Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 _publ_contact_author_name 'Prof Matthias Tamm' _publ_contact_author_address ; Lehrstuhl fur Anorganische Chemie Technische Universitat Munchen Anorganisch-chemisches Institut Lichtenbergstr. 4 Garching 85747 GERMANY ; _publ_contact_author_phone '49 89 289 13080' _publ_contact_author_fax '49 89 289 13473' _publ_contact_author_email matthias.tamm@ch.tum.de _publ_requested_journal 'Dalton Trans.' _publ_requested_coeditor_name ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; Mono- and Dinuclear Molybdenum Complexes with Sterically Demanding Cycloheptatrienyl Ligands ; loop_ _publ_author_name _publ_author_address 'Tamm, Matthias' ; Anorganisch-Chemisches Institut Lehrstuhl fur Anorganische Chemie Technische Universitat Munchen Lichtenbergstr. 4 D-85747 Munchen Bundesrepublik Deutschland ; 'Bannenberg, Thomas' ; Anorganisch-Chemisches Institut Lehrstuhl fur Anorganische Chemie Technische Universitat Munchen Lichtenbergstr. 4 D-85747 Munchen Bundesrepublik Deutschland ; 'Frohlich, Roland' ; Organisch-Chemisches Institut der Universitat Munster Corrensstrasse 40 D-48149 Munster Bundesrepublik Deutschland ; 'Grimme, Stefan' ; Organisch-Chemisches Institut der Universitat Munster Corrensstrasse 40 D-48149 Munster Bundesrepublik Deutschland ; 'Gerenkamp, Mareike' ; Organisch-Chemisches Institut der Universitat Munster Corrensstrasse 40 D-48149 Munster Bundesrepublik Deutschland ; #========================================================================== data_single _database_code_depnum_ccdc_archive 'CCDC 224062' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H31 B F4 Mo O3 Si3' _chemical_formula_weight 574.46 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' 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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/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 14.047(5) _cell_length_b 9.928(4) _cell_length_c 19.079(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.827(7) _cell_angle_gamma 90.00 _cell_volume 2647.0(17) _cell_formula_units_Z 4 _cell_measurement_temperature 153(1) _cell_measurement_reflns_used 900 _cell_measurement_theta_min 1 _cell_measurement_theta_max 22.5 _exptl_crystal_description needles _exptl_crystal_colour orange _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1176 _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_type multi-scan _exptl_special_details ; ? ; _exptl_absorpt_correction_T_min 0.7642 _exptl_absorpt_correction_T_max 0.9479 _exptl_absorpt_process_details ; Corrections were done with the SADABS program, utilizing the none merged raw data obtained from the integration process. Integration and final cell refinement were done with SAINT. SADABS reports Tmin 0.613383 ; _diffrn_ambient_temperature 153(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Omega and Phi scans' _diffrn_detector_area_resol_mean 80 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20307 _diffrn_reflns_av_R_equivalents 0.0794 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4669 _reflns_number_gt 3266 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker AXS, 2000)' _computing_cell_refinement 'SAINT (Bruker AXS, 2000)' _computing_data_reduction 'SAINT,SADABS (Bruker AXS, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565 ; _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^)+(0.0316P)^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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4669 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0744 _refine_ls_wR_factor_gt 0.0697 _refine_ls_goodness_of_fit_ref 0.882 _refine_ls_restrained_S_all 0.882 _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 0.52769(2) 0.45685(3) 0.768326(15) 0.01976(9) Uani 1 1 d . . . O17 O 0.5353(2) 0.7373(3) 0.68978(16) 0.0549(9) Uani 1 1 d . . . O18 O 0.5797(2) 0.6196(3) 0.90945(14) 0.0456(8) Uani 1 1 d . . . O19 O 0.74910(19) 0.4424(3) 0.75411(15) 0.0508(8) Uani 1 1 d . . . Si1 Si 0.28839(7) 0.52989(11) 0.84787(5) 0.0254(2) Uani 1 1 d . . . Si2 Si 0.58243(7) 0.13952(10) 0.88591(5) 0.0227(2) Uani 1 1 d . . . Si3 Si 0.55372(8) 0.26342(13) 0.59538(5) 0.0363(3) Uani 1 1 d . . . C1 C 0.3712(2) 0.4197(3) 0.79917(17) 0.0205(8) Uani 1 1 d . . . C2 C 0.4363(2) 0.3283(4) 0.83626(17) 0.0208(8) Uani 1 1 d . . . H2 H 0.4308 0.3260 0.8855 0.027 Uiso 1 1 calc . . . C3 C 0.5070(2) 0.2409(3) 0.81542(16) 0.0182(8) Uani 1 1 d . . . C4 C 0.5331(2) 0.2316(4) 0.74538(17) 0.0208(8) Uani 1 1 d . . . H4 H 0.5859 0.1736 0.7410 0.027 Uiso 1 1 calc . . . C5 C 0.4959(2) 0.2917(4) 0.68046(17) 0.0218(8) Uani 1 1 d . . . C6 C 0.4218(2) 0.3874(4) 0.67501(17) 0.0229(8) Uani 1 1 d . . . H6 H 0.4058 0.4210 0.6287 0.030 Uiso 1 1 calc . . . C7 C 0.3669(2) 0.4427(4) 0.72602(17) 0.0234(8) Uani 1 1 d . . . H7 H 0.3194 0.5054 0.7081 0.030 Uiso 1 1 calc . . . C8 C 0.3129(3) 0.7076(4) 0.8259(2) 0.0406(11) Uani 1 1 d . . . H8A H 0.2996 0.7208 0.7765 0.053 Uiso 1 1 calc . . . H8B H 0.3783 0.7277 0.8397 0.053 Uiso 1 1 calc . . . H8C H 0.2734 0.7654 0.8501 0.053 Uiso 1 1 calc . . . C9 C 0.1640(3) 0.4809(4) 0.8161(2) 0.0373(10) Uani 1 1 d . . . H9A H 0.1531 0.4963 0.7668 0.048 Uiso 1 1 calc . . . H9B H 0.1204 0.5332 0.8396 0.048 Uiso 1 1 calc . . . H9C H 0.1548 0.3881 0.8256 0.048 Uiso 1 1 calc . . . C10 C 0.3135(3) 0.5014(4) 0.94411(19) 0.0379(11) Uani 1 1 d . . . H10A H 0.3775 0.5270 0.9590 0.049 Uiso 1 1 calc . . . H10B H 0.3050 0.4087 0.9542 0.049 Uiso 1 1 calc . . . H10C H 0.2707 0.5539 0.9684 0.049 Uiso 1 1 calc . . . C11 C 0.5437(3) 0.1776(4) 0.97358(18) 0.0316(9) Uani 1 1 d . . . H11A H 0.5539 0.2704 0.9839 0.041 Uiso 1 1 calc . . . H11B H 0.5797 0.1247 1.0083 0.041 Uiso 1 1 calc . . . H11C H 0.4776 0.1572 0.9736 0.041 Uiso 1 1 calc . . . C12 C 0.7096(3) 0.1916(4) 0.8851(2) 0.0373(10) Uani 1 1 d . . . H12A H 0.7160 0.2841 0.8976 0.048 Uiso 1 1 calc . . . H12B H 0.7289 0.1785 0.8393 0.048 Uiso 1 1 calc . . . H12C H 0.7487 0.1389 0.9181 0.048 Uiso 1 1 calc . . . C13 C 0.5651(3) -0.0387(4) 0.86162(19) 0.0373(10) Uani 1 1 d . . . H13A H 0.5859 -0.0536 0.8164 0.048 Uiso 1 1 calc . . . H13B H 0.4992 -0.0610 0.8606 0.048 Uiso 1 1 calc . . . H13C H 0.6013 -0.0936 0.8953 0.048 Uiso 1 1 calc . . . C14 C 0.5937(4) 0.4302(6) 0.5672(2) 0.0640(15) Uani 1 1 d . . . H14A H 0.5401 0.4887 0.5596 0.083 Uiso 1 1 calc . . . H14B H 0.6230 0.4210 0.5247 0.083 Uiso 1 1 calc . . . H14C H 0.6385 0.4667 0.6028 0.083 Uiso 1 1 calc . . . C15 C 0.4613(4) 0.1947(5) 0.5280(2) 0.0541(13) Uani 1 1 d . . . H15A H 0.4401 0.1097 0.5432 0.070 Uiso 1 1 calc . . . H15B H 0.4880 0.1842 0.4845 0.070 Uiso 1 1 calc . . . H15C H 0.4086 0.2551 0.5219 0.070 Uiso 1 1 calc . . . C16 C 0.6552(4) 0.1452(7) 0.6114(2) 0.084(2) Uani 1 1 d . . . H16A H 0.6324 0.0604 0.6256 0.109 Uiso 1 1 calc . . . H16B H 0.7001 0.1799 0.6475 0.109 Uiso 1 1 calc . . . H16C H 0.6853 0.1345 0.5693 0.109 Uiso 1 1 calc . . . C17 C 0.5311(3) 0.6376(4) 0.7173(2) 0.0337(10) Uani 1 1 d . . . C18 C 0.5616(3) 0.5606(4) 0.85872(19) 0.0282(9) Uani 1 1 d . . . C19 C 0.6690(3) 0.4487(4) 0.76022(18) 0.0326(9) Uani 1 1 d . . . B B 0.2434(4) 0.5967(6) 0.5747(2) 0.0385(12) Uani 1 1 d . . . F1 F 0.25876(15) 0.4652(2) 0.55767(11) 0.0418(6) Uani 1 1 d . . . F2 F 0.1851(2) 0.6016(4) 0.62840(13) 0.0872(11) Uani 1 1 d . . . F3 F 0.33058(19) 0.6552(3) 0.59758(13) 0.0590(8) Uani 1 1 d . . . F4 F 0.20148(18) 0.6663(3) 0.51643(12) 0.0555(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.02013(16) 0.02106(16) 0.01788(15) 0.00246(16) 0.00090(11) -0.00159(16) O17 0.068(2) 0.0352(19) 0.061(2) 0.0196(17) 0.0002(17) -0.0083(17) O18 0.064(2) 0.0388(18) 0.0314(16) -0.0090(14) -0.0085(15) -0.0049(16) O19 0.0240(16) 0.075(2) 0.0549(19) 0.0054(18) 0.0098(13) -0.0097(17) Si1 0.0254(5) 0.0278(6) 0.0233(5) -0.0010(5) 0.0037(4) 0.0063(5) Si2 0.0252(6) 0.0236(6) 0.0196(5) 0.0027(4) 0.0035(4) 0.0050(5) Si3 0.0362(7) 0.0524(8) 0.0213(6) -0.0003(5) 0.0082(5) 0.0059(6) C1 0.0182(18) 0.021(2) 0.0225(18) -0.0015(15) 0.0018(15) -0.0007(15) C2 0.0219(19) 0.024(2) 0.0167(18) 0.0030(15) 0.0018(15) -0.0007(16) C3 0.0175(18) 0.0192(19) 0.0183(17) 0.0014(15) 0.0028(14) -0.0032(15) C4 0.0173(18) 0.022(2) 0.0231(19) -0.0011(15) 0.0040(15) 0.0025(15) C5 0.0198(19) 0.028(2) 0.0177(18) -0.0026(16) 0.0032(15) -0.0016(17) C6 0.0213(19) 0.029(2) 0.0171(18) 0.0018(16) -0.0024(15) -0.0071(17) C7 0.0176(17) 0.026(2) 0.0260(18) 0.0024(17) -0.0018(14) 0.0038(17) C8 0.045(3) 0.033(2) 0.044(2) -0.005(2) 0.003(2) 0.011(2) C9 0.025(2) 0.046(3) 0.041(2) -0.005(2) 0.0082(18) 0.007(2) C10 0.044(2) 0.044(3) 0.026(2) -0.0060(18) 0.0070(18) 0.010(2) C11 0.034(2) 0.040(2) 0.0199(19) 0.0035(18) 0.0016(17) 0.007(2) C12 0.025(2) 0.049(3) 0.036(2) 0.012(2) 0.0003(18) 0.005(2) C13 0.055(3) 0.030(2) 0.028(2) 0.008(2) 0.0085(18) 0.014(2) C14 0.070(3) 0.083(4) 0.043(3) 0.003(3) 0.025(2) -0.023(3) C15 0.071(3) 0.060(3) 0.031(2) -0.005(2) 0.005(2) -0.006(3) C16 0.079(4) 0.137(6) 0.041(3) 0.018(3) 0.025(3) 0.064(4) C17 0.036(2) 0.030(2) 0.035(2) 0.004(2) 0.0003(19) -0.005(2) C18 0.031(2) 0.024(2) 0.029(2) 0.0043(19) -0.0002(16) -0.0073(18) C19 0.035(2) 0.036(2) 0.027(2) 0.005(2) 0.0044(17) -0.008(2) B 0.035(3) 0.052(3) 0.027(3) 0.008(2) 0.002(2) 0.014(3) F1 0.0426(13) 0.0389(14) 0.0425(13) 0.0001(13) -0.0020(11) 0.0006(13) F2 0.082(2) 0.138(3) 0.0461(16) 0.0206(18) 0.0295(15) 0.064(2) F3 0.0707(19) 0.0442(16) 0.0554(16) 0.0005(13) -0.0264(14) -0.0094(14) F4 0.0559(16) 0.0688(19) 0.0393(14) 0.0188(13) -0.0080(12) 0.0181(14) _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 C19 2.008(4) . ? Mo1 C18 2.024(4) . ? Mo1 C17 2.044(4) . ? Mo1 C4 2.281(4) . ? Mo1 C2 2.301(3) . ? Mo1 C6 2.306(3) . ? Mo1 C7 2.325(3) . ? Mo1 C3 2.354(3) . ? Mo1 C5 2.355(3) . ? Mo1 C1 2.362(3) . ? O17 C17 1.124(4) . ? O18 C18 1.138(4) . ? O19 C19 1.145(4) . ? Si1 C8 1.854(4) . ? Si1 C9 1.856(4) . ? Si1 C10 1.856(4) . ? Si1 C1 1.906(3) . ? Si2 C13 1.839(4) . ? Si2 C11 1.850(4) . ? Si2 C12 1.861(4) . ? Si2 C3 1.911(3) . ? Si3 C14 1.846(5) . ? Si3 C16 1.848(5) . ? Si3 C15 1.861(5) . ? Si3 C5 1.908(3) . ? C1 C7 1.409(5) . ? C1 C2 1.424(5) . ? C2 C3 1.407(5) . ? C3 C4 1.424(4) . ? C4 C5 1.425(4) . ? C5 C6 1.405(5) . ? C6 C7 1.413(5) . ? B F1 1.367(6) . ? B F2 1.376(5) . ? B F3 1.385(6) . ? B F4 1.388(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 C19 Mo1 C18 86.41(15) . . ? C19 Mo1 C17 85.87(16) . . ? C18 Mo1 C17 86.80(15) . . ? C19 Mo1 C4 83.88(15) . . ? C18 Mo1 C4 130.77(13) . . ? C17 Mo1 C4 140.01(14) . . ? C19 Mo1 C2 129.30(14) . . ? C18 Mo1 C2 84.18(13) . . ? C17 Mo1 C2 142.77(14) . . ? C4 Mo1 C2 66.16(12) . . ? C19 Mo1 C6 119.56(14) . . ? C18 Mo1 C6 152.55(14) . . ? C17 Mo1 C6 86.50(14) . . ? C4 Mo1 C6 65.81(12) . . ? C2 Mo1 C6 85.19(12) . . ? C19 Mo1 C7 154.70(13) . . ? C18 Mo1 C7 117.57(14) . . ? C17 Mo1 C7 87.50(14) . . ? C4 Mo1 C7 85.64(12) . . ? C2 Mo1 C7 65.41(12) . . ? C6 Mo1 C7 35.53(12) . . ? C19 Mo1 C3 98.84(14) . . ? C18 Mo1 C3 99.55(13) . . ? C17 Mo1 C3 172.28(13) . . ? C4 Mo1 C3 35.73(11) . . ? C2 Mo1 C3 35.17(11) . . ? C6 Mo1 C3 85.85(12) . . ? C7 Mo1 C3 85.66(12) . . ? C19 Mo1 C5 91.97(14) . . ? C18 Mo1 C5 166.46(13) . . ? C17 Mo1 C5 106.50(14) . . ? C4 Mo1 C5 35.75(11) . . ? C2 Mo1 C5 86.48(12) . . ? C6 Mo1 C5 35.08(12) . . ? C7 Mo1 C5 66.64(12) . . ? C3 Mo1 C5 67.40(12) . . ? C19 Mo1 C1 164.84(14) . . ? C18 Mo1 C1 90.66(13) . . ? C17 Mo1 C1 108.84(14) . . ? C4 Mo1 C1 86.82(12) . . ? C2 Mo1 C1 35.54(11) . . ? C6 Mo1 C1 66.55(12) . . ? C7 Mo1 C1 34.99(11) . . ? C3 Mo1 C1 66.97(11) . . ? C5 Mo1 C1 87.40(12) . . ? C8 Si1 C9 111.47(19) . . ? C8 Si1 C10 110.37(18) . . ? C9 Si1 C10 111.17(19) . . ? C8 Si1 C1 107.42(17) . . ? C9 Si1 C1 106.94(17) . . ? C10 Si1 C1 109.33(17) . . ? C13 Si2 C11 112.40(18) . . ? C13 Si2 C12 111.58(19) . . ? C11 Si2 C12 108.72(18) . . ? C13 Si2 C3 106.24(16) . . ? C11 Si2 C3 109.63(16) . . ? C12 Si2 C3 108.16(16) . . ? C14 Si3 C16 111.5(3) . . ? C14 Si3 C15 109.8(2) . . ? C16 Si3 C15 110.7(3) . . ? C14 Si3 C5 106.51(19) . . ? C16 Si3 C5 109.92(18) . . ? C15 Si3 C5 108.30(18) . . ? C7 C1 C2 123.8(3) . . ? C7 C1 Si1 115.0(2) . . ? C2 C1 Si1 121.1(2) . . ? C7 C1 Mo1 71.07(19) . . ? C2 C1 Mo1 69.89(19) . . ? Si1 C1 Mo1 131.41(17) . . ? C3 C2 C1 133.5(3) . . ? C3 C2 Mo1 74.49(19) . . ? C1 C2 Mo1 74.6(2) . . ? C2 C3 C4 124.1(3) . . ? C2 C3 Si2 118.9(2) . . ? C4 C3 Si2 116.7(2) . . ? C2 C3 Mo1 70.34(19) . . ? C4 C3 Mo1 69.3(2) . . ? Si2 C3 Mo1 131.84(16) . . ? C3 C4 C5 133.0(3) . . ? C3 C4 Mo1 74.9(2) . . ? C5 C4 Mo1 74.9(2) . . ? C6 C5 C4 123.4(3) . . ? C6 C5 Si3 114.4(2) . . ? C4 C5 Si3 121.9(3) . . ? C6 C5 Mo1 70.6(2) . . ? C4 C5 Mo1 69.31(19) . . ? Si3 C5 Mo1 129.91(18) . . ? C5 C6 C7 131.6(3) . . ? C5 C6 Mo1 74.37(19) . . ? C7 C6 Mo1 72.96(19) . . ? C1 C7 C6 130.4(3) . . ? C1 C7 Mo1 73.94(19) . . ? C6 C7 Mo1 71.51(19) . . ? O17 C17 Mo1 178.3(4) . . ? O18 C18 Mo1 179.3(4) . . ? O19 C19 Mo1 178.4(4) . . ? F1 B F2 109.3(4) . . ? F1 B F3 108.6(4) . . ? F2 B F3 108.9(4) . . ? F1 B F4 110.4(4) . . ? F2 B F4 110.0(4) . . ? F3 B F4 109.5(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.845 _refine_diff_density_min -0.331 _refine_diff_density_rms 0.082 #========================================================================== data_tam1553 _database_code_depnum_ccdc_archive 'CCDC 224063' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H45 B Cl2 F4 Mo' _chemical_formula_weight 647.30 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 14.4701(1) _cell_length_b 15.4805(1) _cell_length_c 16.2136(1) _cell_angle_alpha 109.688(1) _cell_angle_beta 108.658(1) _cell_angle_gamma 97.941(1) _cell_volume 3114.32(6) _cell_formula_units_Z 4 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.381 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 0.633 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8328 _exptl_absorpt_correction_T_max 0.9394 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21543 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0595 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 27.92 _reflns_number_total 14598 _reflns_number_gt 11215 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0213P)^2^+3.9113P] 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 'refined as rdiding atoms' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14598 _refine_ls_number_parameters 691 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0674 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.0952 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Mo1A Mo 0.469311(16) 0.352174(17) 0.703758(16) 0.02097(6) Uani 1 1 d . . . C1A C 0.3658(2) 0.19418(19) 0.6259(2) 0.0244(6) Uani 1 1 d . . . C2A C 0.4172(2) 0.21759(19) 0.72402(19) 0.0251(6) Uani 1 1 d . . . H2A H 0.3745 0.2006 0.7532 0.030 Uiso 1 1 calc R . . C3A C 0.5199(2) 0.2615(2) 0.78706(19) 0.0248(6) Uani 1 1 d . . . C4A C 0.5992(2) 0.2912(2) 0.7604(2) 0.0267(6) Uani 1 1 d . . . H4A H 0.6643 0.3178 0.8113 0.032 Uiso 1 1 calc R . . C5A C 0.59953(19) 0.2884(2) 0.6724(2) 0.0259(6) Uani 1 1 d . . . C6A C 0.5125(2) 0.2580(2) 0.5883(2) 0.0260(6) Uani 1 1 d . . . H6A H 0.5244 0.2668 0.5370 0.031 Uiso 1 1 calc R . . C7A C 0.4108(2) 0.2168(2) 0.56788(19) 0.0248(6) Uani 1 1 d . . . H7A H 0.3650 0.2018 0.5048 0.030 Uiso 1 1 calc R . . C8A C 0.4126(2) 0.4562(2) 0.6340(2) 0.0301(6) Uani 1 1 d . . . C9A C 0.3425(2) 0.4297(2) 0.6710(2) 0.0289(6) Uani 1 1 d . . . H9A H 0.2732 0.3997 0.6294 0.035 Uiso 1 1 calc R . . C10A C 0.3727(2) 0.4465(2) 0.7677(2) 0.0290(6) Uani 1 1 d . . . C11A C 0.4763(2) 0.4888(2) 0.8279(2) 0.0303(6) Uani 1 1 d . . . H11A H 0.4981 0.4976 0.8928 0.036 Uiso 1 1 calc R . . C12A C 0.5486(2) 0.5183(2) 0.7941(2) 0.0313(6) Uani 1 1 d . . . C13A C 0.5152(2) 0.5002(2) 0.6969(2) 0.0314(7) Uani 1 1 d . . . H13A H 0.5631 0.5180 0.6728 0.038 Uiso 1 1 calc R . . C14A C 0.3786(3) 0.4420(3) 0.5314(2) 0.0423(8) Uani 1 1 d . . . H14A H 0.3624 0.4995 0.5252 0.063 Uiso 1 1 calc R . . H14B H 0.3182 0.3874 0.4927 0.063 Uiso 1 1 calc R . . H14C H 0.4331 0.4299 0.5093 0.063 Uiso 1 1 calc R . . C15A C 0.2950(2) 0.4252(2) 0.8069(2) 0.0414(8) Uani 1 1 d . . . H15A H 0.2653 0.4788 0.8217 0.062 Uiso 1 1 calc R . . H15B H 0.3277 0.4157 0.8650 0.062 Uiso 1 1 calc R . . H15C H 0.2414 0.3672 0.7594 0.062 Uiso 1 1 calc R . . C16A C 0.6563(2) 0.5733(3) 0.8615(3) 0.0499(9) Uani 1 1 d . . . H16A H 0.7012 0.5621 0.8272 0.075 Uiso 1 1 calc R . . H16B H 0.6766 0.5520 0.9135 0.075 Uiso 1 1 calc R . . H16C H 0.6612 0.6416 0.8878 0.075 Uiso 1 1 calc R . . C17A C 0.2521(2) 0.1376(2) 0.5761(2) 0.0314(7) Uani 1 1 d . . . C18A C 0.1882(2) 0.1766(3) 0.5096(3) 0.0591(11) Uani 1 1 d . . . H18A H 0.1178 0.1367 0.4784 0.089 Uiso 1 1 calc R . . H18B H 0.2153 0.1757 0.4612 0.089 Uiso 1 1 calc R . . H18C H 0.1906 0.2422 0.5465 0.089 Uiso 1 1 calc R . . C19A C 0.2499(3) 0.0353(2) 0.5179(3) 0.0506(9) Uani 1 1 d . . . H19A H 0.1795 -0.0047 0.4843 0.076 Uiso 1 1 calc R . . H19B H 0.2891 0.0096 0.5608 0.076 Uiso 1 1 calc R . . H19C H 0.2796 0.0358 0.4715 0.076 Uiso 1 1 calc R . . C20A C 0.2017(2) 0.1343(3) 0.6454(2) 0.0447(8) Uani 1 1 d . . . H20A H 0.2059 0.1994 0.6856 0.067 Uiso 1 1 calc R . . H20B H 0.2367 0.1040 0.6855 0.067 Uiso 1 1 calc R . . H20C H 0.1304 0.0974 0.6093 0.067 Uiso 1 1 calc R . . C21A C 0.5482(2) 0.2723(2) 0.8915(2) 0.0342(7) Uani 1 1 d . . . C22A C 0.6439(3) 0.3537(4) 0.9623(3) 0.0751(15) Uani 1 1 d . . . H22A H 0.6529 0.3626 1.0275 0.113 Uiso 1 1 calc R . . H22B H 0.6368 0.4128 0.9542 0.113 Uiso 1 1 calc R . . H22C H 0.7030 0.3379 0.9506 0.113 Uiso 1 1 calc R . . C23A C 0.5661(4) 0.1787(4) 0.8940(3) 0.0859(17) Uani 1 1 d . . . H23A H 0.5839 0.1825 0.9590 0.129 Uiso 1 1 calc R . . H23B H 0.6217 0.1665 0.8738 0.129 Uiso 1 1 calc R . . H23C H 0.5042 0.1266 0.8508 0.129 Uiso 1 1 calc R . . C24A C 0.4658(3) 0.2935(3) 0.9284(2) 0.0495(9) Uani 1 1 d . . . H24A H 0.4036 0.2408 0.8893 0.074 Uiso 1 1 calc R . . H24B H 0.4523 0.3527 0.9250 0.074 Uiso 1 1 calc R . . H24C H 0.4884 0.3005 0.9947 0.074 Uiso 1 1 calc R . . C25A C 0.7024(2) 0.3214(2) 0.6654(2) 0.0328(7) Uani 1 1 d . . . C26A C 0.7044(2) 0.3992(3) 0.6273(3) 0.0450(9) Uani 1 1 d . . . H26A H 0.7008 0.4576 0.6734 0.067 Uiso 1 1 calc R . . H26B H 