# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 182/1881 data_2d #[Mo(NPh)(?6-m-xylene)(o-(Me3SiN)2C6H4)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H37 Mo N3 Si2' _chemical_formula_weight 543.71 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2793(6) _cell_length_b 10.5045(7) _cell_length_c 15.466(1) _cell_angle_alpha 87.784(1) _cell_angle_beta 76.796(1) _cell_angle_gamma 64.068(1) _cell_volume 1316.7(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 Needles _exptl_crystal_colour Green _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568 _exptl_absorpt_coefficient_mu 0.608 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8398 _exptl_absorpt_correction_T_max 0.9518 _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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9045 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.1063 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 27.50 _reflns_number_total 5910 _reflns_number_gt 4124 _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^)+(0.0370P)^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 5910 _refine_ls_number_parameters 297 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.1020 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_restrained_S_all 0.905 _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 1.08713(4) 0.33587(3) -0.24003(2) 0.01914(10) Uani 1 1 d . . . Si1 Si 1.15648(13) 0.04251(11) -0.36104(7) 0.0231(2) Uani 1 1 d . . . Si2 Si 0.71304(13) 0.60053(11) -0.15067(7) 0.0258(2) Uani 1 1 d . . . N1 N 1.1011(4) 0.2435(3) -0.14244(19) 0.0203(6) Uani 1 1 d . . . N2 N 1.0343(4) 0.2218(3) -0.32401(18) 0.0190(6) Uani 1 1 d . . . N3 N 0.8368(4) 0.4582(3) -0.22952(19) 0.0197(6) Uani 1 1 d . . . C1 C 1.1152(5) 0.1691(4) -0.0663(2) 0.0225(8) Uani 1 1 d . . . C2 C 1.2683(5) 0.0665(4) -0.0577(3) 0.0292(9) Uani 1 1 d . . . H2A H 1.3634 0.0468 -0.1043 0.035 Uiso 1 1 calc R . . C3 C 1.2829(6) -0.0075(4) 0.0190(3) 0.0345(10) Uani 1 1 d . . . H3A H 1.3880 -0.0777 0.0241 0.041 Uiso 1 1 calc R . . C4 C 1.1484(6) 0.0196(5) 0.0866(3) 0.0408(11) Uani 1 1 d . . . H4A H 1.1596 -0.0305 0.1390 0.049 Uiso 1 1 calc R . . C5 C 0.9950(6) 0.1208(5) 0.0786(3) 0.0395(11) Uani 1 1 d . . . H5A H 0.9010 0.1381 0.1256 0.047 Uiso 1 1 calc R . . C6 C 0.9755(5) 0.1973(4) 0.0036(3) 0.0296(9) Uani 1 1 d . . . H6A H 0.8699 0.2676 -0.0006 0.036 Uiso 1 1 calc R . . C7 C 0.8848(4) 0.2970(4) -0.3486(2) 0.0189(7) Uani 1 1 d . . . C8 C 0.7768(4) 0.4249(4) -0.2966(2) 0.0188(7) Uani 1 1 d . . . C9 C 0.6235(5) 0.5096(4) -0.3158(2) 0.0252(8) Uani 1 1 d . . . H9A H 0.5510 0.5957 -0.2808 0.030 Uiso 1 1 calc R . . C10 C 0.5757(5) 0.4696(4) -0.3853(3) 0.0281(9) Uani 1 1 d . . . H10A H 0.4711 0.5270 -0.3973 0.034 Uiso 1 1 calc R . . C11 C 0.6835(5) 0.3448(4) -0.4365(3) 0.0269(9) Uani 1 1 d . . . H11A H 0.6531 0.3171 -0.4846 0.032 Uiso 1 1 calc R . . C12 C 0.8353(5) 0.2598(4) -0.4183(2) 0.0248(8) Uani 1 1 d . . . H12A H 0.9071 0.1744 -0.4542 0.030 Uiso 1 1 calc R . . C13 C 1.0292(5) -0.0590(4) -0.3430(3) 0.0317(9) Uani 1 1 d . . . H13A H 0.9837 -0.0576 -0.2791 0.048 Uiso 1 1 calc R . . H13B H 1.0987 -0.1573 -0.3672 0.048 Uiso 1 1 calc R . . H13C H 0.9388 -0.0149 -0.3733 0.048 Uiso 1 1 calc R . . C14 C 1.3184(5) -0.0464(4) -0.2968(3) 0.0363(10) Uani 1 1 d . . . H14A H 1.3967 -0.0050 -0.3090 0.054 Uiso 1 1 calc R . . H14B H 1.3769 -0.1481 -0.3148 0.054 Uiso 1 1 calc R . . H14C H 1.2663 -0.0327 -0.2330 0.054 Uiso 1 1 calc R . . C15 C 1.2671(5) 0.0167(5) -0.4807(3) 0.0352(10) Uani 1 1 d . . . H15A H 1.1868 0.0611 -0.5173 0.053 Uiso 1 1 calc R . . H15B H 1.3295 -0.0850 -0.4983 0.053 Uiso 1 1 calc R . . H15C H 1.3429 0.0605 -0.4894 0.053 Uiso 1 1 calc R . . C16 C 0.5045(5) 0.6060(5) -0.1042(3) 0.0428(11) Uani 1 1 d . . . H16A H 0.4288 0.6630 -0.1409 0.064 Uiso 1 1 calc R . . H16B H 0.4619 0.6487 -0.0430 0.064 Uiso 1 1 calc R . . H16C H 0.5142 0.5093 -0.1046 0.064 Uiso 1 1 calc R . . C17 C 0.8044(5) 0.5852(4) -0.0525(3) 0.0360(10) Uani 1 1 d . . . H17A H 0.8269 0.4925 -0.0283 0.054 Uiso 1 1 calc R . . H17B H 0.7267 0.6605 -0.0066 0.054 Uiso 1 1 calc R . . H17C H 0.9075 0.5944 -0.0711 0.054 Uiso 1 1 calc R . . C18 C 0.6838(5) 0.7733(4) -0.2008(3) 0.0382(10) Uani 1 1 d . . . H18A H 0.7865 0.7831 -0.2104 0.057 Uiso 1 1 calc R . . H18B H 0.5954 0.8520 -0.1604 0.057 Uiso 1 1 calc R . . H18C H 0.6542 0.7751 -0.2579 0.057 Uiso 1 1 calc R . . C19 C 1.2167(5) 0.4004(4) -0.3858(2) 0.0253(8) Uani 1 1 d . . . C20 C 1.3299(5) 0.2861(4) -0.3451(2) 0.0245(8) Uani 1 1 d . . . H20A H 1.3958 0.1899 -0.3770 0.029 Uiso 1 1 calc R . . C21 C 1.3636(5) 0.3172(4) -0.2654(3) 0.0261(9) Uani 1 1 d . . . C22 C 1.2537(5) 0.4429(4) -0.2154(3) 0.0290(9) Uani 1 1 d . . . H22A H 1.2617 0.4555 -0.1531 0.035 Uiso 1 1 calc R . . C23 