# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1560


data_ccd76 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 

_chemical_name_common             
;
2B
; 

_publ_contact_author
;
J.M. Boncella
James.M. Boncella
Department of Chemistry
University of Florida
Gainesville FL 32611
;

_publ_contact_author_email 'boncella@chem.ufl.edu'


loop_
_publ_author_name


'T.M. Cameron'

'C.G. Ortiz'

'K.A. Abboud'

'J.M. Boncella'

'R. Tom Baker'

'B. L. Scott'

_publ_requested_journal 'Chemical Communications'


_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H40 Mo N4 Si2' 
_chemical_formula_weight          632.80 
 
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' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 
_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                    9.8565(5) 
_cell_length_b                    18.8443(8) 
_cell_length_c                    17.9089(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.6520(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      3218.2(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'rectangular block '
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.306 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1320 
_exptl_crystal_preparation        'crystallized from hexane'
_exptl_absorpt_coefficient_mu     0.509 
_exptl_absorpt_correction_type    'empirical (SADABS)' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       203(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6495 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0522 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.60 
_diffrn_reflns_theta_max          26.50 
_reflns_number_total              6495 
_reflns_number_gt                 5068 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.0242P)^2^+0.0000P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6495 
_refine_ls_number_parameters      352 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0647 
_refine_ls_R_factor_gt            0.0431 
_refine_ls_wR_factor_ref          0.0831 
_refine_ls_wR_factor_gt           0.0774 
_refine_ls_goodness_of_fit_ref    1.225 
_refine_ls_restrained_S_all       1.225 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mo1 Mo 0.31045(2) 0.004195(12) 0.282469(13) 0.02448(7) Uani 1 1 d . . . 
Si1 Si 0.45253(9) -0.16312(4) 0.31687(5) 0.03227(19) Uani 1 1 d . . . 
Si2 Si 0.00606(8) 0.04418(4) 0.33967(5) 0.0334(2) Uani 1 1 d . . . 
N1 N 0.3132(2) -0.10167(11) 0.28667(12) 0.0279(5) Uani 1 1 d . . . 
N2 N 0.1134(2) -0.00463(12) 0.29370(13) 0.0281(5) Uani 1 1 d . . . 
N3 N 0.4370(2) 0.04244(12) 0.35699(13) 0.0316(5) Uani 1 1 d . . . 
N4 N 0.2790(2) 0.06654(12) 0.19321(13) 0.0321(6) Uani 1 1 d . . . 
C1 C 0.1788(3) -0.11446(15) 0.24153(16) 0.0286(6) Uani 1 1 d . . . 
C2 C 0.1402(3) -0.17335(16) 0.19235(17) 0.0383(7) Uani 1 1 d . . . 
H2 H 0.2082 -0.2063 0.1883 0.046 Uiso 1 1 calc R . . 
C3 C 0.0049(4) -0.18295(18) 0.15047(19) 0.0508(9) Uani 1 1 d . . . 
H3 H -0.0191 -0.2232 0.1199 0.061 Uiso 1 1 calc R . . 
C4 C -0.0967(4) -0.1329(2) 0.1534(2) 0.0572(10) Uani 1 1 d . . . 
H4 H -0.1882 -0.1396 0.1241 0.069 Uiso 1 1 calc R . . 
C5 C -0.0645(3) -0.07397(18) 0.19856(18) 0.0446(8) Uani 1 1 d . . . 
H5 H -0.1338 -0.0405 0.1986 0.053 Uiso 1 1 calc R . . 
C6 C 0.0725(3) -0.06293(15) 0.24530(16) 0.0308(7) Uani 1 1 d . . . 
C7 C 0.5721(3) -0.12675(17) 0.40494(17) 0.0434(8) Uani 1 1 d . . . 
H7A H 0.5229 -0.1221 0.4446 0.065 Uiso 1 1 calc R . . 
H7B H 0.6053 -0.0810 0.3938 0.065 Uiso 1 1 calc R . . 
H7C H 0.6504 -0.1582 0.4222 0.065 Uiso 1 1 calc R . . 
C8 C 0.5509(3) -0.17137(19) 0.24173(19) 0.0536(9) Uani 1 1 d . . . 
H8A H 0.4903 -0.1902 0.1954 0.080 Uiso 1 1 calc R . . 
H8B H 0.6292 -0.2027 0.2596 0.080 Uiso 1 1 calc R . . 
H8C H 0.5841 -0.1255 0.2313 0.080 Uiso 1 1 calc R . . 
C9 C 0.3831(4) -0.25029(17) 0.3384(2) 0.0571(10) Uani 1 1 d . . . 
H9A H 0.3210 -0.2689 0.2924 0.086 Uiso 1 1 calc R . . 
H9B H 0.3329 -0.2443 0.3775 0.086 Uiso 1 1 calc R . . 
H9C H 0.4596 -0.2827 0.3566 0.086 Uiso 1 1 calc R . . 
C10 C -0.0940(4) -0.02042(19) 0.3832(2) 0.0569(10) Uani 1 1 d . . . 
H10A H -0.1547 -0.0477 0.3431 0.085 Uiso 1 1 calc R . . 
H10B H -0.1491 0.0047 0.4118 0.085 Uiso 1 1 calc R . . 
H10C H -0.0299 -0.0516 0.4173 0.085 Uiso 1 1 calc R . . 
C11 C 0.1259(3) 0.09879(17) 0.41444(18) 0.0478(9) Uani 1 1 d . . . 
H11A H 0.1758 0.1315 0.3900 0.072 Uiso 1 1 calc R . . 
H11B H 0.1915 0.0684 0.4487 0.072 Uiso 1 1 calc R . . 
H11C H 0.0723 0.1247 0.4433 0.072 Uiso 1 1 calc R . . 
C12 C -0.1195(3) 0.10463(18) 0.2742(2) 0.0530(9) Uani 1 1 d . . . 
H12A H -0.1823 0.0772 0.2351 0.080 Uiso 1 1 calc R . . 
H12B H -0.0686 0.1373 0.2504 0.080 Uiso 1 1 calc R . . 
H12C H -0.1722 0.1306 0.3035 0.080 Uiso 1 1 calc R . . 
C13 C 0.5369(3) 0.08944(15) 0.40113(16) 0.0308(7) Uani 1 1 d . . . 
C14 C 0.6310(3) 0.06546(16) 0.46762(17) 0.0391(7) Uani 1 1 d . . . 
H14 H 0.6269 0.0187 0.4834 0.047 Uiso 1 1 calc R . . 
C15 C 0.7307(3) 0.11101(19) 0.5105(2) 0.0502(9) Uani 1 1 d . . . 
H15 H 0.7936 0.0948 0.5551 0.060 Uiso 1 1 calc R . . 
C16 C 0.7371(4) 0.1794(2) 0.4875(2) 0.0557(10) Uani 1 1 d . . . 
H16 H 0.8054 0.2097 0.5160 0.067 Uiso 1 1 calc R . . 
C17 C 0.6434(4) 0.20411(19) 0.4225(2) 0.0596(10) Uani 1 1 d . . . 
H17 H 0.6474 0.2512 0.4077 0.072 Uiso 1 1 calc R . . 
C18 C 0.5430(4) 0.15927(17) 0.37870(19) 0.0472(8) Uani 1 1 d . . . 
H18 H 0.4800 0.1761 0.3345 0.057 Uiso 1 1 calc R . . 
C19 C 0.2284(3) 0.13118(15) 0.15883(16) 0.0309(6) Uani 1 1 d . . . 
C20 C 0.1544(3) 0.17656(16) 0.19454(19) 0.0401(8) Uani 1 1 d . . . 
H20 H 0.1415 0.1646 0.2427 0.048 Uiso 1 1 calc R . . 
C21 C 0.0994(3) 0.23919(17) 0.1602(2) 0.0496(9) Uani 1 1 d . . . 
H21 H 0.0492 0.2689 0.1849 0.060 Uiso 1 1 calc R . . 
C22 C 0.1188(3) 0.25787(18) 0.0890(2) 0.0526(9) Uani 1 1 d . . . 
H22 H 0.0812 0.3000 0.0655 0.063 Uiso 1 1 calc R . . 
C23 C 0.1936(4) 0.21413(18) 0.05325(19) 0.0491(9) Uani 1 1 d . . . 
H23 H 0.2077 0.2271 0.0057 0.059 Uiso 1 1 calc R . . 
C24 C 0.2488(3) 0.15056(16) 0.08704(17) 0.0386(7) Uani 1 1 d . . . 
H24 H 0.2990 0.1211 0.0621 0.046 Uiso 1 1 calc R . . 
C25 C 0.3274(3) -0.02811(16) 0.10761(17) 0.0342(7) Uani 1 1 d . . . 
C26 C 0.1847(3) -0.03703(17) 0.07379(18) 0.0430(8) Uani 1 1 d . . . 
H26 H 0.1198 -0.0134 0.0945 0.052 Uiso 1 1 calc R . . 
C27 C 0.1373(4) -0.0804(2) 0.0099(2) 0.0574(10) Uani 1 1 d . . . 
H27 H 0.0415 -0.0857 -0.0115 0.069 Uiso 1 1 calc R . . 
C28 C 0.2309(5) -0.1156(2) -0.0220(2) 0.0643(11) Uani 1 1 d . . . 
H28 H 0.1990 -0.1449 -0.0647 0.077 Uiso 1 1 calc R . . 
C29 C 0.3727(5) -0.1071(2) 0.0100(2) 0.0641(11) Uani 1 1 d . . . 
H29 H 0.4367 -0.1305 -0.0117 0.077 Uiso 1 1 calc R . . 
C30 C 0.4207(4) -0.06421(17) 0.07387(18) 0.0483(9) Uani 1 1 d . . . 
H30 H 0.5167 -0.0593 0.0948 0.058 Uiso 1 1 calc R . . 
C31 C 0.3784(3) 0.01954(15) 0.17565(16) 0.0308(7) Uani 1 1 d . . . 
C32 C 0.5276(3) 0.04680(17) 0.18876(18) 0.0444(8) Uani 1 1 d . . . 
H32A H 0.5496 0.0767 0.2336 0.067 Uiso 1 1 calc R . . 
H32B H 0.5361 0.0736 0.1445 0.067 Uiso 1 1 calc R . . 
H32C H 0.5913 0.0074 0.1964 0.067 Uiso 1 1 calc R . . 
 