0.6463 0.3778 0.5666 0.067 Uiso 1 1 calc R . . H26C H 0.7675 0.4121 0.6176 0.067 Uiso 1 1 calc R . . C27A C 0.7934(2) 0.3573(3) 0.7600(3) 0.0484(9) Uani 1 1 d . . . H27A H 0.8558 0.3753 0.7507 0.073 Uiso 1 1 calc R . . H27B H 0.7966 0.3067 0.7835 0.073 Uiso 1 1 calc R . . H27C H 0.7863 0.4131 0.8065 0.073 Uiso 1 1 calc R . . C28A C 0.7149(3) 0.2314(3) 0.5956(3) 0.0494(9) Uani 1 1 d . . . H28A H 0.7812 0.2464 0.5922 0.074 Uiso 1 1 calc R . . H28B H 0.6612 0.2104 0.5322 0.074 Uiso 1 1 calc R . . H28C H 0.7102 0.1804 0.6183 0.074 Uiso 1 1 calc R . . Mo1B Mo 0.901592(16) 0.218215(16) 0.233466(16) 0.02070(6) Uani 1 1 d . . . C1B C 0.8985(2) 0.2587(2) 0.1080(2) 0.0266(6) Uani 1 1 d . . . C2B C 0.8533(2) 0.1595(2) 0.07249(19) 0.0283(6) Uani 1 1 d . . . H2B H 0.8775 0.1211 0.0292 0.034 Uiso 1 1 calc R . . C3B C 0.77866(19) 0.1071(2) 0.08955(19) 0.0258(6) Uani 1 1 d . . . C4B C 0.73136(19) 0.14679(19) 0.15245(19) 0.0245(6) Uani 1 1 d . . . H4B H 0.6852 0.1006 0.1573 0.029 Uiso 1 1 calc R . . C5B C 0.74039(18) 0.2417(2) 0.20869(18) 0.0229(6) Uani 1 1 d . . . C6B C 0.80764(19) 0.32258(19) 0.21702(19) 0.0241(6) Uani 1 1 d . . . H6B H 0.8066 0.3819 0.2596 0.029 Uiso 1 1 calc R . . C7B C 0.87566(19) 0.3298(2) 0.1729(2) 0.0256(6) Uani 1 1 d . . . H7B H 0.9123 0.3932 0.1896 0.031 Uiso 1 1 calc R . . C8B C 1.0478(2) 0.3177(2) 0.3708(2) 0.0290(6) Uani 1 1 d . . . C9B C 1.0793(2) 0.2532(2) 0.3077(2) 0.0309(7) Uani 1 1 d . . . H9B H 1.1277 0.2778 0.2874 0.037 Uiso 1 1 calc R . . C10B C 1.0415(2) 0.1538(2) 0.2740(2) 0.0335(7) Uani 1 1 d . . . C11B C 0.9687(2) 0.1193(2) 0.3038(2) 0.0339(7) Uani 1 1 d . . . H11B H 0.9400 0.0524 0.2793 0.041 Uiso 1 1 calc R . . C12B C 0.9370(2) 0.1807(2) 0.3688(2) 0.0311(6) Uani 1 1 d . . . C13B C 0.9758(2) 0.2797(2) 0.4003(2) 0.0285(6) Uani 1 1 d . . . H13B H 0.9531 0.3220 0.4423 0.034 Uiso 1 1 calc R . . C14B C 1.0921(2) 0.4235(2) 0.4103(2) 0.0438(8) Uani 1 1 d . . . H14D H 1.1413 0.4459 0.4760 0.066 Uiso 1 1 calc R . . H14E H 1.0378 0.4551 0.4093 0.066 Uiso 1 1 calc R . . H14F H 1.1261 0.4386 0.3715 0.066 Uiso 1 1 calc R . . C15B C 1.0827(3) 0.0867(3) 0.2129(3) 0.0512(9) Uani 1 1 d . . . H15D H 1.1400 0.0731 0.2537 0.077 Uiso 1 1 calc R . . H15E H 1.1055 0.1162 0.1755 0.077 Uiso 1 1 calc R . . H15F H 1.0293 0.0270 0.1698 0.077 Uiso 1 1 calc R . . C16B C 0.8701(3) 0.1417(3) 0.4101(3) 0.0459(9) Uani 1 1 d . . . H16D H 0.9118 0.1286 0.4630 0.069 Uiso 1 1 calc R . . H16E H 0.8196 0.0826 0.3607 0.069 Uiso 1 1 calc R . . H16F H 0.8355 0.1887 0.4335 0.069 Uiso 1 1 calc R . . C17B C 0.9765(2) 0.2908(3) 0.0694(2) 0.0385(8) Uani 1 1 d . . . C18B C 1.0321(4) 0.2168(4) 0.0396(4) 0.0825(16) Uani 1 1 d . . . H18D H 0.9840 0.1603 -0.0160 0.124 Uiso 1 1 calc R . . H18E H 1.0625 0.1985 0.0923 0.124 Uiso 1 1 calc R . . H18F H 1.0856 0.2439 0.0234 0.124 Uiso 1 1 calc R . . C19B C 0.9166(3) 0.3088(4) -0.0158(3) 0.0773(15) Uani 1 1 d . . . H19D H 0.8855 0.3600 0.0047 0.116 Uiso 1 1 calc R . . H19E H 0.8635 0.2504 -0.0632 0.116 Uiso 1 1 calc R . . H19F H 0.9622 0.3275 -0.0441 0.116 Uiso 1 1 calc R . . C20B C 1.0583(3) 0.3828(3) 0.1419(3) 0.0721(14) Uani 1 1 d . . . H20D H 1.1051 0.3998 0.1140 0.108 Uiso 1 1 calc R . . H20E H 1.0958 0.3735 0.1989 0.108 Uiso 1 1 calc R . . H20F H 1.0265 0.4343 0.1593 0.108 Uiso 1 1 calc R . . C21B C 0.7424(2) -0.0030(2) 0.0348(2) 0.0349(7) Uani 1 1 d . . . C22B C 0.8103(3) -0.0446(3) -0.0137(3) 0.0725(14) Uani 1 1 d . . . H22D H 0.7826 -0.1141 -0.0468 0.109 Uiso 1 1 calc R . . H22E H 0.8788 -0.0288 0.0344 0.109 Uiso 1 1 calc R . . H22F H 0.8130 -0.0175 -0.0598 0.109 Uiso 1 1 calc R . . C23B C 0.6382(3) -0.0256(3) -0.0421(3) 0.0642(12) Uani 1 1 d . . . H23D H 0.6430 0.0081 -0.0827 0.096 Uiso 1 1 calc R . . H23E H 0.5913 -0.0051 -0.0124 0.096 Uiso 1 1 calc R . . H23F H 0.6130 -0.0946 -0.0810 0.096 Uiso 1 1 calc R . . C24B C 0.7339(5) -0.0555(3) 0.0981(3) 0.0884(17) Uani 1 1 d . . . H24D H 0.6867 -0.0346 0.1274 0.133 Uiso 1 1 calc R . . H24E H 0.8008 -0.0410 0.1481 0.133 Uiso 1 1 calc R . . H24F H 0.7086 -0.1244 0.0594 0.133 Uiso 1 1 calc R . . C25B C 0.6687(2) 0.2605(2) 0.2624(2) 0.0286(6) Uani 1 1 d . . . C26B C 0.6160(2) 0.1719(2) 0.2695(2) 0.0383(8) Uani 1 1 d . . . H26D H 0.6673 0.1460 0.3017 0.057 Uiso 1 1 calc R . . H26E H 0.5731 0.1236 0.2053 0.057 Uiso 1 1 calc R . . H26F H 0.5740 0.1895 0.3059 0.057 Uiso 1 1 calc R . . C27B C 0.5861(2) 0.2925(3) 0.2021(2) 0.0398(8) Uani 1 1 d . . . H27D H 0.5370 0.3049 0.2315 0.060 Uiso 1 1 calc R . . H27E H 0.5512 0.2420 0.1377 0.060 Uiso 1 1 calc R . . H27F H 0.6175 0.3509 0.1988 0.060 Uiso 1 1 calc R . . C28B C 0.7215(2) 0.3390(3) 0.3630(2) 0.0420(8) Uani 1 1 d . . . H28D H 0.6720 0.3496 0.3921 0.063 Uiso 1 1 calc R . . H28E H 0.7514 0.3981 0.3601 0.063 Uiso 1 1 calc R . . H28F H 0.7751 0.3196 0.4014 0.063 Uiso 1 1 calc R . . F1A F 0.05655(17) 0.30207(15) 0.62675(15) 0.0572(6) Uani 1 1 d . . . F2A F 0.04701(17) 0.42788(15) 0.74350(14) 0.0553(5) Uani 1 1 d . . . F3A F 0.09423(15) 0.44983(15) 0.63004(15) 0.0537(5) Uani 1 1 d . . . F4A F -0.06813(14) 0.37242(15) 0.59108(15) 0.0509(5) Uani 1 1 d . . . B1A B 0.0325(3) 0.3885(3) 0.6485(3) 0.0347(8) Uani 1 1 d . . . F1B F 0.31556(16) 0.22105(15) 0.35377(16) 0.0570(6) Uani 1 1 d . . . F2B F 0.3532(2) 0.2070(2) 0.22574(17) 0.0917(9) Uani 1 1 d . . . F3B F 0.30803(16) 0.33709(17) 0.29989(17) 0.0602(6) Uani 1 1 d . . . F4B F 0.45973(15) 0.31566(17) 0.36956(16) 0.0634(6) Uani 1 1 d . . . B1B B 0.3587(3) 0.2695(3) 0.3107(3) 0.0390(9) Uani 1 1 d . . . Cl11 Cl 0.15967(11) 0.26444(16) 0.88044(11) 0.1245(7) Uani 1 1 d . . . Cl12 Cl -0.02760(14) 0.13069(13) 0.74310(16) 0.1357(7) Uani 1 1 d . . . C101 C 0.0457(3) 0.2467(3) 0.7911(3) 0.0709(13) Uani 1 1 d . . . H10A H 0.0085 0.2905 0.8171 0.085 Uiso 1 1 calc R . . H10B H 0.0588 0.2617 0.7404 0.085 Uiso 1 1 calc R . . Cl21 Cl 0.72269(9) 0.05770(10) 0.75117(11) 0.0886(4) Uani 1 1 d . . . Cl22 Cl 0.51485(13) -0.00291(13) 0.62175(14) 0.1360(7) Uani 1 1 d . . . C102 C 0.6081(4) -0.0311(3) 0.6927(4) 0.0738(13) Uani 1 1 d . . . H10C H 0.6185 -0.0907 0.6537 0.089 Uiso 1 1 calc R . . H10D H 0.5865 -0.0435 0.7407 0.089 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 Mo1A 0.02031(11) 0.02177(13) 0.02220(12) 0.00947(10) 0.00924(9) 0.00632(9) C1A 0.0267(13) 0.0197(14) 0.0285(15) 0.0113(12) 0.0110(12) 0.0072(11) C2A 0.0273(14) 0.0250(15) 0.0300(15) 0.0153(12) 0.0151(12) 0.0083(11) C3A 0.0275(14) 0.0280(15) 0.0241(14) 0.0139(12) 0.0113(11) 0.0119(12) C4A 0.0215(13) 0.0278(16) 0.0294(15) 0.0121(13) 0.0076(11) 0.0077(11) C5A 0.0220(13) 0.0264(15) 0.0321(15) 0.0119(13) 0.0140(12) 0.0074(11) C6A 0.0323(14) 0.0269(15) 0.0257(14) 0.0126(12) 0.0169(12) 0.0107(12) C7A 0.0272(13) 0.0242(15) 0.0211(14) 0.0074(12) 0.0086(11) 0.0078(11) C8A 0.0380(16) 0.0255(16) 0.0328(16) 0.0142(13) 0.0158(13) 0.0163(13) C9A 0.0279(14) 0.0272(16) 0.0318(16) 0.0100(13) 0.0114(12) 0.0143(12) C10A 0.0307(15) 0.0247(15) 0.0344(16) 0.0097(13) 0.0170(13) 0.0119(12) C11A 0.0382(16) 0.0261(16) 0.0269(15) 0.0098(13) 0.0129(13) 0.0121(13) C12A 0.0303(15) 0.0213(15) 0.0354(17) 0.0071(13) 0.0093(13) 0.0060(12) C13A 0.0359(16) 0.0227(15) 0.0456(18) 0.0168(14) 0.0239(14) 0.0111(12) C14A 0.061(2) 0.042(2) 0.0352(18) 0.0229(16) 0.0211(16) 0.0263(17) C15A 0.0422(18) 0.044(2) 0.051(2) 0.0193(17) 0.0309(16) 0.0189(15) C16A 0.0357(18) 0.036(2) 0.056(2) 0.0075(17) 0.0078(16) -0.0029(15) C17A 0.0249(14) 0.0318(17) 0.0320(16) 0.0115(14) 0.0085(12) 0.0014(12) C18A 0.0278(17) 0.078(3) 0.064(3) 0.044(2) -0.0016(16) 0.0020(18) C19A 0.0430(19) 0.035(2) 0.052(2) -0.0014(17) 0.0194(17) -0.0077(15) C20A 0.0289(16) 0.050(2) 0.047(2) 0.0127(17) 0.0177(15) -0.0008(15) C21A 0.0347(16) 0.045(2) 0.0286(16) 0.0188(15) 0.0124(13) 0.0181(14) C22A 0.047(2) 0.124(4) 0.0263(19) 0.021(2) 0.0025(17) -0.007(2) C23A 0.165(5) 0.091(4) 0.050(3) 0.052(3) 0.055(3) 0.089(4) C24A 0.049(2) 0.077(3) 0.0292(18) 0.0240(19) 0.0204(16) 0.0220(19) C25A 0.0270(14) 0.0363(18) 0.0440(18) 0.0190(15) 0.0216(14) 0.0096(13) C26A 0.0382(18) 0.049(2) 0.067(2) 0.0329(19) 0.0331(18) 0.0130(16) C27A 0.0236(15) 0.065(3) 0.059(2) 0.028(2) 0.0174(15) 0.0068(15) C28A 0.0456(19) 0.049(2) 0.067(2) 0.0194(19) 0.0402(19) 0.0183(17) Mo1B 0.01822(11) 0.02175(13) 0.02268(12) 0.00886(10) 0.00848(9) 0.00655(9) C1B 0.0223(13) 0.0353(17) 0.0295(15) 0.0183(13) 0.0126(12) 0.0101(12) C2B 0.0283(14) 0.0354(17) 0.0221(14) 0.0083(13) 0.0133(12) 0.0122(12) C3B 0.0229(13) 0.0250(15) 0.0230(14) 0.0044(12) 0.0066(11) 0.0067(11) C4B 0.0209(13) 0.0220(14) 0.0292(15) 0.0087(12) 0.0105(11) 0.0046(11) C5B 0.0187(12) 0.0267(15) 0.0228(14) 0.0092(12) 0.0075(11) 0.0085(11) C6B 0.0263(13) 0.0196(14) 0.0289(15) 0.0103(12) 0.0117(12) 0.0104(11) C7B 0.0227(13) 0.0260(15) 0.0314(15) 0.0173(13) 0.0089(12) 0.0060(11) C8B 0.0218(13) 0.0319(16) 0.0274(15) 0.0136(13) 0.0015(11) 0.0050(12) C9B 0.0184(13) 0.0409(18) 0.0350(16) 0.0192(14) 0.0078(12) 0.0093(12) C10B 0.0245(14) 0.0404(19) 0.0344(17) 0.0150(15) 0.0068(13) 0.0171(13) C11B 0.0304(15) 0.0304(17) 0.0343(17) 0.0146(14) 0.0025(13) 0.0092(13) C12B 0.0278(14) 0.0377(18) 0.0292(16) 0.0211(14) 0.0057(12) 0.0080(13) C13B 0.0258(14) 0.0339(17) 0.0232(14) 0.0125(13) 0.0055(11) 0.0085(12) C14B 0.0376(17) 0.0344(19) 0.041(2) 0.0108(16) 0.0042(15) -0.0036(14) C15B 0.047(2) 0.057(2) 0.055(2) 0.0197(19) 0.0212(18) 0.0341(18) C16B 0.0430(19) 0.058(2) 0.045(2) 0.0336(19) 0.0162(16) 0.0069(17) C17B 0.0325(16) 0.053(2) 0.0458(19) 0.0283(17) 0.0253(15) 0.0131(15) C18B 0.093(3) 0.091(4) 0.133(4) 0.065(3) 0.100(4) 0.051(3) C19B 0.050(2) 0.141(5) 0.080(3) 0.084(3) 0.033(2) 0.025(3) C20B 0.050(2) 0.085(3) 0.075(3) 0.026(3) 0.036(2) -0.013(2) C21B 0.0338(16) 0.0236(16) 0.0360(17) 0.0026(13) 0.0107(13) 0.0061(12) C22B 0.049(2) 0.036(2) 0.097(3) -0.015(2) 0.030(2) 0.0121(18) C23B 0.041(2) 0.036(2) 0.070(3) -0.0077(19) -0.0016(19) 0.0054(16) C24B 0.157(5) 0.024(2) 0.070(3) 0.011(2) 0.042(3) 0.009(3) C25B 0.0270(14) 0.0309(16) 0.0329(16) 0.0125(13) 0.0171(13) 0.0110(12) C26B 0.0355(16) 0.044(2) 0.051(2) 0.0252(17) 0.0290(16) 0.0136(14) C27B 0.0320(16) 0.048(2) 0.055(2) 0.0277(18) 0.0248(15) 0.0228(15) C28B 0.0433(18) 0.045(2) 0.0377(18) 0.0081(16) 0.0247(15) 0.0129(15) F1A 0.0839(15) 0.0453(13) 0.0480(13) 0.0186(10) 0.0255(11) 0.0366(12) F2A 0.0759(14) 0.0509(13) 0.0387(11) 0.0108(10) 0.0287(11) 0.0200(11) F3A 0.0465(11) 0.0557(14) 0.0598(13) 0.0263(11) 0.0238(10) 0.0024(10) F4A 0.0347(10) 0.0576(14) 0.0581(13) 0.0208(11) 0.0186(9) 0.0120(9) B1A 0.0394(19) 0.034(2) 0.036(2) 0.0160(16) 0.0169(16) 0.0151(16) F1B 0.0651(13) 0.0500(13) 0.0672(15) 0.0338(12) 0.0303(12) 0.0137(11) F2B 0.097(2) 0.093(2) 0.0463(15) -0.0147(14) 0.0349(14) 0.0047(16) F3B 0.0535(12) 0.0663(15) 0.0824(16) 0.0516(14) 0.0291(12) 0.0207(11) F4B 0.0357(11) 0.0748(16) 0.0613(14) 0.0088(12) 0.0188(10) 0.0097(10) B1B 0.0372(19) 0.041(2) 0.036(2) 0.0097(17) 0.0185(17) 0.0069(16) Cl11 0.0832(9) 0.221(2) 0.0938(10) 0.0994(13) 0.0389(8) 0.0138(11) Cl12 0.1241(14) 0.0880(12) 0.1805(19) 0.0546(13) 0.0551(13) -0.0023(10) C101 0.083(3) 0.077(3) 0.085(3) 0.053(3) 0.046(3) 0.035(3) Cl21 0.0634(7) 0.0878(10) 0.1274(12) 0.0517(9) 0.0417(7) 0.0288(7) Cl22 0.1104(12) 0.1008(13) 0.1352(15) 0.0478(11) -0.0241(10) 0.0211(10) C102 0.089(3) 0.054(3) 0.088(4) 0.031(3) 0.043(3) 0.025(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 Mo1A C7A 2.273(3) . ? Mo1A C6A 2.276(3) . ? Mo1A C2A 2.281(3) . ? Mo1A C4A 2.289(3) . ? Mo1A C3A 2.294(3) . ? Mo1A C11A 2.340(3) . ? Mo1A C13A 2.345(3) . ? Mo1A C9A 2.346(3) . ? Mo1A C1A 2.349(3) . ? Mo1A C8A 2.355(3) . ? Mo1A C5A 2.360(3) . ? Mo1A C10A 2.373(3) . ? Mo1A C12A 2.376(3) . ? C1A C7A 1.409(4) . ? C1A C2A 1.412(4) . ? C1A C17A 1.550(4) . ? C2A C3A 1.413(4) . ? C3A C4A 1.422(4) . ? C3A C21A 1.552(4) . ? C4A C5A 1.415(4) . ? C5A C6A 1.405(4) . ? C5A C25A 1.558(3) . ? C6A C7A 1.403(4) . ? C8A C13A 1.411(4) . ? C8A C9A 1.414(4) . ? C8A C14A 1.503(4) . ? C9A C10A 1.403(4) . ? C10A C11A 1.411(4) . ? C10A C15A 1.509(4) . ? C11A C12A 1.416(4) . ? C12A C13A 1.405(4) . ? C12A C16A 1.505(4) . ? C17A C18A 1.527(5) . ? C17A C20A 1.532(4) . ? C17A C19A 1.536(5) . ? C21A C23A 1.519(5) . ? C21A C24A 1.523(4) . ? C21A C22A 1.533(5) . ? C25A C27A 1.525(5) . ? C25A C26A 1.528(4) . ? C25A C28A 1.546(4) . ? Mo1B C7B 2.275(3) . ? Mo1B C2B 2.277(3) . ? Mo1B C6B 2.279(3) . ? Mo1B C4B 2.284(3) . ? Mo1B C1B 2.311(3) . ? Mo1B C3B 2.316(3) . ? Mo1B C11B 2.338(3) . ? Mo1B C5B 2.338(2) . ? Mo1B C13B 2.345(3) . ? Mo1B C9B 2.356(3) . ? Mo1B C8B 2.362(3) . ? Mo1B C12B 2.373(3) . ? Mo1B C10B 2.381(3) . ? C1B C7B 1.404(4) . ? C1B C2B 1.415(4) . ? C1B C17B 1.555(4) . ? C2B C3B 1.415(4) . ? C3B C4B 1.424(4) . ? C3B C21B 1.551(4) . ? C4B C5B 1.405(4) . ? C5B C6B 1.414(4) . ? C5B C25B 1.552(3) . ? C6B C7B 1.403(4) . ? C8B C9B 1.410(4) . ? C8B C13B 1.414(4) . ? C8B C14B 1.497(4) . ? C9B C10B 1.405(4) . ? C10B C11B 1.405(4) . ? C10B C15B 1.506(4) . ? C11B C12B 1.407(4) . ? C12B C13B 1.406(4) . ? C12B C16B 1.509(4) . ? C17B C19B 1.516(5) . ? C17B C20B 1.525(5) . ? C17B C18B 1.525(5) . ? C21B C23B 1.520(5) . ? C21B C22B 1.524(4) . ? C21B C24B 1.531(5) . ? C25B C28B 1.527(4) . ? C25B C26B 1.533(4) . ? C25B C27B 1.539(4) . ? F1A B1A 1.387(4) . ? F2A B1A 1.383(4) . ? F3A B1A 1.385(4) . ? F4A B1A 1.387(4) . ? F1B B1B 1.393(4) . ? F2B B1B 1.360(4) . ? F3B B1B 1.384(5) . ? F4B B1B 1.385(4) . ? Cl11 C101 1.724(5) . ? Cl12 C101 1.721(5) . ? Cl21 C102 1.739(5) . ? Cl22 C102 1.686(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 C7A Mo1A C6A 35.92(9) . . ? C7A Mo1A C2A 66.58(10) . . ? C6A Mo1A C2A 86.60(10) . . ? C7A Mo1A C4A 86.49(10) . . ? C6A Mo1A C4A 66.37(10) . . ? C2A Mo1A C4A 66.67(10) . . ? C7A Mo1A C3A 87.94(10) . . ? C6A Mo1A C3A 87.92(10) . . ? C2A Mo1A C3A 35.98(9) . . ? C4A Mo1A C3A 36.14(9) . . ? C7A Mo1A C11A 162.30(10) . . ? C6A Mo1A C11A 158.89(10) . . ? C2A Mo1A C11A 111.04(10) . . ? C4A Mo1A C11A 109.04(10) . . ? C3A Mo1A C11A 99.60(10) . . ? C7A Mo1A C13A 119.16(10) . . ? C6A Mo1A C13A 100.47(10) . . ? C2A Mo1A C13A 172.91(10) . . ? C4A Mo1A C13A 116.55(10) . . ? C3A Mo1A C13A 143.79(11) . . ? C11A Mo1A C13A 62.16(10) . . ? C7A Mo1A C9A 101.94(10) . . ? C6A Mo1A C9A 122.53(10) . . ? C2A Mo1A C9A 113.49(10) . . ? C4A Mo1A C9A 170.96(10) . . ? C3A Mo1A C9A 139.67(10) . . ? C11A Mo1A C9A 62.14(10) . . ? C13A Mo1A C9A 62.24(10) . . ? C7A Mo1A C1A 35.45(9) . . ? C6A Mo1A C1A 66.95(9) . . ? C2A Mo1A C1A 35.47(9) . . ? C4A Mo1A C1A 86.49(10) . . ? C3A Mo1A C1A 67.64(10) . . ? C11A Mo1A C1A 134.15(10) . . ? C13A Mo1A C1A 147.81(10) . . ? C9A Mo1A C1A 98.45(10) . . ? C7A Mo1A C8A 97.79(10) . . ? C6A Mo1A C8A 99.14(10) . . ? C2A Mo1A C8A 143.82(10) . . ? C4A Mo1A C8A 147.87(10) . . ? C3A Mo1A C8A 172.94(9) . . ? C11A Mo1A C8A 73.75(10) . . ? C13A Mo1A C8A 34.93(10) . . ? C9A Mo1A C8A 35.01(10) . . ? C1A Mo1A C8A 115.13(10) . . ? C7A Mo1A C5A 66.71(9) . . ? C6A Mo1A C5A 35.21(10) . . ? C2A Mo1A C5A 86.38(9) . . ? C4A Mo1A C5A 35.38(9) . . ? C3A Mo1A C5A 67.66(9) . . ? C11A Mo1A C5A 130.97(10) . . ? C13A Mo1A C5A 99.68(10) . . ? C9A Mo1A C5A 151.90(10) . . ? C1A Mo1A C5A 86.44(9) . . ? C8A Mo1A C5A 118.41(10) . . ? C7A Mo1A C10A 127.49(10) . . ? C6A Mo1A C10A 156.77(10) . . ? C2A Mo1A C10A 99.96(10) . . ? C4A Mo1A C10A 136.67(10) . . ? C3A Mo1A C10A 110.50(10) . . ? C11A Mo1A C10A 34.82(10) . . ? C13A Mo1A C10A 73.32(10) . . ? C9A Mo1A C10A 34.60(10) . . ? C1A Mo1A C10A 106.14(9) . . ? C8A Mo1A C10A 62.68(10) . . ? C5A Mo1A C10A 165.78(10) . . ? C7A Mo1A C12A 152.86(10) . . ? C6A Mo1A C12A 124.08(10) . . ? C2A Mo1A C12A 140.24(10) . . ? C4A Mo1A C12A 100.52(10) . . ? C3A Mo1A C12A 113.19(10) . . ? C11A Mo1A C12A 34.94(10) . . ? C13A Mo1A C12A 34.62(10) . . ? C9A Mo1A C12A 73.46(10) . . ? C1A Mo1A C12A 168.59(9) . . ? C8A Mo1A C12A 62.72(11) . . ? C5A Mo1A C12A 104.50(10) . . ? C10A Mo1A C12A 62.62(10) . . ? C7A C1A C2A 124.8(2) . . ? C7A C1A C17A 116.3(2) . . ? C2A C1A C17A 118.9(2) . . ? C7A C1A Mo1A 69.34(15) . . ? C2A C1A Mo1A 69.64(15) . . ? C17A C1A Mo1A 140.25(19) . . ? C3A C2A C1A 132.4(2) . . ? C3A C2A Mo1A 72.49(15) . . ? C1A C2A Mo1A 74.89(15) . . ? C2A C3A C4A 124.8(2) . . ? C2A C3A C21A 117.0(2) . . ? C4A C3A C21A 118.1(2) . . ? C2A C3A Mo1A 71.53(15) . . ? C4A C3A Mo1A 71.77(15) . . ? C21A C3A Mo1A 136.1(2) . . ? C5A C4A C3A 132.1(3) . . ? C5A C4A Mo1A 75.05(16) . . ? C3A C4A Mo1A 72.09(15) . . ? C6A C5A C4A 124.8(2) . . ? C6A C5A C25A 115.8(2) . . ? C4A C5A C25A 119.3(2) . . ? C6A C5A Mo1A 69.11(14) . . ? C4A C5A Mo1A 69.57(15) . . ? C25A C5A Mo1A 139.3(2) . . ? C7A C6A C5A 130.4(2) . . ? C7A C6A Mo1A 71.93(15) . . ? C5A C6A Mo1A 75.68(15) . . ? C6A C7A C1A 130.3(3) . . ? C6A C7A Mo1A 72.15(16) . . ? C1A C7A Mo1A 75.21(16) . . ? C13A C8A C9A 118.2(3) . . ? C13A C8A C14A 120.5(3) . . ? C9A C8A C14A 121.2(3) . . ? C13A C8A Mo1A 72.16(16) . . ? C9A C8A Mo1A 72.14(16) . . ? C14A C8A Mo1A 128.9(2) . . ? C10A C9A C8A 121.6(3) . . ? C10A C9A Mo1A 73.75(16) . . ? C8A C9A Mo1A 72.84(15) . . ? C9A C10A C11A 118.5(3) . . ? C9A C10A C15A 120.4(3) . . ? C11A C10A C15A 121.0(3) . . ? C9A C10A Mo1A 71.65(15) . . ? C11A C10A Mo1A 71.32(15) . . ? C15A C10A Mo1A 131.5(2) . . ? C10A C11A C12A 121.6(3) . . ? C10A C11A Mo1A 73.86(16) . . ? C12A C11A Mo1A 73.93(16) . . ? C13A C12A C11A 118.0(3) . . ? C13A C12A C16A 120.9(3) . . ? C11A C12A C16A 120.9(3) . . ? C13A C12A Mo1A 71.47(16) . . ? C11A C12A Mo1A 71.13(16) . . ? C16A C12A Mo1A 132.0(2) . . ? C12A C13A C8A 122.0(3) . . ? C12A C13A Mo1A 73.90(17) . . ? C8A C13A Mo1A 72.92(16) . . ? C18A C17A C20A 106.9(3) . . ? C18A C17A C19A 109.5(3) . . ? C20A C17A C19A 108.3(3) . . ? C18A C17A C1A 113.1(3) . . ? C20A C17A C1A 113.7(2) . . ? C19A C17A C1A 105.2(2) . . ? C23A C21A C24A 109.1(3) . . ? C23A C21A C22A 109.1(4) . . ? C24A C21A C22A 105.2(3) . . ? C23A C21A C3A 106.9(3) . . ? C24A C21A C3A 113.3(2) . . ? C22A C21A C3A 113.1(3) . . ? C27A C25A C26A 108.0(3) . . ? C27A C25A C28A 107.6(3) . . ? C26A C25A C28A 109.4(3) . . ? C27A C25A C5A 113.2(2) . . ? C26A C25A C5A 112.9(2) . . ? C28A C25A C5A 105.6(2) . . ? C7B Mo1B C2B 66.54(10) . . ? C7B Mo1B C6B 35.88(9) . . ? C2B Mo1B C6B 86.59(10) . . ? C7B Mo1B C4B 86.67(10) . . ? C2B Mo1B C4B 67.21(9) . . ? C6B Mo1B C4B 66.34(10) . . ? C7B