C 1.1139(5) 0.5424(4) -0.2443(3) 0.0291(9) Uani 1 1 d . . . H23A H 1.0295 0.6285 -0.2054 0.035 Uiso 1 1 calc R . . C24 C 1.1115(5) 0.5266(4) -0.3360(3) 0.0270(9) Uani 1 1 d . . . H24A H 1.0131 0.5942 -0.3573 0.032 Uiso 1 1 calc R . . C25 C 1.2074(5) 0.3767(5) -0.4796(3) 0.0334(10) Uani 1 1 d . . . H25A H 1.1393 0.3267 -0.4788 0.050 Uiso 1 1 calc R . . H25B H 1.3187 0.3195 -0.5159 0.050 Uiso 1 1 calc R . . H25C H 1.1583 0.4684 -0.5051 0.050 Uiso 1 1 calc R . . C26 C 1.5106(5) 0.2109(5) -0.2337(3) 0.0322(9) Uani 1 1 d . . . H26A H 1.6075 0.2265 -0.2604 0.048 Uiso 1 1 calc R . . H26B H 1.5318 0.1146 -0.2515 0.048 Uiso 1 1 calc R . . H26C H 1.4878 0.2226 -0.1687 0.048 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 0.01511(16) 0.02262(17) 0.01985(17) 0.00210(12) -0.00425(12) -0.00843(13) Si1 0.0199(6) 0.0229(6) 0.0250(6) -0.0010(4) -0.0047(4) -0.0082(5) Si2 0.0194(6) 0.0242(6) 0.0280(6) -0.0032(4) -0.0044(5) -0.0046(5) N1 0.0157(16) 0.0208(16) 0.0212(17) 0.0006(12) -0.0036(12) -0.0053(13) N2 0.0140(15) 0.0245(16) 0.0184(16) 0.0027(12) -0.0037(12) -0.0085(13) N3 0.0140(15) 0.0206(16) 0.0214(16) -0.0013(12) -0.0024(12) -0.0056(13) C1 0.024(2) 0.026(2) 0.0186(19) -0.0018(15) -0.0032(15) -0.0125(17) C2 0.027(2) 0.034(2) 0.028(2) 0.0028(17) -0.0068(17) -0.0144(19) C3 0.040(3) 0.036(2) 0.032(2) 0.0103(18) -0.017(2) -0.017(2) C4 0.059(3) 0.044(3) 0.023(2) 0.0104(19) -0.011(2) -0.026(3) C5 0.049(3) 0.042(3) 0.027(2) 0.0008(19) 0.003(2) -0.027(2) C6 0.024(2) 0.031(2) 0.031(2) -0.0007(17) 0.0008(17) -0.0118(19) C7 0.0154(18) 0.0242(19) 0.0191(19) 0.0073(14) -0.0033(14) -0.0112(16) C8 0.0177(19) 0.0226(19) 0.0183(19) 0.0054(14) -0.0028(14) -0.0119(16) C9 0.022(2) 0.026(2) 0.028(2) 0.0088(16) -0.0053(16) -0.0119(18) C10 0.019(2) 0.039(2) 0.034(2) 0.0157(18) -0.0141(17) -0.0172(19) C11 0.030(2) 0.035(2) 0.025(2) 0.0084(17) -0.0125(17) -0.020(2) C12 0.024(2) 0.027(2) 0.025(2) 0.0016(16) -0.0047(16) -0.0123(18) C13 0.040(3) 0.030(2) 0.028(2) -0.0003(17) -0.0043(19) -0.020(2) C14 0.038(3) 0.024(2) 0.047(3) 0.0015(18) -0.017(2) -0.010(2) C15 0.030(2) 0.040(3) 0.034(2) -0.0038(19) -0.0003(19) -0.016(2) C16 0.027(2) 0.053(3) 0.038(3) -0.007(2) 0.004(2) -0.013(2) C17 0.035(3) 0.036(2) 0.031(2) -0.0097(18) -0.0094(19) -0.008(2) C18 0.031(2) 0.027(2) 0.051(3) -0.0008(19) -0.012(2) -0.007(2) C19 0.021(2) 0.034(2) 0.024(2) 0.0098(16) -0.0031(16) -0.0163(18) C20 0.020(2) 0.030(2) 0.025(2) 0.0091(16) -0.0041(16) -0.0142(17) C21 0.017(2) 0.035(2) 0.030(2) 0.0129(17) -0.0068(16) -0.0145(18) C22 0.024(2) 0.037(2) 0.034(2) 0.0034(18) -0.0104(18) -0.019(2) C23 0.026(2) 0.030(2) 0.038(2) 0.0030(17) -0.0077(18) -0.0184(19) C24 0.022(2) 0.026(2) 0.037(2) 0.0106(17) -0.0098(18) -0.0136(18) C25 0.032(2) 0.042(3) 0.028(2) 0.0138(18) -0.0087(18) -0.019(2) C26 0.024(2) 0.042(3) 0.036(2) 0.0099(19) -0.0136(18) -0.017(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo N1 1.761(3) . ? Mo N2 2.071(3) . ? Mo N3 2.075(3) . ? Mo C23 2.286(4) . ? Mo C20 2.313(4) . ? Mo C22 2.371(4) . ? Mo C21 2.425(4) . ? Mo C24 2.506(4) . ? Mo C19 2.519(3) . ? Si1 N2 1.755(3) . ? Si1 C15 1.866(4) . ? Si1 C14 1.870(4) . ? Si1 C13 1.881(4) . ? Si2 N3 1.744(3) . ? Si2 C17 1.871(4) . ? Si2 C18 1.878(4) . ? Si2 C16 1.880(4) . ? N1 C1 1.387(4) . ? N2 C7 1.397(4) . ? N3 C8 1.404(4) . ? C1 C2 1.391(5) . ? C1 C6 1.409(5) . ? C2 C3 1.391(5) . ? C3 C4 1.360(6) . ? C4 C5 1.385(6) . ? C5 C6 1.386(6) . ? C7 C12 1.395(5) . ? C7 C8 1.412(5) . ? C8 C9 1.403(5) . ? C9 C10 1.393(5) . ? C10 C11 1.385(6) . ? C11 C12 1.386(5) . ? C19 C24 1.381(5) . ? C19 C20 1.444(5) . ? C19 C25 1.509(5) . ? C20 C21 1.420(5) . ? C21 C22 1.387(6) . ? C21 C26 1.510(5) . ? C22 C23 1.421(5) . ? C23 C24 1.441(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 N2 105.08(12) . . ? N1 Mo N3 105.40(12) . . ? N2 Mo N3 77.53(11) . . ? N1 Mo C23 118.85(14) . . ? N2 Mo C23 135.97(12) . . ? N3 Mo C23 87.70(13) . . ? N1 Mo C20 117.49(13) . . ? N2 Mo C20 87.85(12) . . ? N3 Mo C20 136.97(12) . . ? C23 Mo C20 75.19(14) . . ? N1 Mo C22 94.29(13) . . ? N2 Mo C22 149.41(13) . . ? N3 Mo C22 120.21(13) . . ? C23 Mo C22 35.47(13) . . ? C20 Mo C22 62.02(14) . . ? N1 Mo C21 93.96(12) . . ? N2 Mo C21 119.89(13) . . ? N3 Mo C21 149.85(12) . . ? C23 Mo C21 62.54(14) . . ? C20 Mo C21 34.79(12) . . ? C22 Mo C21 33.61(13) . . ? N1 Mo C24 152.93(13) . . ? N2 Mo C24 101.84(12) . . ? N3 Mo C24 82.99(12) . . ? C23 Mo C24 34.60(13) . . ? C20 Mo C24 60.53(13) . . ? C22 Mo C24 60.09(13) . . ? C21 Mo C24 69.89(12) . . ? N1 Mo C19 151.68(13) . . ? N2 Mo C19 82.08(11) . . ? N3 Mo C19 102.89(12) . . ? C23 Mo C19 60.96(14) . . ? C20 Mo C19 34.42(12) . . ? C22 Mo C19 70.13(13) . . ? C21 Mo C19 59.81(12) . . ? C24 Mo C19 31.90(12) . . ? N2 Si1 C15 113.05(17) . . ? N2 Si1 C14 