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 0.02284(12) 0.02250(13) 0.02735(12) -0.00035(11) 0.00495(9) -0.00065(11) 
Si1 0.0327(5) 0.0256(4) 0.0357(5) -0.0025(4) 0.0034(4) 0.0041(3) 
Si2 0.0285(4) 0.0341(5) 0.0396(5) -0.0012(4) 0.0123(4) 0.0039(4) 
N1 0.0263(12) 0.0244(12) 0.0310(13) -0.0007(10) 0.0036(10) -0.0026(10) 
N2 0.0249(12) 0.0281(13) 0.0313(12) -0.0044(11) 0.0070(9) -0.0001(10) 
N3 0.0302(13) 0.0304(14) 0.0324(13) -0.0030(11) 0.0043(11) -0.0032(11) 
N4 0.0345(14) 0.0297(14) 0.0342(14) 0.0041(11) 0.0127(11) 0.0004(11) 
C1 0.0303(16) 0.0268(16) 0.0291(15) -0.0008(12) 0.0081(12) -0.0043(12) 
C2 0.0421(19) 0.0317(18) 0.0387(18) -0.0045(14) 0.0058(15) 0.0003(14) 
C3 0.050(2) 0.044(2) 0.051(2) -0.0177(17) -0.0010(17) -0.0114(17) 
C4 0.036(2) 0.067(3) 0.059(2) -0.021(2) -0.0058(17) -0.0086(18) 
C5 0.0289(17) 0.051(2) 0.050(2) -0.0108(16) 0.0022(15) 0.0013(15) 
C6 0.0279(16) 0.0331(17) 0.0318(16) -0.0034(13) 0.0083(12) -0.0053(13) 
C7 0.0367(18) 0.041(2) 0.047(2) -0.0060(15) -0.0005(15) 0.0087(15) 
C8 0.051(2) 0.060(2) 0.050(2) -0.0074(18) 0.0120(17) 0.0180(18) 
C9 0.060(2) 0.0301(19) 0.073(3) 0.0041(17) 0.002(2) -0.0014(17) 
C10 0.055(2) 0.059(2) 0.069(3) 0.0014(19) 0.037(2) -0.0030(18) 
C11 0.055(2) 0.045(2) 0.043(2) -0.0115(16) 0.0102(17) 0.0072(17) 
C12 0.0318(18) 0.048(2) 0.076(3) 0.0067(19) 0.0069(17) 0.0045(16) 
C13 0.0262(15) 0.0325(17) 0.0327(16) -0.0071(13) 0.0054(13) -0.0055(13) 
C14 0.0351(17) 0.0350(18) 0.0428(19) -0.0084(15) 0.0019(14) 0.0013(14) 
C15 0.0372(19) 0.055(2) 0.049(2) -0.0120(18) -0.0060(16) 0.0050(17) 
C16 0.040(2) 0.063(3) 0.060(2) -0.023(2) 0.0056(18) -0.0197(18) 
C17 0.073(3) 0.042(2) 0.060(2) -0.0061(18) 0.011(2) -0.0271(19) 
C18 0.058(2) 0.040(2) 0.0378(19) -0.0003(15) -0.0002(16) -0.0112(17) 
C19 0.0273(15) 0.0275(16) 0.0343(17) 0.0027(13) 0.0014(13) -0.0061(12) 
C20 0.0395(19) 0.0335(18) 0.048(2) 0.0067(15) 0.0120(15) -0.0015(14) 
C21 0.043(2) 0.036(2) 0.070(3) 0.0069(18) 0.0131(18) 0.0089(15) 
C22 0.042(2) 0.041(2) 0.063(2) 0.0226(18) -0.0068(17) -0.0012(16) 
C23 0.056(2) 0.045(2) 0.0393(19) 0.0126(16) -0.0016(17) -0.0132(17) 
C24 0.0399(18) 0.0360(18) 0.0358(18) 0.0016(14) 0.0023(14) -0.0078(14) 
C25 0.0406(18) 0.0329(17) 0.0310(16) 0.0085(13) 0.0128(14) -0.0022(13) 
C26 0.047(2) 0.043(2) 0.0369(18) 0.0047(15) 0.0073(15) -0.0033(16) 
C27 0.061(2) 0.055(2) 0.046(2) 0.0050(18) -0.0041(19) -0.013(2) 
C28 0.105(4) 0.046(2) 0.036(2) -0.0026(17) 0.007(2) -0.003(2) 
C29 0.100(3) 0.056(3) 0.045(2) -0.0044(19) 0.033(2) 0.009(2) 
C30 0.058(2) 0.050(2) 0.041(2) 0.0000(16) 0.0199(17) 0.0033(17) 
C31 0.0323(16) 0.0290(16) 0.0328(16) 0.0013(12) 0.0115(13) -0.0014(12) 
C32 0.0390(19) 0.047(2) 0.051(2) -0.0004(16) 0.0188(16) -0.0099(15) 
 
