 C5 C6 119.3(7) . . ? 
N1 C5 C10 119.4(9) . . ? 
C6 C5 C10 121.3(8) . . ? 
C7 C6 C5 115.8(9) . . ? 
C7 C6 C11 123.9(11) . . ? 
C5 C6 C11 120.3(8) . . ? 
C8 C7 C6 123.8(13) . . ? 
C7 C8 C9 120.1(11) . . ? 
C10 C9 C8 121.5(11) . . ? 
C9 C10 C5 117.5(11) . . ? 
C9 C10 C14 122.1(9) . . ? 
C5 C10 C14 120.4(8) . . ? 
C12 C11 C13 111.3(10) . . ? 
C12 C11 C6 110.3(8) . . ? 
C13 C11 C6 111.3(9) . . ? 
C16 C14 C10 113.2(9) . . ? 
C16 C14 C15 110.0(9) . . ? 
C10 C14 C15 113.8(9) . . ? 
N2 C17 C22 118.9(6) . . ? 
N2 C17 C18 118.7(7) . . ? 
C22 C17 C18 122.4(8) . . ? 
C19 C18 C17 116.1(8) . . ? 
C19 C18 C23 122.8(7) . . ? 
C17 C18 C23 121.0(7) . . ? 
C20 C19 C18 121.9(9) . . ? 
C19 C20 C21 119.8(9) . . ? 
C22 C21 C20 122.8(10) . . ? 
C21 C22 C17 116.7(8) . . ? 
C21 C22 C26 123.8(9) . . ? 
C17 C22 C26 119.5(8) . . ? 
C24 C23 C18 111.2(7) . . ? 
C24 C23 C25 111.5(8) . . ? 
C18 C23 C25 111.8(8) . . ? 
C28 C26 C22 112.1(9) . . ? 
C28 C26 C27 110.4(10) . . ? 
C22 C26 C27 114.2(9) . . ? 
C34 C29 C30 123.3(7) . . ? 
C34 C29 N3 118.7(7) . . ? 
C30 C29 N3 117.9(7) . . ? 
C31 C30 C29 114.9(9) . . ? 
C31 C30 C35 123.6(9) . . ? 
C29 C30 C35 121.2(8) . . ? 
C32 C31 C30 123.0(10) . . ? 
C31 C32 C33 120.4(9) . . ? 
C32 C33 C34 122.2(10) . . ? 
C33 C34 C29 116.2(8) . . ? 
C33 C34 C38 121.5(8) . . ? 
C29 C34 C38 122.3(7) . . ? 
C36 C35 C30 113.0(12) . . ? 
C36 C35 C37 108.2(13) . . ? 
C30 C35 C37 111.0(13) . . ? 
C40 C38 C39 113.5(10) . . ? 
C40 C38 C34 112.6(7) . . ? 
C39 C38 C34 110.2(9) . . ? 
C51 C52 C53 100.0(22) . . ? 
C52 C53 C54 100.5(21) . . ? 
C55 C54 C53 100.8(20) . . ? 
C54 C55 C56 100.6(22) . . ? 
C57 C56 C55 100.8(22) . . ? 

_refine_diff_density_max    1.024 
_refine_diff_density_min   -0.732 
_refine_diff_density_rms    0.099