111.48(16) . . ? C15 Si1 C14 106.4(2) . . ? N2 Si1 C13 111.01(17) . . ? C15 Si1 C13 108.96(18) . . ? C14 Si1 C13 105.53(19) . . ? N3 Si2 C17 111.40(17) . . ? N3 Si2 C18 110.72(18) . . ? C17 Si2 C18 109.0(2) . . ? N3 Si2 C16 111.61(17) . . ? C17 Si2 C16 105.4(2) . . ? C18 Si2 C16 108.5(2) . . ? C1 N1 Mo 178.9(3) . . ? C7 N2 Si1 119.7(2) . . ? C7 N2 Mo 114.8(2) . . ? Si1 N2 Mo 125.39(15) . . ? C8 N3 Si2 122.0(2) . . ? C8 N3 Mo 114.2(2) . . ? Si2 N3 Mo 123.61(15) . . ? N1 C1 C2 120.2(3) . . ? N1 C1 C6 120.6(3) . . ? C2 C1 C6 119.1(3) . . ? C1 C2 C3 120.3(4) . . ? C4 C3 C2 120.7(4) . . ? C3 C4 C5 119.5(4) . . ? C4 C5 C6 121.4(4) . . ? C5 C6 C1 118.8(4) . . ? C12 C7 N2 126.9(3) . . ? C12 C7 C8 118.4(3) . . ? N2 C7 C8 114.6(3) . . ? C9 C8 N3 125.1(3) . . ? C9 C8 C7 119.5(3) . . ? N3 C8 C7 115.4(3) . . ? C10 C9 C8 121.2(4) . . ? C11 C10 C9 118.8(3) . . ? C10 C11 C12 120.7(3) . . ? C11 C12 C7 121.4(4) . . ? C24 C19 C20 119.1(4) . . ? C24 C19 C25 121.3(3) . . ? C20 C19 C25 119.5(4) . . ? C24 C19 Mo 73.5(2) . . ? C20 C19 Mo 64.95(19) . . ? C25 C19 Mo 130.6(2) . . ? C21 C20 C19 118.9(4) . . ? C21 C20 Mo 76.9(2) . . ? C19 C20 Mo 80.6(2) . . ? C22 C21 C20 118.6(3) . . ? C22 C21 C26 121.0(4) . . ? C20 C21 C26 120.3(4) . . ? C22 C21 Mo 71.1(2) . . ? C20 C21 Mo 68.3(2) . . ? C26 C21 Mo 129.6(2) . . ? C21 C22 C23 121.3(4) . . ? C21 C22 Mo 75.3(2) . . ? C23 C22 Mo 69.0(2) . . ? C22 C23 C24 117.4(4) . . ? C22 C23 Mo 75.5(2) . . ? C24 C23 Mo 81.1(2) . . ? C19 C24 C23 120.2(3) . . ? C19 C24 Mo 74.6(2) . . ? C23 C24 Mo 64.31(19) . . ? 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 N2 Mo N1 C1 86(14) . . . . ? N3 Mo N1 C1 167(14) . . . . ? C23 Mo N1 C1 -97(14) . . . . ? C20 Mo N1 C1 -9(14) . . . . ? C22 Mo N1 C1 -70(14) . . . . ? C21 Mo N1 C1 -36(14) . . . . ? C24 Mo N1 C1 -88(14) . . . . ? C19 Mo N1 C1 -15(14) . . . . ? C15 Si1 N2 C7 75.1(3) . . . . ? C14 Si1 N2 C7 -165.0(3) . . . . ? C13 Si1 N2 C7 -47.7(3) . . . . ? C15 Si1 N2 Mo -107.5(2) . . . . ? C14 Si1 N2 Mo 12.3(3) . . . . ? C13 Si1 N2 Mo 129.66(19) . . . . ? N1 Mo N2 C7 119.0(2) . . . . ? N3 Mo N2 C7 16.2(2) . . . . ? C23 Mo N2 C7 -57.1(3) . . . . ? C20 Mo N2 C7 -123.1(2) . . . . ? C22 Mo N2 C7 -113.5(3) . . . . ? C21 Mo N2 C7 -137.3(2) . . . . ? C24 Mo N2 C7 -63.8(2) . . . . ? C19 Mo N2 C7 -89.0(2) . . . . ? N1 Mo N2 Si1 -58.4(2) . . . . ? N3 Mo N2 Si1 -161.3(2) . . . . ? C23 Mo N2 Si1 125.5(2) . . . . ? C20 Mo N2 Si1 59.47(19) . . . . ? C22 Mo N2 Si1 69.0(3) . . . . ? C21 Mo N2 Si1 45.3(2) . . . . ? C24 Mo N2 Si1 118.74(19) . . . . ? C19 Mo N2 Si1 93.56(19) . . . . ? C17 Si2 N3 C8 162.8(3) . . . . ? C18 Si2 N3 C8 -75.8(3) . . . . ? C16 Si2 N3 C8 45.3(3) . . . . ? C17 Si2 N3 Mo -22.9(2) . . . . ? C18 Si2 N3 Mo 98.6(2) . . . . ? C16 Si2 N3 Mo -140.4(2) . . . . ? N1 Mo N3 C8 -117.8(2) . . . . ? N2 Mo N3 C8 -15.4(2) . . . . ? C23 Mo N3 C8 122.8(2) . . . . ? C20 Mo N3 C8 57.5(3) . . . . ? C22 Mo N3 C8 137.7(2) . . . . ? C21 Mo N3 C8 114.1(3) . . . . ? C24 Mo N3 C8 88.4(2) . . . . ? C19 Mo N3 C8 63.3(2) . . . . ? N1 Mo N3 Si2 67.4(2) . . . . ? N2 Mo N3 Si2 169.9(2) . . . . ? C23 Mo N3 Si2 -51.90(19) . . . . ? C20 Mo N3 Si2 -117.2(2) . . . . ? C22 Mo N3 Si2 -37.1(2) . . . . ? C21 Mo N3 Si2 -60.7(3) . . . . ? C24 Mo N3 Si2 -86.30(19) . . . . ? C19 Mo N3 Si2 -111.39(18) . . . . ? Mo N1 C1 C2 7(14) . . . . ? Mo N1 C1 C6 -174(100) . . . . ? N1 C1 C2 C3 179.5(3) . . . . ? C6 C1 C2 C3 0.2(5) . . . . ? C1 C2 C3 C4 -0.3(6) . . . . ? C2 C3 C4 C5 0.8(6) . . . . ? C3 C4 C5 C6 -1.2(6) . . . . ? C4 C5 C6 C1 1.1(6) . . . . ? N1 C1 C6 C5 -179.9(4) . . . . ? C2 C1 C6 C5 -0.6(5) . . . . ? Si1 N2 C7 C12 -18.0(5) . . . . ? Mo N2 C7 C12 164.4(3) . . . . ? Si1 N2 C7 C8 163.2(2) . . . . ? Mo N2 C7 C8 -14.4(3) . . . . ? Si2 N3 C8 C9 9.1(5) . . . . ? Mo N3 C8 C9 -165.7(3) . . . . ? Si2 N3 C8 C7 -172.6(2) . . . . ? Mo N3 C8 C7 12.6(4) . . . . ? C12 C7 C8 C9 0.5(5) . . . . ? N2 C7 C8 C9 179.5(3) . . . . ? C12 C7 C8 N3 -177.9(3) . . . . ? N2 C7 C8 N3 1.1(4) . . . . ? N3 C8 C9 C10 178.3(3) . . . . ? C7 C8 C9 C10 0.1(5) . . . . ? C8 C9 C10 C11 -0.8(5) . . . . ? C9 C10 C11 C12 0.9(5) . . . . ? C10 C11 C12 C7 -0.3(5) . . . . ? N2 C7 C12 C11 -179.3(3) . . . . ? C8 C7 C12 C11 -0.5(5) . . . . ? N1 Mo C19 C24 -124.8(3) . . . . ? N2 Mo C19 C24 128.0(2) . . . . ? N3 Mo C19 C24 52.8(2) . . . . ? C23 Mo C19 C24 -27.2(2) . . . . ? C20 Mo C19 C24 -134.2(3) . . . . ? C22 Mo C19 C24 -65.0(2) . . . . ? C21 Mo C19 C24 -100.5(2) . . . . ? N1 Mo C19 C20 9.4(4) . . . . ? N2 Mo C19 C20 -97.8(2) . . . . ? N3 Mo C19 C20 -173.0(2) . . . . ? C23 Mo C19 C20 107.0(2) . . . . ? C22 Mo C19 C20 69.2(2) . . . . ? C21 Mo C19 C20 33.7(2) . . . . ? C24 Mo C19 C20 134.2(3) . . . . ? N1 Mo C19 C25 117.8(4) . . . . ? N2 Mo C19 C25 10.6(3) . . . . ? N3 Mo C19 C25 -64.6(4) . . . . ? C23 