_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 N3 1.736(2) . ? 
Mo1 N4 1.944(2) . ? 
Mo1 N1 1.996(2) . ? 
Mo1 N2 2.009(2) . ? 
Mo1 C31 2.200(3) . ? 
Mo1 C1 2.596(3) . ? 
Mo1 C6 2.599(3) . ? 
Si1 N1 1.773(2) . ? 
Si1 C7 1.846(3) . ? 
Si1 C8 1.853(3) . ? 
Si1 C9 1.857(3) . ? 
Si2 N2 1.756(2) . ? 
Si2 C11 1.857(3) . ? 
Si2 C10 1.858(3) . ? 
Si2 C12 1.862(3) . ? 
N1 C1 1.388(3) . ? 
N2 C6 1.394(3) . ? 
N3 C13 1.409(3) . ? 
N4 C19 1.399(3) . ? 
N4 C31 1.414(3) . ? 
C1 C2 1.408(4) . ? 
C1 C6 1.442(4) . ? 
C2 C3 1.367(4) . ? 
C3 C4 1.386(5) . ? 
C4 C5 1.363(4) . ? 
C5 C6 1.413(4) . ? 
C13 C18 1.381(4) . ? 
C13 C14 1.387(4) . ? 
C14 C15 1.383(4) . ? 
C15 C16 1.360(5) . ? 
C16 C17 1.371(5) . ? 
C17 C18 1.384(4) . ? 
C19 C20 1.382(4) . ? 
C19 C24 1.399(4) . ? 
C20 C21 1.377(4) . ? 
C21 C22 1.382(5) . ? 
C22 C23 1.369(5) . ? 
C23 C24 1.389(4) . ? 
C25 C26 1.394(4) . ? 
C25 C30 1.398(4) . ? 
C25 C31 1.495(4) . ? 
C26 C27 1.389(4) . ? 
C27 C28 1.372(5) . ? 
C28 C29 1.380(5) . ? 
C29 C30 1.383(5) . ? 
C31 C32 1.518(4) . ? 
 
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 
N3 Mo1 N4 108.38(10) . . ? 
N3 Mo1 N1 112.68(10) . . ? 
N4 Mo1 N1 129.24(9) . . ? 
N3 Mo1 N2 118.83(10) . . ? 
N4 Mo1 N2 100.09(9) . . ? 
N1 Mo1 N2 85.28(9) . . ? 
N3 Mo1 C31 107.23(10) . . ? 
N4 Mo1 C31 39.29(9) . . ? 
N1 Mo1 C31 99.20(9) . . ? 
N2 Mo1 C31 127.77(10) . . ? 
N3 Mo1 C1 141.74(10) . . ? 
N4 Mo1 C1 108.90(9) . . ? 
N1 Mo1 C1 31.90(8) . . ? 
N2 Mo1 C1 61.98(8) . . ? 
C31 Mo1 C1 96.21(9) . . ? 
N3 Mo1 C6 145.62(10) . . ? 
N4 Mo1 C6 97.91(9) . . ? 
N1 Mo1 C6 61.71(9) . . ? 
N2 Mo1 C6 32.10(8) . . ? 
C31 Mo1 C6 107.15(9) . . ? 
C1 Mo1 C6 32.24(8) . . ? 
N1 Si1 C7 107.22(12) . . ? 
N1 Si1 C8 109.89(13) . . ? 
C7 Si1 C8 108.26(15) . . ? 
N1 Si1 C9 110.08(14) . . ? 
C7 Si1 C9 109.88(16) . . ? 
C8 Si1 C9 111.39(17) . . ? 
N2 Si2 C11 106.23(13) . . ? 
N2 Si2 C10 107.49(14) . . ? 
C11 Si2 C10 111.64(16) . . ? 
N2 Si2 C12 114.12(14) . . ? 
C11 Si2 C12 108.36(15) . . ? 
C10 Si2 C12 109.04(16) . . ? 
C1 N1 Si1 128.03(18) . . ? 
C1 N1 Mo1 98.61(16) . . ? 
Si1 N1 Mo1 131.78(12) . . ? 
C6 N2 Si2 126.17(18) . . ? 
C6 N2 Mo1 97.93(15) . . ? 
Si2 N2 Mo1 135.71(13) . . ? 
C13 N3 Mo1 163.0(2) . . ? 
C19 N4 C31 129.6(2) . . ? 
C19 N4 Mo1 148.6(2) . . ? 
C31 N4 Mo1 80.16(15) . . ? 
N1 C1 C2 124.6(3) . . ? 
N1 C1 C6 117.0(2) . . ? 
C2 C1 C6 118.4(3) . . ? 
N1 C1 Mo1 49.49(12) . . ? 
C2 C1 Mo1 153.1(2) . . ? 
C6 C1 Mo1 73.98(15) . . ? 
C3 C2 C1 121.3(3) . . ? 
C2 C3 C4 120.2(3) . . ? 
C5 C4 C3 120.9(3) . . ? 
C4 C5 C6 121.1(3) . . ? 
N2 C6 C5 124.6(3) . . ? 
N2 C6 C1 117.4(2) . . ? 
C5 C6 C1 118.0(3) . . ? 
N2 C6 Mo1 49.97(12) . . ? 
C5 C6 Mo1 152.7(2) . . ? 
C1 C6 Mo1 73.78(15) . . ? 
C18 C13 C14 119.4(3) . . ? 
C18 C13 N3 120.7(3) . . ? 
C14 C13 N3 119.8(3) . . ? 
C15 C14 C13 120.1(3) . . ? 
C16 C15 C14 120.1(3) . . ? 
C15 C16 C17 120.4(3) . . ? 
C16 C17 C18 120.4(3) . . ? 
C13 C18 C17 119.6(3) . . ? 
C20 C19 N4 120.4(3) . . ? 
C20 C19 C24 118.6(3) . . ? 
N4 C19 C24 120.9(3) . . ? 
C21 C20 C19 121.2(3) . . ? 
C20 C21 C22 120.0(3) . . ? 
C23 C22 C21 119.7(3) . . ? 
C22 C23 C24 120.9(3) . . ? 
C23 C24 C19 119.6(3) . . ? 
C26 C25 C30 117.1(3) . . ? 
C26 C25 C31 121.4(3) . . ? 
C30 C25 C31 121.5(3) . . ? 
C27 C26 C25 121.4(3) . . ? 
C28 C27 C26 120.4(4) . . ? 
C27 C28 C29 119.3(4) . . ? 
C28 C29 C30 120.7(4) . . ? 
C29 C30 C25 121.1(3) . . ? 
N4 C31 C25 116.6(2) . . ? 
N4 C31 C32 116.9(2) . . ? 
C25 C31 C32 116.2(2) . . ? 
N4 C31 Mo1 60.55(13) . . ? 
C25 C31 Mo1 121.09(18) . . ? 
C32 C31 Mo1 113.95(19) . . ? 
 