Mo1B C1B 35.63(10) . . ? C2B Mo1B C1B 35.90(10) . . ? C6B Mo1B C1B 67.47(9) . . ? C4B Mo1B C1B 87.89(10) . . ? C7B Mo1B C3B 87.02(10) . . ? C2B Mo1B C3B 35.87(10) . . ? C6B Mo1B C3B 86.91(10) . . ? C4B Mo1B C3B 36.06(9) . . ? C1B Mo1B C3B 67.88(10) . . ? C7B Mo1B C11B 166.33(10) . . ? C2B Mo1B C11B 114.65(11) . . ? C6B Mo1B C11B 153.82(10) . . ? C4B Mo1B C11B 106.49(10) . . ? C1B Mo1B C11B 138.67(10) . . ? C3B Mo1B C11B 101.39(10) . . ? C7B Mo1B C5B 67.38(9) . . ? C2B Mo1B C5B 87.30(9) . . ? C6B Mo1B C5B 35.63(9) . . ? C4B Mo1B C5B 35.38(9) . . ? C1B Mo1B C5B 88.26(9) . . ? C3B Mo1B C5B 67.41(9) . . ? C11B Mo1B C5B 125.74(10) . . ? C7B Mo1B C13B 114.58(10) . . ? C2B Mo1B C13B 171.53(9) . . ? C6B Mo1B C13B 98.85(10) . . ? C4B Mo1B C13B 120.90(9) . . ? C1B Mo1B C13B 141.18(10) . . ? C3B Mo1B C13B 150.22(10) . . ? C11B Mo1B C13B 62.10(11) . . ? C5B Mo1B C13B 100.91(9) . . ? C7B Mo1B C9B 104.75(10) . . ? C2B Mo1B C9B 109.55(10) . . ? C6B Mo1B C9B 127.61(10) . . ? C4B Mo1B C9B 166.02(10) . . ? C1B Mo1B C9B 96.71(10) . . ? C3B Mo1B C9B 134.79(10) . . ? C11B Mo1B C9B 61.70(11) . . ? C5B Mo1B C9B 157.36(10) . . ? C13B Mo1B C9B 61.98(10) . . ? C7B Mo1B C8B 96.40(10) . . ? C2B Mo1B C8B 137.65(10) . . ? C6B Mo1B C8B 101.65(10) . . ? C4B Mo1B C8B 153.71(10) . . ? C1B Mo1B C8B 109.69(10) . . ? C3B Mo1B C8B 169.56(9) . . ? C11B Mo1B C8B 73.51(10) . . ? C5B Mo1B C8B 123.00(10) . . ? C13B Mo1B C8B 34.95(9) . . ? C9B Mo1B C8B 34.78(10) . . ? C7B Mo1B C12B 147.35(11) . . ? C2B Mo1B C12B 145.78(11) . . ? C6B Mo1B C12B 119.83(10) . . ? C4B Mo1B C12B 101.88(10) . . ? C1B Mo1B C12B 169.52(9) . . ? C3B Mo1B C12B 118.31(10) . . ? C11B Mo1B C12B 34.75(10) . . ? C5B Mo1B C12B 101.89(9) . . ? C13B Mo1B C12B 34.66(10) . . ? C9B Mo1B C12B 72.91(10) . . ? C8B Mo1B C12B 62.58(10) . . ? C7B Mo1B C10B 132.46(10) . . ? C2B Mo1B C10B 99.59(10) . . ? C6B Mo1B C10B 162.11(10) . . ? C4B Mo1B C10B 131.53(10) . . ? C1B Mo1B C10B 108.29(10) . . ? C3B Mo1B C10B 107.97(10) . . ? C11B Mo1B C10B 34.62(10) . . ? C5B Mo1B C10B 160.12(10) . . ? C13B Mo1B C10B 73.33(10) . . ? C9B Mo1B C10B 34.51(10) . . ? C8B Mo1B C10B 62.60(10) . . ? C12B Mo1B C10B 62.33(10) . . ? C7B C1B C2B 124.8(2) . . ? C7B C1B C17B 117.9(3) . . ? C2B C1B C17B 117.3(2) . . ? C7B C1B Mo1B 70.78(15) . . ? C2B C1B Mo1B 70.73(15) . . ? C17B C1B Mo1B 137.2(2) . . ? C3B C2B C1B 131.9(2) . . ? C3B C2B Mo1B 73.54(15) . . ? C1B C2B Mo1B 73.37(16) . . ? C2B C3B C4B 125.6(3) . . ? C2B C3B C21B 118.5(2) . . ? C4B C3B C21B 115.9(2) . . ? C2B C3B Mo1B 70.59(15) . . ? C4B C3B Mo1B 70.75(15) . . ? C21B C3B Mo1B 137.4(2) . . ? C5B C4B C3B 131.8(3) . . ? C5B C4B Mo1B 74.44(15) . . ? C3B C4B Mo1B 73.20(15) . . ? C4B C5B C6B 124.6(2) . . ? C4B C5B C25B 118.4(2) . . ? C6B C5B C25B 116.9(2) . . ? C4B C5B Mo1B 70.18(14) . . ? C6B C5B Mo1B 69.91(14) . . ? C25B C5B Mo1B 139.79(19) . . ? C7B C6B C5B 130.7(3) . . ? C7B C6B Mo1B 71.91(15) . . ? C5B C6B Mo1B 74.47(15) . . ? C6B C7B C1B 130.6(3) . . ? C6B C7B Mo1B 72.21(15) . . ? C1B C7B Mo1B 73.59(16) . . ? C9B C8B C13B 118.0(3) . . ? C9B C8B C14B 121.9(3) . . ? C13B C8B C14B 120.0(3) . . ? C9B C8B Mo1B 72.37(16) . . ? C13B C8B Mo1B 71.84(16) . . ? C14B C8B Mo1B 129.3(2) . . ? C10B C9B C8B 122.2(3) . . ? C10B C9B Mo1B 73.73(16) . . ? C8B C9B Mo1B 72.86(15) . . ? C11B C10B C9B 117.8(3) . . ? C11B C10B C15B 121.1(3) . . ? C9B C10B C15B 121.0(3) . . ? C11B C10B Mo1B 70.99(16) . . ? C9B C10B Mo1B 71.76(16) . . ? C15B C10B Mo1B 131.5(2) . . ? C10B C11B C12B 122.1(3) . . ? C10B C11B Mo1B 74.39(17) . . ? C12B C11B Mo1B 74.01(17) . . ? C13B C12B C11B 118.3(3) . . ? C13B C12B C16B 120.6(3) . . ? C11B C12B C16B 120.9(3) . . ? C13B C12B Mo1B 71.55(16) . . ? C11B C12B Mo1B 71.25(17) . . ? C16B C12B Mo1B 132.9(2) . . ? C12B C13B C8B 121.5(3) . . ? C12B C13B Mo1B 73.79(16) . . ? C8B C13B Mo1B 73.21(16) . . ? C19B C17B C20B 108.3(4) . . ? C19B C17B C18B 109.8(3) . . ? C20B C17B C18B 106.3(3) . . ? C19B C17B C1B 106.2(2) . . ? C20B C17B C1B 112.9(3) . . ? C18B C17B C1B 113.3(3) . . ? C23B C21B C22B 107.9(3) . . ? C23B C21B C24B 109.0(3) . . ? C22B C21B C24B 106.2(3) . . ? C23B C21B C3B 106.2(3) . . ? C22B C21B C3B 114.1(3) . . ? C24B C21B C3B 113.2(3) . . ? C28B C25B C26B 107.7(3) . . ? C28B C25B C27B 109.1(3) . . ? C26B C25B C27B 107.8(2) . . ? C28B C25B C5B 113.2(2) . . ? C26B C25B C5B 114.0(2) . . ? C27B C25B C5B 104.9(2) . . ? F2A B1A F3A 109.8(3) . . ? F2A B1A F4A 110.2(3) . . ? F3A B1A F4A 109.4(3) . . ? F2A B1A F1A 110.0(3) . . ? F3A B1A F1A 108.9(3) . . ? F4A B1A F1A 108.6(3) . . ? F2B B1B F3B 111.8(3) . . ? F2B B1B F4B 108.8(3) . . ? F3B B1B F4B 108.8(3) . . ? F2B B1B F1B 110.3(3) . . ? F3B B1B F1B 108.0(3) . . ? F4B B1B F1B 109.1(3) . . ? Cl12 C101 Cl11 111.1(3) . . ? Cl22 C102 Cl21 113.3(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 C6A Mo1A C1A C7A -23.11(15) . . . . ? C2A Mo1A C1A C7A -142.2(2) . . . . ? C4A Mo1A C1A C7A -88.89(16) . . . . ? C3A Mo1A C1A C7A -120.72(17) . . . . ? C11A Mo1A C1A C7A 157.79(16) . . . . ? C13A Mo1A C1A C7A 49.1(2) . . . . ? C9A Mo1A C1A C7A 98.73(16) . . . . ? C8A Mo1A C1A C7A 66.38(17) . . . . ? C5A Mo1A C1A C7A -53.43(16) . . . . ? C10A Mo1A C1A C7A 133.31(16) . . . . ? C12A Mo1A C1A C7A 142.8(5) . . . . ? C7A Mo1A C1A C2A 142.2(2) . . . . ? C6A Mo1A C1A C2A 119.09(17) . . . . ? C4A Mo1A C1A C2A 53.31(16) . . . . ? C3A Mo1A C1A C2A 21.48(14) . . . . ? C11A Mo1A C1A C2A -60.0(2) . . . . ? C13A Mo1A C1A C2A -168.69(17) . . . . ? C9A Mo1A C1A C2A -119.07(16) . . . . ? C8A Mo1A C1A C2A -151.42(15) . . . . ? C5A Mo1A C1A C2A 88.76(16) . . . . ? C10A Mo1A C1A C2A -84.49(16) . . . . ? C12A Mo1A C1A C2A -75.0(5) . . . . ? C7A Mo1A C1A C17A -106.7(4) . . . . ? C6A Mo1A C1A C17A -129.8(3) . . . . ? C2A Mo1A C1A C17A 111.1(3) . . . . ? C4A Mo1A C1A C17A 164.4(3) . . . . ? C3A Mo1A C1A C17A 132.6(3) . . . . ? C11A Mo1A C1A C17A 51.1(3) . . . . ? C13A Mo1A C1A C17A -57.6(4) . . . . ? C9A Mo1A C1A C17A -8.0(3) . . . . ? C8A Mo1A C1A C17A -40.3(3) . . . . ? C5A Mo1A C1A C17A -160.1(3) . . . . ? C10A Mo1A C1A C17A 26.6(3) . . . . ? C12A Mo1A C1A C17A 36.0(7) . . . . ? C7A C1A C2A C3A -3.8(5) . . . . ? C17A C1A C2A C3A 174.9(3) . . . . ? Mo1A C1A C2A C3A -48.1(3) . . . . ? C7A C1A C2A Mo1A 44.3(3) . . . . ? C17A C1A C2A Mo1A -137.0(2) . . . . ? C7A Mo1A C2A C3A 122.00(17) . . . . ? C6A Mo1A C2A C3A 91.14(16) . . . . ? C4A Mo1A C2A C3A 25.45(15) . . . . ? C11A Mo1A C2A C3A -76.95(17) . . . . ? C13A Mo1A C2A C3A -93.0(8) . . . . ? C9A Mo1A C2A C3A -144.70(15) . . . . ? C1A Mo1A C2A C3A 144.8(2) . . . . ? C8A Mo1A C2A C3A -168.00(16) . . . . ? C5A Mo1A C2A C3A 55.86(16) . . . . ? C10A Mo1A C2A C3A -111.31(16) . . . . ? C12A Mo1A C2A C3A -52.6(2) . . . . ? C7A Mo1A C2A C1A -22.79(14) . . . . ? C6A Mo1A C2A C1A -53.66(16) . . . . ? C4A Mo1A C2A C1A -119.35(17) . . . . ? C3A Mo1A C2A C1A -144.8(2) . . . . ? C11A Mo1A C2A C1A 138.25(15) . . . . ? C13A Mo1A C2A C1A 122.2(8) . . . . ? C9A Mo1A C2A C1A 70.50(17) . . . . ? C8A Mo1A C2A C1A 47.2(2) . . . . ? C5A Mo1A C2A C1A -88.94(16) . . . . ? C10A Mo1A C2A C1A 103.89(16) . . . . ? C12A Mo1A C2A C1A 162.62(15) . . . . ? C1A C2A C3A C4A -1.8(5) . . . . ? Mo1A C2A C3A C4A -50.7(3) . . . . ? C1A C2A C3A C21A -178.1(3) . . . . ? Mo1A C2A C3A C21A 133.0(2) . . . . ? C1A C2A C3A Mo1A 48.9(3) . . . . ? C7A Mo1A C3A C2A -51.14(16) . . . . ? C6A Mo1A C3A C2A -87.08(16) . . . . ? C4A Mo1A C3A C2A -138.0(2) . . . . ? C11A Mo1A C3A C2A 112.76(16) . . . . ? C13A Mo1A C3A C2A 167.95(16) . . . . ? C9A Mo1A C3A C2A 55.0(2) . . . . ? C1A Mo1A C3A C2A -21.21(15) . . . . ? C8A Mo1A C3A C2A 93.2(8) . . . . ? C5A Mo1A C3A C2A -116.74(17) . . . . ? C10A Mo1A C3A C2A 78.41(17) . . . . ? C12A Mo1A C3A C2A 146.45(15) . . . . ? C7A Mo1A C3A C4A 86.87(17) . . . . ? C6A Mo1A C3A C4A 50.93(17) . . . . ? C2A Mo1A C3A C4A 138.0(2) . . . . ? C11A Mo1A C3A C4A -109.23(17) . . . . ? C13A Mo1A C3A C4A -54.0(2) . . . . ? C9A Mo1A C3A C4A -167.02(17) . . . . ? C1A Mo1A C3A C4A 116.81(18) . . . . ? C8A Mo1A C3A C4A -128.8(8) . . . . ? C5A Mo1A C3A C4A 21.27(16) . . . . ? C10A Mo1A C3A C4A -143.58(16) . . . . ? C12A Mo1A C3A C4A -75.54(18) . . . . ? C7A Mo1A C3A C21A -161.2(3) . . . . ? C6A Mo1A C3A C21A 162.8(3) . . . . ? C2A Mo1A C3A C21A -110.1(3) . . . . ? C4A Mo1A C3A C21A 111.9(3) . . . . ? C11A Mo1A C3A C21A 2.7(3) . . . . ? C13A Mo1A C3A C21A 57.9(3) . . . . ? C9A Mo1A C3A C21A -55.1(3) . . . . ? C1A Mo1A C3A C21A -131.3(3) . . . . ? C8A Mo1A C3A C21A -16.9(10) . . . . ? C5A Mo1A C3A C21A 133.2(3) . . . . ? C10A Mo1A C3A C21A -31.7(3) . . . . ? C12A Mo1A C3A C21A 36.4(3) . . . . ? C2A C3A C4A C5A 1.6(5) . . . . ? C21A C3A C4A C5A 177.9(3) . . . . ? Mo1A C3A C4A C5A -48.9(3) . . . . ? C2A C3A C4A Mo1A 50.6(3) . . . . ? C21A C3A C4A Mo1A -133.2(2) . . . . ? C7A Mo1A C4A C5A 53.28(17) . . . . ? C6A Mo1A C4A C5A 22.46(16) . . . . ? C2A Mo1A C4A C5A 119.24(18) . . . . ? C3A Mo1A C4A C5A 144.6(3) . . . . ? C11A Mo1A C4A C5A -135.40(16) . . . . ? C13A Mo1A C4A C5A -67.73(19) . . . . ? C9A Mo1A C4A C5A -147.7(6) . . . . ? C1A Mo1A C4A C5A 88.80(17) . . . . ? C8A Mo1A C4A C5A -45.8(3) . . . . ? C10A Mo1A C4A C5A -161.28(16) . . . . ? C12A Mo1A C4A C5A -100.28(17) . . . . ? C7A Mo1A C4A C3A -91.31(17) . . . . ? C6A Mo1A C4A C3A -122.13(18) . . . . ? C2A Mo1A C4A C3A -25.34(16) . . . . ? C11A Mo1A C4A C3A 80.02(18) . . . . ? C13A Mo1A C4A C3A 147.69(16) . . . . ? C9A Mo1A C4A C3A 67.7(7) . . . . ? C1A Mo1A C4A C3A -55.79(16) . . . . ? C8A Mo1A C4A C3A 169.62(18) . . . . ? C5A Mo1A C4A C3A -144.6(3) . . . . ? C10A Mo1A C4A C3A 54.1(2) . . . . ? C12A Mo1A C4A C3A 115.13(17) . . . . ? C3A C4A C5A C6A 4.3(5) . . . . ? Mo1A C4A C5A C6A -43.7(3) . . . . ? C3A C4A C5A C25A -176.1(3) . . . . ? Mo1A C4A C5A C25A 136.0(2) . . . . ? C3A C4A C5A Mo1A 48.0(3) . . . . ? C7A Mo1A C5A C6A 23.21(16) . . . . ? C2A Mo1A C5A C6A 89.23(17) . . . . ? C4A Mo1A C5A C6A 142.6(3) . . . . ? C3A Mo1A C5A C6A 120.95(18) . . . . ? C11A Mo1A C5A C6A -155.83(16) . . . . ? C13A Mo1A C5A C6A -94.48(17) . . . . ? C9A Mo1A C5A C6A -47.6(3) . . . . ? C1A Mo1A C5A C6A 53.69(17) . . . . ? C8A Mo1A C5A C6A -63.06(19) . . . . ? C10A Mo1A C5A C6A -153.7(4) . . . . ? C12A Mo1A C5A C6A -129.58(17) . . . . ? C7A Mo1A C5A C4A -119.42(18) . . . . ? C6A Mo1A C5A C4A -142.6(3) . . . . ? C2A Mo1A C5A C4A -53.40(17) . . . . ? C3A Mo1A C5A C4A -21.69(16) . . . . ? C11A Mo1A C5A C4A 61.5(2) . . . . ? C13A Mo1A C5A C4A 122.89(17) . . . . ? C9A Mo1A C5A C4A 169.7(2) . . . . ? C1A Mo1A C5A C4A -88.94(17) . . . . ? C8A Mo1A C5A C4A 154.31(16) . . . . ? C10A Mo1A C5A C4A 63.7(5) . . . . ? C12A Mo1A C5A C4A 87.79(18) . . . . ? C7A Mo1A C5A C25A 129.0(3) . . . . ? C6A Mo1A C5A C25A 105.7(4) . . . . ? C2A Mo1A C5A C25A -165.0(3) . . . . ? C4A Mo1A C5A C25A -111.6(4) . . . . ? C3A Mo1A C5A C25A -133.3(3) . . . . ? C11A Mo1A C5A C25A -50.1(3) . . . . ? C13A Mo1A C5A C25A 11.3(3) . . . . ? C9A Mo1A C5A C25A 58.1(4) . . . . ? C1A Mo1A C5A C25A 159.4(3) . . . . ? C8A Mo1A C5A C25A 42.7(3) . . . . ? C10A Mo1A C5A C25A -47.9(6) . . . . ? C12A Mo1A C5A C25A -23.8(3) . . . . ? C4A C5A C6A C7A -6.5(5) . . . . ? C25A C5A C6A C7A 173.8(3) . . . . ? Mo1A C5A C6A C7A -50.4(3) . . . . ? C4A C5A C6A Mo1A 43.9(3) . . . . ? C25A C5A C6A Mo1A -135.8(2) . . . . ? C2A Mo1A C6A C7A 53.36(17) . . . . ? C4A Mo1A C6A C7A 119.34(18) . . . . ? C3A Mo1A C6A C7A 89.36(17) . . . . ? C11A Mo1A C6A C7A -159.0(3) . . . . ? C13A Mo1A C6A C7A -126.12(17) . . . . ? C9A Mo1A C6A C7A -62.47(19) . . . . ? C1A Mo1A C6A C7A 22.83(16) . . . . ? C8A Mo1A C6A C7A -90.68(17) . . . . ? C5A Mo1A C6A C7A 141.9(2) . . . . ? C10A Mo1A C6A C7A -54.1(3) . . . . ? C12A Mo1A C6A C7A -153.83(16) . . . . ? C7A Mo1A C6A C5A -141.9(2) . . . . ? C2A Mo1A C6A C5A -88.54(17) . . . . ? C4A Mo1A C6A C5A -22.55(16) . . . . ? C3A Mo1A C6A C5A -52.54(17) . . . . ? C11A Mo1A C6A C5A 59.1(3) . . . . ? C13A Mo1A C6A C5A 91.98(17) . . . . ? C9A Mo1A C6A C5A 155.63(16) . . . . ? C1A Mo1A C6A C5A -119.07(18) . . . . ? C8A Mo1A C6A C5A 127.42(17) . . . . ? C10A Mo1A C6A C5A 164.0(2) . . . . ? C12A Mo1A C6A C5A 64.27(19) . . . . ? C5A C6A C7A C1A 0.4(5) . . . . ? Mo1A C6A C7A C1A -51.3(3) . . . . ? C5A C6A C7A Mo1A 51.7(3) . . . . ? C2A C1A C7A C6A 5.8(5) . . . . ? C17A C1A C7A C6A -172.9(3) . . . . ? Mo1A C1A C7A C6A 50.2(3) . . . . ? C2A C1A C7A Mo1A -44.4(3) . . . . ? C17A C1A C7A Mo1A 136.9(2) . . . . ? C2A Mo1A C7A C6A -119.20(18) . . . . ? C4A Mo1A C7A C6A -53.14(17) . . . . ? C3A Mo1A C7A C6A -89.30(17) . . . . ? C11A Mo1A C7A C6A 154.8(3) . . . . ? C13A Mo1A C7A C6A 65.45(19) . . . . ? C9A Mo1A C7A C6A 130.16(16) . . . . ? C1A Mo1A C7A C6A -142.0(2) . . . . ? C8A Mo1A C7A C6A 94.85(17) . . . . ? C5A Mo1A C7A C6A -22.79(16) . . . . ? C10A Mo1A C7A C6A 156.24(16) . . . . ? C12A Mo1A C7A C6A 53.2(3) . . . . ? C6A Mo1A C7A C1A 142.0(2) . . . . ? C2A Mo1A C7A C1A 22.81(15) . . . . ? C4A Mo1A C7A C1A 88.87(16) . . . . ? C3A Mo1A C7A C1A 52.71(16) . . . . ? C11A Mo1A C7A C1A -63.2(4) . . . . ? C13A Mo1A C7A C1A -152.54(15) . . . . ? C9A Mo1A C7A C1A -87.83(17) . . . . ? C8A Mo1A C7A C1A -123.15(16) . . . . ? C5A Mo1A C7A C1A 119.22(18) . . . . ? C10A Mo1A C7A C1A -61.8(2) . . . . ? C12A Mo1A C7A C1A -164.79(19) . . . . ? C7A Mo1A C8A C13A -131.53(17) . . . . ? C6A Mo1A C8A C13A -95.23(17) . . . . ? C2A Mo1A C8A C13A 167.98(17) . . . . ? C4A Mo1A C8A C13A -35.7(3) . . . . ? C3A Mo1A C8A C13A 84.5(8) . . . . ? C11A Mo1A C8A C13A 64.38(17) . . . . ? C9A Mo1A C8A C13A 128.8(3) . . . . ? C1A Mo1A C8A C13A -163.97(16) . . . . ? C5A Mo1A C8A C13A -63.85(19) . . . . ? C10A Mo1A C8A C13A 100.10(18) . . . . ? C12A Mo1A C8A C13A 28.52(16) . . . . ? C7A Mo1A C8A C9A 99.70(18) . . . . ? C6A Mo1A C8A C9A 136.01(17) . . . . ? C2A Mo1A C8A C9A 39.2(3) . . . . ? C4A Mo1A C8A C9A -164.46(18) . . . . ? C3A Mo1A C8A C9A -44.3(9) . . . . ? C11A Mo1A C8A C9A -64.39(17) . . . . ? C13A Mo1A C8A C9A -128.8(3) . . . . ? C1A Mo1A C8A C9A 67.27(19) . . . . ? C5A Mo1A C8A C9A 167.38(16) . . . . ? C10A Mo1A C8A C9A -28.67(16) . . . . ? C12A Mo1A C8A C9A -100.24(19) . . . . ? C7A Mo1A C8A C14A -16.3(3) . . . . ? C6A Mo1A C8A C14A 20.0(3) . . . . ? C2A Mo1A C8A C14A -76.8(3) . . . . ? C4A Mo1A C8A C14A 79.5(3) . . . . ? C3A Mo1A C8A C14A -160.3(7) . . . . ? C11A Mo1A C8A C14A 179.6(3) . . . . ? C13A Mo1A C8A C14A 115.2(3) . . . . ? C9A Mo1A C8A C14A -116.0(3) . . . . ? C1A Mo1A C8A C14A -48.7(3) . . . . ? C5A Mo1A C8A C14A 51.4(3) . . . . ? C10A Mo1A C8A C14A -144.7(3) . . . . ? C12A Mo1A C8A C14A 143.8(3) . . . . ? C13A C8A C9A C10A 0.3(4) . . . . ? C14A C8A C9A C10A -177.1(3) . . . . ? Mo1A C8A C9A C10A 57.8(2) . . . . ? C13A C8A C9A Mo1A -57.4(2) . . . . ? C14A C8A C9A Mo1A 125.1(3) . . . . ? C7A Mo1A C9A C10A 142.10(17) . . . . ? C6A Mo1A C9A C10A 174.23(16) . . . . ? C2A Mo1A C9A C10A 72.66(19) . . . . ? C4A Mo1A C9A C10A -16.4(7) . . . . ? C3A Mo1A C9A C10A 41.0(2) . . . . ? C11A Mo1A C9A C10A -29.65(16) . . . . ? C13A Mo1A C9A C10A -101.06(19) . . . . ? C1A Mo1A C9A C10A 106.23(17) . . . . ? C8A Mo1A C9A C10A -131.4(3) . . . . ? C5A Mo1A C9A C10A -155.4(2) . . . . ? C12A Mo1A C9A C10A -65.52(18) . . . . ? C7A Mo1A C9A C8A -86.54(18) . . . . ? C6A Mo1A C9A C8A -54.4(2) . . . . ? C2A Mo1A C9A C8A -155.99(17) . . . . ? C4A Mo1A C9A C8A 114.9(6) . . . . ? C3A Mo1A C9A C8A 172.38(17) . . . . ? C11A Mo1A C9A C8A 101.71(19) . . . . ? C13A Mo1A C9A C8A 30.30(17) . . . . ? C1A Mo1A C9A C8A -122.41(18) . . . . ? C5A Mo1A C9A C8A -24.1(3) . . . . ? C10A Mo1A C9A C8A 131.4(3) . . . . ? C12A Mo1A C9A C8A 65.83(18) . . . . ? C8A C9A C10A C11A -1.7(4) . . . . ? Mo1A C9A C10A C11A 55.7(2) . . . . ? C8A C9A C10A C15A 174.7(3) . . . . ? Mo1A C9A C10A C15A -127.9(3) . . . . ? C8A C9A C10A Mo1A -57.3(2) . . . . ? C7A Mo1A C10A C9A -49.2(2) . . . . ? C6A Mo1A C10A C9A -12.4(3) . . . . ? C2A Mo1A C10A C9A -117.28(18) . . . . ? C4A Mo1A C10A C9A 176.29(17) . . . . ? C3A Mo1A C10A C9A -153.03(17) . . . . ? C11A Mo1A C10A C9A 130.0(3) . . . . ? C13A Mo1A C10A C9A 65.04(18) . . . . ? C1A Mo1A C10A C9A -81.37(18) . . . . ? C8A Mo1A C10A C9A 29.00(17) . . . . ? C5A Mo1A C10A C9A 127.1(4) . . . . ? C12A Mo1A C10A C9A 100.73(19) . . . . ? C7A Mo1A C10A C11A -179.25(16) . . . . ? C6A Mo1A C10A C11A -142.4(2) . . . . ? C2A Mo1A C10A C11A 112.71(18) . . . . ? C4A Mo1A C10A C11A 46.3(2) . . . . ? C3A Mo1A C10A C11A 76.96(18) . . . . ? C13A Mo1A C10A C11A -64.97(18) . . . . ? C9A Mo1A C10A C11A -130.0(3) . . . . ? C1A Mo1A C10A C11A 148.62(17) . . . . ? C8A Mo1A C10A C11A -101.02(19) . . . . ? C5A Mo1A C10A C11A -2.9(5) . . . . ? C12A Mo1A C10A C11A -29.29(17) . . . . ? C7A Mo1A C10A C15A 65.5(3) . . . . ? C6A Mo1A C10A C15A 102.3(4) . . . . ? C2A Mo1A C10A C15A -2.5(3) . . . . ? C4A Mo1A C10A C15A -69.0(3) . . . . ? C3A Mo1A C10A C15A -38.3(3) . . . . ? C11A Mo1A C10A C15A -115.2(4) . . . . ? C13A Mo1A C10A C15A 179.8(3) . . . . ? C9A Mo1A C10A C15A 114.7(4) . . . . ? C1A Mo1A C10A C15A 33.4(3) . . . . ? C8A Mo1A C10A C15A 143.7(3) . . . . ? C5A Mo1A C10A C15A -118.1(4) . . . . ? C12A Mo1A C10A C15A -144.5(3) . . . . ? C9A C10A C11A C12A 3.1(4) . . . . ? C15A C10A C11A C12A -173.3(3) . . . . ? Mo1A C10A C11A C12A 58.9(3) . . . . ? C9A C10A C11A Mo1A -55.8(2) . . . . ? C15A C10A C11A Mo1A 127.8(3) . . . . ? C7A Mo1A C11A C10A 2.0(4) . . . . ? C6A Mo1A C11A C10A 138.1(3) . . . . ? C2A Mo1A C11A C10A -76.78(18) . . . . ? C4A Mo1A C11A C10A -148.36(17) . . . . ? C3A Mo1A C11A C10A -112.26(17) . . . . ? C13A Mo1A C11A C10A 101.00(19) . . . . ? C9A Mo1A C11A C10A 29.46(17) . . . . ? C1A Mo1A C11A C10A -44.2(2) . . . . ? C8A Mo1A C11A C10A 65.28(18) . . . . ? C5A Mo1A C11A C10A 179.06(16) . . . . ? C12A Mo1A C11A C10A 130.7(3) . . . . ? C7A Mo1A C11A C12A -128.7(3) . . . . ? C6A Mo1A C11A C12A 7.4(4) . . . . ? C2A Mo1A C11A C12A 152.56(17) . . . . ? C4A Mo1A C11A C12A 80.98(18) . . . . ? C3A Mo1A C11A C12A 117.07(18) . . . . ? C13A Mo1A C11A C12A -29.66(17) . . . . ? C9A Mo1A C11A C12A -101.20(19) . . . . ? C1A Mo1A C11A C12A -174.86(16) . . . . ? C8A Mo1A C11A C12A -65.38(18) . . . . ? C5A Mo1A C11A C12A 48.4(2) . . . . ? C10A Mo1A C11A C12A -130.7(3) . . . . ? C10A C11A C12A C13A -3.1(4) . . . . ? Mo1A C11A C12A C13A 