Mo C19 C25 -144.5(4) . . . . ? C20 Mo C19 C25 108.4(4) . . . . ? C22 Mo C19 C25 177.6(4) . . . . ? C21 Mo C19 C25 142.1(4) . . . . ? C24 Mo C19 C25 -117.4(4) . . . . ? C24 C19 C20 C21 -17.4(5) . . . . ? C25 C19 C20 C21 166.6(3) . . . . ? Mo C19 C20 C21 -69.3(3) . . . . ? C24 C19 C20 Mo 51.9(3) . . . . ? C25 C19 C20 Mo -124.1(3) . . . . ? N1 Mo C20 C21 -52.2(3) . . . . ? N2 Mo C20 C21 -158.1(2) . . . . ? N3 Mo C20 C21 132.8(2) . . . . ? C23 Mo C20 C21 62.9(2) . . . . ? C22 Mo C20 C21 27.3(2) . . . . ? C24 Mo C20 C21 97.0(2) . . . . ? C19 Mo C20 C21 122.8(3) . . . . ? N1 Mo C20 C19 -175.0(2) . . . . ? N2 Mo C20 C19 79.1(2) . . . . ? N3 Mo C20 C19 10.0(3) . . . . ? C23 Mo C20 C19 -59.8(2) . . . . ? C22 Mo C20 C19 -95.4(2) . . . . ? C21 Mo C20 C19 -122.8(3) . . . . ? C24 Mo C20 C19 -25.8(2) . . . . ? C19 C20 C21 C22 19.2(5) . . . . ? Mo C20 C21 C22 -52.2(3) . . . . ? C19 C20 C21 C26 -164.4(3) . . . . ? Mo C20 C21 C26 124.2(3) . . . . ? C19 C20 C21 Mo 71.4(3) . . . . ? N1 Mo C21 C22 -91.8(2) . . . . ? N2 Mo C21 C22 158.3(2) . . . . ? N3 Mo C21 C22 38.7(4) . . . . ? C23 Mo C21 C22 28.8(2) . . . . ? C20 Mo C21 C22 132.9(3) . . . . ? C24 Mo C21 C22 65.9(2) . . . . ? C19 Mo C21 C22 99.5(3) . . . . ? N1 Mo C21 C20 135.3(2) . . . . ? N2 Mo C21 C20 25.4(2) . . . . ? N3 Mo C21 C20 -94.2(3) . . . . ? C23 Mo C21 C20 -104.1(2) . . . . ? C22 Mo C21 C20 -132.9(3) . . . . ? C24 Mo C21 C20 -67.0(2) . . . . ? C19 Mo C21 C20 -33.4(2) . . . . ? N1 Mo C21 C26 23.3(4) . . . . ? N2 Mo C21 C26 -86.6(4) . . . . ? N3 Mo C21 C26 153.8(3) . . . . ? C23 Mo C21 C26 143.9(4) . . . . ? C20 Mo C21 C26 -112.0(5) . . . . ? C22 Mo C21 C26 115.1(5) . . . . ? C24 Mo C21 C26 -179.0(4) . . . . ? C19 Mo C21 C26 -145.4(4) . . . . ? C20 C21 C22 C23 -2.7(5) . . . . ? C26 C21 C22 C23 -179.1(3) . . . . ? Mo C21 C22 C23 -53.6(3) . . . . ? C20 C21 C22 Mo 50.9(3) . . . . ? C26 C21 C22 Mo -125.5(3) . . . . ? N1 Mo C22 C21 90.7(2) . . . . ? N2 Mo C22 C21 -39.1(4) . . . . ? N3 Mo C22 C21 -158.7(2) . . . . ? C23 Mo C22 C21 -132.5(4) . . . . ? C20 Mo C22 C21 -28.3(2) . . . . ? C24 Mo C22 C21 -98.6(3) . . . . ? C19 Mo C22 C21 -65.0(2) . . . . ? N1 Mo C22 C23 -136.8(2) . . . . ? N2 Mo C22 C23 93.5(3) . . . . ? N3 Mo C22 C23 -26.2(3) . . . . ? C20 Mo C22 C23 104.3(3) . . . . ? C21 Mo C22 C23 132.5(4) . . . . ? C24 Mo C22 C23 34.0(2) . . . . ? C19 Mo C22 C23 67.5(2) . . . . ? C21 C22 C23 C24 -15.2(5) . . . . ? Mo C22 C23 C24 -71.7(3) . . . . ? C21 C22 C23 Mo 56.5(3) . . . . ? N1 Mo C23 C22 51.3(3) . . . . ? N2 Mo C23 C22 -133.0(2) . . . . ? N3 Mo C23 C22 157.6(2) . . . . ? C20 Mo C23 C22 -62.3(2) . . . . ? C21 Mo C23 C22 -27.4(2) . . . . ? C24 Mo C23 C22 -121.4(3) . . . . ? C19 Mo C23 C22 -96.3(3) . . . . ? N1 Mo C23 C24 172.7(2) . . . . ? N2 Mo C23 C24 -11.6(3) . . . . ? N3 Mo C23 C24 -81.0(2) . . . . ? C20 Mo C23 C24 59.1(2) . . . . ? C22 Mo C23 C24 121.4(3) . . . . ? C21 Mo C23 C24 94.1(2) . . . . ? C19 Mo C23 C24 25.2(2) . . . . ? C20 C19 C24 C23 -0.9(5) . . . . ? C25 C19 C24 C23 175.0(3) . . . . ? Mo C19 C24 C23 47.1(3) . . . . ? C20 C19 C24 Mo -48.0(3) . . . . ? C25 C19 C24 Mo 127.9(3) . . . . ? C22 C23 C24 C19 16.9(5) . . . . ? Mo C23 C24 C19 -51.6(3) . . . . ? C22 C23 C24 Mo 68.5(3) . . . . ? N1 Mo C24 C19 121.1(3) . . . . ? N2 Mo C24 C19 -52.9(2) . . . . ? N3 Mo C24 C19 -128.5(2) . . . . ? C23 Mo C24 C19 135.3(3) . . . . ? C20 Mo C24 C19 27.7(2) . . . . ? C22 Mo C24 C19 100.5(3) . . . . ? C21 Mo C24 C19 64.8(2) . . . . ? N1 Mo C24 C23 -14.2(4) . . . . ? N2 Mo C24 C23 171.8(2) . . . . ? N3 Mo C24 C23 96.1(2) . . . . ? C20 Mo C24 C23 -107.6(3) . . . . ? C22 Mo C24 C23 -34.8(2) . . . . ? C21 Mo C24 C23 -70.5(2) . . . . ? C19 Mo C24 C23 -135.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.623 _refine_diff_density_min -0.972 _refine_diff_density_rms 0.106 data_2e #[Mo(NPh)(?6-p-xylene)(o-(Me3SiN)2C6H4)] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H37 Mo N3 Si2' _chemical_formula_weight 543.71 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 P2(1)/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 9.7367(4) _cell_length_b 14.3272(6) _cell_length_c 19.5480(8) _cell_angle_alpha 90.00 _cell_angle_beta 95.080(1) _cell_angle_gamma 90.00 _cell_volume 2716.