_diffrn_measured_fraction_theta_max    0.972 
_diffrn_reflns_theta_full              26.50 
_diffrn_measured_fraction_theta_full   0.972 
_refine_diff_density_max    0.348 
_refine_diff_density_min   -0.404 
_refine_diff_density_rms    0.065 

#===END


data_tm01 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C38 H53 Mo N5 O2 Si2' 
_chemical_formula_weight          763.97 
  
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' 
 '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' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    9.9600(5) 
_cell_length_b                    19.0705(9) 
_cell_length_c                    10.2628(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.351(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      1933.3(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        Plates 
_exptl_crystal_colour             'Bluish gree' 
_exptl_crystal_size_max           0.27 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.312 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              804 
_exptl_absorpt_coefficient_mu     0.440 
_exptl_absorpt_correction_type    integration 
_exptl_absorpt_correction_T_min   0.9226 
_exptl_absorpt_correction_T_max   0.9732 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13886 
_diffrn_reflns_av_R_equivalents   0.0437 
_diffrn_reflns_av_sigmaI/netI     0.0709 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              8413 
_reflns_number_gt                 7057 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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^)+(0.0226P)^2^+1.2111P] 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     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0003(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.08(3) 
_refine_ls_number_reflns          8413 
_refine_ls_number_parameters      434 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0608 
_refine_ls_R_factor_gt            0.0420 
_refine_ls_wR_factor_ref          0.0843 
_refine_ls_wR_factor_gt           0.0775 
_refine_ls_goodness_of_fit_ref    1.021 
_refine_ls_restrained_S_all       1.021 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mo Mo 0.32474(3) 0.401922(16) 0.01426(3) 0.01874(8) Uani 1 1 d . . . 
Si1 Si 0.22168(11) 0.57245(6) -0.03677(11) 0.0257(2) Uani 1 1 d . . . 
Si2 Si 0.55715(11) 0.36854(6) -0.19033(11) 0.0264(2) Uani 1 1 d . . . 
O1 O 0.2498(3) 0.64765(14) 0.5221(3) 0.0348(7) Uani 1 1 d . . . 
O2 O 0.2555(4) 0.04468(15) 0.3408(3) 0.0483(9) Uani 1 1 d . . . 
N1 N 0.2252(3) 0.37065(17) -0.1271(3) 0.0237(7) Uani 1 1 d . . . 
N2 N 0.3413(3) 0.50688(15) 0.0135(3) 0.0231(7) Uani 1 1 d . . . 
N3 N 0.5105(3) 0.41101(19) -0.0534(3) 0.0215(7) Uani 1 1 d . . . 
N4 N 0.1806(3) 0.38618(14) 0.1294(3) 0.0217(8) Uani 1 1 d . . . 
N5 N 0.4277(3) 0.35589(15) 0.1741(3) 0.0198(7) Uani 1 1 d . . . 
C1 C 0.1466(4) 0.3311(2) -0.2232(4) 0.0238(8) Uani 1 1 d . . . 
C2 C 0.0895(4) 0.3637(2) -0.3383(4) 0.0283(9) Uani 1 1 d . . . 
H2A H 0.1040 0.4123 -0.3512 0.034 Uiso 1 1 calc R . . 
C3 C 0.0112(4) 0.3250(3) -0.4345(4) 0.0363(11) Uani 1 1 d . . . 
H3A H -0.0277 0.3473 -0.5131 0.044 Uiso 1 1 calc R . . 
C4 C -0.0102(5) 0.2550(3) -0.4168(5) 0.0417(12) Uani 1 1 d . . . 
H4A H -0.0634 0.2289 -0.4833 0.050 Uiso 1 1 calc R . . 
C5 C 0.0454(5) 0.2223(2) -0.3029(5) 0.0412(12) Uani 1 1 d . . . 
H5A H 0.0303 0.1736 -0.2913 0.049 Uiso 1 1 calc R . . 
C6 C 0.1231(5) 0.2598(2) -0.2052(5) 0.0327(10) Uani 1 1 d . . . 
H6A H 0.1602 0.2371 -0.1264 0.039 Uiso 1 1 calc R . . 
C7 C 0.4799(4) 0.52092(18) 0.0475(4) 0.0236(8) Uani 1 1 d . . . 
C8 C 0.5718(4) 0.47100(19) 0.0097(4) 0.0224(8) Uani 1 1 d . . . 
C9 C 0.7107(4) 0.4825(2) 0.0406(4) 0.0283(9) Uani 1 1 d . . . 
H9A H 0.7731 0.4494 0.0138 0.034 Uiso 1 1 calc R . . 
C10 C 0.7578(4) 0.5414(2) 0.1096(4) 0.0348(10) Uani 1 1 d . . . 
H10A H 0.8526 0.5482 0.1307 0.042 Uiso 1 1 calc R . . 
C11 C 0.6690(4) 0.5907(2) 0.1485(4) 0.0315(10) Uani 1 1 d . . . 
H11A H 0.7028 0.6312 0.1956 0.038 Uiso 1 1 calc R . . 
C12 C 0.5309(4) 0.5807(2) 0.1187(4) 0.0279(9) Uani 1 1 d . . . 
H12A H 0.4700 0.6143 0.1462 0.033 Uiso 1 1 calc R . . 
