Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2000-09-21 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1beta3 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic _audit_update_record ? #------------------ SUBMISSION DETAILS --------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Muir, Kenneth W.' _publ_contact_author_address ; Department of Chemistry University of Glasgow Glasgow G12 8QQ Scotland UK ; _publ_contact_author_email ken@chem.gla.ac.uk _publ_contact_author_fax '44(141)3304888' _publ_contact_author_phone '44(141)3305345' _publ_requested_journal 'Dalton Transactions' _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; ; _publ_requested_category ? #------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------# #------------------ TITLE AND AUTHOR LIST------------------------------------# _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Muir, Kenneth W.' ; Department of Chemistry University of Glasgow Glasgow G12 8QQ Scotland UK ; _publ_section_references ; Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft, The Netherlands. Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565. Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837. Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4 Diffractometer Data. University of Marburg, Germany. Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National Laboratory, Tennessee, USA. Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany. ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_km1299 _database_code_CSD 161768 _audit_creation_date 2000-09-21T15:48:50-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ------------------------------------# _chemical_formula_moiety 'C15 H23 Mo2 N O S3' _chemical_formula_sum 'C15 H23 Mo2 N O S3' _chemical_formula_weight 521.4 #------------------ UNIT CELL INFORMATION -----------------------------------# _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P bca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 15.790(6) _cell_length_b 13.841(5) _cell_length_c 16.717(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3653(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.3 #------------------ CRYSTAL INFORMATION -------------------------------------# _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.896 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 1.716 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.7657 _exptl_absorpt_correction_T_max 0.861 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0660 0 0 -1 0.0660 1 1 1 0.0550 -1 -1 -1 0.0550 -1 1 0 0.0860 1 -1 0 0.0860 _exptl_absorpt_process_details ; (see. N.W. Alcock (1970). Cryst. Computing, p271) ; #------------------ DATA COLLECTION INFORMATION -----------------------------# _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_measurement_device_type 'Enraf Nonius TurboCAD4' _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_method 'non-profiled omega scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 129 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 7 -3 -3 3 -7 5 -5 -3 _diffrn_reflns_number 5371 _diffrn_reflns_av_R_equivalents 0.1271 