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plates _exptl_crystal_colour Green _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.330 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 0.589 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8641 _exptl_absorpt_correction_T_max 0.9651 _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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19388 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6234 _reflns_number_gt 5112 _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^)+(0.0329P)^2^+0.2839P] 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 0.00126(18) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6234 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0235 _refine_ls_wR_factor_ref 0.0611 _refine_ls_wR_factor_gt 0.0580 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo Mo 0.456940(14) 0.161050(10) 0.199584(7) 0.01992(5) Uani 1 1 d . . . Si1 Si 0.64501(5) 0.20181(4) 0.06606(3) 0.02664(11) Uani 1 1 d . . . Si2 Si 0.52260(5) 0.25472(4) 0.35698(3) 0.02846(12) Uani 1 1 d . . . N1 N 0.35975(14) 0.26141(10) 0.17279(7) 0.0233(3) Uani 1 1 d . . . N2 N 0.63414(14) 0.18990(10) 0.15461(7) 0.0221(3) Uani 1 1 d . . . N3 N 0.58345(14) 0.21079(10) 0.28188(7) 0.0217(3) Uani 1 1 d . . . C1 C 0.36586(18) 0.35408(12) 0.15245(9) 0.0251(4) Uani 1 1 d . . . C2 C 0.47379(19) 0.41112(13) 0.18014(10) 0.0325(4) Uani 1 1 d . . . H2A H 0.5388 0.3873 0.2149 0.039 Uiso 1 1 calc R . . C3 C 0.4863(2) 0.50141(14) 0.15741(12) 0.0406(5) Uani 1 1 d . . . H3A H 0.5587 0.5400 0.1772 0.049 Uiso 1 1 calc R . . C4 C 0.3938(2) 0.53614(15) 0.10582(11) 0.0442(5) Uani 1 1 d . . . H4A H 0.4037 0.5980 0.0895 0.053 Uiso 1 1 calc R . . C5 C 0.2871(2) 0.48058(15) 0.07817(11) 0.0444(5) Uani 1 1 d . . . H5A H 0.2241 0.5044 0.0425 0.053 Uiso 1 1 calc R . . C6 C 0.2708(2) 0.39040(14) 0.10193(10) 0.0339(4) Uani 1 1 d . . . H6A H 0.1951 0.3535 0.0838 0.041 Uiso 1 1 calc R . . C7 C 0.75039(17) 0.20672(11) 0.20067(9) 0.0219(3) Uani 1 1 d . . . C8 C 0.72241(16) 0.21878(11) 0.26977(9) 0.0209(3) Uani 1 1 d . . . C9 C 0.83169(17) 0.23757(12) 0.31947(9) 0.0259(4) Uani 1 1 d . . . H9A H 0.8139 0.2440 0.3662 0.031 Uiso 1 1 calc R . . C10 C 0.96491(18) 0.24689(13) 0.30129(10) 0.0284(4) Uani 1 1 d . . . H10A H 1.0374 0.2617 0.3353 0.034 Uiso 1 1 calc R . . C11 C 0.99327(18) 0.23476(13) 0.23363(10) 0.0287(4) Uani 1 1 d . . . H11A H 1.0849 0.2413 0.2212 0.034 Uiso 1 1 calc R . . C12 C 0.88690(18) 0.21301(12) 0.18397(9) 0.0266(4) Uani 1 1 d . . . H12A H 0.9072 0.2022 0.1380 0.032 Uiso 1 1 calc R . . C13 C 0.7301(2) 0.31429(15) 0.04589(11) 0.0399(5) Uani 1 1 d . . . H13A H 0.6740 0.3666 0.0597 0.060 Uiso 1 1 calc R . . H13B H 0.7391 0.3179 -0.0036 0.060 Uiso 1 1 calc R . . H13C H 0.8217 0.3173 0.0709 0.060 Uiso 1 1 calc R . . C14 C 0.4736(2) 0.20556(17) 0.01526(11) 0.0420(5) Uani 1 1 d . . . H14A H 0.4289 0.1444 0.0171 0.063 Uiso 1 1 calc R . . H14B H 0.4861 0.2212 -0.0326 0.063 Uiso 1 1 calc R . . H14C H 0.4157 0.2530 0.0345 0.063 Uiso 1 1 calc R . . C15 C 0.7408(2) 0.10083(15) 0.03253(11) 0.0411(5) Uani 1 1 d . . . H15A H 0.8367 0.1021 0.0524 0.062 Uiso 1 1 calc R . . H15B H 0.7384 0.1051 -0.0176 0.062 Uiso 1 1 calc R . . H15C H 0.6974 0.0423 0.0452 0.062 Uiso 1 1 calc R . . C16 C 0.5970(2) 0.37271(17) 0.37970(12) 0.0470(6) Uani 1 1 d . . . H16A H 0.6966 0.3670 0.3914 0.070 Uiso 1 1 calc R . . H16B H 0.5537 0.3978 0.4192 0.070 Uiso 1 1 calc R . . H16C H 0.5795 0.4149 0.3404 0.070 Uiso 1 1 calc R . . C17 C 0.33176(19) 0.27150(16) 0.34517(10) 0.0378(5) Uani 1 1 d . . . H17A H 0.3086 0.3134 0.3063 0.057 Uiso 1 1 calc R . . H17B H 0.2999 0.2988 0.3869 0.057 Uiso 1 1 calc R . . H17C H 0.2867 0.2110 0.3361 0.057 Uiso 1 1 calc R . . C18 C 0.5628(2) 0.17500(18) 0.43215(11) 0.0487(6) Uani 1 1 d . . . H18A H 0.5120 0.1163 0.4244 0.073 Uiso 1 1 calc R . . H18B H 0.5355 0.2049 0.4739 0.073 Uiso 1 1 calc R . . H18C H 0.6620 0.1621 0.4374 0.073 Uiso 1 1 calc R . . C19 C 0.29188(18) 0.05050(13) 0.15124(11) 0.0318(4) Uani 1 1 d . . . C20 C 0.27235(19) 0.05801(13) 0.22073(11) 0.0327(4) Uani 1 1 d . . . H20A H 0.1841 0.0855 0.2340 0.039 Uiso 1 1 calc R . . C21 C 0.38239(19) 0.04644(13) 0.27189(11) 0.0339(4) Uani 1 1 d . . . H21A H 0.3698 0.0611 0.3210 0.041 Uiso 1 1 calc R . . C22 C 0.5069(2) 0.00023(13) 0.25367(12) 0.0370(5) Uani 1 1 d . . . C23 C 0.52549(19) -0.00860(13) 0.18590(12) 0.0359(5) Uani 1 1 d . . . H23A H 0.6209 -0.0218 0.1732 0.043 Uiso 1 1 calc R . . C24 C 0.42735(19) 0.02885(13) 0.13335(11) 0.0325(4) Uani 1 1 d . . . H24A H 0.4486 0.0295 0.0842 0.039 Uiso 1 1 calc R . . C25 C 0.1775(2) 0.07505(15) 0.09718(11) 0.0408(5) Uani 1 1 d . . . H25A H 0.1366 0.0177 0.0772 0.061 Uiso 1 1 calc R . . H25B H 0.2149 0.1123 0.0611 0.061 Uiso 1 1 calc R . . H25C H 0.1067 0.1111 0.1181 0.061 Uiso 1 1 calc R . . C26 C 0.6131(2) -0.02991(16) 0.30951(13) 0.0517(6) Uani 1 1 d . . . H26A H 0.6821 -0.0692 0.2899 0.078 Uiso 1 1 calc R . . H26B H 0.5684 -0.0655 0.3442 0.078 Uiso 1 1 calc R . . H26C H 0.6582 0.0252 0.3310 0.078 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 0.01794(7) 0.01765(8) 0.02380(8) -0.00088(6) -0.00024(5) -0.00042(5) Si1 0.0300(3) 0.0289(3) 0.0210(2) -0.00247(19) 0.0020(2) 0.0010(2) Si2 0.0218(2) 0.0411(3) 0.0224(2) -0.0046(2) 0.00194(19) -0.0001(2) N1 