C13 C 0.3018(5) 0.6374(3) -0.1370(6) 0.0522(14) Uani 1 1 d . . . 
H13A H 0.3800 0.6586 -0.0837 0.078 Uiso 1 1 calc R . . 
H13B H 0.2360 0.6741 -0.1671 0.078 Uiso 1 1 calc R . . 
H13C H 0.3317 0.6140 -0.2133 0.078 Uiso 1 1 calc R . . 
C14 C 0.1606(5) 0.6173(3) 0.1049(5) 0.0480(13) Uani 1 1 d . . . 
H14A H 0.2374 0.6386 0.1599 0.072 Uiso 1 1 calc R . . 
H14B H 0.1167 0.5830 0.1568 0.072 Uiso 1 1 calc R . . 
H14C H 0.0954 0.6538 0.0727 0.072 Uiso 1 1 calc R . . 
C15 C 0.0744(5) 0.5328(3) -0.1383(7) 0.0619(17) Uani 1 1 d . . . 
H15A H 0.1047 0.5088 -0.2138 0.093 Uiso 1 1 calc R . . 
H15B H 0.0095 0.5697 -0.1694 0.093 Uiso 1 1 calc R . . 
H15C H 0.0308 0.4989 -0.0854 0.093 Uiso 1 1 calc R . . 
C16 C 0.7426(4) 0.3694(3) -0.2036(5) 0.0433(12) Uani 1 1 d . . . 
H16A H 0.7918 0.3467 -0.1261 0.065 Uiso 1 1 calc R . . 
H16B H 0.7737 0.4180 -0.2086 0.065 Uiso 1 1 calc R . . 
H16C H 0.7596 0.3440 -0.2829 0.065 Uiso 1 1 calc R . . 
C17 C 0.5049(5) 0.2752(2) -0.1812(5) 0.0440(12) Uani 1 1 d . . . 
H17A H 0.5528 0.2536 -0.1019 0.066 Uiso 1 1 calc R . . 
H17B H 0.5272 0.2500 -0.2589 0.066 Uiso 1 1 calc R . . 
H17C H 0.4070 0.2727 -0.1781 0.066 Uiso 1 1 calc R . . 
C18 C 0.4701(4) 0.4118(3) -0.3378(4) 0.0431(13) Uani 1 1 d . . . 
H18A H 0.4996 0.4607 -0.3399 0.065 Uiso 1 1 calc R . . 
H18B H 0.3720 0.4101 -0.3357 0.065 Uiso 1 1 calc R . . 
H18C H 0.4922 0.3874 -0.4165 0.065 Uiso 1 1 calc R . . 
C19 C 0.2241(4) 0.38086(17) 0.2721(4) 0.0214(8) Uani 1 1 d . . . 
H19A H 0.1539 0.3538 0.3124 0.026 Uiso 1 1 calc R . . 
C20 C 0.2381(4) 0.4528(2) 0.3372(4) 0.0218(8) Uani 1 1 d . . . 
C21 C 0.1265(4) 0.4812(2) 0.3894(4) 0.0289(9) Uani 1 1 d . . . 
H21A H 0.0441 0.4556 0.3825 0.035 Uiso 1 1 calc R . . 
C22 C 0.1342(4) 0.5458(2) 0.4505(4) 0.0332(10) Uani 1 1 d . . . 
H22A H 0.0578 0.5640 0.4859 0.040 Uiso 1 1 calc R . . 
C23 C 0.2529(4) 0.5843(2) 0.4603(4) 0.0253(9) Uani 1 1 d . . . 
C24 C 0.3638(4) 0.5572(2) 0.4102(4) 0.0252(9) Uani 1 1 d . . . 
H24A H 0.4462 0.5828 0.4176 0.030 Uiso 1 1 calc R . . 
C25 C 0.3544(4) 0.4923(2) 0.3488(4) 0.0258(9) Uani 1 1 d . . . 
H25A H 0.4311 0.4745 0.3135 0.031 Uiso 1 1 calc R . . 
C26 C 0.3683(5) 0.6900(2) 0.5303(5) 0.0430(12) Uani 1 1 d . . . 
H26A H 0.3531 0.7337 0.5765 0.065 Uiso 1 1 calc R . . 
H26B H 0.3887 0.7009 0.4416 0.065 Uiso 1 1 calc R . . 
H26C H 0.4446 0.6646 0.5785 0.065 Uiso 1 1 calc R . . 
C27 C 0.0346(4) 0.3738(2) 0.0920(4) 0.0312(9) Uani 1 1 d . . . 
H27A H 0.0115 0.3845 -0.0027 0.037 Uiso 1 1 calc R . . 
H27B H -0.0167 0.4068 0.1415 0.037 Uiso 1 1 calc R . . 
C28 C -0.0113(5) 0.2990(3) 0.1172(5) 0.0455(12) Uani 1 1 d . . . 
H28A H -0.1089 0.2949 0.0900 0.068 Uiso 1 1 calc R . . 
H28B H 0.0088 0.2883 0.2111 0.068 Uiso 1 1 calc R . . 
H28C H 0.0370 0.2660 0.0667 0.068 Uiso 1 1 calc R . . 
C29 C 0.3551(4) 0.33702(19) 0.2848(4) 0.0225(8) Uani 1 1 d . . . 
H29A H 0.4124 0.3521 0.3673 0.027 Uiso 1 1 calc R . . 
C30 C 0.3266(4) 0.25891(19) 0.2974(4) 0.0218(8) Uani 1 1 d . . . 
C31 C 0.2954(5) 0.2328(2) 0.4175(5) 0.0303(10) Uani 1 1 d . . . 
H31A H 0.2928 0.2642 0.4890 0.036 Uiso 1 1 calc R . . 
C32 C 0.2680(5) 0.1622(2) 0.4349(5) 0.0356(11) Uani 1 1 d . . . 
H32A H 0.2444 0.1460 0.5165 0.043 Uiso 1 1 calc R . . 
C33 C 0.2755(4) 0.1158(2) 0.3331(5) 0.0335(10) Uani 1 1 d . . . 
C34 C 0.3046(5) 0.1406(2) 0.2127(4) 0.0336(10) Uani 1 1 d . . . 
H34A H 0.3081 0.1089 0.1418 0.040 Uiso 1 1 calc R . . 
C35 C 0.3285(4) 0.2111(2) 0.1956(4) 0.0310(10) Uani 1 1 d . . . 
H35A H 0.3468 0.2273 0.1121 0.037 Uiso 1 1 calc R . . 
C36 C 0.2392(5) 0.0163(2) 0.4658(5) 0.0492(14) Uani 1 1 d . . . 
H36A H 0.2259 -0.0345 0.4580 0.074 Uiso 1 1 calc R . . 
H36B H 0.1602 0.0377 0.4978 0.074 Uiso 1 1 calc R . . 
H36C H 0.3203 0.0261 0.5278 0.074 Uiso 1 1 calc R . . 
C37 C 0.5691(4) 0.3309(2) 0.1953(4) 0.0240(8) Uani 1 1 d . . . 
H37A H 0.6076 0.3339 0.1112 0.029 Uiso 1 1 calc R . . 
H37B H 0.5694 0.2809 0.2214 0.029 Uiso 1 1 calc R . . 
C38 C 0.6602(4) 0.3720(2) 0.3002(4) 0.0303(9) Uani 1 1 d . . . 
H38A H 0.7520 0.3526 0.3089 0.046 Uiso 1 1 calc R . . 
H38B H 0.6243 0.3683 0.3845 0.046 Uiso 1 1 calc R . . 
H38C H 0.6626 0.4214 0.2742 0.046 Uiso 1 1 calc R . . 
  