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 26.49 _diffrn_reflns_theta_full 26.49 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _reflns_number_total 3767 _reflns_number_gt 1793 _reflns_threshold_expression >2sigma(I) #------------------ COMPUTER PROGRAMS USED ----------------------------------# _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_cell_refinement 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Farrugia, 1997)' _computing_publication_material 'WINGX (Farrugia, 1999)' #------------------ REFINEMENT INFORMATION ----------------------------------# _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^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3767 _refine_ls_number_parameters 204 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1584 _refine_ls_goodness_of_fit_ref 0.852 _refine_ls_restrained_S_all 0.852 _refine_ls_shift/su_max 0.002 _refine_diff_density_max 1.23 _refine_diff_density_min -0.97 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# 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 0 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly Mo1 Mo 0.59140(5) 0.19895(6) -0.13183(5) 0.0296(2) Uani 1 d . . . Mo2 Mo 0.68610(5) 0.31260(6) -0.22977(5) 0.0293(2) Uani 1 d . . . S1 S 0.74322(17) 0.17444(19) -0.15555(15) 0.0368(6) Uani 1 d . . . S2 S 0.61104(17) 0.16899(17) -0.27382(16) 0.0358(6) Uani 1 d . . . S3 S 0.53786(17) 0.34416(18) -0.19567(17) 0.0362(6) Uani 1 d . . . O1 O 0.6314(4) 0.2967(5) -0.0387(4) 0.0379(16) Uani 1 d . . . N1 N 0.7081(6) 0.3922(6) -0.1198(5) 0.035(2) Uani 1 d . . . H1 H 0.753(7) 0.415(8) -0.101(7) 0.05(3) Uiso 1 d . . . C1 C 0.8102(7) 0.2060(9) -0.0706(6) 0.048(3) Uani 1 d . . . H1A H 0.8283 0.272 -0.0756 0.072 Uiso 1 calc R . . H1B H 0.8588 0.1644 -0.0696 0.072 Uiso 1 calc R . . H1C H 0.7786 0.1984 -0.0219 0.072 Uiso 1 calc R . . C2 C 0.5183(7) 0.1958(9) -0.3339(7) 0.048(3) Uani 1 d . . . H2A H 0.4988 0.26 -0.322 0.072 Uiso 1 calc R . . H2B H 0.4743 0.1502 -0.3218 0.072 Uiso 1 calc R . . H2C H 0.5326 0.1915 -0.3895 0.072 Uiso 1 calc R . . C3 C 0.5142(8) 0.4425(8) -0.1296(7) 0.057(3) Uani 1 d . . . H3A H 0.5225 0.4222 -0.0753 0.085 Uiso 1 calc R . . H3B H 0.4564 0.4621 -0.137 0.085 Uiso 1 calc R . . H3C H 0.5511 0.4958 -0.1412 0.085 Uiso 1 calc R . . C4 C 0.6779(7) 0.3702(8) -0.0502(7) 0.038(3) Uani 1 d . . . C5 C 0.6995(7) 0.4314(7) 0.0241(6) 0.054(3) Uani 1 d . . . H5A H 0.7374 0.396 0.0581 0.081 Uiso 1 calc R . . H5B H 0.6484 0.4458 0.0529 0.081 Uiso 1 calc R . . H5C H 0.726 0.4906 0.0077 0.081 Uiso 1 calc R . . C11 C 0.4735(7) 0.1096(8) -0.1391(6) 0.053(3) Uani 1 d R . . H11 H 0.4395 0.1152 -0.1843 0.063 Uiso 1 calc R . . C12 C 0.4658(7) 0.1630(8) -0.0700(7) 0.049(3) Uani 1 d . . . H12 H 0.4265 0.2117 -0.0608 0.059 Uiso 1 calc R . . C13 C 0.5258(8) 0.1319(10) -0.0178(8) 0.059(4) Uani 1 d . . . H13 H 0.5328 0.1546 0.0342 0.071 Uiso 1 calc R . . C14 C 0.5728(9) 0.0642(9) -0.0521(10) 0.071(4) Uani 1 d . . . H14 H 0.6193 0.034 -0.0288 0.086 Uiso 1 calc R . . C15 C 0.5414(9) 0.0452(8) -0.1296(8) 0.059(4) Uani 1 d . . . H15 H 0.5614 0 -0.1662 0.071 Uiso 1 calc R . . C21 C 0.7504(15) 0.4442(9) -0.2837(8) 0.091(6) Uani 1 d . . . H21 H 0.7534 0.5021 -0.2556 0.109 Uiso 1 calc R . . C22 C 0.6845(10) 0.4168(11) -0.3414(8) 0.071(4) Uani 1 d . . . H22 H 0.6367 0.4513 -0.3569 0.085 Uiso 1 calc R . . C23 C 0.7108(8) 0.3289(9) -0.3661(7) 0.050(3) Uani 1 d . . . H23 H 0.6825 0.2931 -0.4049 0.06 Uiso 1 calc R . . C24 C 0.7803(10) 0.2984(13) -0.3304(8) 0.074(4) Uani 1 d . . . H24 H 0.8062 0.239 -0.3394 0.089 Uiso 1 calc R . . C25 C 0.8083(9) 0.3669(16) -0.2784(10) 0.085(5) Uani 1 d . . . H25 H 0.856 0.3634 -0.2459 0.102 Uiso 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 0.0318(4) 0.0235(4) 0.0336(4) -0.0009(4) 0.0014(4) -0.0037(4) Mo2 0.0303(4) 0.0292(4) 0.0284(4) -0.0018(4) 0.0016(4) -0.0027(4) S1 0.0363(14) 0.0355(14) 0.0385(15) -0.0061(12) -0.0017(12) 0.0055(12) S2 0.0428(15) 0.0305(13) 0.0341(14) -0.0056(11) -0.0013(13) -0.0012(11) S3 0.0334(14) 0.0295(13) 0.0458(15) -0.0010(12) -0.0008(13) 0.0053(11) O1 0.039(4) 0.036(4) 0.039(4) 0.000(3) -0.008(3) -0.016(3) N1 0.036(5) 0.037(5) 0.033(5) -0.003(4) -0.012(4) -0.007(4) C1 0.038(6) 0.068(8) 0.039(6) 0.001(6) -0.007(5) 0.004(6) C2 0.043(6) 0.056(7) 0.045(6) -0.013(6) -0.012(5) 0.001(6) C3 0.072(9) 0.035(6) 0.063(8) -0.015(6) 0.000(7) 0.020(6) C4 0.036(6) 0.041(6) 0.038(6) -0.011(5) -0.009(5) 0.000(5) C5 0.073(9) 0.039(6) 0.049(7) -0.017(6) 0.002(7) -0.022(6) C11 0.039(6) 0.051(7) 0.068(9) -0.004(7) -0.004(7) -0.016(6) C12 0.046(7) 0.042(6) 0.059(8) 0.012(6) 0.020(7) -0.001(6) C13 0.062(8) 0.060(8) 0.056(8) 0.007(7) 0.021(8) -0.009(7) C14 0.073(10) 0.041(7) 0.100(12) 0.043(8) -0.015(9) -0.016(7) C15 0.085(10) 0.030(6) 0.061(8) -0.006(6) 0.029(9) -0.029(7) C21 0.192(18) 0.032(7) 0.049(8) -0.013(6) 0.057(12) -0.064(10) C22 0.097(11) 0.060(9) 0.055(9) 0.032(7) 0.031(9) 0.011(9) C23 0.054(7) 0.058(8) 0.037(6) 0.003(6) 0.005(6) -0.013(6) C24 0.074(10) 0.105(12) 0.044(7) -0.016(9) 0.027(8) 0.026(10) C25 0.042(8) 0.145(16) 0.066(11) 0.032(12) 0.005(8) -0.042(10) #------------------ MOLECULAR GEOMETRY --------------------------------------# _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 O1 2.157(7) . ? Mo1 C11 2.238(8) . ? Mo1 C15 2.270(10) . ? Mo1 C12 2.291(11) . ? Mo1 C14 2.310(11) . ? Mo1 C13 2.360(12) . ? Mo1 S3 2.428(3) . ? Mo1 S2 2.430(3) . ? Mo1 S1 2.453(3) . ? Mo1 Mo2 2.7186(14) . ? Mo2 N1 2.171(9) . ? Mo2 C25 2.224(12) . ? Mo2 C24 2.254(12) . ? Mo2 C21 2.271(11) . ? Mo2 C23 2.323(12) . ? Mo2 C22 2.359(12) . ? Mo2 S2 2.428(3) . ? Mo2 S3 2.448(3) . ? Mo2 S1 2.452(3) . ? S1 C1 1.823(11) . ? S2 C2 1.814(10) . ? S3 C3 1.792(10) . ? O1 C4 1.269(12) . ? N1 C4 1.293(14) . ? C4 C5 1.543(13) . ? C11 C12 1.376(14) . ? C11 C15 1.403(17) . ? C12 C13 1.359(17) . ? C13 C14 1.326(18) . ? C14 C15 1.412(18) . ? C21 C25 1.41(2) . ? C21 C22 1.47(2) . ? C22 C23 1.351(18) . ? C23 C24 1.319(17) . ? C24 C25 1.36(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mo1 C11 129.0(3) . . ? O1 Mo1 C15 132.7(4) . . ? C11 Mo1 C15 36.3(4) . . ? O1 Mo1 C12 93.7(4) . . ? C11 Mo1 C12 35.4(4) . . ? C15 Mo1 C12 59.2(4) . . ? O1 Mo1 C14 97.3(5) . . ? C11 Mo1 C14 58.6(5) . . ? C15 Mo1 C14 35.9(5) . . ? C12 Mo1 C14 56.9(5) . . ? O1 Mo1 C13 78.0(4) . . ? C11 Mo1 C13 57.4(4) . . ? C15 Mo1 C13 