0.0214(7) 0.0238(7) 0.0241(8) -0.0007(6) -0.0012(6) 0.0009(6) N2 0.0203(7) 0.0241(7) 0.0217(7) -0.0018(6) 0.0003(6) -0.0004(5) N3 0.0179(7) 0.0257(7) 0.0213(7) -0.0004(6) 0.0003(5) -0.0001(5) C1 0.0276(9) 0.0226(9) 0.0254(9) -0.0020(7) 0.0049(7) 0.0053(7) C2 0.0328(10) 0.0274(10) 0.0364(11) 0.0011(8) -0.0012(8) 0.0004(7) C3 0.0427(12) 0.0280(10) 0.0510(13) 0.0013(9) 0.0031(10) -0.0037(8) C4 0.0624(14) 0.0256(10) 0.0450(13) 0.0065(9) 0.0077(11) 0.0033(10) C5 0.0594(14) 0.0378(12) 0.0348(12) 0.0082(9) -0.0033(10) 0.0143(10) C6 0.0372(11) 0.0304(10) 0.0324(10) -0.0022(8) -0.0060(8) 0.0062(8) C7 0.0210(8) 0.0199(8) 0.0242(9) 0.0002(6) -0.0006(7) 0.0014(6) C8 0.0193(8) 0.0186(8) 0.0246(9) 0.0013(6) 0.0003(6) 0.0009(6) C9 0.0236(9) 0.0278(9) 0.0257(9) -0.0006(7) -0.0017(7) 0.0024(7) C10 0.0211(8) 0.0276(9) 0.0351(10) -0.0005(8) -0.0050(7) 0.0011(7) C11 0.0180(8) 0.0277(9) 0.0403(11) 0.0012(8) 0.0026(7) 0.0011(7) C12 0.0242(9) 0.0272(9) 0.0287(9) 0.0001(7) 0.0049(7) 0.0022(7) C13 0.0509(13) 0.0377(11) 0.0309(11) 0.0059(8) 0.0034(9) -0.0050(9) C14 0.0404(12) 0.0577(14) 0.0267(10) -0.0019(9) -0.0039(9) 0.0021(10) C15 0.0492(13) 0.0396(12) 0.0354(11) -0.0079(9) 0.0080(9) 0.0068(10) C16 0.0392(12) 0.0522(14) 0.0494(14) -0.0240(11) 0.0035(10) -0.0017(10) C17 0.0254(9) 0.0564(13) 0.0321(11) -0.0097(9) 0.0051(8) 0.0044(9) C18 0.0409(12) 0.0767(18) 0.0282(11) 0.0088(11) 0.0023(9) 0.0012(11) C19 0.0247(9) 0.0228(9) 0.0473(12) -0.0098(8) 0.0003(8) -0.0054(7) C20 0.0250(9) 0.0232(9) 0.0505(12) -0.0016(8) 0.0062(8) -0.0062(7) C21 0.0329(10) 0.0277(10) 0.0416(11) 0.0077(8) 0.0060(8) -0.0049(8) C22 0.0344(10) 0.0205(9) 0.0551(14) 0.0075(8) -0.0019(9) -0.0019(7) C23 0.0280(10) 0.0198(9) 0.0598(14) -0.0045(8) 0.0030(9) 0.0008(7) C24 0.0279(9) 0.0252(9) 0.0439(11) -0.0118(8) 0.0012(8) -0.0013(7) C25 0.0265(10) 0.0458(12) 0.0487(13) -0.0164(10) -0.0045(9) -0.0026(9) C26 0.0491(14) 0.0356(12) 0.0682(17) 0.0150(11) -0.0076(12) 0.0085(10) _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 1.7746(14) . ? Mo N2 2.0467(14) . ? Mo N3 2.0645(14) . ? Mo C24 2.2981(18) . ? Mo C21 2.3243(19) . ? Mo C20 2.3900(18) . ? Mo C19 2.3908(17) . ? Mo C23 2.5410(18) . ? Mo C22 2.5637(19) . ? Si1 N2 1.7518(15) . ? Si1 C14 1.866(2) . ? Si1 C13 1.870(2) . ? Si1 C15 1.871(2) . ? Si2 N3 1.7482(15) . ? Si2 C17 1.8675(19) . ? Si2 C18 1.875(2) . ? Si2 C16 1.877(2) . ? N1 C1 1.389(2) . ? N2 C7 1.403(2) . ? N3 C8 1.399(2) . ? C1 C6 1.393(2) . ? C1 C2 1.402(3) . ? C2 C3 1.377(3) . ? C2 H2A 0.9500 . ? C3 C4 1.384(3) . ? C3 H3A 0.9500 . ? C4 C5 1.381(3) . ? C4 H4A 0.9500 . ? C5 C6 1.387(3) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C12 1.399(2) . ? C7 C8 1.412(2) . ? C8 C9 1.402(2) . ? C9 C10 1.381(2) . ? C9 H9A 0.9500 . ? C10 C11 1.386(3) . ? C10 H10A 0.9500 . ? C11 C12 1.391(2) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.392(3) . ? C19 C24 1.428(3) . ? C19 C25 1.507(3) . ? C20 C21 1.409(3) . ? C20 H20A 1.0000 . ? C21 C22 1.453(3) . ? C21 H21A 1.0000 . ? C22 C23 1.359(3) . ? C22 C26 1.499(3) . ? C23 C24 1.443(3) . ? C23 H23A 1.0000 . ? C24 H24A 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? 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 N2 99.05(6) . . ? N1 Mo N3 102.48(6) . . ? N2 Mo N3 78.32(6) . . ? N1 Mo C24 117.68(7) . . ? N2 Mo C24 89.59(6) . . ? N3 Mo C24 139.46(6) . . ? N1 Mo C21 124.38(7) . . ? N2 Mo C21 136.42(6) . . ? N3 Mo C21 88.11(6) . . ? C24 Mo C21 74.34(8) . . ? N1 Mo C20 99.32(6) . . ? N2 Mo C20 150.98(6) . . ? N3 Mo C20 118.97(6) . . ? C24 Mo C20 61.95(7) . . ? C21 Mo C20 34.75(7) . . ? N1 Mo C19 95.62(6) . . ? N2 Mo C19 121.78(6) . . ? N3 Mo C19 150.52(6) . . ? C24 Mo C19 35.40(6) . . ? C21 Mo C19 62.43(7) . . ? C20 Mo C19 33.87(7) . . ? N1 Mo C23 151.90(6) . . ? N2 Mo C23 84.76(6) . . ? N3 Mo C23 105.55(6) . . ? C24 Mo C23 34.23(7) . . ? C21 Mo C23 59.16(7) . . ? C20 Mo C23 68.65(6) . . ? C19 Mo C23 59.89(6) . . ? N1 Mo C22 157.92(7) . . ? N2 Mo C22 102.83(6) . . ? N3 Mo C22 84.86(6) . . ? C24 Mo C22 60.09(7) . . ? C21 Mo C22 34.15(7) . . ? C20 Mo C22 59.46(6) . . ? C19 Mo C22 70.37(6) . . ? C23 Mo C22 30.87(7) . . ? N2 Si1 C14 113.53(9) . . ? N2 Si1 C13 111.04(8) . . ? C14 Si1 C13 104.76(10) . . ? N2 Si1 C15 110.27(9) . . ? C14 Si1 C15 106.62(10) . . ? C13 Si1 C15 110.41(10) . . ? N3 Si2 C17 110.49(8) . . ? N3 Si2 C18 112.08(9) . . ? C17 Si2 C18 108.17(10) . . ? N3 Si2 C16 111.75(9) . . ? C17 Si2 C16 105.80(10) . . ? C18 Si2 C16 108.28(11) . . ? C1 N1 Mo 145.47(12) . . ? C7 N2 Si1 120.09(11) . . ? C7 N2 Mo 114.95(11) . . ? Si1 N2 Mo 124.82(7) . . ? C8 N3 Si2 121.16(11) . . ? C8 N3 Mo 114.57(11) . . ? Si2 N3 Mo 123.74(7) . . ? N1 C1 C6 121.16(16) . . ? N1 C1 C2 119.77(16) . . ? C6 C1 C2 118.97(17) . . ? C3 C2 C1 120.55(18) . . ? C3 C2 H2A 119.7 . . ? C1 