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 0.01977(14) 0.01784(13) 0.01805(13) 0.00002(18) 0.00026(10) 0.00071(18) 
Si1 0.0268(6) 0.0224(5) 0.0277(6) 0.0032(5) 0.0021(5) 0.0042(5) 
Si2 0.0279(6) 0.0285(5) 0.0232(6) -0.0025(5) 0.0050(5) 0.0014(5) 
O1 0.0338(18) 0.0271(15) 0.0421(19) -0.0117(14) -0.0010(14) 0.0052(13) 
O2 0.063(2) 0.0239(16) 0.056(2) 0.0110(15) 0.0015(18) -0.0090(15) 
N1 0.0245(18) 0.0260(15) 0.0199(17) -0.0003(14) 0.0008(14) 0.0002(14) 
N2 0.0217(18) 0.0201(15) 0.0268(17) -0.0006(14) 0.0004(14) -0.0006(13) 
N3 0.0233(15) 0.0204(19) 0.0213(14) -0.0016(15) 0.0045(11) 0.0019(15) 
N4 0.0209(15) 0.024(2) 0.0189(15) 0.0002(12) -0.0011(12) 0.0002(12) 
N5 0.0200(16) 0.0218(16) 0.0174(16) 0.0001(12) 0.0017(13) 0.0015(13) 
C1 0.023(2) 0.029(2) 0.019(2) -0.0042(16) 0.0012(16) -0.0025(16) 
C2 0.030(2) 0.029(2) 0.026(2) -0.0024(18) 0.0023(18) -0.0027(18) 
C3 0.027(2) 0.057(3) 0.023(2) -0.007(2) -0.0060(18) 0.000(2) 
C4 0.031(3) 0.055(3) 0.040(3) -0.019(2) 0.008(2) -0.016(2) 
C5 0.054(3) 0.032(2) 0.039(3) -0.010(2) 0.014(2) -0.018(2) 
C6 0.037(3) 0.028(2) 0.035(3) -0.0012(19) 0.011(2) -0.0081(19) 
C7 0.029(2) 0.0190(18) 0.023(2) 0.0006(15) 0.0014(17) -0.0022(16) 
C8 0.026(2) 0.0231(19) 0.0177(19) 0.0034(15) 0.0036(16) 0.0009(16) 
C9 0.024(2) 0.032(2) 0.029(2) -0.0012(18) 0.0047(17) 0.0032(17) 
C10 0.027(2) 0.041(2) 0.035(3) 0.001(2) -0.0026(19) -0.0063(19) 
C11 0.036(2) 0.029(2) 0.029(2) -0.0036(18) -0.0009(19) -0.0108(18) 
C12 0.033(2) 0.0217(19) 0.029(2) -0.0011(17) 0.0032(18) -0.0004(17) 
C13 0.051(3) 0.052(3) 0.055(3) 0.022(3) 0.010(3) 0.005(3) 
C14 0.055(3) 0.049(3) 0.041(3) 0.005(2) 0.012(2) 0.029(3) 
C15 0.043(3) 0.041(3) 0.092(5) -0.005(3) -0.028(3) 0.016(2) 
C16 0.034(3) 0.057(3) 0.041(3) -0.011(2) 0.010(2) 0.004(2) 
C17 0.051(3) 0.034(2) 0.050(3) -0.012(2) 0.014(2) 0.001(2) 
C18 0.040(2) 0.065(4) 0.023(2) 0.007(3) 0.0027(17) 0.002(3) 
C19 0.024(2) 0.020(2) 0.0200(19) 0.0006(14) 0.0028(15) 0.0011(14) 
C20 0.029(2) 0.0196(18) 0.0163(19) 0.0018(16) -0.0007(16) 0.0026(17) 
C21 0.027(2) 0.027(2) 0.033(2) 0.0004(18) 0.0051(18) 0.0011(17) 
C22 0.031(2) 0.029(2) 0.041(3) -0.0069(19) 0.011(2) 0.0073(18) 
C23 0.031(2) 0.024(2) 0.021(2) -0.0016(17) 0.0006(17) 0.0052(17) 
C24 0.028(2) 0.023(2) 0.025(2) -0.0025(16) 0.0026(19) 0.0013(17) 
C25 0.027(2) 0.028(2) 0.023(2) 0.0003(18) 0.0042(17) 0.0060(17) 
C26 0.052(3) 0.029(2) 0.049(3) -0.013(2) 0.008(2) -0.005(2) 
C27 0.021(2) 0.044(2) 0.028(2) -0.0005(18) 0.0010(17) -0.0027(18) 
C28 0.034(3) 0.056(3) 0.046(3) -0.002(2) 0.004(2) -0.017(2) 
C29 0.023(2) 0.0220(19) 0.022(2) 0.0009(16) 0.0012(16) 0.0017(16) 
C30 0.0179(19) 0.0219(19) 0.025(2) 0.0033(16) 0.0017(16) 0.0015(15) 
C31 0.038(3) 0.024(2) 0.031(3) 0.0048(18) 0.012(2) 0.006(2) 
C32 0.039(3) 0.031(2) 0.039(3) 0.013(2) 0.013(2) 0.0050(19) 
C33 0.026(2) 0.023(2) 0.051(3) 0.006(2) 0.002(2) -0.0019(17) 
C34 0.044(3) 0.023(2) 0.031(2) -0.0049(18) -0.003(2) -0.0011(19) 
C35 0.039(3) 0.026(2) 0.026(2) 0.0008(18) -0.0027(19) 0.0001(18) 
C36 0.051(3) 0.033(3) 0.068(4) 0.016(2) 0.023(3) -0.001(2) 
C37 0.026(2) 0.0242(19) 0.022(2) 0.0034(16) 0.0038(16) 0.0036(16) 
C38 0.024(2) 0.041(2) 0.026(2) 0.0013(18) -0.0004(17) 0.0020(18) 
  