55.8(2) . . . . ? C10A C11A C12A C16A 172.9(3) . . . . ? Mo1A C11A C12A C16A -128.2(3) . . . . ? C10A C11A C12A Mo1A -58.9(3) . . . . ? C7A Mo1A C12A C13A 19.0(3) . . . . ? C6A Mo1A C12A C13A 53.6(2) . . . . ? C2A Mo1A C12A C13A -171.90(16) . . . . ? C4A Mo1A C12A C13A 122.09(17) . . . . ? C3A Mo1A C12A C13A 157.60(16) . . . . ? C11A Mo1A C12A C13A -129.6(3) . . . . ? C9A Mo1A C12A C13A -64.85(17) . . . . ? C1A Mo1A C12A C13A -110.7(5) . . . . ? C8A Mo1A C12A C13A -28.76(16) . . . . ? C5A Mo1A C12A C13A 86.04(17) . . . . ? C10A Mo1A C12A C13A -100.44(18) . . . . ? C7A Mo1A C12A C11A 148.7(2) . . . . ? C6A Mo1A C12A C11A -176.77(16) . . . . ? C2A Mo1A C12A C11A -42.3(2) . . . . ? C4A Mo1A C12A C11A -108.28(18) . . . . ? C3A Mo1A C12A C11A -72.77(18) . . . . ? C13A Mo1A C12A C11A 129.6(3) . . . . ? C9A Mo1A C12A C11A 64.79(17) . . . . ? C1A Mo1A C12A C11A 19.0(6) . . . . ? C8A Mo1A C12A C11A 100.87(19) . . . . ? C5A Mo1A C12A C11A -144.33(17) . . . . ? C10A Mo1A C12A C11A 29.20(17) . . . . ? C7A Mo1A C12A C16A -96.3(4) . . . . ? C6A Mo1A C12A C16A -61.7(3) . . . . ? C2A Mo1A C12A C16A 72.8(3) . . . . ? C4A Mo1A C12A C16A 6.8(3) . . . . ? C3A Mo1A C12A C16A 42.3(3) . . . . ? C11A Mo1A C12A C16A 115.0(4) . . . . ? C13A Mo1A C12A C16A -115.3(4) . . . . ? C9A Mo1A C12A C16A 179.8(3) . . . . ? C1A Mo1A C12A C16A 134.0(5) . . . . ? C8A Mo1A C12A C16A -144.1(3) . . . . ? C5A Mo1A C12A C16A -29.3(3) . . . . ? C10A Mo1A C12A C16A 144.2(3) . . . . ? C11A C12A C13A C8A 1.7(4) . . . . ? C16A C12A C13A C8A -174.3(3) . . . . ? Mo1A C12A C13A C8A 57.3(3) . . . . ? C11A C12A C13A Mo1A -55.6(2) . . . . ? C16A C12A C13A Mo1A 128.4(3) . . . . ? C9A C8A C13A C12A -0.3(4) . . . . ? C14A C8A C13A C12A 177.1(3) . . . . ? Mo1A C8A C13A C12A -57.8(3) . . . . ? C9A C8A C13A Mo1A 57.4(2) . . . . ? C14A C8A C13A Mo1A -125.1(3) . . . . ? C7A Mo1A C13A C12A -170.19(15) . . . . ? C6A Mo1A C13A C12A -137.32(17) . . . . ? C2A Mo1A C13A C12A 46.9(9) . . . . ? C4A Mo1A C13A C12A -68.62(18) . . . . ? C3A Mo1A C13A C12A -36.4(2) . . . . ? C11A Mo1A C13A C12A 29.92(16) . . . . ? C9A Mo1A C13A C12A 101.31(18) . . . . ? C1A Mo1A C13A C12A 159.67(17) . . . . ? C8A Mo1A C13A C12A 131.7(2) . . . . ? C5A Mo1A C13A C12A -101.55(17) . . . . ? C10A Mo1A C13A C12A 65.73(17) . . . . ? C7A Mo1A C13A C8A 58.13(19) . . . . ? C6A Mo1A C13A C8A 91.00(17) . . . . ? C2A Mo1A C13A C8A -84.8(8) . . . . ? C4A Mo1A C13A C8A 159.70(16) . . . . ? C3A Mo1A C13A C8A -168.05(16) . . . . ? C11A Mo1A C13A C8A -101.76(18) . . . . ? C9A Mo1A C13A C8A -30.37(16) . . . . ? C1A Mo1A C13A C8A 28.0(3) . . . . ? C5A Mo1A C13A C8A 126.78(17) . . . . ? C10A Mo1A C13A C8A -65.95(17) . . . . ? C12A Mo1A C13A C8A -131.7(2) . . . . ? C7A C1A C17A C18A -45.0(4) . . . . ? C2A C1A C17A C18A 136.2(3) . . . . ? Mo1A C1A C17A C18A 43.8(4) . . . . ? C7A C1A C17A C20A -167.2(3) . . . . ? C2A C1A C17A C20A 14.0(4) . . . . ? Mo1A C1A C17A C20A -78.4(4) . . . . ? C7A C1A C17A C19A 74.4(3) . . . . ? C2A C1A C17A C19A -104.4(3) . . . . ? Mo1A C1A C17A C19A 163.2(3) . . . . ? C2A C3A C21A C23A 84.3(4) . . . . ? C4A C3A C21A C23A -92.3(4) . . . . ? Mo1A C3A C21A C23A 175.2(3) . . . . ? C2A C3A C21A C24A -35.9(4) . . . . ? C4A C3A C21A C24A 147.5(3) . . . . ? Mo1A C3A C21A C24A 55.0(4) . . . . ? C2A C3A C21A C22A -155.7(3) . . . . ? C4A C3A C21A C22A 27.8(4) . . . . ? Mo1A C3A C21A C22A -64.7(4) . . . . ? C6A C5A C25A C27A 177.6(3) . . . . ? C4A C5A C25A C27A -2.1(4) . . . . ? Mo1A C5A C25A C27A 90.2(4) . . . . ? C6A C5A C25A C26A 54.5(4) . . . . ? C4A C5A C25A C26A -125.2(3) . . . . ? Mo1A C5A C25A C26A -32.9(4) . . . . ? C6A C5A C25A C28A -65.0(3) . . . . ? C4A C5A C25A C28A 115.3(3) . . . . ? Mo1A C5A C25A C28A -152.4(3) . . . . ? C2B Mo1B C1B C7B 139.6(2) . . . . ? C6B Mo1B C1B C7B 22.03(15) . . . . ? C4B Mo1B C1B C7B 87.23(16) . . . . ? C3B Mo1B C1B C7B 118.09(17) . . . . ? C11B Mo1B C1B C7B -159.93(16) . . . . ? C5B Mo1B C1B C7B 51.83(16) . . . . ? C13B Mo1B C1B C7B -53.5(2) . . . . ? C9B Mo1B C1B C7B -106.02(17) . . . . ? C8B Mo1B C1B C7B -72.77(17) . . . . ? C12B Mo1B C1B C7B -113.8(6) . . . . ? C10B Mo1B C1B C7B -139.41(16) . . . . ? C7B Mo1B C1B C2B -139.6(2) . . . . ? C6B Mo1B C1B C2B -117.60(17) . . . . ? C4B Mo1B C1B C2B -52.41(16) . . . . ? C3B Mo1B C1B C2B -21.54(15) . . . . ? C11B Mo1B C1B C2B 60.4(2) . . . . ? C5B Mo1B C1B C2B -87.81(16) . . . . ? C13B Mo1B C1B C2B 166.87(16) . . . . ? C9B Mo1B C1B C2B 114.35(16) . . . . ? C8B Mo1B C1B C2B 147.60(15) . . . . ? C12B Mo1B C1B C2B 106.5(6) . . . . ? C10B Mo1B C1B C2B 80.96(17) . . . . ? C7B Mo1B C1B C17B 110.7(4) . . . . ? C2B Mo1B C1B C17B -109.7(4) . . . . ? C6B Mo1B C1B C17B 132.7(3) . . . . ? C4B Mo1B C1B C17B -162.1(3) . . . . ? C3B Mo1B C1B C17B -131.2(3) . . . . ? C11B Mo1B C1B C17B -49.2(4) . . . . ? C5B Mo1B C1B C17B 162.5(3) . . . . ? C13B Mo1B C1B C17B 57.2(4) . . . . ? C9B Mo1B C1B C17B 4.7(3) . . . . ? C8B Mo1B C1B C17B 37.9(3) . . . . ? C12B Mo1B C1B C17B -3.1(8) . . . . ? C10B Mo1B C1B C17B -28.7(3) . . . . ? C7B C1B C2B C3B 0.2(5) . . . . ? C17B C1B C2B C3B -177.7(3) . . . . ? Mo1B C1B C2B C3B 48.4(3) . . . . ? C7B C1B C2B Mo1B -48.1(3) . . . . ? C17B C1B C2B Mo1B 133.9(2) . . . . ? C7B Mo1B C2B C3B -120.23(18) . . . . ? C6B Mo1B C2B C3B -89.43(17) . . . . ? C4B Mo1B C2B C3B -23.71(15) . . . . ? C1B Mo1B C2B C3B -144.5(2) . . . . ? C11B Mo1B C2B C3B 74.69(18) . . . . ? C5B Mo1B C2B C3B -53.76(17) . . . . ? C13B Mo1B C2B C3B 140.3(7) . . . . ? C9B Mo1B C2B C3B 141.70(16) . . . . ? C8B Mo1B C2B C3B 166.97(16) . . . . ? C12B Mo1B C2B C3B 53.5(2) . . . . ? C10B Mo1B C2B C3B 107.47(17) . . . . ? C7B Mo1B C2B C1B 24.29(14) . . . . ? C6B Mo1B C2B C1B 55.09(15) . . . . ? C4B Mo1B C2B C1B 120.81(17) . . . . ? C3B Mo1B C2B C1B 144.5(2) . . . . ? C11B Mo1B C2B C1B -140.79(15) . . . . ? C5B Mo1B C2B C1B 90.76(16) . . . . ? C13B Mo1B C2B C1B -75.2(7) . . . . ? C9B Mo1B C2B C1B -73.78(17) . . . . ? C8B Mo1B C2B C1B -48.5(2) . . . . ? C12B Mo1B C2B C1B -161.93(16) . . . . ? C10B Mo1B C2B C1B -108.01(16) . . . . ? C1B C2B C3B C4B -1.3(5) . . . . ? Mo1B C2B C3B C4B 47.0(3) . . . . ? C1B C2B C3B C21B 177.6(3) . . . . ? Mo1B C2B C3B C21B -134.1(2) . . . . ? C1B C2B C3B Mo1B -48.3(3) . . . . ? C7B Mo1B C3B C2B 52.53(17) . . . . ? C6B Mo1B C3B C2B 88.46(17) . . . . ? C4B Mo1B C3B C2B 141.0(3) . . . . ? C1B Mo1B C3B C2B 21.56(16) . . . . ? C11B Mo1B C3B C2B -116.60(17) . . . . ? C5B Mo1B C3B C2B 119.24(18) . . . . ? C13B Mo1B C3B C2B -169.08(19) . . . . ? C9B Mo1B C3B C2B -55.4(2) . . . . ? C8B Mo1B C3B C2B -56.9(6) . . . . ? C12B Mo1B C3B C2B -149.08(16) . . . . ? C10B Mo1B C3B C2B -81.40(18) . . . . ? C7B Mo1B C3B C4B -88.43(17) . . . . ? C2B Mo1B C3B C4B -141.0(3) . . . . ? C6B Mo1B C3B C4B -52.50(17) . . . . ? C1B Mo1B C3B C4B -119.41(18) . . . . ? C11B Mo1B C3B C4B 102.44(17) . . . . ? C5B Mo1B C3B C4B -21.73(16) . . . . ? C13B Mo1B C3B C4B 50.0(3) . . . . ? C9B Mo1B C3B C4B 163.65(16) . . . . ? C8B Mo1B C3B C4B 162.1(5) . . . . ? C12B Mo1B C3B C4B 69.96(18) . . . . ? C10B Mo1B C3B C4B 137.64(17) . . . . ? C7B Mo1B C3B C21B 163.9(3) . . . . ? C2B Mo1B C3B C21B 111.4(3) . . . . ? C6B Mo1B C3B C21B -160.2(3) . . . . ? C4B Mo1B C3B C21B -107.7(3) . . . . ? C1B Mo1B C3B C21B 132.9(3) . . . . ? C11B Mo1B C3B C21B -5.2(3) . . . . ? C5B Mo1B C3B C21B -129.4(3) . . . . ? C13B Mo1B C3B C21B -57.7(4) . . . . ? C9B Mo1B C3B C21B 56.0(3) . . . . ? C8B Mo1B C3B C21B 54.4(7) . . . . ? C12B Mo1B C3B C21B -37.7(3) . . . . ? C10B Mo1B C3B C21B 30.0(3) . . . . ? C2B C3B C4B C5B 2.8(5) . . . . ? C21B C3B C4B C5B -176.1(3) . . . . ? Mo1B C3B C4B C5B 49.7(3) . . . . ? C2B C3B C4B Mo1B -46.9(3) . . . . ? C21B C3B C4B Mo1B 134.2(2) . . . . ? C7B Mo1B C4B C5B -54.31(16) . . . . ? C2B Mo1B C4B C5B -120.23(18) . . . . ? C6B Mo1B C4B C5B -23.70(15) . . . . ? C1B Mo1B C4B C5B -89.96(17) . . . . ? C3B Mo1B C4B C5B -143.8(2) . . . . ? C11B Mo1B C4B C5B 129.44(16) . . . . ? C13B Mo1B C4B C5B 62.49(19) . . . . ? C9B Mo1B C4B C5B 160.4(4) . . . . ? C8B Mo1B C4B C5B 43.4(3) . . . . ? C12B Mo1B C4B C5B 93.87(17) . . . . ? C10B Mo1B C4B C5B 157.28(16) . . . . ? C7B Mo1B C4B C3B 89.51(17) . . . . ? C2B Mo1B C4B C3B 23.59(16) . . . . ? C6B Mo1B C4B C3B 120.12(18) . . . . ? C1B Mo1B C4B C3B 53.86(17) . . . . ? C11B Mo1B C4B C3B -86.74(18) . . . . ? C5B Mo1B C4B C3B 143.8(2) . . . . ? C13B Mo1B C4B C3B -153.69(16) . . . . ? C9B Mo1B C4B C3B -55.8(5) . . . . ? C8B Mo1B C4B C3B -172.8(2) . . . . ? C12B Mo1B C4B C3B -122.31(17) . . . . ? C10B Mo1B C4B C3B -58.9(2) . . . . ? C3B C4B C5B C6B -3.2(5) . . . . ? Mo1B C4B C5B C6B 46.2(2) . . . . ? C3B C4B C5B C25B 174.0(3) . . . . ? Mo1B C4B C5B C25B -136.7(2) . . . . ? C3B C4B C5B Mo1B -49.3(3) . . . . ? C7B Mo1B C5B C4B 118.56(18) . . . . ? C2B Mo1B C5B C4B 52.89(17) . . . . ? C6B Mo1B C5B C4B 140.8(2) . . . . ? C1B Mo1B C5B C4B 88.81(17) . . . . ? C3B Mo1B C5B C4B 22.10(16) . . . . ? C11B Mo1B C5B C4B -65.84(19) . . . . ? C13B Mo1B C5B C4B -129.19(16) . . . . ? C9B Mo1B C5B C4B -167.8(2) . . . . ? C8B Mo1B C5B C4B -158.72(16) . . . . ? C12B Mo1B C5B C4B -93.83(17) . . . . ? C10B Mo1B C5B C4B -58.2(3) . . . . ? C7B Mo1B C5B C6B -22.24(16) . . . . ? C2B Mo1B C5B C6B -87.91(17) . . . . ? C4B Mo1B C5B C6B -140.8(2) . . . . ? C1B Mo1B C5B C6B -51.99(16) . . . . ? C3B Mo1B C5B C6B -118.70(17) . . . . ? C11B Mo1B C5B C6B 153.36(16) . . . . ? C13B Mo1B C5B C6B 90.00(17) . . . . ? C9B Mo1B C5B C6B 51.4(3) . . . . ? C8B Mo1B C5B C6B 60.48(19) . . . . ? C12B Mo1B C5B C6B 125.37(16) . . . . ? C10B Mo1B C5B C6B 161.0(3) . . . . ? C7B Mo1B C5B C25B -130.6(3) . . . . ? C2B Mo1B C5B C25B 163.8(3) . . . . ? C6B Mo1B C5B C25B -108.3(3) . . . . ? C4B Mo1B C5B C25B 110.9(4) . . . . ? C1B Mo1B C5B C25B -160.3(3) . . . . ? C3B Mo1B C5B C25B 133.0(3) . . . . ? C11B Mo1B C5B C25B 45.1(3) . . . . ? C13B Mo1B C5B C25B -18.3(3) . . . . ? C9B Mo1B C5B C25B -57.0(4) . . . . ? C8B Mo1B C5B C25B -47.8(3) . . . . ? C12B Mo1B C5B C25B 17.1(3) . . . . ? C10B Mo1B C5B C25B 52.7(5) . . . . ? C4B C5B C6B C7B 2.1(5) . . . . ? C25B C5B C6B C7B -175.0(3) . . . . ? Mo1B C5B C6B C7B 48.4(3) . . . . ? C4B C5B C6B Mo1B -46.3(2) . . . . ? C25B C5B C6B Mo1B 136.6(2) . . . . ? C2B Mo1B C6B C7B -53.27(17) . . . . ? C4B Mo1B C6B C7B -119.85(18) . . . . ? C1B Mo1B C6B C7B -21.90(16) . . . . ? C3B Mo1B C6B C7B -89.20(17) . . . . ? C11B Mo1B C6B C7B 161.0(2) . . . . ? C5B Mo1B C6B C7B -143.4(2) . . . . ? C13B Mo1B C6B C7B 120.20(17) . . . . ? C9B Mo1B C6B C7B 58.9(2) . . . . ? C8B Mo1B C6B C7B 84.78(17) . . . . ? C12B Mo1B C6B C7B 149.71(16) . . . . ? C10B Mo1B C6B C7B 57.8(4) . . . . ? C7B Mo1B C6B C5B 143.4(2) . . . . ? C2B Mo1B C6B C5B 90.13(16) . . . . ? C4B Mo1B C6B C5B 23.55(15) . . . . ? C1B Mo1B C6B C5B 121.50(18) . . . . ? C3B Mo1B C6B C5B 54.20(16) . . . . ? C11B Mo1B C6B C5B -55.6(3) . . . . ? C13B Mo1B C6B C5B -96.40(16) . . . . ? C9B Mo1B C6B C5B -157.70(15) . . . . ? C8B Mo1B C6B C5B -131.83(16) . . . . ? C12B Mo1B C6B C5B -66.90(18) . . . . ? C10B Mo1B C6B C5B -158.8(3) . . . . ? C5B C6B C7B C1B -1.0(5) . . . . ? Mo1B C6B C7B C1B 48.3(3) . . . . ? C5B C6B C7B Mo1B -49.3(3) . . . . ? C2B C1B C7B C6B 0.3(5) . . . . ? C17B C1B C7B C6B 178.2(3) . . . . ? Mo1B C1B C7B C6B -47.8(3) . . . . ? C2B C1B C7B Mo1B 48.1(3) . . . . ? C17B C1B C7B Mo1B -134.0(2) . . . . ? C2B Mo1B C7B C6B 119.30(18) . . . . ? C4B Mo1B C7B C6B 52.73(17) . . . . ? C1B Mo1B C7B C6B 143.8(2) . . . . ? C3B Mo1B C7B C6B 88.84(17) . . . . ? C11B Mo1B C7B C6B -142.6(4) . . . . ? C5B Mo1B C7B C6B 22.10(15) . . . . ? C13B Mo1B C7B C6B -69.89(18) . . . . ? C9B Mo1B C7B C6B -135.45(17) . . . . ? C8B Mo1B C7B C6B -101.06(17) . . . . ? C12B Mo1B C7B C6B -54.2(2) . . . . ? C10B Mo1B C7B C6B -159.38(16) . . . . ? C2B Mo1B C7B C1B -24.46(15) . . . . ? C6B Mo1B C7B C1B -143.8(2) . . . . ? C4B Mo1B C7B C1B -91.03(16) . . . . ? C3B Mo1B C7B C1B -54.92(16) . . . . ? C11B Mo1B C7B C1B 73.6(5) . . . . ? C5B Mo1B C7B C1B -121.65(18) . . . . ? C13B Mo1B C7B C1B 146.35(15) . . . . ? C9B Mo1B C7B C1B 80.79(17) . . . . ? C8B Mo1B C7B C1B 115.19(16) . . . . ? C12B Mo1B C7B C1B 162.03(17) . . . . ? C10B Mo1B C7B C1B 56.9(2) . . . . ? C7B Mo1B C8B C9B -106.72(18) . . . . ? C2B Mo1B C8B C9B -44.9(2) . . . . ? C6B Mo1B C8B C9B -142.69(17) . . . . ? C4B Mo1B C8B C9B 157.8(2) . . . . ? C1B Mo1B C8B C9B -72.67(19) . . . . ? C3B Mo1B C8B C9B 1.9(6) . . . . ? C11B Mo1B C8B C9B 63.86(18) . . . . ? C5B Mo1B C8B C9B -173.86(16) . . . . ? C13B Mo1B C8B C9B 128.5(3) . . . . ? C12B Mo1B C8B C9B 99.59(19) . . . . ? C10B Mo1B C8B C9B 28.27(17) . . . . ? C7B Mo1B C8B C13B 124.77(17) . . . . ? C2B Mo1B C8B C13B -173.37(17) . . . . ? C6B Mo1B C8B C13B 88.80(18) . . . . ? C4B Mo1B C8B C13B 29.3(3) . . . . ? C1B Mo1B C8B C13B 158.82(17) . . . . ? C3B Mo1B C8B C13B -126.6(5) . . . . ? C11B Mo1B C8B C13B -64.65(18) . . . . ? C5B Mo1B C8B C13B 57.6(2) . . . . ? C9B Mo1B C8B C13B -128.5(3) . . . . ? C12B Mo1B C8B C13B -28.92(17) . . . . ? C10B Mo1B C8B C13B -100.24(19) . . . . ? C7B Mo1B C8B C14B 10.4(3) . . . . ? C2B Mo1B C8B C14B 72.3(3) . . . . ? C6B Mo1B C8B C14B -25.5(3) . . . . ? C4B Mo1B C8B C14B -85.0(3) . . . . ? C1B Mo1B C8B C14B 44.5(3) . . . . ? C3B Mo1B C8B C14B 119.1(5) . . . . ? C11B Mo1B C8B C14B -179.0(3) . . . . ? C5B Mo1B C8B C14B -56.7(3) . . . . ? C13B Mo1B C8B C14B -114.3(3) . . . . ? C9B Mo1B C8B C14B 117.1(3) . . . . ? C12B Mo1B C8B C14B -143.3(3) . . . . ? C10B Mo1B C8B C14B 145.4(3) . . . . ? C13B C8B C9B C10B 0.1(4) . . . . ? C14B C8B C9B C10B 176.9(3) . . . . ? Mo1B C8B C9B C10B -57.3(3) . . . . ? C13B C8B C9B Mo1B 57.4(2) . . . . ? C14B C8B C9B Mo1B -125.8(3) . . . . ? C7B Mo1B C9B C10B -148.13(18) . . . . ? C2B Mo1B C9B C10B -78.20(19) . . . . ? C6B Mo1B C9B C10B -179.39(16) . . . . ? C4B Mo1B C9B C10B -4.1(5) . . . . ? C1B Mo1B C9B C10B -112.74(18) . . . . ? C3B Mo1B C9B C10B -47.4(2) . . . . ? C11B Mo1B C9B C10B 29.95(17) . . . . ? C5B Mo1B C9B C10B 145.6(2) . . . . ? C13B Mo1B C9B C10B 101.6(2) . . . . ? C8B Mo1B C9B C10B 132.1(3) . . . . ? C12B Mo1B C9B C10B 65.77(18) . . . . ? C7B Mo1B C9B C8B 79.79(18) . . . . ? C2B Mo1B C9B C8B 149.72(17) . . . . ? C6B Mo1B C9B C8B 48.5(2) . . . . ? C4B Mo1B C9B C8B -136.2(4) . . . . ? C1B Mo1B C9B C8B 115.18(18) . . . . ? C3B Mo1B C9B C8B -179.51(16) . . . . ? C11B Mo1B C9B C8B -102.13(19) . . . . ? C5B Mo1B C9B C8B 13.5(3) . . . . ? C13B Mo1B C9B C8B -30.52(17) . . . . ? C12B Mo1B C9B C8B -66.30(18) . . . . ? C10B Mo1B C9B C8B -132.1(3) . . . . ? C8B C9B C10B C11B 1.1(4) . . . . ? Mo1B C9B C10B C11B -55.8(2) . . . . ? C8B C9B C10B C15B -175.1(3) . . . . ? Mo1B C9B C10B C15B 128.0(3) . . . . ? C8B C9B C10B Mo1B 56.9(2) . . . . ? C7B Mo1B C10B C11B 173.12(17) . . . . ? C2B Mo1B C10B C11B -119.99(19) . . . . ? C6B Mo1B C10B C11B 130.9(3) . . . . ? C4B Mo1B C10B C11B -52.0(2) . . . . ? C1B Mo1B C10B C11B -155.96(18) . . . . ? C3B Mo1B C10B C11B -84.00(19) . . . . ? C5B Mo1B C10B C11B -10.9(4) . . . . ? C13B Mo1B C10B C11B 64.79(18) . . . . ? C9B Mo1B C10B C11B 129.3(3) . . . . ? C8B Mo1B C10B C11B 100.8(2) . . . . ? C12B Mo1B C10B C11B 29.13(18) . . . . ? C7B Mo1B C10B C9B 43.8(2) . . . . ? C2B Mo1B C10B C9B 110.69(18) . . . . ? C6B Mo1B C10B C9B 1.6(4) . . . . ? C4B Mo1B C10B C9B 178.66(16) . . . . ? C1B Mo1B C10B C9B 74.72(19) . . . . ? C3B Mo1B C10B C9B 146.67(17) . . . . ? C11B Mo1B C10B C9B -129.3(3) . . . . ? C5B Mo1B C10B C9B -140.2(3) . . . . ? C13B Mo1B C10B C9B -64.53(18) . . . . ? C8B Mo1B C10B C9B -28.48(17) . . . . ? C12B Mo1B C10B C9B -100.2(2) . . . . ? C7B Mo1B C10B C15B -71.8(4) . . . . ? C2B Mo1B C10B C15B -4.9(3) . . . . ? C6B Mo1B C10B C15B -114.0(4) . . . . ? C4B Mo1B C10B C15B 63.1(4) . . . . ? C1B Mo1B C10B C15B -40.9(3) . . . . ? C3B Mo1B C10B C15B 31.1(3) . . . . ? C11B Mo1B C10B C15B 115.1(4) . . . . ? C5B Mo1B C10B C15B 104.2(4) . . . . ? C13B Mo1B C10B C15B 179.9(3) . . . . ? C9B Mo1B C10B C15B -115.6(4) . . . . ? C8B Mo1B C10B C15B -144.1(4) . . . . ? C12B Mo1B C10B C15B 144.2(4) . . . . ? C9B C10B C11B C12B -2.9(4) . . . . ? C15B C10B C11B C12B 173.2(3) . . . . ? Mo1B C10B C11B C12B -59.1(3) . . . . ? C9B C10B C11B Mo1B 56.2(2) . . . . ? C15B C10B C11B Mo1B -127.7(3) . . . . ? C7B Mo1B C11B C10B -21.9(5) . . . . ? C2B Mo1B C11B C10B 70.0(2) . . . . ? C6B Mo1B C11B C10B -148.3(2) . . . . ? C4B Mo1B C11B C10B 142.03(18) . . . . ? C1B Mo1B C11B C10B 35.9(3) . . . . ? C3B Mo1B C11B C10B 105.20(18) . . . . ? C5B Mo1B C11B C10B 175.46(17) . . . . ? C13B Mo1B C11B C10B -101.3(2) . . . . ? C9B Mo1B C11B C10B -29.85(17) . . . . ? C8B Mo1B C11B C10B -65.42(18) . . . . ? C12B Mo1B C11B C10B -130.8(3) . . . . ? C7B Mo1B C11B C12B 108.9(4) . . . . ? C2B Mo1B C11B C12B -159.15(16) . . . . ? C6B Mo1B C11B C12B -17.4(3) . . . . ? C4B Mo1B C11B C12B -87.12(18) . . . . ? C1B Mo1B C11B C12B 166.70(16) . . . . ? C3B Mo1B C11B C12B -123.95(17) . . . . ? C5B Mo1B C11B C12B -53.7(2) . . . . ? C13B Mo1B C11B C12B 29.57(16) . . . . ? C9B Mo1B C11B C12B 100.99(19) . . . . ? C8B Mo1B C11B C12B 65.43(17) . . . . ? C10B Mo1B C11B C12B 130.8(3) . . . . ? C10B C11B C12B C13B 3.6(4) . . . . ? Mo1B C11B C12B C13B -55.8(2) . . . . ? C10B C11B C12B C16B -171.3(3) . . . . ? Mo1B C11B C12B C16B 129.4(3) . . . . ? C10B C11B C12B Mo1B 59.3(3) . . . . ? C7B Mo1B C12B C13B -25.6(3) . . . . ? C2B Mo1B C12B C13B 165.02(17) . . . . ? C6B Mo1B C12B C13B -58.83(19) . . . . ? C4B Mo1B C12B C13B -128.21(16) . . . . ? C1B Mo1B C12B C13B 73.3(6) . . . . ? C3B Mo1B C12B C13B -162.62(15) . . . . ? C11B Mo1B C12B C13B 129.9(2) . . . . ? C5B Mo1B C12B C13B -92.03(17) . . . . ? C9B Mo1B C12B C13B 65.20(17) . . . . ? C8B Mo1B C12B C13B 29.15(16) . . . . ? C10B Mo1B C12B C13B 100.88(18) . . . . ? C7B Mo1B C12B C11B -155.52(18) . . . . ? C2B Mo1B C12B C11B 35.1(3) . . . . ? C6B Mo1B C12B C11B 171.25(16) . . . . ? C4B Mo1B C12B C11B 101.87(18) . . . . ? C1B Mo1B C12B C11B -56.6(6) . . . . ? C3B Mo1B C12B C11B 67.47(19) . . . . ? C5B Mo1B C12B C11B 138.05(17) . . . . ? C13B Mo1B C12B C11B -129.9(2) . . . . ? C9B Mo1B C12B C11B -64.72(18) . . . . ? C8B Mo1B C12B C11B -100.76(19) . . . . ? C10B Mo1B C12B C11B -29.03(17) . . . . ? C7B Mo1B C12B C16B 89.4(4) . . . . ? C2B Mo1B C12B C16B -80.0(4) . . . . ? C6B Mo1B C12B C16B 56.1(3) . . . . ? C4B Mo1B C12B C16B -13.3(3) . . . . ? C1B Mo1B C12B C16B -171.7(5) . . . . ? C3B Mo1B C12B C16B -47.7(3) . . . . ? C11B Mo1B C12B C16B -115.1(4) . . . . ? C5B Mo1B C12B C16B 22.9(3) . . . . ? C13B Mo1B C12B C16B 115.0(4) . . . . ? C9B Mo1B C12B C16B -179.9(3) . . . . ? C8B Mo1B C12B C16B 144.1(4) . . . . ? C10B Mo1B C12B C16B -144.2(4) . . . . ? C11B C12B C13B C8B -2.3(4) . . . . ? C16B C12B C13B C8B 172.5(3) . . . . ? Mo1B C12B C13B C8B -57.9(2) . . . . ? C11B C12B C13B Mo1B 55.6(2) . . . . ? C16B C12B C13B Mo1B -129.5(3) . . . . ? C9B C8B C13B C12B 0.6(4) . . . . ? C14B C8B C13B C12B -176.4(3) . . . . ? Mo1B C8B C13B C12B 58.2(2) . . . . ? C9B C8B C13B Mo1B -57.6(2) . . . . ? C14B C8B C13B Mo1B 125.4(3) . . . . ? C7B Mo1B C13B C12B 165.15(15) . . . . ? C2B Mo1B C13B C12B -99.1(7) . . . . ? C6B Mo1B C13B C12B 131.30(16) . . . . ? C4B Mo1B C13B C12B 63.65(19) . . . . ? C1B Mo1B C13B C12B -163.86(16) . . . . ? C3B Mo1B C13B C12B 32.0(3) . . . . ? C11B Mo1B C13B C12B -29.65(16) . . . . ? C5B Mo1B C13B C12B 95.18(17) . . . . ? C9B Mo1B C13B C12B -100.62(18) . . . . ? C8B Mo1B C13B C12B -131.0(2) . . . . ? C10B Mo1B C13B C12B -65.21(17) . . . . ? C7B Mo1B C13B C8B -63.86(19) . . . . ? C2B Mo1B C13B C8B 31.9(8) . . . . ? C6B Mo1B C13B C8B -97.70(17) . . . . ? C4B Mo1B C13B C8B -165.36(16) . . . . ? C1B Mo1B C13B C8B -32.9(2) . . . . ? C3B Mo1B C13B C8B 162.97(19) . . . . ? C11B Mo1B C13B C8B 101.35(19) . . . . ? C5B Mo1B C13B C8B -133.83(17) . . . . ? C9B Mo1B C13B C8B 30.37(17) . . . . ? C12B Mo1B C13B C8B 131.0(2) . . . . ? C10B Mo1B C13B C8B 65.78(18) . . . . ? C7B C1B C17B C19B -86.2(4) . . . . ? C2B C1B C17B C19B 91.9(4) . . . . ? Mo1B C1B C17B C19B -177.6(3) . . . . ? C7B C1B C17B C20B 32.3(4) . . . . ? C2B C1B C17B C20B -149.7(3) . . . . ? Mo1B C1B C17B C20B -59.1(4) . . . . ? C7B C1B C17B C18B 153.2(3) . . . . ? C2B C1B C17B C18B -28.7(4) . . . . ? Mo1B C1B C17B C18B 61.8(5) . . . . ? C2B C3B C21B C23B -104.5(3) . . . . ? C4B C3B C21B C23B 74.5(3) . . . . ? Mo1B C3B C21B C23B 163.7(3) . . . . ? C2B C3B C21B C22B 14.2(4) . . . . ? C4B C3B C21B C22B -166.8(3) . . . . ? Mo1B C3B C21B C22B -77.6(4) . . . . ? C2B C3B C21B C24B 135.9(3) . . . . ? C4B C3B C21B C24B -45.1(4) . . . . ? Mo1B C3B C21B C24B 44.1(4) . . . . ? C4B C5B C25B C28B 139.6(3) . . . . ? C6B C5B C25B C28B -43.1(4) . . . . ? Mo1B C5B C25B C28B 47.1(4) . . . . ? C4B C5B C25B C26B 16.0(4) . . . . ? C6B C5B C25B C26B -166.7(3) . . . . ? Mo1B C5B C25B C26B -76.5(4) . . . . ? C4B C5B C25B C27B -101.6(3) . . . . ? C6B C5B C25B C27B 75.7(3) . . . . ? Mo1B C5B C25B C27B 165.