C2 H2A 119.7 . . ? C2 C3 C4 120.2(2) . . ? C2 C3 H3A 119.9 . . ? C4 C3 H3A 119.9 . . ? C5 C4 C3 119.79(19) . . ? C5 C4 H4A 120.1 . . ? C3 C4 H4A 120.1 . . ? C4 C5 C6 120.69(19) . . ? C4 C5 H5A 119.7 . . ? C6 C5 H5A 119.7 . . ? C5 C6 C1 119.80(19) . . ? C5 C6 H6A 120.1 . . ? C1 C6 H6A 120.1 . . ? C12 C7 N2 126.17(16) . . ? C12 C7 C8 118.88(15) . . ? N2 C7 C8 114.95(14) . . ? N3 C8 C9 125.78(16) . . ? N3 C8 C7 115.04(14) . . ? C9 C8 C7 119.18(15) . . ? C10 C9 C8 120.84(17) . . ? C10 C9 H9A 119.6 . . ? C8 C9 H9A 119.6 . . ? C9 C10 C11 120.30(16) . . ? C9 C10 H10A 119.9 . . ? C11 C10 H10A 119.9 . . ? C10 C11 C12 119.69(16) . . ? C10 C11 H11A 120.2 . . ? C12 C11 H11A 120.2 . . ? C11 C12 C7 121.04(17) . . ? C11 C12 H12A 119.5 . . ? C7 C12 H12A 119.5 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si1 C15 H15A 109.5 . . ? Si1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si2 C16 H16A 109.5 . . ? Si2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si2 C17 H17A 109.5 . . ? Si2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C24 117.68(17) . . ? C20 C19 C25 120.64(17) . . ? C24 C19 C25 121.33(19) . . ? C20 C19 Mo 73.04(10) . . ? C24 C19 Mo 68.76(10) . . ? C25 C19 Mo 123.48(13) . . ? C19 C20 C21 121.48(17) . . ? C19 C20 Mo 73.10(10) . . ? C21 C20 Mo 70.08(10) . . ? C19 C20 H20A 118.6 . . ? C21 C20 H20A 118.6 . . ? Mo C20 H20A 118.6 . . ? C20 C21 C22 118.57(19) . . ? C20 C21 Mo 75.17(11) . . ? C22 C21 Mo 81.98(11) . . ? C20 C21 H21A 120.4 . . ? C22 C21 H21A 120.4 . . ? Mo C21 H21A 120.4 . . ? C23 C22 C21 117.85(18) . . ? C23 C22 C26 122.72(19) . . ? C21 C22 C26 119.3(2) . . ? C23 C22 Mo 73.64(11) . . ? C21 C22 Mo 63.87(10) . . ? C26 C22 Mo 130.76(14) . . ? C22 C23 C24 121.51(18) . . ? C22 C23 Mo 75.49(11) . . ? C24 C23 Mo 63.63(10) . . ? C22 C23 H23A 117.7 . . ? C24 C23 H23A 117.7 . . ? Mo C23 H23A 117.7 . . ? C19 C24 C23 118.30(19) . . ? C19 C24 Mo 75.84(10) . . ? C23 C24 Mo 82.14(11) . . ? C19 C24 H24A 120.5 . . ? C23 C24 H24A 120.5 . . ? Mo C24 H24A 120.5 . . ? C19 C25 H25A 109.5 . . ? C19 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C19 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C22 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Mo N1 C1 -25.6(2) . . . . ? N3 Mo N1 C1 54.3(2) . . . . ? C24 Mo N1 C1 -119.9(2) . . . . ? C21 Mo N1 C1 150.7(2) . . . . ? C20 Mo N1 C1 177.0(2) . . . . ? C19 Mo N1 C1 -149.1(2) . . . . ? C23 Mo N1 C1 -121.5(2) . . . . ? C22 Mo N1 C1 161.9(2) . . . . ? C14 Si1 N2 C7 -165.79(14) . . . . ? C13 Si1 N2 C7 -48.06(15) . . . . ? C15 Si1 N2 C7 74.65(15) . . . . ? C14 Si1 N2 Mo 9.69(14) . . . . ? C13 Si1 N2 Mo 127.42(11) . . . . ? C15 Si1 N2 Mo -109.87(11) . . . . ? N1 Mo N2 C7 113.89(12) . . . . ? N3 Mo N2 C7 12.91(11) . . . . ? C24 Mo N2 C7 -128.13(12) . . . . ? C21 Mo N2 C7 -61.65(15) . . . . ? C20 Mo N2 C7 -117.40(15) . . . . ? C19 Mo N2 C7 -143.68(11) . . . . ? C23 Mo N2 C7 -94.18(12) . . . . ? C22 Mo N2 C7 -68.99(12) . . . . ? N1 Mo N2 Si1 -61.80(10) . . . . ? N3 Mo N2 Si1 -162.78(10) . . . . ? C24 Mo N2 Si1 56.18(10) . . . . ? C21 Mo N2 Si1 122.66(11) . . . . ? C20 Mo N2 Si1 66.91(17) . . . . ? C19 Mo N2 Si1 40.63(12) . . . . ? C23 Mo N2 Si1 90.13(10) . . . . ? C22 Mo N2 Si1 115.32(10) . . . . ? C17 Si2 N3 C8 160.20(13) . . . . ? C18 Si2 N3 C8 -79.08(15) . . . . ? C16 Si2 N3 C8 42.68(16) . . . . ? C17 Si2 N3 Mo -10.97(13) . . . . ? C18 Si2 N3 Mo 109.75(11) . . . . ? C16 Si2 N3 Mo -128.49(11) . . . . ? N1 Mo N3 C8 -109.23(12) . . . . ? N2 Mo N3 C8 -12.40(11) . . . . ? C24 Mo N3 C8 62.94(15) . . . . ? C21 Mo N3 C8 125.92(12) . . . . ? C20 Mo N3 C8 142.58(11) . . . . ? C19 Mo N3 C8 124.25(14) . . . . ? C23 Mo N3 C8 68.72(12) . . . . ? C22 Mo N3 C8 91.86(12) . . . . ? N1 Mo N3 Si2 62.46(10) . . . . ? N2 Mo N3 Si2 159.29(10) . . . . ? C24 Mo N3 Si2 -125.37(11) . . . . ? C21 Mo N3 Si2 -62.38(10) . . . . ? C20 Mo N3 Si2 -45.72(11) . . . . ? C19 Mo N3 Si2 -64.06(16) . . . . ? C23 Mo N3 Si2 -119.59(9) . . . . ? C22 Mo N3 Si2 -96.45(10) . . . . ? Mo N1 C1 C6 143.31(18) . . . . ? Mo N1 C1 C2 -33.0(3) . . . . ? N1 C1 C2 C3 175.90(18) . . . . ? C6 C1 C2 C3 -0.5(3) . . . . ? C1 C2 C3 C4 -1.4(3) . . . . ? C2 C3 C4 C5 1.3(3) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? C4 C5 C6 C1 -2.4(3) . . . . ? N1 C1 C6 C5 -174.01(18) . . . . ? C2 C1 C6 C5 2.3(3) . . . . ? Si1 N2 C7 C12 -15.1(2) . . . . ? Mo N2 C7 C12 169.00(14) . . . . ? Si1 N2 C7 C8 164.36(12) . . . . ? Mo N2 C7 C8 -11.55(18) . . . . ? Si2 N3 C8 C9 17.9(2) . . . . ? Mo N3 C8 C9 -170.20(13) . . . . ? Si2 N3 C8 C7 -161.87(12) . . . . ? Mo N3 C8 C7 10.06(18) . . . . ? C12 C7 C8 N3 -179.62(15) . . . . ? N2 C7 C8 N3 0.9(2) . . . . ? C12 C7 C8 C9 0.6(2) . . . . ? N2 C7 C8 C9 -178.88(15) . . . . ? N3 C8 C9 C10 -177.93(16) . . . . ? C7 C8 C9 C10 