_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 N1 1.754(3) . ? 
Mo N4 1.996(3) . ? 
Mo N2 2.008(3) . ? 
Mo N5 2.021(3) . ? 
Mo N3 2.065(3) . ? 
Si1 N2 1.758(3) . ? 
Si1 C15 1.849(5) . ? 
Si1 C14 1.855(5) . ? 
Si1 C13 1.855(5) . ? 
Si2 N3 1.736(3) . ? 
Si2 C18 1.840(4) . ? 
Si2 C17 1.861(5) . ? 
Si2 C16 1.870(4) . ? 
O1 C23 1.367(5) . ? 
O1 C26 1.424(5) . ? 
O2 C33 1.375(5) . ? 
O2 C36 1.421(6) . ? 
N1 C1 1.399(5) . ? 
N2 C7 1.406(5) . ? 
N3 C8 1.414(5) . ? 
N4 C27 1.475(5) . ? 
N4 C19 1.476(5) . ? 
N5 C29 1.468(5) . ? 
N5 C37 1.476(5) . ? 
C1 C2 1.391(5) . ? 
C1 C6 1.397(6) . ? 
C2 C3 1.389(6) . ? 
C3 C4 1.368(7) . ? 
C4 C5 1.377(7) . ? 
C5 C6 1.384(6) . ? 
C7 C8 1.409(5) . ? 
C7 C12 1.413(5) . ? 
C8 C9 1.397(5) . ? 
C9 C10 1.378(6) . ? 
C10 C11 1.385(6) . ? 
C11 C12 1.384(6) . ? 
C19 C20 1.524(5) . ? 
C19 C29 1.541(5) . ? 
C20 C25 1.374(6) . ? 
C20 C21 1.403(5) . ? 
C21 C22 1.380(6) . ? 
C22 C23 1.384(6) . ? 
C23 C24 1.377(6) . ? 
C24 C25 1.387(6) . ? 
C27 C28 1.529(6) . ? 
C29 C30 1.525(5) . ? 
C30 C35 1.390(5) . ? 
C30 C31 1.400(6) . ? 
C31 C32 1.389(6) . ? 
C32 C33 1.378(6) . ? 
C33 C34 1.387(6) . ? 
C34 C35 1.380(5) . ? 
C37 C38 1.532(5) . ? 
  
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 Mo N4 93.75(13) . . ? 
N1 Mo N2 111.94(14) . . ? 
N4 Mo N2 102.59(12) . . ? 
N1 Mo N5 134.30(13) . . ? 
N4 Mo N5 77.46(12) . . ? 
N2 Mo N5 113.75(13) . . ? 
N1 Mo N3 100.74(13) . . ? 
N4 Mo N3 162.79(11) . . ? 
N2 Mo N3 80.65(14) . . ? 
N5 Mo N3 85.75(12) . . ? 
N2 Si1 C15 109.49(19) . . ? 
N2 Si1 C14 112.06(19) . . ? 
C15 Si1 C14 108.3(3) . . ? 
N2 Si1 C13 108.3(2) . . ? 
C15 Si1 C13 109.1(3) . . ? 
C14 Si1 C13 109.5(2) . . ? 
N3 Si2 C18 108.1(2) . . ? 
N3 Si2 C17 107.5(2) . . ? 
C18 Si2 C17 111.4(3) . . ? 
N3 Si2 C16 115.08(18) . . ? 
C18 Si2 C16 107.6(2) . . ? 
C17 Si2 C16 107.3(2) . . ? 
C23 O1 C26 117.5(3) . . ? 
C33 O2 C36 117.5(4) . . ? 
C1 N1 Mo 166.6(3) . . ? 
C7 N2 Si1 123.0(2) . . ? 
C7 N2 Mo 105.5(2) . . ? 
Si1 N2 Mo 131.07(18) . . ? 
C8 N3 Si2 127.1(2) . . ? 
C8 N3 Mo 105.5(2) . . ? 
Si2 N3 Mo 125.25(18) . . ? 
C27 N4 C19 113.7(3) . . ? 
C27 N4 Mo 129.0(2) . . ? 
C19 N4 Mo 117.1(2) . . ? 
C29 N5 C37 111.2(3) . . ? 
C29 N5 Mo 119.1(2) . . ? 
C37 N5 Mo 129.5(2) . . ? 
C2 C1 C6 119.3(4) . . ? 
C2 C1 N1 119.3(4) . . ? 
C6 C1 N1 121.3(4) . . ? 
C3 C2 C1 119.9(4) . . ? 
C4 C3 C2 120.5(4) . . ? 
C3 C4 C5 120.2(4) . . ? 
C4 C5 C6 120.5(4) . . ? 
C5 C6 C1 119.7(4) . . ? 
N2 C7 C8 117.0(3) . . ? 
N2 C7 C12 124.0(3) . . ? 
C8 C7 C12 119.0(4) . . ? 
C9 C8 C7 119.4(4) . . ? 
C9 C8 N3 126.0(3) . . ? 
C7 C8 N3 114.6(3) . . ? 
C10 C9 C8 120.4(4) . . ? 
C9 C10 C11 120.9(4) . . ? 
C12 C11 C10 119.7(4) . . ? 
C11 C12 C7 120.5(4) . . ? 
N4 C19 C20 111.8(3) . . ? 
N4 C19 C29 105.0(3) . . ? 
C20 C19 C29 115.0(3) . . ? 
C25 C20 C21 117.1(4) . . ? 
C25 C20 C19 124.0(3) . . ? 
C21 C20 C19 118.9(4) . . ? 
C22 C21 C20 121.2(4) . . ? 
C21 C22 C23 120.3(4) . . ? 
O1 C23 C24 124.9(4) . . ? 
O1 C23 C22 115.6(4) . . ? 
C24 C23 C22 119.5(4) . . ? 
C23 C24 C25 119.6(4) . . ? 
C20 C25 C24 122.4(4) . . ? 
N4 C27 C28 114.2(4) . . ? 
N5 C29 C30 114.9(3) . . ? 
N5 C29 C19 107.3(3) . . ? 
C30 C29 C19 111.9(3) . . ? 
C35 C30 C31 117.0(4) . . ? 
C35 C30 C29 123.8(3) . . ? 
C31 C30 C29 119.2(3) . . ? 
C32 C31 C30 121.8(4) . . ? 
C33 C32 C31 119.6(4) . . ? 
O2 C33 C32 124.5(4) . . ? 
O2 C33 C34 115.8(4) . . ? 
C32 C33 C34 119.6(4) . . ? 
C35 C34 C33 120.3(4) . . ? 
C34 C35 C30 121.6(4) . . ? 
N5 C37 C38 114.0(3) . . ? 
  