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 27.92 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.765 _refine_diff_density_min -0.687 _refine_diff_density_rms 0.077 #========================================================================== data_tam1603 _database_code_depnum_ccdc_archive 'CCDC 224064' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H55 B2 F8 Mo O2' _chemical_formula_weight 765.34 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 P21/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 16.707(1) _cell_length_b 15.551(1) _cell_length_c 14.453(1) _cell_angle_alpha 90.00 _cell_angle_beta 91.74(1) _cell_angle_gamma 90.00 _cell_volume 3753.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1596 _exptl_absorpt_coefficient_mu 0.417 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8677 _exptl_absorpt_correction_T_max 0.9595 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31620 _diffrn_reflns_av_R_equivalents 0.0465 _diffrn_reflns_av_sigmaI/netI 0.0535 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 28.30 _reflns_number_total 9163 _reflns_number_gt 7103 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & MInor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0371P)^2^+4.1198P] 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 'refined as riding atoms' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9163 _refine_ls_number_parameters 440 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0645 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _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 0.196647(11) 0.031177(13) 0.235453(14) 0.02087(7) Uani 1 1 d . . . C1 C 0.24303(15) 0.03858(17) 0.08631(17) 0.0287(5) Uani 1 1 d . . . C2 C 0.24822(15) -0.04711(17) 0.11974(18) 0.0298(6) Uani 1 1 d . . . H2 H 0.2987 -0.0735 0.1110 0.036 Uiso 1 1 calc R . . C3 C 0.19200(15) -0.10107(17) 0.16390(18) 0.0293(6) Uani 1 1 d . . . C4 C 0.11329(15) -0.07648(16) 0.18750(18) 0.0276(5) Uani 1 1 d . . . H4 H 0.0849 -0.1198 0.2191 0.033 Uiso 1 1 calc R . . C5 C 0.06900(14) 0.00054(17) 0.17286(17) 0.0246(5) Uani 1 1 d . . . C6 C 0.10039(14) 0.07628(17) 0.13422(16) 0.0266(5) Uani 1 1 d . . . H6 H 0.0650 0.1241 0.1339 0.032 Uiso 1 1 calc R . . C7 C 0.17577(15) 0.09275(18) 0.09597(17) 0.0291(5) Uani 1 1 d . . . H7 H 0.1823 0.1495 0.0730 0.035 Uiso 1 1 calc R . . C8 C 0.21045(16) 0.15903(17) 0.32097(18) 0.0307(6) Uani 1 1 d . . . C9 C 0.28822(15) 0.12800(17) 0.30410(18) 0.0302(6) Uani 1 1 d . . . H9 H 0.3244 0.1638 0.2724 0.036 Uiso 1 1 calc R . . C10 C 0.31347(15) 0.04592(17) 0.33277(18) 0.0293(6) Uani 1 1 d . . . C11 C 0.25779(16) -0.00792(18) 0.37708(18) 0.0322(6) Uani 1 1 d . . . H11 H 0.2728 -0.0651 0.3931 0.039 Uiso 1 1 calc R . . C12 C 0.18054(16) 0.02173(19) 0.39789(17) 0.0333(6) Uani 1 1 d . . . C13 C 0.15772(16) 0.10462(18) 0.36839(18) 0.0315(6) Uani 1 1 d . . . H13 H 0.1054 0.1246 0.3807 0.038 Uiso 1 1 calc R . . C14 C 0.31480(16) 0.07511(19) 0.03322(19) 0.0354(6) Uani 1 1 d . . . C15 C 0.3215(3) 0.1719(2) 0.0382(3) 0.0787(14) Uani 1 1 d . . . H15A H 0.3284 0.1897 0.1030 0.118 Uiso 1 1 calc R . . H15B H 0.2726 0.1979 0.0114 0.118 Uiso 1 1 calc R . . H15C H 0.3677 0.1909 0.0034 0.118 Uiso 1 1 calc R . . C16 C 0.3947(2) 0.0380(3) 0.0642(4) 0.0925(17) Uani 1 1 d . . . H16A H 0.4369 0.0619 0.0261 0.139 Uiso 1 1 calc R . . H16B H 0.3935 -0.0246 0.0574 0.139 Uiso 1 1 calc R . . H16C H 0.4057 0.0528 0.1293 0.139 Uiso 1 1 calc R . . C17 C 0.2970(3) 0.0495(3) -0.0672(2) 0.0794(14) Uani 1 1 d . . . H17A H 0.3406 0.0691 -0.1058 0.119 Uiso 1 1 calc R . . H17B H 0.2466 0.0761 -0.0888 0.119 Uiso 1 1 calc R . . H17C H 0.2922 -0.0132 -0.0716 0.119 Uiso 1 1 calc R . . C18 C 0.21675(17) -0.19500(17) 0.1863(2) 0.0373(6) Uani 1 1 d . . . C19 C 0.30684(19) -0.2080(2) 0.1912(3) 0.0549(9) Uani 1 1 d . . . H19A H 0.3189 -0.2677 0.2082 0.082 Uiso 1 1 calc R . . H19B H 0.3308 -0.1693 0.2379 0.082 Uiso 1 1 calc R . . H19C H 0.3290 -0.1954 0.1307 0.082 Uiso 1 1 calc R . . C20 C 0.1803(3) -0.2485(2) 0.1066(3) 0.0723(12) Uani 1 1 d . . . H20A H 0.2000 -0.2273 0.0477 0.108 Uiso 1 1 calc R . . H20B H 0.1218 -0.2437 0.1065 0.108 Uiso 1 1 calc R . . H20C H 0.1958 -0.3089 0.1148 0.108 Uiso 1 1 calc R . . C21 C 0.1850(2) -0.2277(2) 0.2786(3) 0.0607(10) Uani 1 1 d . . . H21A H 0.2043 -0.2864 0.2900 0.091 Uiso 1 1 calc R . . H21B H 0.1263 -0.2274 0.2757 0.091 Uiso 1 1 calc R . . H21C H 0.2042 -0.1900 0.3289 0.091 Uiso 1 1 calc R . . C22 C -0.01979(15) 0.00473(18) 0.20108(19) 0.0313(6) Uani 1 1 d . . . C23 C -0.06787(19) 0.0159(3) 0.1092(2) 0.0568(10) Uani 1 1 d . . . H23A H -0.0575 -0.0329 0.0684 0.085 Uiso 1 1 calc R . . H23B H -0.0515 0.0693 0.0791 0.085 Uiso 1 1 calc R . . H23C H -0.1252 0.0185 0.1216 0.085 Uiso 1 1 calc R . . C24 C -0.04747(18) -0.0775(2) 0.2473(3) 0.0517(9) Uani 1 1 d . . . H24A H -0.0166 -0.0863 0.3053 0.077 Uiso 1 1 calc R . . H24B H -0.0391 -0.1264 0.2059 0.077 Uiso 1 1 calc R . . H24C H -0.1045 -0.0729 0.2605 0.077 Uiso 1 1 calc R . . C25 C -0.03698(17) 0.0806(2) 0.2644(2) 0.0409(7) Uani 1 1 d . . . H25A H -0.0947 0.0841 0.2741 0.061 Uiso 1 1 calc R . . H25B H -0.0187 0.1339 0.2357 0.061 Uiso 1 1 calc R . . H25C H -0.0086 0.0725 0.3241 0.061 Uiso 1 1 calc R . . C26 C 0.1849(2) 0.24768(19) 0.2914(2) 0.0482(8) Uani 1 1 d . . . H26A H 0.1355 0.2440 0.2533 0.072 Uiso 1 1 calc R . . H26B H 0.2271 0.2741 0.2554 0.072 Uiso 1 1 calc R . . H26C H 0.1753 0.2828 0.3463 0.072 Uiso 1 1 calc R . . C27 C 0.39792(16) 0.0164(2) 0.3202(2) 0.0431(7) Uani 1 1 d . . . H27A H 0.4271 0.0601 0.2859 0.065 Uiso 1 1 calc R . . H27B H 0.3975 -0.0378 0.2857 0.065 Uiso 1 1 calc R . . H27C H 0.4243 0.0077 0.3810 0.065 Uiso 1 1 calc R . . C28 C 0.1251(2) -0.0333(2) 0.4532(2) 0.0491(8) Uani 1 1 d . . . H28A H 0.1372 -0.0252 0.5194 0.074 Uiso 1 1 calc R . . H28B H 0.1327 -0.0939 0.4369 0.074 Uiso 1 1 calc R . . H28C H 0.0695 -0.0166 0.4392 0.074 Uiso 1 1 calc R . . B1 B 0.0419(2) 0.2246(2) 0.5271(2) 0.0428(8) Uani 1 1 d . . . F11 F 0.03690(18) 0.28990(18) 0.46510(17) 0.0974(9) Uani 1 1 d . . . F12 F 0.12174(14) 0.21383(17) 0.54995(19) 0.0878(8) Uani 1 1 d . . . F13 F 0.00210(15) 0.24571(14) 0.60488(15) 0.0774(7) Uani 1 1 d . . . F14 F 0.01137(13) 0.15030(14) 0.48951(16) 0.0719(7) Uani 1 1 d . . . B2 B 0.4621(2) 0.2987(2) 0.2859(2) 0.0402(8) Uani 1 1 d . . . F21 F 0.4808(2) 0.3340(2) 0.37067(17) 0.1104(11) Uani 1 1 d . . . F22 F 0.38169(14) 0.30541(18) 0.2704(2) 0.1070(10) Uani 1 1 d . . . F23 F 0.50043(15) 0.34730(15) 0.22302(17) 0.0815(7) Uani 1 1 d . . . F24 F 0.48671(16) 0.21513(14) 0.28122(17) 0.0823(7) Uani 1 1 d . . . C29 C 0.5830(2) 0.1932(3) 0.5328(2) 0.0575(10) Uani 1 1 d . . . C30 C 0.5036(3) 0.1555(3) 0.5087(3) 0.0746(12) Uani 1 1 d . . . H30A H 0.4841 0.1786 0.4491 0.112 Uiso 1 1 calc R . . H30B H 0.4658 0.1702 0.5568 0.112 Uiso 1 1 calc R . . H30C H 0.5084 0.0929 0.5044 0.112 Uiso 1 1 calc R . . C31 C 0.5854(3) 0.2841(3) 0.5634(3) 0.0687(11) Uani 1 1 d . . . H31A H 0.5551 0.2903 0.6201 0.103 Uiso 1 1 calc R . . H31B H 0.5615 0.3207 0.5148 0.103 Uiso 1 1 calc R . . H31C H 0.6411 0.3014 0.5756 0.103 Uiso 1 1 calc R . . O32 O 0.6437(2) 0.1513(2) 0.5267(2) 0.0922(11) Uani 1 1 d . . . C33 C 0.6994(2) 0.0077(3) 0.3157(3) 0.0635(11) Uani 1 1 d . . . C34 C 0.7066(3) -0.0642(4) 0.3831(3) 0.0981(17) Uani 1 1 d . . . H34A H 0.7632 -0.0743 0.3991 0.147 Uiso 1 1 calc R . . H34B H 0.6832 -0.1164 0.3555 0.147 Uiso 1 1 calc R . . H34C H 0.6780 -0.0494 0.4391 0.147 Uiso 1 1 calc R . . C35 C 0.6179(2) 0.0376(3) 0.2900(4) 0.0822(14) Uani 1 1 d . . . H35A H 0.5947 0.0669 0.3430 0.123 Uiso 1 1 calc R . . H35B H 0.5845 -0.0118 0.2722 0.123 Uiso 1 1 calc R . . H35C H 0.6204 0.0776 0.2378 0.123 Uiso 1 1 calc R . . O36 O 0.75677(19) 0.0401(2) 0.2824(3) 0.1146(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo 0.01731(10) 0.01902(11) 0.02633(12) -0.00104(8) 0.00165(7) -0.00088(8) C1 0.0251(12) 0.0355(15) 0.0259(12) -0.0038(11) 0.0063(10) -0.0048(11) C2 0.0236(13) 0.0289(14) 0.0375(14) -0.0090(11) 0.0095(10) -0.0013(10) C3 0.0244(13) 0.0261(13) 0.0377(14) -0.0089(11) 0.0037(10) -0.0022(10) C4 0.0250(13) 0.0216(13) 0.0364(14) -0.0042(10) 0.0039(10) -0.0061(10) C5 0.0189(12) 0.0270(12) 0.0279(12) -0.0055(10) -0.0003(9) -0.0041(10) C6 0.0223(12) 0.0303(14) 0.0270(13) 0.0030(10) -0.0026(9) 0.0006(10) C7 0.0275(13) 0.0305(14) 0.0291(13) 0.0031(11) 0.0011(10) -0.0062(11) C8 0.0310(14) 0.0249(13) 0.0358(14) -0.0100(11) -0.0037(11) 0.0006(11) C9 0.0263(13) 0.0289(14) 0.0351(14) -0.0029(11) -0.0040(10) -0.0069(11) C10 0.0237(13) 0.0283(14) 0.0355(14) -0.0019(11) -0.0058(10) -0.0009(10) C11 0.0328(14) 0.0307(14) 0.0327(14) 0.0046(11) -0.0069(11) -0.0008(11) C12 0.0331(14) 0.0423(17) 0.0243(13) -0.0016(11) -0.0012(10) -0.0060(12) C13 0.0268(13) 0.0371(16) 0.0308(14) -0.0112(11) 0.0008(10) 0.0002(11) C14 0.0290(14) 0.0408(17) 0.0371(15) -0.0010(12) 0.0131(11) -0.0080(12) C15 0.071(3) 0.051(2) 0.117(4) -0.013(2) 0.056(3) -0.029(2) C16 0.032(2) 0.125(4) 0.122(4) 0.056(3) 0.029(2) 0.001(2) C17 0.084(3) 0.113(4) 0.042(2) -0.010(2) 0.0265(19) -0.054(3) C18 0.0320(15) 0.0222(14) 0.0581(18) -0.0071(12) 0.0065(13) 0.0009(11) C19 0.0383(18) 0.0363(18) 0.090(3) 0.0091(17) 0.0080(17) 0.0081(14) C20 0.087(3) 0.0339(19) 0.095(3) -0.0255(19) -0.025(2) 0.0046(19) C21 0.066(2) 0.0328(18) 0.085(3) 0.0146(18) 0.025(2) 0.0070(16) C22 0.0192(12) 0.0335(14) 0.0412(15) -0.0035(12) 0.0030(10) -0.0020(11) C23 0.0266(16) 0.092(3) 0.051(2) -0.0067(19) -0.0056(13) -0.0043(17) C24 0.0289(16) 0.0414(19) 0.086(3) 0.0009(17) 0.0209(15) -0.0083(13) C25 0.0263(14) 0.0397(18) 0.0574(19) -0.0093(14) 0.0105(12) -0.0025(12) C26 0.0502(19) 0.0270(16) 0.067(2) -0.0101(14) -0.0049(16) 0.0054(14) C27 0.0209(13) 0.0460(19) 0.062(2) 0.0015(15) -0.0066(13) 0.0037(12) C28 0.0495(19) 0.059(2) 0.0388(17) 0.0093(15) 0.0071(14) -0.0119(16) B1 0.047(2) 0.0381(19) 0.0439(19) -0.0106(15) 0.0124(15) -0.0124(16) F11 0.129(2) 0.091(2) 0.0716(16) 0.0333(14) 0.0014(15) -0.0236(17) F12 0.0578(15) 0.0836(18) 0.121(2) -0.0328(16) -0.0122(13) -0.0045(13) F13 0.1115(19) 0.0530(13) 0.0706(14) -0.0217(11) 0.0493(13) -0.0144(13) F14 0.0630(14) 0.0650(14) 0.0896(16) -0.0440(12) 0.0357(11) -0.0331(11) B2 0.0379(18) 0.046(2) 0.0371(18) 0.0058(15) 0.0054(14) 0.0015(15) F21 0.153(3) 0.120(2) 0.0577(15) -0.0220(15) -0.0149(16) 0.042(2) F22 0.0450(14) 0.0792(19) 0.196(3) 0.0178(19) -0.0137(16) -0.0142(13) F23 0.0921(18) 0.0613(15) 0.0933(17) 0.0162(13) 0.0399(14) -0.0150(13) F24 0.110(2) 0.0444(13) 0.0939(17) 0.0090(12) 0.0297(14) 0.0179(13) C29 0.067(2) 0.065(2) 0.0401(18) 0.0262(17) 0.0055(16) 0.022(2) C30 0.100(4) 0.070(3) 0.053(2) 0.010(2) -0.014(2) 0.005(3) C31 0.070(3) 0.070(3) 0.066(2) 0.010(2) 0.010(2) 0.000(2) O32 0.088(2) 0.099(2) 0.090(2) 0.0403(18) 0.0133(17) 0.052(2) C33 0.041(2) 0.065(3) 0.086(3) -0.039(2) 0.0142(18) -0.0144(18) C34 0.087(4) 0.131(5) 0.075(3) -0.016(3) -0.020(3) -0.015(3) C35 0.050(2) 0.061(3) 0.136(4) -0.024(3) 0.017(2) -0.001(2) O36 0.0491(19) 0.119(3) 0.178(4) -0.022(3) 0.040(2) -0.0303(19) _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 C7 2.249(3) . ? Mo C6 2.253(2) . ? Mo C2 2.260(2) . ? Mo C4 2.272(2) . ? Mo C3 2.302(2) . ? Mo C1 2.316(2) . ? Mo C11 2.340(3) . ? Mo C5 2.340(2) . ? Mo C13 2.344(3) . ? Mo C9 2.345(2) . ? Mo C8 2.349(2) . ? Mo C12 2.376(3) . ? Mo C10 2.382(2) . ? C1 C7 1.415(4) . ? C1 C2 1.419(4) . ? C1 C14 1.551(3) . ? C2 C3 1.425(4) . ? C3 C4 1.421(3) . ? C3 C18 1.550(4) . ? C4 C5 1.420(4) . ? C5 C6 1.411(4) . ? C5 C22 1.552(3) . ? C6 C7 1.414(3) . ? C8 C13 1.414(4) . ? C8 C9 1.414(4) . ? C8 C26 1.501(4) . ? C9 C10 1.403(4) . ? C10 C11 1.419(4) . ? C10 C27 1.500(4) . ? C11 C12 1.412(4) . ? C12 C13 1.407(4) . ? C12 C28 1.508(4) . ? C14 C16 1.510(5) . ? C14 C15 1.511(5) . ? C14 C17 1.526(4) . ? C18 C19 1.518(4) . ? C18 C20 1.532(4) . ? C18 C21 1.537(5) . ? C22 C24 1.522(4) . ? C22 C25 1.526(4) . ? C22 C23 1.541(4) . ? B1 F11 1.355(4) . ? B1 F13 1.364(4) . ? B1 F14 1.369(4) . ? B1 F12 1.374(4) . ? B2 F23 1.358(4) . ? B2 F22 1.359(4) . ? B2 F24 1.365(4) . ? B2 F21 1.370(4) . ? C29 O32 1.211(4) . ? C29 C30 1.482(6) . ? C29 C31 1.482(6) . ? C33 O36 1.197(5) . ? C33 C35 1.475(6) . ? C33 C34 1.485(7) . ? 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 C7 Mo C6 36.61(9) . . ? C7 Mo C2 67.56(10) . . ? C6 Mo C2 88.15(9) . . ? C7 Mo C4 87.90(9) . . ? C6 Mo C4 67.20(9) . . ? C2 Mo C4 67.75(9) . . ? C7 Mo C3 88.59(10) . . ? C6 Mo C3 88.44(9) . . ? C2 Mo C3 36.38(9) . . ? C4 Mo C3 36.18(9) . . ? C7 Mo C1 36.07(9) . . ? C6 Mo C1 68.43(9) . . ? C2 Mo C1 36.11(9) . . ? C4 Mo C1 88.40(9) . . ? C3 Mo C1 68.53(9) . . ? C7 Mo C11 161.12(9) . . ? C6 Mo C11 158.90(10) . . ? C2 Mo C11 109.95(10) . . ? C4 Mo C11 108.82(10) . . ? C3 Mo C11 99.71(10) . . ? C1 Mo C11 132.66(10) . . ? C7 Mo C5 68.01(9) . . ? C6 Mo C5 35.73(9) . . ? C2 Mo C5 88.15(9) . . ? C4 Mo C5 35.83(9) . . ? C3 Mo C5 68.07(9) . . ? C1 Mo C5 88.68(9) . . ? C11 Mo C5 130.83(9) . . ? C7 Mo C13 119.20(10) . . ? C6 Mo C13 99.80(9) . . ? C2 Mo C13 172.04(10) . . ? C4 Mo C13 115.23(9) . . ? C3 Mo C13 142.84(10) . . ? C1 Mo C13 147.98(10) . . ? C11 Mo C13 62.24(10) . . ? C5 Mo C13 98.27(9) . . ? C7 Mo C9 100.80(9) . . ? C6 Mo C9 121.23(9) . . ? C2 Mo C9 113.60(9) . . ? C4 Mo C9 171.08(9) . . ? C3 Mo C9 140.92(9) . . ? C1 Mo C9 97.44(9) . . ? C11 Mo C9 62.28(9) . . ? C5 Mo C9 150.39(9) . . ? C13 Mo C9 62.23(9) . . ? C7 Mo C8 96.97(10) . . ? C6 Mo C8 97.76(9) . . ? C2 Mo C8 144.27(9) . . ? C4 Mo C8 146.47(9) . . ? C3 Mo C8 173.73(9) . . ? C1 Mo C8 114.68(10) . . ? C11 Mo C8 74.12(10) . . ? C5 Mo C8 116.71(9) . . ? C13 Mo C8 35.06(9) . . ? C9 Mo C8 35.07(9) . . ? C7 Mo C12 153.23(10) . . ? C6 Mo C12 124.12(9) . . ? C2 Mo C12 139.03(10) . . ? C4 Mo C12 99.73(9) . . ? C3 Mo C12 112.67(10) . . ? C1 Mo C12 166.95(9) . . ? C11 Mo C12 34.82(10) . . ? C5 Mo C12 103.90(9) . . ? C13 Mo C12 34.67(10) . . ? C9 Mo C12 73.36(9) . . ? C8 Mo C12 62.91(10) . . ? C7 Mo C10 126.17(9) . . ? C6 Mo C10 155.43(9) . . ? C2 Mo C10 99.49(9) . . ? C4 Mo C10 137.27(9) . . ? C3 Mo C10 111.54(9) . . ? C1 Mo C10 104.69(9) . . ? C11 Mo C10 34.95(9) . . ? C5 Mo C10 165.62(9) . . ? C13 Mo C10 73.25(9) . . ? C9 Mo C10 34.52(9) . . ? C8 Mo C10 62.75(9) . . ? C12 Mo C10 62.47(9) . . ? C7 C1 C2 124.5(2) . . ? C7 C1 C14 117.3(2) . . ? C2 C1 C14 118.2(2) . . ? C7 C1 Mo 69.42(14) . . ? C2 C1 Mo 69.83(14) . . ? C14 C1 Mo 139.86(18) . . ? C1 C2 C3 132.2(2) . . ? C1 C2 Mo 74.07(14) . . ? C3 C2 Mo 73.41(14) . . ? C4 C3 C2 125.2(2) . . ? C4 C3 C18 116.5(2) . . ? C2 C3 C18 118.3(2) . . ? C4 C3 Mo 70.77(14) . . ? C2 C3 Mo 70.21(14) . . ? C18 C3 Mo 138.00(19) . . ? C5 C4 C3 132.3(2) . . ? C5 C4 Mo 74.68(14) . . ? C3 C4 Mo 73.05(14) . . ? C6 C5 C4 124.4(2) . . ? C6 C5 C22 116.0(2) . . ? C4 C5 C22 119.6(2) . . ? C6 C5 Mo 68.77(13) . . ? C4 C5 Mo 69.49(13) . . ? C22 C5 Mo 139.21(17) . . ? C5 C6 C7 130.7(2) . . ? C5 C6 Mo 75.51(14) . . ? C7 C6 Mo 71.56(14) . . ? C6 C7 C1 130.6(2) . . ? C6 C7 Mo 71.83(14) . . ? C1 C7 Mo 74.51(15) . . ? C13 C8 C9 118.0(2) . . ? C13 C8 C26 120.7(3) . . ? C9 C8 C26 121.3(3) . . ? C13 C8 Mo 72.29(14) . . ? C9 C8 Mo 72.33(14) . . ? C26 C8 Mo 127.24(19) . . ? C10 C9 C8 121.9(2) . . ? C10 C9 Mo 74.18(14) . . ? C8 C9 Mo 72.60(14) . . ? C9 C10 C11 118.4(2) . . ? C9 C10 C27 121.2(2) . . ? C11 C10 C27 120.4(2) . . ? C9 C10 Mo 71.31(14) . . ? C11 C10 Mo 70.91(14) . . ? C27 C10 Mo 131.01(19) . . ? C12 C11 C10 121.3(3) . . ? C12 C11 Mo 73.97(15) . . ? C10 C11 Mo 74.14(15) . . ? C13 C12 C11 118.4(2) . . ? C13 C12 C28 121.1(3) . . ? C11 C12 C28 120.5(3) . . ? C13 C12 Mo 71.43(15) . . ? C11 C12 Mo 71.21(15) . . ? C28 C12 Mo 130.44(19) . . ? C12 C13 C8 121.9(2) . . ? C12 C13 Mo 73.90(15) . . ? C8 C13 Mo 72.65(14) . . ? C16 C14 C15 107.6(3) . . ? C16 C14 C17 109.2(3) . . ? C15 C14 C17 108.5(3) . . ? C16 C14 C1 113.8(3) . . ? C15 C14 C1 113.5(2) . . ? C17 C14 C1 104.1(2) . . ? C19 C18 C20 109.5(3) . . ? C19 C18 C21 106.4(3) . . ? C20 C18 C21 109.5(3) . . ? C19 C18 C3 113.2(2) . . ? C20 C18 C3 105.0(3) . . ? C21 C18 C3 113.3(2) . . ? C24 C22 C25 108.8(2) . . ? C24 C22 C23 108.4(3) . . ? C25 C22 C23 109.1(3) . . ? C24 C22 C5 112.7(2) . . ? C25 C22 C5 112.9(2) . . ? C23 C22 C5 104.8(2) . . ? F11 B1 F13 110.0(3) . . ? F11 B1 F14 110.8(3) . . ? F13 B1 F14 110.2(3) . . ? F11 B1 F12 106.9(3) . . ? F13 B1 F12 109.0(3) . . ? F14 B1 F12 109.9(3) . . ? F23 B2 F22 109.3(3) . . ? F23 B2 F24 110.3(3) . . ? F22 B2 F24 111.3(3) . . ? F23 B2 F21 106.0(3) . . ? F22 B2 F21 108.3(3) . . ? F24 B2 F21 111.4(3) . . ? O32 C29 C30 121.1(4) . . ? O32 C29 C31 121.3(4) . . ? C30 C29 C31 117.6(3) . . ? O36 C33 C35 120.7(5) . . ? O36 C33 C34 122.1(4) . . ? C35 C33 C34 117.2(4) . . ? 