1.8(2) . . . . ? C8 C9 C10 C11 -2.1(3) . . . . ? C9 C10 C11 C12 -0.1(3) . . . . ? C10 C11 C12 C7 2.5(3) . . . . ? N2 C7 C12 C11 176.65(16) . . . . ? C8 C7 C12 C11 -2.8(2) . . . . ? N1 Mo C19 C20 -98.37(11) . . . . ? N2 Mo C19 C20 157.33(10) . . . . ? N3 Mo C19 C20 29.60(18) . . . . ? C24 Mo C19 C20 129.77(17) . . . . ? C21 Mo C19 C20 27.71(11) . . . . ? C23 Mo C19 C20 96.25(12) . . . . ? C22 Mo C19 C20 64.10(11) . . . . ? N1 Mo C19 C24 131.86(12) . . . . ? N2 Mo C19 C24 27.57(14) . . . . ? N3 Mo C19 C24 -100.17(16) . . . . ? C21 Mo C19 C24 -102.06(13) . . . . ? C20 Mo C19 C24 -129.77(17) . . . . ? C23 Mo C19 C24 -33.51(12) . . . . ? C22 Mo C19 C24 -65.67(12) . . . . ? N1 Mo C19 C25 17.56(17) . . . . ? N2 Mo C19 C25 -86.74(17) . . . . ? N3 Mo C19 C25 145.52(15) . . . . ? C24 Mo C19 C25 -114.3(2) . . . . ? C21 Mo C19 C25 143.63(18) . . . . ? C20 Mo C19 C25 115.9(2) . . . . ? C23 Mo C19 C25 -147.82(19) . . . . ? C22 Mo C19 C25 -179.98(18) . . . . ? C24 C19 C20 C21 1.1(3) . . . . ? C25 C19 C20 C21 -172.17(18) . . . . ? Mo C19 C20 C21 -52.86(16) . . . . ? C24 C19 C20 Mo 54.00(15) . . . . ? C25 C19 C20 Mo -119.31(17) . . . . ? N1 Mo C20 C19 86.18(11) . . . . ? N2 Mo C20 C19 -42.48(18) . . . . ? N3 Mo C20 C19 -163.87(10) . . . . ? C24 Mo C20 C19 -30.30(11) . . . . ? C21 Mo C20 C19 -133.69(17) . . . . ? C23 Mo C20 C19 -67.41(11) . . . . ? C22 Mo C20 C19 -100.33(12) . . . . ? N1 Mo C20 C21 -140.13(12) . . . . ? N2 Mo C20 C21 91.21(17) . . . . ? N3 Mo C20 C21 -30.18(14) . . . . ? C24 Mo C20 C21 103.39(13) . . . . ? C19 Mo C20 C21 133.69(17) . . . . ? C23 Mo C20 C21 66.28(12) . . . . ? C22 Mo C20 C21 33.36(12) . . . . ? C19 C20 C21 C22 -17.8(3) . . . . ? Mo C20 C21 C22 -72.04(15) . . . . ? C19 C20 C21 Mo 54.22(16) . . . . ? N1 Mo C21 C20 50.05(14) . . . . ? N2 Mo C21 C20 -135.30(11) . . . . ? N3 Mo C21 C20 153.89(12) . . . . ? C24 Mo C21 C20 -63.08(12) . . . . ? C19 Mo C21 C20 -27.04(11) . . . . ? C23 Mo C21 C20 -96.71(13) . . . . ? C22 Mo C21 C20 -122.47(18) . . . . ? N1 Mo C21 C22 172.52(11) . . . . ? N2 Mo C21 C22 -12.82(16) . . . . ? N3 Mo C21 C22 -83.64(12) . . . . ? C24 Mo C21 C22 59.39(12) . . . . ? C20 Mo C21 C22 122.47(18) . . . . ? C19 Mo C21 C22 95.43(13) . . . . ? C23 Mo C21 C22 25.76(11) . . . . ? C20 C21 C22 C23 16.1(3) . . . . ? Mo C21 C22 C23 -52.12(16) . . . . ? C20 C21 C22 C26 -167.82(18) . . . . ? Mo C21 C22 C26 123.95(17) . . . . ? C20 C21 C22 Mo 68.23(15) . . . . ? N1 Mo C22 C23 116.73(19) . . . . ? N2 Mo C22 C23 -55.69(12) . . . . ? N3 Mo C22 C23 -132.45(12) . . . . ? C24 Mo C22 C23 26.29(11) . . . . ? C21 Mo C22 C23 133.34(18) . . . . ? C20 Mo C22 C23 99.40(13) . . . . ? C19 Mo C22 C23 63.80(12) . . . . ? N1 Mo C22 C21 -16.6(2) . . . . ? N2 Mo C22 C21 170.97(11) . . . . ? N3 Mo C22 C21 94.21(12) . . . . ? C24 Mo C22 C21 -107.05(13) . . . . ? C20 Mo C22 C21 -33.94(12) . . . . ? C19 Mo C22 C21 -69.54(12) . . . . ? C23 Mo C22 C21 -133.34(18) . . . . ? N1 Mo C22 C26 -123.9(2) . . . . ? N2 Mo C22 C26 63.7(2) . . . . ? N3 Mo C22 C26 -13.1(2) . . . . ? C24 Mo C22 C26 145.7(2) . . . . ? C21 Mo C22 C26 -107.3(3) . . . . ? C20 Mo C22 C26 -141.2(2) . . . . ? C19 Mo C22 C26 -176.8(2) . . . . ? C23 Mo C22 C26 119.4(3) . . . . ? C21 C22 C23 C24 1.8(3) . . . . ? C26 C22 C23 C24 -174.14(18) . . . . ? Mo C22 C23 C24 -45.82(16) . . . . ? C21 C22 C23 Mo 47.60(15) . . . . ? C26 C22 C23 Mo -128.32(19) . . . . ? N1 Mo C23 C22 -134.55(15) . . . . ? N2 Mo C23 C22 126.03(12) . . . . ? N3 Mo C23 C22 49.71(12) . . . . ? C24 Mo C23 C22 -136.97(18) . . . . ? C21 Mo C23 C22 -28.39(11) . . . . ? C20 Mo C23 C22 -65.82(12) . . . . ? C19 Mo C23 C22 -102.32(13) . . . . ? N1 Mo C23 C24 2.4(2) . . . . ? N2 Mo C23 C24 -97.01(12) . . . . ? N3 Mo C23 C24 -173.32(11) . . . . ? C21 Mo C23 C24 108.57(13) . . . . ? C20 Mo C23 C24 71.14(12) . . . . ? C19 Mo C23 C24 34.65(12) . . . . ? C22 Mo C23 C24 136.97(18) . . . . ? C20 C19 C24 C23 16.7(2) . . . . ? C25 C19 C24 C23 -170.07(17) . . . . ? Mo C19 C24 C23 72.78(15) . . . . ? C20 C19 C24 Mo -56.12(15) . . . . ? C25 C19 C24 Mo 117.14(17) . . . . ? C22 C23 C24 C19 -18.4(3) . . . . ? Mo C23 C24 C19 -69.22(14) . . . . ? C22 C23 C24 Mo 50.80(18) . . . . ? N1 Mo C24 C19 -56.82(14) . . . . ? N2 Mo C24 C19 -156.84(12) . . . . ? N3 Mo C24 C19 131.83(12) . . . . ? C21 Mo C24 C19 64.20(12) . . . . ? C20 Mo C24 C19 29.04(11) . . . . ? C23 Mo C24 C19 121.90(18) . . . . ? C22 Mo C24 C19 98.07(13) . . . . ? N1 Mo C24 C23 -178.71(11) . . . . ? N2 Mo C24 C23 81.27(12) . . . . ? N3 Mo C24 C23 9.93(17) . . . . ? C21 Mo C24 C23 -57.70(12) . . . . ? C20 Mo C24 C23 -92.86(13) . . . . ? C19 Mo C24 C23 -121.90(18) . . . . ? C22 Mo C24 C23 -23.83(11) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.332 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.053