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 
N4 Mo N1 C1 -62.3(12) . . . . ? 
N2 Mo N1 C1 -167.4(12) . . . . ? 
N5 Mo N1 C1 13.9(13) . . . . ? 
N3 Mo N1 C1 108.4(12) . . . . ? 
C15 Si1 N2 C7 155.5(4) . . . . ? 
C14 Si1 N2 C7 -84.3(4) . . . . ? 
C13 Si1 N2 C7 36.6(4) . . . . ? 
C15 Si1 N2 Mo -15.7(4) . . . . ? 
C14 Si1 N2 Mo 104.4(3) . . . . ? 
C13 Si1 N2 Mo -134.6(3) . . . . ? 
N1 Mo N2 C7 -132.5(2) . . . . ? 
N4 Mo N2 C7 128.2(2) . . . . ? 
N5 Mo N2 C7 46.5(3) . . . . ? 
N3 Mo N2 C7 -34.6(2) . . . . ? 
N1 Mo N2 Si1 39.9(3) . . . . ? 
N4 Mo N2 Si1 -59.4(3) . . . . ? 
N5 Mo N2 Si1 -141.1(2) . . . . ? 
N3 Mo N2 Si1 137.8(3) . . . . ? 
C18 Si2 N3 C8 -86.8(4) . . . . ? 
C17 Si2 N3 C8 152.9(3) . . . . ? 
C16 Si2 N3 C8 33.5(4) . . . . ? 
C18 Si2 N3 Mo 74.1(3) . . . . ? 
C17 Si2 N3 Mo -46.2(3) . . . . ? 
C16 Si2 N3 Mo -165.7(2) . . . . ? 
N1 Mo N3 C8 144.3(2) . . . . ? 
N4 Mo N3 C8 -68.8(6) . . . . ? 
N2 Mo N3 C8 33.6(2) . . . . ? 
N5 Mo N3 C8 -81.3(2) . . . . ? 
N1 Mo N3 Si2 -19.9(2) . . . . ? 
N4 Mo N3 Si2 127.0(4) . . . . ? 
N2 Mo N3 Si2 -130.7(2) . . . . ? 
N5 Mo N3 Si2 114.4(2) . . . . ? 
N1 Mo N4 C27 -15.9(3) . . . . ? 
N2 Mo N4 C27 97.6(3) . . . . ? 
N5 Mo N4 C27 -150.5(3) . . . . ? 
N3 Mo N4 C27 -163.3(4) . . . . ? 
N1 Mo N4 C19 159.2(2) . . . . ? 
N2 Mo N4 C19 -87.3(2) . . . . ? 
N5 Mo N4 C19 24.6(2) . . . . ? 
N3 Mo N4 C19 11.8(6) . . . . ? 
N1 Mo N5 C29 -84.1(3) . . . . ? 
N4 Mo N5 C29 -1.2(2) . . . . ? 
N2 Mo N5 C29 97.2(3) . . . . ? 
N3 Mo N5 C29 175.1(3) . . . . ? 
N1 Mo N5 C37 89.6(3) . . . . ? 
N4 Mo N5 C37 172.5(3) . . . . ? 
N2 Mo N5 C37 -89.1(3) . . . . ? 
N3 Mo N5 C37 -11.3(3) . . . . ? 
Mo N1 C1 C2 175.5(10) . . . . ? 
Mo N1 C1 C6 -3.9(15) . . . . ? 
C6 C1 C2 C3 -0.7(6) . . . . ? 
N1 C1 C2 C3 180.0(4) . . . . ? 
C1 C2 C3 C4 0.0(7) . . . . ? 
C2 C3 C4 C5 0.3(7) . . . . ? 
C3 C4 C5 C6 0.1(7) . . . . ? 
C4 C5 C6 C1 -0.8(7) . . . . ? 
C2 C1 C6 C5 1.1(6) . . . . ? 
N1 C1 C6 C5 -179.6(4) . . . . ? 
Si1 N2 C7 C8 -142.4(3) . . . . ? 
Mo N2 C7 C8 30.8(4) . . . . ? 
Si1 N2 C7 C12 38.9(5) . . . . ? 
Mo N2 C7 C12 -147.9(3) . . . . ? 
N2 C7 C8 C9 179.8(3) . . . . ? 
C12 C7 C8 C9 -1.4(5) . . . . ? 
N2 C7 C8 N3 -2.7(5) . . . . ? 
C12 C7 C8 N3 176.1(3) . . . . ? 
Si2 N3 C8 C9 -44.8(5) . . . . ? 
Mo N3 C8 C9 151.4(3) . . . . ? 
Si2 N3 C8 C7 137.9(3) . . . . ? 
Mo N3 C8 C7 -26.0(4) . . . . ? 
C7 C8 C9 C10 1.2(6) . . . . ? 
N3 C8 C9 C10 -176.0(4) . . . . ? 
C8 C9 C10 C11 -0.7(6) . . . . ? 
C9 C10 C11 C12 0.4(6) . . . . ? 
C10 C11 C12 C7 -0.6(6) . . . . ? 
N2 C7 C12 C11 179.9(4) . . . . ? 
C8 C7 C12 C11 1.2(6) . . . . ? 
C27 N4 C19 C20 -99.5(4) . . . . ? 
Mo N4 C19 C20 84.6(3) . . . . ? 
C27 N4 C19 C29 135.2(3) . . . . ? 
Mo N4 C19 C29 -40.7(3) . . . . ? 
N4 C19 C20 C25 -88.3(4) . . . . ? 
C29 C19 C20 C25 31.3(5) . . . . ? 
N4 C19 C20 C21 91.9(4) . . . . ? 
C29 C19 C20 C21 -148.5(4) . . . . ? 
C25 C20 C21 C22 -0.5(6) . . . . ? 
C19 C20 C21 C22 179.3(4) . . . . ? 
C20 C21 C22 C23 0.6(7) . . . . ? 
C26 O1 C23 C24 2.8(6) . . . . ? 
C26 O1 C23 C22 -177.9(4) . . . . ? 
C21 C22 C23 O1 179.8(4) . . . . ? 
C21 C22 C23 C24 -0.8(6) . . . . ? 
O1 C23 C24 C25 -179.7(4) . . . . ? 
C22 C23 C24 C25 1.0(6) . . . . ? 
C21 C20 C25 C24 0.6(6) . . . . ? 
C19 C20 C25 C24 -179.2(4) . . . . ? 
C23 C24 C25 C20 -0.9(6) . . . . ? 
C19 N4 C27 C28 -65.9(4) . . . . ? 
Mo N4 C27 C28 109.4(4) . . . . ? 
C37 N5 C29 C30 -69.5(4) . . . . ? 
Mo N5 C29 C30 105.2(3) . . . . ? 
C37 N5 C29 C19 165.4(3) . . . . ? 
Mo N5 C29 C19 -19.8(4) . . . . ? 
N4 C19 C29 N5 35.5(4) . . . . ? 
C20 C19 C29 N5 -87.8(4) . . . . ? 
N4 C19 C29 C30 -91.3(4) . . . . ? 
C20 C19 C29 C30 145.4(3) . . . . ? 
N5 C29 C30 C35 -19.3(5) . . . . ? 
C19 C29 C30 C35 103.4(4) . . . . ? 
N5 C29 C30 C31 161.3(4) . . . . ? 
C19 C29 C30 C31 -76.1(5) . . . . ? 
C35 C30 C31 C32 0.3(6) . . . . ? 
C29 C30 C31 C32 179.8(4) . . . . ? 
C30 C31 C32 C33 1.9(7) . . . . ? 
C36 O2 C33 C32 -6.4(7) . . . . ? 
C36 O2 C33 C34 173.7(4) . . . . ? 
C31 C32 C33 O2 177.5(4) . . . . ? 
C31 C32 C33 C34 -2.7(7) . . . . ? 
O2 C33 C34 C35 -178.9(4) . . . . ? 
C32 C33 C34 C35 1.2(7) . . . . ? 
C33 C34 C35 C30 1.1(7) . . . . ? 
C31 C30 C35 C34 -1.8(6) . . . . ? 
C29 C30 C35 C34 178.7(4) . . . . ? 
C29 N5 C37 C38 -72.3(4) . . . . ? 
Mo N5 C37 C38 113.7(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.345 
_refine_diff_density_min   -0.413 
_refine_diff_density_rms    0.071