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 C6 Mo C1 C7 22.57(15) . . . . ? C2 Mo C1 C7 141.4(2) . . . . ? C4 Mo C1 C7 88.63(16) . . . . ? C3 Mo C1 C7 119.69(16) . . . . ? C11 Mo C1 C7 -156.97(15) . . . . ? C5 Mo C1 C7 52.79(15) . . . . ? C13 Mo C1 C7 -50.8(2) . . . . ? C9 Mo C1 C7 -98.14(15) . . . . ? C8 Mo C1 C7 -66.18(17) . . . . ? C12 Mo C1 C7 -142.5(4) . . . . ? C10 Mo C1 C7 -132.57(15) . . . . ? C7 Mo C1 C2 -141.4(2) . . . . ? C6 Mo C1 C2 -118.88(16) . . . . ? C4 Mo C1 C2 -52.82(15) . . . . ? C3 Mo C1 C2 -21.76(15) . . . . ? C11 Mo C1 C2 61.58(19) . . . . ? C5 Mo C1 C2 -88.66(15) . . . . ? C13 Mo C1 C2 167.78(16) . . . . ? C9 Mo C1 C2 120.41(15) . . . . ? C8 Mo C1 C2 152.37(14) . . . . ? C12 Mo C1 C2 76.1(5) . . . . ? C10 Mo C1 C2 85.98(16) . . . . ? C7 Mo C1 C14 108.4(3) . . . . ? C6 Mo C1 C14 131.0(3) . . . . ? C2 Mo C1 C14 -110.2(3) . . . . ? C4 Mo C1 C14 -163.0(3) . . . . ? C3 Mo C1 C14 -131.9(3) . . . . ? C11 Mo C1 C14 -48.6(3) . . . . ? C5 Mo C1 C14 161.2(3) . . . . ? C13 Mo C1 C14 57.6(4) . . . . ? C9 Mo C1 C14 10.2(3) . . . . ? C8 Mo C1 C14 42.2(3) . . . . ? C12 Mo C1 C14 -34.1(6) . . . . ? C10 Mo C1 C14 -24.2(3) . . . . ? C7 C1 C2 C3 3.7(5) . . . . ? C14 C1 C2 C3 -174.6(3) . . . . ? Mo C1 C2 C3 48.8(3) . . . . ? C7 C1 C2 Mo -45.0(2) . . . . ? C14 C1 C2 Mo 136.6(2) . . . . ? C7 Mo C2 C1 23.39(14) . . . . ? C6 Mo C2 C1 54.56(15) . . . . ? C4 Mo C2 C1 120.63(17) . . . . ? C3 Mo C2 C1 144.4(2) . . . . ? C11 Mo C2 C1 -136.52(15) . . . . ? C5 Mo C2 C1 90.31(15) . . . . ? C13 Mo C2 C1 -125.8(7) . . . . ? C9 Mo C2 C1 -68.94(17) . . . . ? C8 Mo C2 C1 -46.2(2) . . . . ? C12 Mo C2 C1 -160.47(15) . . . . ? C10 Mo C2 C1 -101.95(15) . . . . ? C7 Mo C2 C3 -121.05(17) . . . . ? C6 Mo C2 C3 -89.87(16) . . . . ? C4 Mo C2 C3 -23.80(15) . . . . ? C1 Mo C2 C3 -144.4(2) . . . . ? C11 Mo C2 C3 79.04(17) . . . . ? C5 Mo C2 C3 -54.13(16) . . . . ? C13 Mo C2 C3 89.8(7) . . . . ? C9 Mo C2 C3 146.62(15) . . . . ? C8 Mo C2 C3 169.39(16) . . . . ? C12 Mo C2 C3 55.1(2) . . . . ? C10 Mo C2 C3 113.62(16) . . . . ? C1 C2 C3 C4 -2.0(5) . . . . ? Mo C2 C3 C4 47.0(2) . . . . ? C1 C2 C3 C18 176.3(3) . . . . ? Mo C2 C3 C18 -134.7(2) . . . . ? C1 C2 C3 Mo -49.0(3) . . . . ? C7 Mo C3 C4 -88.36(16) . . . . ? C6 Mo C3 C4 -51.74(16) . . . . ? C2 Mo C3 C4 -140.7(2) . . . . ? C1 Mo C3 C4 -119.14(17) . . . . ? C11 Mo C3 C4 108.69(16) . . . . ? C5 Mo C3 C4 -21.56(15) . . . . ? C13 Mo C3 C4 52.5(2) . . . . ? C9 Mo C3 C4 166.15(15) . . . . ? C8 Mo C3 C4 119.0(8) . . . . ? C12 Mo C3 C4 74.90(17) . . . . ? C10 Mo C3 C4 142.95(15) . . . . ? C7 Mo C3 C2 52.39(16) . . . . ? C6 Mo C3 C2 89.01(16) . . . . ? C4 Mo C3 C2 140.7(2) . . . . ? C1 Mo C3 C2 21.61(15) . . . . ? C11 Mo C3 C2 -110.57(16) . . . . ? C5 Mo C3 C2 119.18(17) . . . . ? C13 Mo C3 C2 -166.75(16) . . . . ? C9 Mo C3 C2 -53.1(2) . . . . ? C8 Mo C3 C2 -100.2(8) . . . . ? C12 Mo C3 C2 -144.36(16) . . . . ? C10 Mo C3 C2 -76.30(17) . . . . ? C7 Mo C3 C18 163.0(3) . . . . ? C6 Mo C3 C18 -160.4(3) . . . . ? C2 Mo C3 C18 110.6(3) . . . . ? C4 Mo C3 C18 -108.6(3) . . . . ? C1 Mo C3 C18 132.2(3) . . . . ? C11 Mo C3 C18 0.1(3) . . . . ? C5 Mo C3 C18 -130.2(3) . . . . ? C13 Mo C3 C18 -56.1(3) . . . . ? C9 Mo C3 C18 57.5(3) . . . . ? C8 Mo C3 C18 10.4(10) . . . . ? C12 Mo C3 C18 -33.7(3) . . . . ? C10 Mo C3 C18 34.3(3) . . . . ? C2 C3 C4 C5 2.6(4) . . . . ? C18 C3 C4 C5 -175.7(3) . . . . ? Mo C3 C4 C5 49.4(3) . . . . ? C2 C3 C4 Mo -46.8(2) . . . . ? C18 C3 C4 Mo 134.9(2) . . . . ? C7 Mo C4 C5 -53.89(15) . . . . ? C6 Mo C4 C5 -22.75(14) . . . . ? C2 Mo C4 C5 -120.46(17) . . . . ? C3 Mo C4 C5 -144.4(2) . . . . ? C1 Mo C4 C5 -89.97(15) . . . . ? C11 Mo C4 C5 135.06(15) . . . . ? C13 Mo C4 C5 67.61(16) . . . . ? C9 Mo C4 C5 139.0(6) . . . . ? C8 Mo C4 C5 45.6(2) . . . . ? C12 Mo C4 C5 100.30(15) . . . . ? C10 Mo C4 C5 159.94(15) . . . . ? C7 Mo C4 C3 90.49(16) . . . . ? C6 Mo C4 C3 121.63(17) . . . . ? C2 Mo C4 C3 23.92(15) . . . . ? C1 Mo C4 C3 54.41(16) . . . . ? C11 Mo C4 C3 -80.56(17) . . . . ? C5 Mo C4 C3 144.4(2) . . . . ? C13 Mo C4 C3 -148.02(15) . . . . ? C9 Mo C4 C3 -76.7(6) . . . . ? C8 Mo C4 C3 -170.04(17) . . . . ? C12 Mo C4 C3 -115.32(16) . . . . ? C10 Mo C4 C3 -55.7(2) . . . . ? C3 C4 C5 C6 -5.3(4) . . . . ? Mo C4 C5 C6 43.6(2) . . . . ? C3 C4 C5 C22 175.3(3) . . . . ? Mo C4 C5 C22 -135.8(2) . . . . ? C3 C4 C5 Mo -48.9(3) . . . . ? C7 Mo C5 C6 -22.91(15) . . . . ? C2 Mo C5 C6 -89.41(16) . . . . ? C4 Mo C5 C6 -142.4(2) . . . . ? C3 Mo C5 C6 -120.62(17) . . . . ? C1 Mo C5 C6 -53.29(15) . . . . ? C11 Mo C5 C6 155.55(15) . . . . ? C13 Mo C5 C6 95.32(16) . . . . ? C9 Mo C5 C6 49.5(2) . . . . ? C8 Mo C5 C6 63.84(17) . . . . ? C12 Mo C5 C6 130.21(15) . . . . ? C10 Mo C5 C6 148.0(3) . . . . ? C7 Mo C5 C4 119.46(16) . . . . ? C6 Mo C5 C4 142.4(2) . . . . ? C2 Mo C5 C4 52.96(15) . . . . ? C3 Mo C5 C4 21.76(14) . . . . ? C1 Mo C5 C4 89.08(15) . . . . ? C11 Mo C5 C4 -62.07(18) . . . . ? C13 Mo C5 C4 -122.31(15) . . . . ? C9 Mo C5 C4 -168.11(18) . . . . ? C8 Mo C5 C4 -153.79(14) . . . . ? C12 Mo C5 C4 -87.41(16) . . . . ? C10 Mo C5 C4 -69.6(4) . . . . ? C7 Mo C5 C22 -128.6(3) . . . . ? C6 Mo C5 C22 -105.7(3) . . . . ? C2 Mo C5 C22 164.9(3) . . . . ? C4 Mo C5 C22 112.0(3) . . . . ? C3 Mo C5 C22 133.7(3) . . . . ? C1 Mo C5 C22 -159.0(3) . . . . ? C11 Mo C5 C22 49.9(3) . . . . ? C13 Mo C5 C22 -10.4(3) . . . . ? C9 Mo C5 C22 -56.2(4) . . . . ? C8 Mo C5 C22 -41.8(3) . . . . ? C12 Mo C5 C22 24.5(3) . . . . ? C10 Mo C5 C22 42.4(5) . . . . ? C4 C5 C6 C7 5.4(4) . . . . ? C22 C5 C6 C7 -175.2(2) . . . . ? Mo C5 C6 C7 49.2(2) . . . . ? C4 C5 C6 Mo -43.8(2) . . . . ? C22 C5 C6 Mo 135.6(2) . . . . ? C7 Mo C6 C5 142.7(2) . . . . ? C2 Mo C6 C5 89.39(15) . . . . ? C4 Mo C6 C5 22.81(14) . . . . ? C3 Mo C6 C5 53.00(15) . . . . ? C1 Mo C6 C5 120.48(16) . . . . ? C11 Mo C6 C5 -60.5(3) . . . . ? C13 Mo C6 C5 -90.55(15) . . . . ? C9 Mo C6 C5 -153.93(14) . . . . ? C8 Mo C6 C5 -125.99(15) . . . . ? C12 Mo C6 C5 -63.56(18) . . . . ? C10 Mo C6 C5 -161.57(19) . . . . ? C2 Mo C6 C7 -53.35(16) . . . . ? C4 Mo C6 C7 -119.94(17) . . . . ? C3 Mo C6 C7 -89.75(16) . . . . ? C1 Mo C6 C7 -22.27(15) . . . . ? C11 Mo C6 C7 156.8(2) . . . . ? C5 Mo C6 C7 -142.7(2) . . . . ? C13 Mo C6 C7 126.70(16) . . . . ? C9 Mo C6 C7 63.33(18) . . . . ? C8 Mo C6 C7 91.27(16) . . . . ? C12 Mo C6 C7 153.69(15) . . . . ? C10 Mo C6 C7 55.7(3) . . . . ? C5 C6 C7 C1 -1.2(5) . . . . ? Mo C6 C7 C1 49.4(3) . . . . ? C5 C6 C7 Mo -50.6(3) . . . . ? C2 C1 C7 C6 -3.3(4) . . . . ? C14 C1 C7 C6 175.1(2) . . . . ? Mo C1 C7 C6 -48.5(3) . . . . ? C2 C1 C7 Mo 45.2(2) . . . . ? C14 C1 C7 Mo -136.5(2) . . . . ? C2 Mo C7 C6 119.82(17) . . . . ? C4 Mo C7 C6 53.08(16) . . . . ? C3 Mo C7 C6 89.27(16) . . . . ? C1 Mo C7 C6 143.2(2) . . . . ? C11 Mo C7 C6 -154.0(3) . . . . ? C5 Mo C7 C6 22.41(15) . . . . ? C13 Mo C7 C6 -64.83(18) . . . . ? C9 Mo C7 C6 -128.94(16) . . . . ? C8 Mo C7 C6 -93.63(16) . . . . ? C12 Mo C7 C6 -54.6(3) . . . . ? C10 Mo C7 C6 -154.82(15) . . . . ? C6 Mo C7 C1 -143.2(2) . . . . ? C2 Mo C7 C1 -23.41(14) . . . . ? C4 Mo C7 C1 -90.16(15) . . . . ? C3 Mo C7 C1 -53.97(15) . . . . ? C11 Mo C7 C1 62.8(4) . . . . ? C5 Mo C7 C1 -120.83(17) . . . . ? C13 Mo C7 C1 151.93(14) . . . . ? C9 Mo C7 C1 87.83(16) . . . . ? C8 Mo C7 C1 123.13(15) . . . . ? C12 Mo C7 C1 162.21(19) . . . . ? C10 Mo C7 C1 61.94(18) . . . . ? C7 Mo C8 C13 132.95(16) . . . . ? C6 Mo C8 C13 96.03(16) . . . . ? C2 Mo C8 C13 -166.29(17) . . . . ? C4 Mo C8 C13 36.2(2) . . . . ? C3 Mo C8 C13 -74.7(9) . . . . ? C1 Mo C8 C13 165.81(15) . . . . ? C11 Mo C8 C13 -64.06(16) . . . . ? C5 Mo C8 C13 64.10(17) . . . . ? C9 Mo C8 C13 -128.2(2) . . . . ? C12 Mo C8 C13 -28.46(15) . . . . ? C10 Mo C8 C13 -99.76(17) . . . . ? C7 Mo C8 C9 -98.87(16) . . . . ? C6 Mo C8 C9 -135.79(16) . . . . ? C2 Mo C8 C9 -38.1(2) . . . . ? C4 Mo C8 C9 164.37(17) . . . . ? C3 Mo C8 C9 53.5(9) . . . . ? C1 Mo C8 C9 -66.01(18) . . . . ? C11 Mo C8 C9 64.13(16) . . . . ? C5 Mo C8 C9 -167.72(15) . . . . ? C13 Mo C8 C9 128.2(2) . . . . ? C12 Mo C8 C9 99.72(17) . . . . ? C10 Mo C8 C9 28.42(15) . . . . ? C7 Mo C8 C26 17.4(3) . . . . ? C6 Mo C8 C26 -19.5(3) . . . . ? C2 Mo C8 C26 78.2(3) . . . . ? C4 Mo C8 C26 -79.4(3) . . . . ? C3 Mo C8 C26 169.8(7) . . . . ? C1 Mo C8 C26 50.3(3) . . . . ? C11 Mo C8 C26 -179.6(3) . . . . ? C5 Mo C8 C26 -51.5(3) . . . . ? C13 Mo C8 C26 -115.6(3) . . . . ? C9 Mo C8 C26 116.3(3) . . . . ? C12 Mo C8 C26 -144.0(3) . . . . ? C10 Mo C8 C26 144.7(3) . . . . ? C13 C8 C9 C10 0.1(4) . . . . ? C26 C8 C9 C10 178.8(3) . . . . ? Mo C8 C9 C10 -57.8(2) . . . . ? C13 C8 C9 Mo 58.0(2) . . . . ? C26 C8 C9 Mo -123.3(3) . . . . ? C7 Mo C9 C10 -141.55(16) . . . . ? C6 Mo C9 C10 -174.40(15) . . . . ? C2 Mo C9 C10 -71.47(18) . . . . ? C4 Mo C9 C10 25.4(7) . . . . ? C3 Mo C9 C10 -40.3(2) . . . . ? C1 Mo C9 C10 -105.15(17) . . . . ? C11 Mo C9 C10 29.55(16) . . . . ? C5 Mo C9 C10 154.31(18) . . . . ? C13 Mo C9 C10 101.01(18) . . . . ? C8 Mo C9 C10 131.7(2) . . . . ? C12 Mo C9 C10 65.37(17) . . . . ? C7 Mo C9 C8 86.76(17) . . . . ? C6 Mo C9 C8 53.91(19) . . . . ? C2 Mo C9 C8 156.84(16) . . . . ? C4 Mo C9 C8 -106.3(6) . . . . ? C3 Mo C9 C8 -171.99(16) . . . . ? C1 Mo C9 C8 123.15(16) . . . . ? C11 Mo C9 C8 -102.15(18) . . . . ? C5 Mo C9 C8 22.6(3) . . . . ? C13 Mo C9 C8 -30.69(16) . . . . ? C12 Mo C9 C8 -66.32(16) . . . . ? C10 Mo C9 C8 -131.7(2) . . . . ? C8 C9 C10 C11 2.2(4) . . . . ? Mo C9 C10 C11 -54.9(2) . . . . ? C8 C9 C10 C27 -175.7(3) . . . . ? Mo C9 C10 C27 127.2(3) . . . . ? C8 C9 C10 Mo 57.1(2) . . . . ? C7 Mo C10 C9 49.2(2) . . . . ? C6 Mo C10 C9 11.6(3) . . . . ? C2 Mo C10 C9 118.25(16) . . . . ? C4 Mo C10 C9 -174.38(15) . . . . ? C3 Mo C10 C9 154.00(16) . . . . ? C1 Mo C10 C9 81.66(17) . . . . ? C11 Mo C10 C9 -130.4(2) . . . . ? C5 Mo C10 C9 -120.4(3) . . . . ? C13 Mo C10 C9 -65.10(17) . . . . ? C8 Mo C10 C9 -28.85(16) . . . . ? C12 Mo C10 C9 -100.84(18) . . . . ? C7 Mo C10 C11 179.54(16) . . . . ? C6 Mo C10 C11 141.9(2) . . . . ? C2 Mo C10 C11 -111.39(17) . . . . ? C4 Mo C10 C11 -44.0(2) . . . . ? C3 Mo C10 C11 -75.64(18) . . . . ? C1 Mo C10 C11 -147.98(16) . . . . ? C5 Mo C10 C11 9.9(4) . . . . ? C13 Mo C10 C11 65.26(17) . . . . ? C9 Mo C10 C11 130.4(2) . . . . ? C8 Mo C10 C11 101.50(18) . . . . ? C12 Mo C10 C11 29.52(16) . . . . ? C7 Mo C10 C27 -66.3(3) . . . . ? C6 Mo C10 C27 -103.9(3) . . . . ? C2 Mo C10 C27 2.7(3) . . . . ? C4 Mo C10 C27 70.1(3) . . . . ? C3 Mo C10 C27 38.5(3) . . . . ? C1 Mo C10 C27 -33.9(3) . . . . ? C11 Mo C10 C27 114.1(3) . . . . ? C5 Mo C10 C27 124.1(4) . . . . ? C13 Mo C10 C27 179.4(3) . . . . ? C9 Mo C10 C27 -115.5(3) . . . . ? C8 Mo C10 C27 -144.4(3) . . . . ? C12 Mo C10 C27 143.6(3) . . . . ? C9 C10 C11 C12 -4.3(4) . . . . ? C27 C10 C11 C12 173.6(3) . . . . ? Mo C10 C11 C12 -59.4(2) . . . . ? C9 C10 C11 Mo 55.1(2) . . . . ? C27 C10 C11 Mo -127.0(2) . . . . ? C7 Mo C11 C12 128.9(3) . . . . ? C6 Mo C11 C12 -4.5(4) . . . . ? C2 Mo C11 C12 -152.23(16) . . . . ? C4 Mo C11 C12 -79.79(17) . . . . ? C3 Mo C11 C12 -116.01(17) . . . . ? C1 Mo C11 C12 174.31(15) . . . . ? C5 Mo C11 C12 -46.7(2) . . . . ? C13 Mo C11 C12 29.44(16) . . . . ? C9 Mo C11 C12 100.89(18) . . . . ? C8 Mo C11 C12 65.16(17) . . . . ? C10 Mo C11 C12 130.1(2) . . . . ? C7 Mo C11 C10 -1.2(4) . . . . ? C6 Mo C11 C10 -134.6(3) . . . . ? C2 Mo C11 C10 77.69(17) . . . . ? C4 Mo C11 C10 150.12(15) . . . . ? C3 Mo C11 C10 113.90(16) . . . . ? C1 Mo C11 C10 44.2(2) . . . . ? C5 Mo C11 C10 -176.75(14) . . . . ? C13 Mo C11 C10 -100.64(18) . . . . ? C9 Mo C11 C10 -29.19(15) . . . . ? C8 Mo C11 C10 -64.93(16) . . . . ? C12 Mo C11 C10 -130.1(2) . . . . ? C10 C11 C12 C13 4.0(4) . . . . ? Mo C11 C12 C13 -55.5(2) . . . . ? C10 C11 C12 C28 -174.0(3) . . . . ? Mo C11 C12 C28 126.5(2) . . . . ? C10 C11 C12 Mo 59.5(2) . . . . ? C7 Mo C12 C13 -15.9(3) . . . . ? C6 Mo C12 C13 -51.82(19) . . . . ? C2 Mo C12 C13 172.05(15) . . . . ? C4 Mo C12 C13 -120.81(16) . . . . ? C3 Mo C12 C13 -156.14(15) . . . . ? C1 Mo C12 C13 111.3(4) . . . . ? C11 Mo C12 C13 130.1(2) . . . . ? C5 Mo C12 C13 -84.41(16) . . . . ? C9 Mo C12 C13 65.00(16) . . . . ? C8 Mo C12 C13 28.76(15) . . . . ? C10 Mo C12 C13 100.51(17) . . . . ? C7 Mo C12 C11 -146.0(2) . . . . ? C6 Mo C12 C11 178.05(15) . . . . ? C2 Mo C12 C11 41.9(2) . . . . ? C4 Mo C12 C11 109.06(17) . . . . ? C3 Mo C12 C11 73.73(17) . . . . ? C1 Mo C12 C11 -18.8(5) . . . . ? C5 Mo C12 C11 145.46(16) . . . . ? C13 Mo C12 C11 -130.1(2) . . . . ? C9 Mo C12 C11 -65.13(16) . . . . ? C8 Mo C12 C11 -101.37(18) . . . . ? C10 Mo C12 C11 -29.62(15) . . . . ? C7 Mo C12 C28 99.5(3) . . . . ? C6 Mo C12 C28 63.6(3) . . . . ? C2 Mo C12 C28 -72.6(3) . . . . ? C4 Mo C12 C28 -5.4(3) . . . . ? C3 Mo C12 C28 -40.7(3) . . . . ? C1 Mo C12 C28 -133.3(4) . . . . ? C11 Mo C12 C28 -114.5(3) . . . . ? C5 Mo C12 C28 31.0(3) . . . . ? C13 Mo C12 C28 115.4(3) . . . . ? C9 Mo C12 C28 -179.6(3) . . . . ? C8 Mo C12 C28 144.2(3) . . . . ? C10 Mo C12 C28 -144.1(3) . . . . ? C11 C12 C13 C8 -1.6(4) . . . . ? C28 C12 C13 C8 176.4(2) . . . . ? Mo C12 C13 C8 -57.0(2) . . . . ? C11 C12 C13 Mo 55.4(2) . . . . ? C28 C12 C13 Mo -126.6(3) . . . . ? C9 C8 C13 C12 -0.4(4) . . . . ? C26 C8 C13 C12 -179.1(2) . . . . ? Mo C8 C13 C12 57.5(2) . . . . ? C9 C8 C13 Mo -58.0(2) . . . . ? C26 C8 C13 Mo 123.3(2) . . . . ? C7 Mo C13 C12 171.88(15) . . . . ? C6 Mo C13 C12 138.67(16) . . . . ? C2 Mo C13 C12 -41.0(7) . . . . ? C4 Mo C13 C12 69.35(17) . . . . ? C3 Mo C13 C12 38.2(2) . . . . ? C1 Mo C13 C12 -156.62(17) . . . . ? C11 Mo C13 C12 -29.56(15) . . . . ? C5 Mo C13 C12 102.51(16) . . . . ? C9 Mo C13 C12 -101.09(17) . . . . ? C8 Mo C13 C12 -131.8(2) . . . . ? C10 Mo C13 C12 -65.58(16) . . . . ? C7 Mo C13 C8 -56.34(18) . . . . ? C6 Mo C13 C8 -89.55(16) . . . . ? C2 Mo C13 C8 90.8(7) . . . . ? C4 Mo C13 C8 -158.87(15) . . . . ? C3 Mo C13 C8 169.95(15) . . . . ? C1 Mo C13 C8 -24.8(3) . . . . ? C11 Mo C13 C8 102.21(17) . . . . ? C5 Mo C13 C8 -125.71(16) . . . . ? C9 Mo C13 C8 30.69(15) . . . . ? C12 Mo C13 C8 131.8(2) . . . . ? C10 Mo C13 C8 66.20(16) . . . . ? C7 C1 C14 C16 151.0(3) . . . . ? C2 C1 C14 C16 -30.6(4) . . . . ? Mo C1 C14 C16 61.0(4) . . . . ? C7 C1 C14 C15 27.4(4) . . . . ? C2 C1 C14 C15 -154.1(3) . . . . ? Mo C1 C14 C15 -62.5(4) . . . . ? C7 C1 C14 C17 -90.3(3) . . . . ? C2 C1 C14 C17 88.1(3) . . . . ? Mo C1 C14 C17 179.7(3) . . . . ? C4 C3 C18 C19 -159.9(3) . . . . ? C2 C3 C18 C19 21.6(4) . . . . ? Mo C3 C18 C19 -69.6(4) . . . . ? C4 C3 C18 C20 80.8(3) . . . . ? C2 C3 C18 C20 -97.7(3) . . . . ? Mo C3 C18 C20 171.1(3) . . . . ? C4 C3 C18 C21 -38.6(4) . . . . ? C2 C3 C18 C21 143.0(3) . . . . ? Mo C3 C18 C21 51.7(4) . . . . ? C6 C5 C22 C24 -176.6(2) . . . . ? C4 C5 C22 C24 2.9(3) . . . . ? Mo C5 C22 C24 -89.5(3) . . . . ? C6 C5 C22 C25 -52.9(3) . . . . ? C4 C5 C22 C25 126.6(3) . . . . ? Mo C5 C22 C25 34.2(4) . . . . ? C6 C5 C22 C23 65.7(3) . . . . ? C4 C5 C22 C23 -114.8(3) . . . . ? Mo C5 C22 C23 152.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.969 _refine_diff_density_min -0.615 _refine_diff_density_rms 0.072 #========================================================================== data_tam1605 _database_code_depnum_ccdc_archive 'CCDC 224065' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H64 Cl2 Mo2 O6' _chemical_formula_weight 963.74 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.313(1) _cell_length_b 17.431(1) _cell_length_c 12.472(1) _cell_angle_alpha 90.00 _cell_angle_beta 92.09(1) _cell_angle_gamma 90.00 _cell_volume 2240.