57.7(5) . . ? C12 Mo1 C13 33.9(4) . . ? C14 Mo1 C13 33.0(5) . . ? O1 Mo1 S3 84.3(2) . . ? C11 Mo1 S3 98.3(3) . . ? C15 Mo1 S3 131.5(4) . . ? C12 Mo1 S3 94.4(3) . . ? C14 Mo1 S3 151.3(4) . . ? C13 Mo1 S3 121.9(4) . . ? O1 Mo1 S2 140.77(19) . . ? C11 Mo1 S2 87.6(2) . . ? C15 Mo1 S2 84.3(3) . . ? C12 Mo1 S2 120.9(3) . . ? C14 Mo1 S2 116.2(4) . . ? C13 Mo1 S2 141.1(3) . . ? S3 Mo1 S2 75.89(9) . . ? O1 Mo1 S1 85.24(19) . . ? C11 Mo1 S1 136.7(3) . . ? C15 Mo1 S1 102.3(4) . . ? C12 Mo1 S1 152.7(3) . . ? C14 Mo1 S1 96.1(4) . . ? C13 Mo1 S1 120.3(4) . . ? S3 Mo1 S1 112.56(10) . . ? S2 Mo1 S1 72.17(9) . . ? O1 Mo1 Mo2 84.86(18) . . ? C11 Mo1 Mo2 138.1(3) . . ? C15 Mo1 Mo2 138.0(3) . . ? C12 Mo1 Mo2 150.9(3) . . ? C14 Mo1 Mo2 152.1(4) . . ? C13 Mo1 Mo2 162.8(3) . . ? S3 Mo1 Mo2 56.48(7) . . ? S2 Mo1 Mo2 55.95(7) . . ? S1 Mo1 Mo2 56.31(7) . . ? N1 Mo2 C25 89.9(6) . . ? N1 Mo2 C24 124.8(5) . . ? C25 Mo2 C24 35.4(6) . . ? N1 Mo2 C21 81.8(4) . . ? C25 Mo2 C21 36.5(6) . . ? C24 Mo2 C21 58.6(6) . . ? N1 Mo2 C23 139.0(4) . . ? C25 Mo2 C23 57.5(5) . . ? C24 Mo2 C23 33.4(4) . . ? C21 Mo2 C23 57.2(4) . . ? N1 Mo2 C22 111.2(5) . . ? C25 Mo2 C22 60.9(6) . . ? C24 Mo2 C22 58.0(6) . . ? C21 Mo2 C22 36.9(6) . . ? C23 Mo2 C22 33.5(4) . . ? N1 Mo2 S2 138.6(2) . . ? C25 Mo2 S2 126.1(6) . . ? C24 Mo2 S2 91.4(5) . . ? C21 Mo2 S2 138.9(4) . . ? C23 Mo2 S2 82.2(3) . . ? C22 Mo2 S2 104.8(4) . . ? N1 Mo2 S3 82.3(3) . . ? C25 Mo2 S3 148.7(6) . . ? C24 Mo2 S3 145.1(4) . . ? C21 Mo2 S3 112.1(6) . . ? C23 Mo2 S3 111.8(3) . . ? C22 Mo2 S3 93.7(4) . . ? S2 Mo2 S3 75.53(9) . . ? N1 Mo2 S1 84.7(2) . . ? C25 Mo2 S1 97.4(5) . . ? C24 Mo2 S1 93.8(4) . . ? C21 Mo2 S1 131.4(6) . . ? C23 Mo2 S1 120.7(3) . . ? C22 Mo2 S1 151.8(4) . . ? S2 Mo2 S1 72.22(10) . . ? S3 Mo2 S1 111.91(9) . . ? N1 Mo2 Mo1 82.6(2) . . ? C25 Mo2 Mo1 153.2(5) . . ? C24 Mo2 Mo1 139.6(5) . . ? C21 Mo2 Mo1 161.6(4) . . ? C23 Mo2 Mo1 137.7(3) . . ? C22 Mo2 Mo1 145.5(4) . . ? S2 Mo2 Mo1 55.99(8) . . ? S3 Mo2 Mo1 55.75(7) . . ? S1 Mo2 Mo1 56.37(7) . . ? C1 S1 Mo2 114.9(4) . . ? C1 S1 Mo1 114.0(4) . . ? Mo2 S1 Mo1 67.32(7) . . ? C2 S2 Mo2 113.2(4) . . ? C2 S2 Mo1 113.7(4) . . ? Mo2 S2 Mo1 68.06(7) . . ? C3 S3 Mo1 115.5(4) . . ? C3 S3 Mo2 118.6(4) . . ? Mo1 S3 Mo2 67.77(7) . . ? C4 O1 Mo1 124.3(7) . . ? C4 N1 Mo2 125.7(7) . . ? O1 C4 N1 122.6(9) . . ? O1 C4 C5 116.5(9) . . ? N1 C4 C5 120.9(9) . . ? C12 C11 C15 108.3(11) . . ? C12 C11 Mo1 74.4(6) . . ? C15 C11 Mo1 73.1(6) . . ? C13 C12 C11 107.9(11) . . ? C13 C12 Mo1 75.8(7) . . ? C11 C12 Mo1 70.2(6) . . ? C14 C13 C12 109.6(13) . . ? C14 C13 Mo1 71.5(7) . . ? C12 C13 Mo1 70.3(7) . . ? C13 C14 C15 109.4(13) . . ? C13 C14 Mo1 75.6(7) . . ? C15 C14 Mo1 70.5(6) . . ? C11 C15 C14 104.7(11) . . ? C11 C15 Mo1 70.7(5) . . ? C14 C15 Mo1 73.6(6) . . ? C25 C21 C22 107.8(12) . . ? C25 C21 Mo2 69.9(7) . . ? C22 C21 Mo2 74.8(7) . . ? C23 C22 C21 102.4(13) . . ? C23 C22 Mo2 71.8(7) . . ? C21 C22 Mo2 68.3(7) . . ? C24 C23 C22 114.0(14) . . ? C24 C23 Mo2 70.4(7) . . ? C22 C23 Mo2 74.7(7) . . ? C23 C24 C25 109.6(15) . . ? C23 C24 Mo2 76.2(8) . . ? C25 C24 Mo2 71.1(7) . . ? C24 C25 C21 106.1(14) . . ? C24 C25 Mo2 73.5(8) . . ? C21 C25 Mo2 73.5(8) . . ?