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 0.724 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9311 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11856 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.0960 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7267 _reflns_number_gt 5763 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinwoski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0665P)^2^+4.2908P] 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 'refined as riding atoms' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(6) _refine_ls_number_reflns 7267 _refine_ls_number_parameters 514 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.1480 _refine_ls_wR_factor_gt 0.1346 _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 Mo1A Mo 0.38392(6) 0.80876(4) 0.99000(6) 0.0338(2) Uani 1 1 d . . . Mo1B Mo 0.38260(6) 0.62709(4) 1.51118(6) 0.0341(2) Uani 1 1 d . . . C1A C 0.2437(7) 0.7277(5) 1.1102(7) 0.0288(19) Uani 1 1 d . . . C2A C 0.1973(7) 0.8002(5) 1.0919(6) 0.0329(18) Uani 1 1 d . . . H2A H 0.1122 0.8024 1.0603 0.040 Uiso 1 1 calc R . . C3A C 0.2563(8) 0.8736(6) 1.1127(7) 0.035(2) Uani 1 1 d . . . C4A C 0.3866(8) 0.8863(5) 1.1439(7) 0.033(2) Uani 1 1 d . . . H4A H 0.4081 0.9379 1.1613 0.039 Uiso 1 1 calc R . . C5A C 0.4939(8) 0.8320(5) 1.1537(6) 0.031(2) Uani 1 1 d . . . C6A C 0.4760(8) 0.7544(5) 1.1477(7) 0.0310(19) Uani 1 1 d . . . H6A H 0.5427 0.7253 1.1164 0.037 Uiso 1 1 calc R . . C7A C 0.3588(7) 0.7098(5) 1.1864(6) 0.0259(18) Uani 1 1 d . . . H7A H 0.3791 0.6542 1.1765 0.031 Uiso 1 1 calc R . . C8A C 0.1615(8) 0.6598(5) 1.0628(7) 0.035(2) Uani 1 1 d . . . C9A C 0.2385(9) 0.5846(6) 1.0667(9) 0.045(2) Uani 1 1 d . . . H9A1 H 0.1880 0.5442 1.0298 0.067 Uiso 1 1 calc R . . H9A2 H 0.2558 0.5697 1.1417 0.067 Uiso 1 1 calc R . . H9A3 H 0.3209 0.5917 1.0313 0.067 Uiso 1 1 calc R . . C10A C 0.0405(8) 0.6503(6) 1.1291(8) 0.045(2) Uani 1 1 d . . . H10A H -0.0115 0.6972 1.1246 0.068 Uiso 1 1 calc R . . H10B H 0.0668 0.6404 1.2042 0.068 Uiso 1 1 calc R . . H10C H -0.0110 0.6070 1.1010 0.068 Uiso 1 1 calc R . . C11A C 0.1183(10) 0.6732(7) 0.9464(8) 0.048(3) Uani 1 1 d . . . H11A H 0.0623 0.6308 0.9217 0.072 Uiso 1 1 calc R . . H11B H 0.1946 0.6758 0.9019 0.072 Uiso 1 1 calc R . . H11C H 0.0701 0.7216 0.9405 0.072 Uiso 1 1 calc R . . C12A C 0.1702(8) 0.9481(6) 1.0973(8) 0.040(2) Uani 1 1 d . . . C13A C 0.2476(11) 1.0166(6) 1.0596(11) 0.069(3) Uani 1 1 d . . . H13A H 0.1884 1.0590 1.0416 0.103 Uiso 1 1 calc R . . H13B H 0.2952 1.0022 0.9961 0.103 Uiso 1 1 calc R . . H13C H 0.3092 1.0327 1.1169 0.103 Uiso 1 1 calc R . . C14A C 0.1148(12) 0.9707(7) 1.2044(10) 0.075(4) Uani 1 1 d . . . H14A H 0.1860 0.9803 1.2569 0.112 Uiso 1 1 calc R . . H14B H 0.0602 0.9290 1.2302 0.112 Uiso 1 1 calc R . . H14C H 0.0625 1.0173 1.1952 0.112 Uiso 1 1 calc R . . C15A C 0.0564(11) 0.9342(8) 1.0156(12) 0.079(4) Uani 1 1 d . . . H15A H 0.0040 0.9810 1.0085 0.118 Uiso 1 1 calc R . . H15B H 0.0024 0.8921 1.0407 0.118 Uiso 1 1 calc R . . H15C H 0.0907 0.9209 0.9458 0.118 Uiso 1 1 calc R . . C16A C 0.6299(8) 0.8669(6) 1.1788(8) 0.039(2) Uani 1 1 d . . . C17A C 0.6387(10) 0.8783(7) 1.2985(8) 0.057(3) Uani 1 1 d . . . H17A H 0.6268 0.8289 1.3344 0.085 Uiso 1 1 calc R . . H17B H 0.5708 0.9140 1.3197 0.085 Uiso 1 1 calc R . . H17C H 0.7240 0.8994 1.3194 0.085 Uiso 1 1 calc R . . C18A C 0.7365(8) 0.8134(8) 1.1457(10) 0.069(3) Uani 1 1 d . . . H18A H 0.8205 0.8331 1.1726 0.104 Uiso 1 1 calc R . . H18B H 0.7361 0.8100 1.0673 0.104 Uiso 1 1 calc R . . H18C H 0.7219 0.7623 1.1759 0.104 Uiso 1 1 calc R . . C19A C 0.6516(10) 0.9456(7) 1.1259(9) 0.062(3) Uani 1 1 d . . . H19A H 0.5806 0.9803 1.1433 0.092 Uiso 1 1 calc R . . H19B H 0.6538 0.9393 1.0479 0.092 Uiso 1 1 calc R . . H19C H 0.7342 0.9673 1.1529 0.092 Uiso 1 1 calc R . . C20A C 0.2700(9) 0.8316(6) 0.8598(9) 0.049(3) Uani 1 1 d . . . O20A O 0.2144(7) 0.8447(5) 0.7832(6) 0.075(2) Uani 1 1 d . . . C21A C 0.4463(9) 0.7144(6) 0.9163(8) 0.049(2) Uani 1 1 d . . . O21A O 0.4862(8) 0.6612(5) 0.8784(7) 0.073(2) Uani 1 1 d . . . C22A C 0.5083(9) 0.8668(7) 0.9058(8) 0.048(3) Uani 1 1 d . . . O22A O 0.5727(8) 0.9016(5) 0.8509(6) 0.066(2) Uani 1 1 d . . . C1B C 0.2401(7) 0.7042(5) 1.3782(7) 0.030(2) Uani 1 1 d . . . C2B C 0.1979(7) 0.6291(5) 1.3936(6) 0.0313(16) Uani 1 1 d . . . H2B H 0.1118 0.6250 1.4178 0.038 Uiso 1 1 calc R . . C3B C 0.2621(8) 0.5571(5) 1.3792(7) 0.035(2) Uani 1 1 d . . . C4B C 0.3921(8) 0.5485(6) 1.3589(7) 0.033(2) Uani 1 1 d . . . H4B H 0.4175 0.4973 1.3440 0.039 Uiso 1 1 calc R . . C5B C 0.4952(7) 0.6035(5) 1.3566(7) 0.028(2) Uani 1 1 d . . . C6B C 0.4729(7) 0.6819(5) 1.3603(7) 0.032(2) Uani 1 1 d . . . H6B H 0.5367 0.7123 1.3972 0.039 Uiso 1 1 calc R . . C7B C 0.3566(7) 0.7236(5) 1.3110(6) 0.0257(18) Uani 1 1 d . . . H7B H 0.3737 0.7796 1.3221 0.031 Uiso 1 1 calc R . . C8B C 0.1532(9) 0.7703(6) 1.4191(7) 0.035(2) Uani 1 1 d . . . C9B C 0.2264(9) 0.8471(6) 1.4256(9) 0.048(3) Uani 1 1 d . . . H9B1 H 0.1697 0.8866 1.4543 0.072 Uiso 1 1 calc R . . H9B2 H 0.2523 0.8620 1.3537 0.072 Uiso 1 1 calc R . . H9B3 H 0.3039 0.8415 1.4728 0.072 Uiso 1 1 calc R . . C10B C 0.0368(8) 0.7799(5) 1.3403(8) 0.042(2) Uani 1 1 d . . . H10D H -0.0153 0.7329 1.3392 0.064 Uiso 1 1 calc R . . H10E H 0.0677 0.7900 1.2683 0.064 Uiso 1 1 calc R . . H10F H -0.0166 0.8230 1.3630 0.064 Uiso 1 1 calc R . . C11B C 0.0994(11) 0.7538(7) 1.5285(9) 0.057(3) Uani 1 1 d . . . H11D H 0.0353 0.7931 1.5455 0.086 Uiso 1 1 calc R . . H11E H 0.1703 0.7545 1.5830 0.086 Uiso 1 1 calc R . . H11F H 0.0579 0.7032 1.5275 0.086 Uiso 1 1 calc R . . C12B C 0.1754(8) 0.4826(6) 1.3903(7) 0.040(2) Uani 1 1 d . . . C13B C 0.2552(10) 0.4109(6) 1.4066(10) 0.058(3) Uani 1 1 d . . . H13D H 0.1988 0.3686 1.4277 0.087 Uiso 1 1 calc R . . H13E H 0.3220 0.4197 1.4631 0.087 Uiso 1 1 calc R . . H13F H 0.2966 0.3976 1.3396 0.087 Uiso 1 1 calc R . . C14B C 0.0904(14) 0.4759(8) 1.2903(11) 0.098(5) Uani 1 1 d . . . H14D H 0.1444 0.4657 1.2288 0.147 Uiso 1 1 calc R . . H14E H 0.0427 0.5239 1.2785 0.147 Uiso 1 1 calc R . . H14F H 0.0288 0.4336 1.2984 0.147 Uiso 1 1 calc R . . C15B C 0.0911(13) 0.4863(8) 1.4879(11) 0.076(4) Uani 1 1 d . . . H15D H 0.0358 0.4407 1.4897 0.114 Uiso 1 1 calc R . . H15E H 0.0367 0.5324 1.4835 0.114 Uiso 1 1 calc R . . H15F H 0.1467 0.4884 1.5533 0.114 Uiso 1 1 calc R . . C16B C 0.6358(8) 0.5714(6) 1.3463(7) 0.037(2) Uani 1 1 d . . . C17B C 0.6598(10) 0.4928(7) 1.3945(10) 0.060(3) Uani 1 1 d . . . H17D H 0.7515 0.4791 1.3885 0.091 Uiso 1 1 calc R . . H17E H 0.6056 0.4549 1.3560 0.091 Uiso 1 1 calc R . . H17F H 0.6380 0.4934 1.4703 0.091 Uiso 1 1 calc R . . C18B C 0.7381(8) 0.6252(8) 1.3963(9) 0.064(3) Uani 1 1 d . . . H18D H 0.7173 0.6360 1.4708 0.096 Uiso 1 1 calc R . . H18E H 0.7390 0.6733 1.3556 0.096 Uiso 1 1 calc R . . H18F H 0.8237 0.6009 1.3945 0.096 Uiso 1 1 calc R . . C19B C 0.6561(10) 0.5641(6) 1.2256(8) 0.057(3) Uani 1 1 d . . . H19D H 0.7363 0.5357 1.2139 0.086 Uiso 1 1 calc R . . H19E H 0.6623 0.6154 1.1940 0.086 Uiso 1 1 calc R . . H19F H 0.5825 0.5366 1.1917 0.086 Uiso 1 1 calc R . . C20B C 0.2687(10) 0.6060(6) 1.6346(9) 0.054(3) Uani 1 1 d . . . O20B O 0.2097(8) 0.5924(5) 1.7088(6) 0.077(2) Uani 1 1 d . . . C21B C 0.4415(8) 0.7211(7) 1.5869(7) 0.046(2) Uani 1 1 d . . . O21B O 0.4788(8) 0.7765(5) 1.6282(6) 0.069(2) Uani 1 1 d . . . C22B C 0.5103(10) 0.5753(7) 1.6035(9) 0.054(3) Uani 1 1 d . . . O22B O 0.5802(7) 0.5450(5) 1.6659(6) 0.065(2) Uani 1 1 d . . . C23 C 0.7578(14) 0.7195(14) 0.7700(16) 0.162(11) Uani 1 1 d . . . H23A H 0.7006 0.7530 0.7250 0.195 Uiso 1 1 calc R . . H23B H 0.7030 0.6785 0.7994 0.195 Uiso 1 1 calc R . . Cl1 Cl 0.8636(7) 0.6795(5) 0.6926(5) 0.178(3) Uani 1 1 d . . . Cl2 Cl 0.8158(8) 0.7689(7) 0.8671(7) 0.319(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1A 0.0311(4) 0.0326(5) 0.0375(4) 0.0039(4) -0.0020(3) 0.0003(4) Mo1B 0.0332(4) 0.0308(5) 0.0381(4) 0.0052(4) -0.0014(3) -0.0007(4) C1A 0.025(4) 0.016(5) 0.044(5) -0.006(4) -0.001(3) -0.001(3) C2A 0.031(4) 0.029(5) 0.038(4) -0.003(4) -0.006(3) 0.000(4) C3A 0.030(5) 0.035(6) 0.039(5) -0.001(4) -0.002(4) 0.008(4) C4A 0.034(5) 0.023(5) 0.040(5) 0.007(4) -0.003(4) 0.002(4) C5A 0.036(5) 0.030(6) 0.027(5) 0.003(4) -0.003(3) -0.002(4) C6A 0.030(4) 0.026(5) 0.037(5) 0.002(4) -0.001(3) 0.004(4) C7A 0.023(4) 0.012(4) 0.042(5) 0.004(3) -0.005(3) 0.002(3) C8A 0.029(5) 0.035(6) 0.040(5) -0.009(4) -0.002(4) -0.009(4) C9A 0.036(5) 0.028(6) 0.070(7) -0.015(5) -0.003(4) 0.000(4) C10A 0.038(5) 0.040(7) 0.057(6) -0.005(4) -0.007(4) -0.008(4) C11A 0.046(6) 0.056(7) 0.041(6) -0.007(5) -0.011(4) -0.003(5) C12A 0.043(5) 0.027(5) 0.048(6) 0.005(4) -0.010(4) 0.004(4) C13A 0.070(7) 0.031(7) 0.105(10) 0.022(6) -0.018(6) 0.004(5) C14A 0.105(9) 0.045(8) 0.077(8) 0.018(6) 0.033(7) 0.045(7) C15A 0.060(8) 0.049(8) 0.125(11) 0.014(7) -0.040(7) 0.018(7) C16A 0.027(5) 0.037(6) 0.053(6) 0.003(4) -0.004(4) -0.010(4) C17A 0.057(6) 0.054(7) 0.058(7) -0.001(5) -0.015(5) -0.036(5) C18A 0.031(5) 0.059(8) 0.118(9) -0.001(8) 0.002(5) -0.014(6) C19A 0.047(6) 0.063(8) 0.073(7) 0.027(6) -0.021(5) -0.022(6) C20A 0.042(5) 0.051(8) 0.054(7) 0.013(5) 0.001(5) -0.003(5) O20A 0.069(5) 0.099(7) 0.056(5) 0.019(4) -0.026(4) 0.003(4) C21A 0.041(6) 0.041(7) 0.065(7) -0.003(5) 0.011(5) -0.002(5) O21A 0.075(5) 0.051(6) 0.093(6) -0.015(4) 0.021(4) 0.003(4) C22A 0.040(5) 0.055(7) 0.048(6) 0.007(5) 0.004(4) 0.002(5) O22A 0.069(5) 0.073(6) 0.057(5) 0.021(4) 0.014(4) -0.018(5) C1B 0.023(4) 0.027(5) 0.041(5) -0.002(4) -0.005(3) 0.002(3) C2B 0.030(4) 0.025(5) 0.039(4) -0.003(4) 0.004(3) 0.003(4) C3B 0.037(5) 0.024(5) 0.042(5) 0.004(4) -0.008(4) -0.002(4) C4B 0.035(5) 0.033(6) 0.029(5) -0.005(4) -0.003(4) -0.001(4) C5B 0.026(4) 0.019(5) 0.039(5) 0.004(3) -0.002(3) 0.002(3) C6B 0.023(4) 0.027(5) 0.046(5) 0.001(4) -0.005(3) -0.001(4) C7B 0.019(4) 0.017(4) 0.040(5) 0.001(3) -0.009(3) -0.003(3) C8B 0.034(5) 0.030(5) 0.041(5) -0.014(4) 0.004(4) -0.001(4) C9B 0.044(5) 0.027(6) 0.074(7) -0.021(5) -0.004(5) 0.001(4) C10B 0.035(5) 0.029(6) 0.063(6) 0.001(4) -0.006(4) 0.011(4) C11B 0.066(7) 0.050(8) 0.057(7) -0.010(6) 0.014(5) 0.015(6) C12B 0.039(5) 0.033(6) 0.048(6) 0.010(4) -0.002(4) -0.010(4) C13B 0.058(6) 0.024(6) 0.094(9) 0.012(5) 0.017(6) -0.002(5) C14B 0.125(11) 0.054(9) 0.110(11) 0.038(8) -0.071(9) -0.058(8) C15B 0.076(8) 0.031(7) 0.125(12) 0.019(7) 0.042(8) 0.002(6) C16B 0.030(5) 0.033(6) 0.048(6) 0.012(4) -0.003(4) 0.009(4) C17B 0.050(6) 0.043(7) 0.089(9) 0.013(6) 0.007(5) 0.023(5) C18B 0.018(4) 0.057(7) 0.117(9) -0.005(8) -0.007(4) 0.001(5) C19B 0.051(6) 0.045(7) 0.078(8) 0.022(5) 0.013(5) 0.025(5) C20B 0.052(6) 0.046(8) 0.062(7) 0.013(5) -0.002(5) -0.002(5) O20B 0.077(5) 0.103(7) 0.052(5) 0.021(4) 0.024(4) 0.001(4) C21B 0.038(5) 0.057(7) 0.042(6) -0.006(5) -0.007(4) -0.001(5) O21B 0.082(5) 0.045(5) 0.077(5) -0.022(4) -0.025(4) -0.002(4) C22B 0.046(6) 0.055(8) 0.060(7) 0.008(6) -0.009(5) -0.011(5) O22B 0.051(4) 0.073(6) 0.071(5) 0.033(4) -0.018(4) 0.004(4) C23 0.069(9) 0.25(3) 0.167(18) 0.164(19) 0.018(10) 0.035(13) Cl1 0.200(6) 0.229(7) 0.109(4) -0.024(4) 0.054(4) -0.067(5) Cl2 0.244(8) 0.472(17) 0.232(8) -0.201(10) -0.137(7) 0.255(11) _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 Mo1A C22A 1.966(10) . ? Mo1A C21A 2.002(11) . ? Mo1A C20A 2.009(10) . ? Mo1A C5A 2.334(8) . ? Mo1A C3A 2.345(9) . ? Mo1A C4A 2.347(10) . ? Mo1A C6A 2.352(8) . ? Mo1A C2A 2.349(8) . ? Mo1A C1A 2.549(9) . ? Mo1B C22B 1.940(11) . ? Mo1B C21B 1.976(11) . ? Mo1B C20B 2.004(11) . ? Mo1B C5B 2.324(8) . ? Mo1B C6B 2.335(8) . ? Mo1B C4B 2.347(9) . ? Mo1B C3B 2.365(9) . ? Mo1B C2B 2.362(7) . ? Mo1B C1B 2.557(8) . ? C1A C2A 1.369(12) . ? C1A C7A 1.525(11) . ? C1A C8A 1.559(11) . ? C2A C3A 1.436(13) . ? C3A C4A 1.403(12) . ? C3A C12A 1.581(13) . ? C4A C5A 1.458(12) . ? C5A C6A 1.367(12) . ? C5A C16A 1.551(12) . ? C6A C7A 1.530(11) . ? C7A C7B 1.573(11) . ? C8A C11A 1.521(13) . ? C8A C10A 1.531(12) . ? C8A C9A 1.533(13) . ? C12A C13A 1.520(14) . ? C12A C14A 1.524(14) . ? C12A C15A 1.544(14) . ? C16A C17A 1.506(14) . ? C16A C18A 1.510(15) . ? C16A C19A 1.542(14) . ? C20A O20A 1.120(11) . ? C21A O21A 1.126(12) . ? C22A O22A 1.146(11) . ? C1B C2B 1.395(13) . ? C1B C7B 1.528(11) . ? C1B C8B 1.556(12) . ? C2B C3B 1.434(13) . ? C3B C4B 1.381(12) . ? C3B C12B 1.586(13) . ? C4B C5B 1.433(12) . ? C5B C6B 1.388(12) . ? C5B C16B 1.564(11) . ? C6B C7B 1.514(11) . ? C8B C11B 1.519(15) . ? C8B C10B 1.533(12) . ? C8B C9B 1.537(13) . ? C12B C13B 1.506(14) . ? C12B C14B 1.503(14) . ? C12B C15B 1.522(14) . ? C16B C17B 1.513(14) . ? C16B C18B 1.528(14) . ? C16B C19B 1.533(13) . ? C20B O20B 1.151(12) . ? C21B O21B 1.153(12) . ? C22B O22B 1.168(12) . ? C23 Cl2 1.59(3) . ? C23 Cl1 1.64(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 C22A Mo1A C21A 87.2(5) . . ? C22A Mo1A C20A 80.8(4) . . ? C21A Mo1A C20A 88.9(4) . . ? C22A Mo1A C5A 94.1(4) . . ? C21A Mo1A C5A 112.9(4) . . ? C20A Mo1A C5A 157.5(4) . . ? C22A Mo1A C3A 119.5(4) . . ? C21A Mo1A C3A 153.3(4) . . ? C20A Mo1A C3A 96.1(4) . . ? C5A Mo1A C3A 67.2(3) . . ? C22A Mo1A C4A 98.7(4) . . ? C21A Mo1A C4A 148.7(4) . . ? C20A Mo1A C4A 122.4(4) . . ? C5A Mo1A C4A 36.3(3) . . ? C3A Mo1A C4A 34.8(3) . . ? C22A Mo1A C6A 113.7(4) . . ? C21A Mo1A C6A 85.7(4) . . ? C20A Mo1A C6A 164.2(4) . . ? C5A Mo1A C6A 33.9(3) . . ? C3A Mo1A C6A 82.4(3) . . ? C4A Mo1A C6A 63.6(3) . . ? C22A Mo1A C2A 152.2(4) . . ? C21A Mo1A C2A 118.7(4) . . ? C20A Mo1A C2A 89.1(3) . . ? C5A Mo1A C2A 85.4(3) . . ? C3A Mo1A C2A 35.6(3) . . ? C4A Mo1A C2A 65.1(3) . . ? C6A Mo1A C2A 80.5(3) . . ? C22A Mo1A C1A 173.9(3) . . ? C21A Mo1A C1A 90.7(3) . . ? C20A Mo1A C1A 105.0(3) . . ? C5A Mo1A C1A 81.3(3) . . ? C3A Mo1A C1A 62.6(3) . . ? C4A Mo1A C1A 80.1(3) . . ? C6A Mo1A C1A 60.3(3) . . ? C2A Mo1A C1A 32.1(3) . . ? C22B Mo1B C21B 84.9(5) . . ? C22B Mo1B C20B 82.1(4) . . ? C21B Mo1B C20B 87.9(4) . . ? C22B Mo1B C5B 93.5(4) . . ? C21B Mo1B C5B 112.9(3) . . ? C20B Mo1B C5B 158.4(4) . . ? C22B Mo1B C6B 112.7(4) . . ? C21B Mo1B C6B 85.5(4) . . ? C20B Mo1B C6B 163.0(4) . . ? C5B Mo1B C6B 34.7(3) . . ? C22B Mo1B C4B 99.3(4) . . ? C21B Mo1B C4B 148.2(4) . . ? C20B Mo1B C4B 123.9(4) . . ? C5B Mo1B C4B 35.7(3) . . ? C6B Mo1B C4B 63.7(3) . . ? C22B Mo1B C3B 120.1(4) . . ? C21B Mo1B C3B 154.8(4) . . ? C20B Mo1B C3B 97.6(4) . . ? C5B Mo1B C3B 66.2(3) . . ? C6B Mo1B C3B 82.2(3) . . ? C4B Mo1B C3B 34.1(3) . . ? C22B Mo1B C2B 152.9(4) . . ? C21B Mo1B C2B 120.7(4) . . ? C20B Mo1B C2B 89.9(3) . . ? C5B Mo1B C2B 84.5(3) . . ? C6B Mo1B C2B 80.2(3) . . ? C4B Mo1B C2B 64.1(3) . . ? C3B Mo1B C2B 35.3(3) . . ? C22B Mo1B C1B 172.3(4) . . ? C21B Mo1B C1B 91.9(3) . . ? C20B Mo1B C1B 104.8(4) . . ? C5B Mo1B C1B 81.2(3) . . ? C6B Mo1B C1B 59.9(3) . . ? C4B Mo1B C1B 79.7(3) . . ? C3B Mo1B C1B 62.9(3) . . ? C2B Mo1B C1B 32.6(3) . . ? C2A C1A C7A 123.5(7) . . ? C2A C1A C8A 117.1(7) . . ? C7A C1A C8A 118.8(7) . . ? C2A C1A Mo1A 65.9(5) . . ? C7A C1A Mo1A 92.0(5) . . ? C8A C1A Mo1A 120.6(5) . . ? C1A C2A C3A 130.5(7) . . ? C1A C2A Mo1A 82.0(5) . . ? C3A C2A Mo1A 72.0(5) . . ? C4A C3A C2A 125.8(8) . . ? C4A C3A C12A 115.6(8) . . ? C2A C3A C12A 118.5(7) . . ? C4A C3A Mo1A 72.7(5) . . ? C2A C3A Mo1A 72.3(5) . . ? C12A C3A Mo1A 130.0(6) . . ? C3A C4A C5A 129.6(9) . . ? C3A C4A Mo1A 72.5(5) . . ? C5A C4A Mo1A 71.4(5) . . ? C6A C5A C4A 122.5(8) . . ? C6A C5A C16A 121.3(8) . . ? C4A C5A C16A 116.1(7) . . ? C6A C5A Mo1A 73.7(5) . . ? C4A C5A Mo1A 72.3(5) . . ? C16A C5A Mo1A 130.7(6) . . ? C5A C6A C7A 126.3(8) . . ? C5A C6A Mo1A 72.3(5) . . ? C7A C6A Mo1A 99.8(5) . . ? C1A C7A C6A 107.7(7) . . ? C1A C7A C7B 123.0(6) . . ? C6A C7A C7B 105.9(6) . . ? C11A C8A C10A 108.4(7) . . ? C11A C8A C9A 107.2(8) . . ? C10A C8A C9A 108.7(8) . . ? C11A C8A C1A 112.5(8) . . ? C10A C8A C1A 108.7(7) . . ? C9A C8A C1A 111.3(7) . . ? C13A C12A C14A 106.7(10) . . ? C13A C12A C15A 108.3(9) . . ? C14A C12A C15A 108.6(9) . . ? C13A C12A C3A 112.5(8) . . ? C14A C12A C3A 109.4(8) . . ? C15A C12A C3A 111.2(8) . . ? C17A C16A C18A 109.5(9) . . ? C17A C16A C19A 107.6(9) . . ? C18A C16A C19A 108.3(9) . . ? C17A C16A C5A 105.8(7) . . ? C18A C16A C5A 111.4(8) . . ? C19A C16A C5A 114.0(7) . . ? O20A C20A Mo1A 175.0(9) . . ? O21A C21A Mo1A 176.7(9) . . ? O22A C22A Mo1A 174.5(9) . . ? C2B C1B C7B 122.6(7) . . ? C2B C1B C8B 117.6(7) . . ? C7B C1B C8B 119.3(8) . . ? C2B C1B Mo1B 66.0(4) . . ? C7B C1B Mo1B 91.6(4) . . ? C8B C1B Mo1B 120.1(6) . . ? C1B C2B C3B 131.0(7) . . ? C1B C2B Mo1B 81.4(5) . . ? C3B C2B Mo1B 72.5(4) . . ? C4B C3B C2B 125.0(9) . . ? C4B C3B C12B 118.8(8) . . ? C2B C3B C12B 116.2(8) . . ? C4B C3B Mo1B 72.2(5) . . ? C2B C3B Mo1B 72.2(5) . . ? C12B C3B Mo1B 130.2(6) . . ? C3B C4B C5B 131.1(9) . . ? C3B C4B Mo1B 73.7(5) . . ? C5B C4B Mo1B 71.3(5) . . ? C6B C5B C4B 122.3(8) . . ? C6B C5B C16B 120.7(7) . . ? C4B C5B C16B 117.0(7) . . ? C6B C5B Mo1B 73.1(5) . . ? C4B C5B Mo1B 73.0(5) . . ? C16B C5B Mo1B 128.6(6) . . ? C5B C6B C7B 126.1(8) . . ? C5B C6B Mo1B 72.2(5) . . ? C7B C6B Mo1B 101.0(5) . . ? C6B C7B C1B 107.3(7) . . ? C6B C7B C7A 106.7(6) . . ? C1B C7B C7A 123.3(6) . . ? C11B C8B C10B 107.0(8) . . ? C11B C8B C9B 108.2(8) . . ? C10B C8B C9B 108.1(8) . . ? C11B C8B C1B 112.8(8) . . ? C10B C8B C1B 108.5(7) . . ? C9B C8B C1B 112.0(7) . . ? C13B C12B C14B 110.3(10) . . ? C13B C12B C15B 104.6(9) . . ? C14B C12B C15B 109.5(10) . . ? C13B C12B C3B 112.6(7) . . ? C14B C12B C3B 107.7(8) . . ? C15B C12B C3B 112.0(9) . . ? C17B C16B C18B 107.1(8) . . ? C17B C16B C19B 106.8(8) . . ? C18B C16B C19B 109.6(8) . . ? C17B C16B C5B 115.5(8) . . ? C18B C16B C5B 112.0(8) . . ? C19B C16B C5B 105.6(7) . . ? O20B C20B Mo1B 176.0(9) . . ? O21B C21B Mo1B 177.5(9) . . ? O22B C22B Mo1B 174.4(10) . . ? Cl2 C23 Cl1 116.1(10) . . ? 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 C22A Mo1A C1A C2A 138(3) . . . . ? C21A Mo1A C1A C2A -151.8(5) . . . . ? C20A Mo1A C1A C2A -62.8(6) . . . . ? C5A Mo1A C1A C2A 95.1(5) . . . . ? C3A Mo1A C1A C2A 26.4(4) . . . . ? C4A Mo1A C1A C2A 58.3(5) . . . . ? C6A Mo1A C1A C2A 123.5(6) . . . . ? C22A Mo1A C1A C7A 12(4) . . . . ? C21A Mo1A C1A C7A 82.0(5) . . . . ? C20A Mo1A C1A C7A 171.1(5) . . . . ? C5A Mo1A C1A C7A -31.1(5) . . . . ? C3A Mo1A C1A C7A -99.8(5) . . . . ? C4A Mo1A C1A C7A -67.8(5) . . . . ? C6A Mo1A C1A C7A -2.6(5) . . . . ? C2A Mo1A C1A C7A -126.2(7) . . . . ? C22A Mo1A C1A C8A -114(3) . . . . ? C21A Mo1A C1A C8A -43.5(7) . . . . ? C20A Mo1A C1A C8A 45.6(7) . . . . ? C5A Mo1A C1A C8A -156.6(7) . . . . ? C3A Mo1A C1A C8A 134.7(7) . . . . ? C4A Mo1A C1A C8A 166.7(7) . . . . ? C6A Mo1A C1A C8A -128.1(7) . . . . ? C2A Mo1A C1A C8A 108.3(8) . . . . ? C7A C1A C2A C3A 17.5(13) . . . . ? C8A C1A C2A C3A -171.4(8) . . . . ? Mo1A C1A C2A C3A -58.0(8) . . . . ? C7A C1A C2A Mo1A 75.5(8) . . . . ? C8A C1A C2A Mo1A -113.4(7) . . . . ? C22A Mo1A C2A C1A -171.2(7) . . . . ? C21A Mo1A C2A C1A 32.6(6) . . . . ? C20A Mo1A C2A C1A 120.8(6) . . . . ? C5A Mo1A C2A C1A -81.1(5) . . . . ? C3A Mo1A C2A C1A -137.4(7) . . . . ? C4A Mo1A C2A C1A -112.5(5) . . . . ? C6A Mo1A C2A C1A -47.2(5) . . . . ? C22A Mo1A C2A C3A -33.8(9) . . . . ? C21A Mo1A C2A C3A 170.0(5) . . . . ? C20A Mo1A C2A C3A -101.9(5) . . . . ? C5A Mo1A C2A C3A 56.3(5) . . . . ? C4A Mo1A C2A C3A 24.9(5) . . . . ? C6A Mo1A C2A C3A 90.1(5) . . . . ? C1A Mo1A C2A C3A 137.4(7) . . . . ? C1A C2A C3A C4A 9.9(14) . . . . ? Mo1A C2A C3A C4A -52.0(8) . . . . ? C1A C2A C3A C12A -171.5(9) . . . . ? Mo1A C2A C3A C12A 126.5(8) . . . . ? C1A C2A C3A Mo1A 61.9(8) . . . . ? C22A Mo1A C3A C4A -59.4(6) . . . . ? C21A Mo1A C3A C4A 118.1(8) . . . . ? C20A Mo1A C3A C4A -142.3(6) . . . . ? C5A Mo1A C3A C4A 22.1(5) . . . . ? C6A Mo1A C3A C4A 53.6(5) . . . . ? C2A Mo1A C3A C4A 138.0(8) . . . . ? C1A Mo1A C3A C4A 114.0(6) . . . . ? C22A Mo1A C3A C2A 162.6(5) . . . . ? C21A Mo1A C3A C2A -19.9(10) . . . . ? C20A Mo1A C3A C2A 79.8(5) . . . . ? C5A Mo1A C3A C2A -115.9(5) . . . . ? C4A Mo1A C3A C2A -138.0(8) . . . . ? C6A Mo1A C3A C2A -84.3(5) . . . . ? C1A Mo1A C3A C2A -23.9(4) . . . . ? C22A Mo1A C3A C12A 49.8(9) . . . . ? C21A Mo1A C3A C12A -132.7(9) . . . . ? C20A Mo1A C3A C12A -33.0(8) . . . . ? C5A Mo1A C3A C12A 131.3(8) . . . . ? C4A Mo1A C3A C12A 109.2(10) . . . . ? C6A Mo1A C3A C12A 162.9(8) . . . . ? C2A Mo1A C3A C12A -112.8(9) . . . . ? C1A Mo1A C3A C12A -136.7(9) . . . . ? C2A C3A C4A C5A 5.9(15) . . . . ? C12A C3A C4A C5A -172.7(8) . . . . ? Mo1A C3A C4A C5A -46.0(9) . . . . ? C2A C3A C4A Mo1A 51.9(8) . . . . ? C12A C3A C4A Mo1A -126.7(7) . . . . ? C22A Mo1A C4A C3A 130.7(6) . . . . ? C21A Mo1A C4A C3A -130.3(7) . . . . ? C20A Mo1A C4A C3A 46.1(7) . . . . ? C5A Mo1A C4A C3A -144.2(8) . . . . ? C6A Mo1A C4A C3A -117.0(6) . . . . ? C2A Mo1A C4A C3A -25.5(5) . . . . ? C1A Mo1A C4A C3A -55.4(5) . . . . ? C22A Mo1A C4A C5A -85.1(5) . . . . ? C21A Mo1A C4A C5A 13.9(9) . . . . ? C20A Mo1A C4A C5A -169.7(5) . . . . ? C3A Mo1A C4A C5A 144.2(8) . . . . ? C6A Mo1A C4A C5A 27.1(5) . . . . ? C2A Mo1A C4A C5A 118.7(5) . . . . ? C1A Mo1A C4A C5A 88.8(5) . . . . ? C3A C4A C5A C6A -10.2(15) . . . . ? Mo1A C4A C5A C6A -56.5(8) . . . . ? C3A C4A C5A C16A 173.6(8) . . . . ? Mo1A C4A C5A C16A 127.3(7) . . . . ? C3A C4A C5A Mo1A 46.4(9) . . . . ? C22A Mo1A C5A C6A -128.0(6) . . . . ? C21A Mo1A C5A C6A -39.3(6) . . . . ? C20A Mo1A C5A C6A 156.1(8) . . . . ? C3A Mo1A C5A C6A 111.7(6) . . . . ? C4A Mo1A C5A C6A 132.9(8) . . . . ? C2A Mo1A C5A C6A 79.9(5) . . . . ? C1A Mo1A C5A C6A 47.8(5) . . . . ? C22A Mo1A C5A C4A 99.1(5) . . . . ? C21A Mo1A C5A C4A -172.2(5) . . . . ? C20A Mo1A C5A C4A 23.2(11) . . . . ? C3A Mo1A C5A C4A -21.2(5) . . . . ? C6A Mo1A C5A C4A -132.9(8) . . . . ? C2A Mo1A C5A C4A -53.0(5) . . . . ? C1A Mo1A C5A C4A -85.1(5) . . . . ? C22A Mo1A C5A C16A -10.5(9) . . . . ? C21A Mo1A C5A C16A 78.2(9) . . . . ? C20A Mo1A C5A C16A -86.3(11) . . . . ? C3A Mo1A C5A C16A -130.8(9) . . . . ? C4A Mo1A C5A C16A -109.6(10) . . . . ? C6A Mo1A C5A C16A 117.5(10) . . . . ? C2A Mo1A C5A C16A -162.5(8) . . . . ? C1A Mo1A C5A C16A 165.4(8) . . . . ? C4A C5A C6A C7A -33.4(13) . . . . ? C16A C5A C6A C7A 142.6(8) . . . . ? Mo1A C5A C6A C7A -89.3(8) . . . . ? C4A C5A C6A Mo1A 55.9(8) . . . . ? C16A C5A C6A Mo1A -128.1(8) . . . . ? C22A Mo1A C6A C5A 59.2(7) . . . . ? C21A Mo1A C6A C5A 144.2(6) . . . . ? C20A Mo1A C6A C5A -145.4(12) . . . . ? C3A Mo1A C6A C5A -59.8(5) . . . . ? C4A Mo1A C6A C5A -28.9(5) . . . . ? C2A Mo1A C6A C5A -95.8(5) . . . . ? C1A Mo1A C6A C5A -122.5(6) . . . . ? C22A Mo1A C6A C7A -175.7(6) . . . . ? C21A Mo1A C6A C7A -90.6(6) . . . . ? C20A Mo1A C6A C7A -20.2(16) . . . . ? C5A Mo1A C6A C7A 125.2(8) . . . . ? C3A Mo1A C6A C7A 65.4(5) . . . . ? C4A Mo1A C6A C7A 96.2(5) . . . . ? C2A Mo1A C6A C7A 29.4(5) . . . . ? C1A Mo1A C6A C7A 2.7(5) . . . . ? C2A C1A C7A C6A -58.5(10) . . . . ? C8A C1A C7A C6A 130.6(8) . . . . ? Mo1A C1A C7A C6A 3.7(6) . . . . ? C2A C1A C7A C7B 65.0(11) . . . . ? C8A C1A C7A C7B -105.9(9) . . . . ? Mo1A C1A C7A C7B 127.1(6) . . . . ? C5A C6A C7A C1A 71.1(10) . . . . ? Mo1A C6A C7A C1A -4.1(7) . . . . ? C5A C6A C7A C7B -62.2(10) . . . . ? Mo1A C6A C7A C7B -137.4(5) . . . . ? C2A C1A C8A C11A 46.7(10) . . . . ? C7A C1A C8A C11A -141.8(8) . . . . ? Mo1A C1A C8A C11A -30.0(9) . . . . ? C2A C1A C8A C10A -73.4(10) . . . . ? C7A C1A C8A C10A 98.1(9) . . . . ? Mo1A C1A C8A C10A -150.0(6) . . . . ? C2A C1A C8A C9A 167.0(8) . . . . ? C7A C1A C8A C9A -21.5(11) . . . . ? Mo1A C1A C8A C9A 90.3(8) . . . . ? C4A C3A C12A C13A 31.2(12) . . . . ? C2A C3A C12A C13A -147.5(9) . . . . ? Mo1A C3A C12A C13A -57.2(11) . . . . ? C4A C3A C12A C14A -87.2(10) . . . . ? C2A C3A C12A C14A 94.1(10) . . . . ? Mo1A C3A C12A C14A -175.5(8) . . . . ? C4A C3A C12A C15A 152.9(9) . . . . ? C2A C3A C12A C15A -25.8(12) . . . . ? Mo1A C3A C12A C15A 64.5(11) . . . . ? C6A C5A C16A C17A -93.2(11) . . . . ? C4A C5A C16A C17A 83.0(10) . . . . ? Mo1A C5A C16A C17A 171.6(7) . . . . ? C6A C5A C16A C18A 25.7(12) . . . . ? C4A C5A C16A C18A -158.0(8) . . . . ? Mo1A C5A C16A C18A -69.4(11) . . . . ? C6A C5A C16A C19A 148.7(10) . . . . ? C4A C5A C16A C19A -35.1(12) . . . . ? Mo1A C5A C16A C19A 53.5(12) . . . . ? C22A Mo1A C20A O20A 26(12) . . . . ? C21A Mo1A C20A O20A -61(12) . . . . ? C5A Mo1A C20A O20A 105(12) . . . . ? C3A Mo1A C20A O20A 145(12) . . . . ? C4A Mo1A C20A O20A 121(12) . . . . ? C6A Mo1A C20A O20A -131(11) . . . . ? C2A Mo1A C20A O20A 180(100) . . . . ? C1A Mo1A C20A O20A -152(12) . . . . ? C22A Mo1A C21A O21A 83(17) . . . . ? C20A Mo1A C21A O21A 164(17) . . . . ? C5A Mo1A C21A O21A -10(17) . . . . ? C3A Mo1A C21A O21A -94(16) . . . . ? C4A Mo1A C21A O21A -19(17) . . . . ? C6A Mo1A C21A O21A -31(17) . . . . ? C2A Mo1A C21A O21A -107(17) . . . . ? C1A Mo1A C21A O21A -91(17) . . . . ? C21A Mo1A C22A O22A 94(11) . . . . ? C20A Mo1A C22A O22A 5(11) . . . . ? C5A Mo1A C22A O22A -153(11) . . . . ? C3A Mo1A C22A O22A -87(11) . . . . ? C4A Mo1A C22A O22A -116(11) . . . . ? C6A Mo1A C22A O22A 179(100) . . . . ? C2A Mo1A C22A O22A -65(11) . . . . ? C1A Mo1A C22A O22A 165(8) . . . . ? C22B Mo1B C1B C2B 141(3) . . . . ? C21B Mo1B C1B C2B -153.7(5) . . . . ? C20B Mo1B C1B C2B -65.3(6) . . . . ? C5B Mo1B C1B C2B 93.4(5) . . . . ? C6B Mo1B C1B C2B 122.7(6) . . . . ? C4B Mo1B C1B C2B 57.2(5) . . . . ? C3B Mo1B C1B C2B 25.7(4) . . . . ? C22B Mo1B C1B C7B 15(3) . . . . ? C21B Mo1B C1B C7B 81.0(5) . . . . ? C20B Mo1B C1B C7B 169.3(5) . . . . ? C5B Mo1B C1B C7B -31.9(5) . . . . ? C6B Mo1B C1B C7B -2.7(5) . . . . ? C4B Mo1B C1B C7B -68.1(5) . . . . ? C3B Mo1B C1B C7B -99.6(6) . . . . ? C2B Mo1B C1B C7B -125.3(7) . . . . ? C22B Mo1B C1B C8B -110(3) . . . . ? C21B Mo1B C1B C8B -44.5(7) . . . . ? C20B Mo1B C1B C8B 43.8(7) . . . . ? C5B Mo1B C1B C8B -157.4(7) . . . . ? C6B Mo1B C1B C8B -128.2(7) . . . . ? C4B Mo1B C1B C8B 166.4(7) . . . . ? C3B Mo1B C1B C8B 134.9(7) . . . . ? C2B Mo1B C1B C8B 109.1(8) . . . . ? C7B C1B C2B C3B 17.9(13) . . . . ? C8B C1B C2B C3B -170.4(8) . . . . ? Mo1B C1B C2B C3B -57.7(8) . . . . ? C7B C1B C2B Mo1B 75.5(7) . . . . ? C8B C1B C2B Mo1B -112.7(7) . . . . ? C22B Mo1B C2B C1B -169.3(8) . . . . ? C21B Mo1B C2B C1B 31.1(6) . . . . ? C20B Mo1B C2B C1B 118.5(6) . . . . ? C5B Mo1B C2B C1B -82.4(5) . . . . ? C6B Mo1B C2B C1B -47.7(5) . . . . ? C4B Mo1B C2B C1B -113.1(5) . . . . ? C3B Mo1B C2B C1B -138.0(7) . . . . ? C22B Mo1B C2B C3B -31.2(10) . . . . ? C21B Mo1B C2B C3B 169.1(5) . . . . ? C20B Mo1B C2B C3B -103.5(6) . . . . ? C5B Mo1B C2B C3B 55.6(5) . . . . ? C6B Mo1B C2B C3B 90.4(5) . . . . ? C4B Mo1B C2B C3B 24.9(5) . . . . ? C1B Mo1B C2B C3B 138.0(7) . . . . ? C1B C2B C3B C4B 9.3(14) . . . . ? Mo1B C2B C3B C4B -51.9(8) . . . . ? C1B C2B C3B C12B -172.2(8) . . . . ? Mo1B C2B C3B C12B 126.7(7) . . . . ? C1B C2B C3B Mo1B 61.2(8) . . . . ? C22B Mo1B C3B C4B -58.4(7) . . . . ? C21B Mo1B C3B C4B 114.9(9) . . . . ? C20B Mo1B C3B C4B -143.7(6) . . . . ? C5B Mo1B C3B C4B 21.3(5) . . . . ? C6B Mo1B C3B C4B 53.4(6) . . . . ? C2B Mo1B C3B C4B 137.4(8) . . . . ? C1B Mo1B C3B C4B 113.5(6) . . . . ? C22B Mo1B C3B C2B 164.2(5) . . . . ? C21B Mo1B C3B C2B -22.5(10) . . . . ? C20B Mo1B C3B C2B 78.9(5) . . . . ? C5B Mo1B C3B C2B -116.1(5) . . . . ? C6B Mo1B C3B C2B -84.0(5) . . . . ? C4B Mo1B C3B C2B -137.4(8) . . . . ? C1B Mo1B C3B C2B -23.9(4) . . . . ? C22B Mo1B C3B C12B 54.6(9) . . . . ? C21B Mo1B C3B C12B -132.1(9) . . . . ? C20B Mo1B C3B C12B -30.7(8) . . . . ? C5B Mo1B C3B C12B 134.3(9) . . . . ? C6B Mo1B C3B C12B 166.4(8) . . . . ? C4B Mo1B C3B C12B 113.0(10) . . . . ? C2B Mo1B C3B C12B -109.6(10) . . . . ? C1B Mo1B C3B C12B -133.5(9) . . . . ? C2B C3B C4B C5B 6.3(15) . . . . ? C12B C3B C4B C5B -172.3(8) . . . . ? Mo1B C3B C4B C5B -45.7(9) . . . . ? C2B C3B C4B Mo1B 51.9(8) . . . . ? C12B C3B C4B Mo1B -126.6(7) . . . . ? C22B Mo1B C4B C3B 131.7(6) . . . . ? C21B Mo1B C4B C3B -132.9(7) . . . . ? C20B Mo1B C4B C3B 45.0(7) . . . . ? C5B Mo1B C4B C3B -145.3(8) . . . . ? C6B Mo1B C4B C3B -117.5(6) . . . . ? C2B Mo1B C4B C3B -25.8(5) . . . . ? C1B Mo1B C4B C3B -56.1(5) . . . . ? C22B Mo1B C4B C5B -83.0(6) . . . . ? C21B Mo1B C4B C5B 12.4(9) . . . . ? C20B Mo1B C4B C5B -169.7(5) . . . . ? C6B Mo1B C4B C5B 27.8(5) . . . . ? C3B Mo1B C4B C5B 145.3(8) . . . . ? C2B Mo1B C4B C5B 119.5(6) . . . . ? C1B Mo1B C4B C5B 89.2(5) . . . . ? C3B C4B C5B C6B -10.0(15) . . . . ? Mo1B C4B C5B C6B -56.4(8) . . . . ? C3B C4B C5B C16B 171.7(8) . . . . ? Mo1B C4B C5B C16B 125.2(7) . . . . ? C3B C4B C5B Mo1B 46.4(9) . . . . ? C22B Mo1B C5B C6B -126.3(6) . . . . ? C21B Mo1B C5B C6B -40.4(6) . . . . ? C20B Mo1B C5B C6B 156.3(9) . . . . ? C4B Mo1B C5B C6B 132.6(7) . . . . ? C3B Mo1B C5B C6B 112.2(5) . . . . ? C2B Mo1B C5B C6B 80.8(5) . . . . ? C1B Mo1B C5B C6B 48.0(5) . . . . ? C22B Mo1B C5B C4B 101.1(6) . . . . ? C21B Mo1B C5B C4B -173.0(5) . . . . ? C20B Mo1B C5B C4B 23.7(11) . . . . ? C6B Mo1B C5B C4B -132.6(7) . . . . ? C3B Mo1B C5B C4B -20.4(5) . . . . ? C2B Mo1B C5B C4B -51.8(5) . . . . ? C1B Mo1B C5B C4B -84.6(5) . . . . ? C22B Mo1B C5B C16B -10.2(8) . . . . ? C21B Mo1B C5B C16B 75.8(8) . . . . ? C20B Mo1B C5B C16B -87.6(11) . . . . ? C6B Mo1B C5B C16B 116.1(9) . . . . ? C4B Mo1B C5B C16B -111.3(9) . . . . ? C3B Mo1B C5B C16B -131.7(8) . . . . ? C2B Mo1B C5B C16B -163.1(8) . . . . ? C1B Mo1B C5B C16B 164.1(8) . . . . ? C4B C5B C6B C7B -34.4(14) . . . . ? C16B C5B C6B C7B 143.9(8) . . . . ? Mo1B C5B C6B C7B -90.8(8) . . . . ? C4B C5B C6B Mo1B 56.4(8) . . . . ? C16B C5B C6B Mo1B -125.3(8) . . . . ? C22B Mo1B C6B C5B 60.7(6) . . . . ? C21B Mo1B C6B C5B 143.3(5) . . . . ? C20B Mo1B C6B C5B -149.4(12) . . . . ? C4B Mo1B C6B C5B -28.6(5) . . . . ? C3B Mo1B C6B C5B -58.8(5) . . . . ? C2B Mo1B C6B C5B -94.5(5) . . . . ? C1B Mo1B C6B C5B -121.9(6) . . . . ? C22B Mo1B C6B C7B -174.7(6) . . . . ? C21B Mo1B C6B C7B -92.1(6) . . . . ? C20B Mo1B C6B C7B -24.8(15) . . . . ? C5B Mo1B C6B C7B 124.6(8) . . . . ? C4B Mo1B C6B C7B 96.0(6) . . . . ? C3B Mo1B C6B C7B 65.9(5) . . . . ? C2B Mo1B C6B C7B 30.2(5) . . . . ? C1B Mo1B C6B C7B 2.7(5) . . . . ? C5B C6B C7B C1B 71.8(11) . . . . ? Mo1B C6B C7B C1B -4.1(7) . . . . ? C5B C6B C7B C7A -62.1(10) . . . . ? Mo1B C6B C7B C7A -138.0(5) . . . . ? C2B C1B C7B C6B -58.5(10) . . . . ? C8B C1B C7B C6B 129.9(8) . . . . ? Mo1B C1B C7B C6B 3.7(6) . . . . ? C2B C1B C7B C7A 65.9(10) . . . . ? C8B C1B C7B C7A -105.8(9) . . . . ? Mo1B C1B C7B C7A 128.1(6) . . . . ? C1A C7A C7B C6B 166.7(7) . . . . ? C6A C7A C7B C6B -69.0(7) . . . . ? C1A C7A C7B C1B 42.1(11) . . . . ? C6A C7A C7B C1B 166.3(7) . . . . ? C2B C1B C8B C11B 42.0(11) . . . . ? C7B C1B C8B C11B -145.9(8) . . . . ? Mo1B C1B C8B C11B -34.7(10) . . . . ? C2B C1B C8B C10B -76.4(10) . . . . ? C7B C1B C8B C10B 95.7(9) . . . . ? Mo1B C1B C8B C10B -153.2(6) . . . . ? C2B C1B C8B C9B 164.4(8) . . . . ? C7B C1B C8B C9B -23.6(11) . . . . ? Mo1B C1B C8B C9B 87.6(9) . . . . ? C4B C3B C12B C13B 15.6(12) . . . . ? C2B C3B C12B C13B -163.1(8) . . . . ? Mo1B C3B C12B C13B -74.8(11) . . . . ? C4B C3B C12B C14B -106.2(11) . . . . ? C2B C3B C12B C14B 75.1(12) . . . . ? Mo1B C3B C12B C14B 163.3(9) . . . . ? C4B C3B C12B C15B 133.2(10) . . . . ? C2B C3B C12B C15B -45.5(11) . . . . ? Mo1B C3B C12B C15B 42.8(12) . . . . ? C6B C5B C16B C17B 151.9(9) . . . . ? C4B C5B C16B C17B -29.8(12) . . . . ? Mo1B C5B C16B C17B 59.5(11) . . . . ? C6B C5B C16B C18B 28.9(12) . . . . ? C4B C5B C16B C18B -152.7(8) . . . . ? Mo1B C5B C16B C18B -63.5(10) . . . . ? C6B C5B C16B C19B -90.3(10) . . . . ? C4B C5B C16B C19B 88.0(10) . . . . ? Mo1B C5B C16B C19B 177.3(6) . . . . ? C22B Mo1B C20B O20B 7(15) . . . . ? C21B Mo1B C20B O20B -78(15) . . . . ? C5B Mo1B C20B O20B 86(15) . . . . ? C6B Mo1B C20B O20B -145(14) . . . . ? C4B Mo1B C20B O20B 103(15) . . . . ? C3B Mo1B C20B O20B 126(15) . . . . ? C2B Mo1B C20B O20B 161(15) . . . . ? C1B Mo1B C20B O20B -170(15) . . . . ? C22B Mo1B C21B O21B 96(21) . . . . ? C20B Mo1B C21B O21B 178(100) . . . . ? C5B Mo1B C21B O21B 4(21) . . . . ? C6B Mo1B C21B O21B -18(21) . . . . ? C4B Mo1B C21B O21B -4(21) . . . . ? C3B Mo1B C21B O21B -79(21) . . . . ? C2B Mo1B C21B O21B -94(21) . . . . ? C1B Mo1B C21B O21B -77(21) . . . . ? C21B Mo1B C22B O22B 74(10) . . . . ? C20B Mo1B C22B O22B -14(10) . . . . ? C5B Mo1B C22B O22B -173(10) . . . . ? C6B Mo1B C22B O22B 157(10) . . . . ? C4B Mo1B C22B O22B -137(10) . . . . ? C3B Mo1B C22B O22B -108(10) . . . . ? C2B Mo1B C22B O22B -88(11) . . . . ? C1B Mo1B C22B O22B 141(9) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.565 _refine_diff_density_min -0.811 _refine_diff_density_rms 0.107 #========================================================================== data_tam1670 _database_code_depnum_ccdc_archive 'CCDC 224066' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H69 Cl3 Mo2' _chemical_formula_weight 860.19 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' Cl Cl 0.1484 0.1585 '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 11.954(1) _cell_length_b 12.776(1) _cell_length_c 15.913(1) _cell_angle_alpha 113.58(1) _cell_angle_beta 90.72(1) _cell_angle_gamma 107.98(1) _cell_volume 2092.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 900 _exptl_absorpt_coefficient_mu 0.817 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7630 _exptl_absorpt_correction_T_max 0.9228 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23199 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_sigmaI/netI 0.0503 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 28.27 _reflns_number_total 10111 _reflns_number_gt 8196 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwiwnoski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. There is one remaining high peak in the final difference Fourier calculation, the distance to Mo is 0.83 \%A. ; _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^)+(0.0235P)^2^+3.1092P] 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 10111 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.0880 _refine_ls_wR_factor_gt 0.0803 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _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 Mo1A Mo 0.82710(2) 0.695508(19) 0.329486(15) 0.02083(6) Uani 1 1 d . . . Mo1B Mo 1.05130(2) 0.60024(2) 0.309696(16) 0.02190(6) Uani 1 1 d . . . Cl1 Cl 0.89388(7) 0.56971(7) 0.18748(5) 0.03315(16) Uani 1 1 d . . . Cl2 Cl 1.04492(6) 0.81262(6) 0.37869(5) 0.03199(16) Uani 1 1 d . . . Cl3 Cl 0.87843(7) 0.56054(7) 0.39191(5) 0.03425(16) Uani 1 1 d . . . C1A C 0.7292(2) 0.7660(2) 0.45157(19) 0.0250(6) Uani 1 1 d . . . C2A C 0.6552(2) 0.6502(2) 0.38433(19) 0.0242(6) Uani 1 1 d . . . H2A H 0.6186 0.5945 0.4096 0.029 Uiso 1 1 calc R . . C3A C 0.6256(2) 0.6023(2) 0.28674(19) 0.0237(5) Uani 1 1 d . . . C4A C 0.6717(2) 0.6649(2) 0.23146(19) 0.0249(6) Uani 1 1 d . . . H4A H 0.6454 0.6171 0.1668 0.030 Uiso 1 1 calc R . . C5A C 0.7491(2) 0.7844(2) 0.25390(19) 0.0248(6) Uani 1 1 d . . . C6A C 0.8031(3) 0.8705(2) 0.34476(19) 0.0255(6) Uani 1 1 d . . . H6A H 0.8541 0.9466 0.3490 0.031 Uiso 1 1 calc R . . C7A C 0.7943(2) 0.8628(2) 0.43069(19) 0.0251(6) Uani 1 1 d . . . H7A H 0.8398 0.9348 0.4831 0.030 Uiso 1 1 calc R . . C8A C 0.7476(3) 0.7896(3) 0.5550(2) 0.0306(6) Uani 1 1 d . . . C9A C 0.8794(3) 0.8325(3) 0.5938(2) 0.0444(8) Uani 1 1 d . . . H9A H 0.8880 0.8499 0.6599 0.067 Uiso 1 1 calc R . . H9B H 0.9224 0.9063 0.5863 0.067 Uiso 1 1 calc R . . H9C H 0.9124 0.7687 0.5601 0.067 Uiso 1 1 calc R . . C10A C 0.6842(3) 0.6770(3) 0.5716(2) 0.0411(8) Uani 1 1 d . . . H10A H 0.7172 0.6130 0.5386 0.062 Uiso 1 1 calc R . . H10B H 0.5989 0.6478 0.5485 0.062 Uiso 1 1 calc R . . H10C H 0.6960 0.6982 0.6382 0.062 Uiso 1 1 calc R . . C11A C 0.6958(3) 0.8892(3) 0.6087(2) 0.0441(8) Uani 1 1 d . . . H11A H 0.6999 0.9021 0.6738 0.066 Uiso 1 1 calc R . . H11B H 0.6126 0.8640 0.5815 0.066 Uiso 1 1 calc R . . H11C H 0.7419 0.9650 0.6051 0.066 Uiso 1 1 calc R . . C12A C 0.5408(3) 0.4681(2) 0.2370(2) 0.0286(6) Uani 1 1 d . . . C13A C 0.5315(4) 0.4162(3) 0.1317(2) 0.0570(11) Uani 1 1 d . . . H13A H 0.4764 0.3320 0.1042 0.085 Uiso 1 1 calc R . . H13B H 0.6103 0.4181 0.1144 0.085 Uiso 1 1 calc R . . H13C H 0.5020 0.4650 0.1088 0.085 Uiso 1 1 calc R . . C14A C 0.4174(3) 0.4669(3) 0.2624(3) 0.0482(9) Uani 1 1 d . . . H14A H 0.3601 0.3840 0.2307 0.072 Uiso 1 1 calc R . . H14B H 0.3925 0.5211 0.2430 0.072 Uiso 1 1 calc R . . H14C H 0.4207 0.4948 0.3297 0.072 Uiso 1 1 calc R . . C15A C 0.5787(3) 0.3838(3) 0.2680(3) 0.0475(9) Uani 1 1 d . . . H15A H 0.5779 0.4098 0.3349 0.071 Uiso 1 1 calc R . . H15B H 0.6593 0.3870 0.2548 0.071 Uiso 1 1 calc R . . H15C H 0.5233 0.3003 0.2343 0.071 Uiso 1 1 calc R . . C16A C 0.7836(3) 0.8234(3) 0.1747(2) 0.0300(6) Uani 1 1 d . . . C17A C 0.7310(4) 0.7213(3) 0.0786(2) 0.0498(9) Uani 1 1 d . . . H17A H 0.7530 0.7522 0.0316 0.075 Uiso 1 1 calc R . . H17B H 0.6441 0.6905 0.0732 0.075 Uiso 1 1 calc R . . H17C H 0.7620 0.6554 0.0689 0.075 Uiso 1 1 calc R . . C18A C 0.7339(4) 0.9249(4) 0.1865(3) 0.0596(11) Uani 1 1 d . . . H18A H 0.7701 0.9941 0.2467 0.089 Uiso 1 1 calc R . . H18B H 0.6474 0.8947 0.1839 0.089 Uiso 1 1 calc R . . H18C H 0.7525 0.9509 0.1366 0.089 Uiso 1 1 calc R . . C19A C 0.9178(3) 0.8707(3) 0.1785(2) 0.0480(9) Uani 1 1 d . . . H19A H 0.9500 0.8064 0.1718 0.072 Uiso 1 1 calc R . . H19B H 0.9539 0.9407 0.2382 0.072 Uiso 1 1 calc R . . H19C H 0.9360 0.8956 0.1280 0.072 Uiso 1 1 calc R . . C1B C 1.0740(3) 0.4182(2) 0.22150(19) 0.0269(6) Uani 1 1 d . . . C2B C 1.1355(3) 0.5070(3) 0.1903(2) 0.0277(6) Uani 1 1 d . . . H2B H 1.1185 0.4811 0.1252 0.033 Uiso 1 1 calc R . . C3B C 1.2177(3) 0.6271(3) 0.2380(2) 0.0280(6) Uani 1 1 d . . . C4B C 1.2493(2) 0.6905(3) 0.3350(2) 0.0276(6) Uani 1 1 d . . . H4B H 1.2994 0.7727 0.3552 0.033 Uiso 1 1 calc R . . C5B C 1.2214(2) 0.6558(3) 0.4087(2) 0.0273(6) Uani 1 1 d . . . C6B C 1.1460(3) 0.5406(3) 0.3964(2) 0.0276(6) Uani 1 1 d . . . H6B H 1.1363 0.5303 0.4521 0.033 Uiso 1 1 calc R . . C7B C 1.0821(3) 0.4371(3) 0.3146(2) 0.0284(6) Uani 1 1 d . . . H7B H 1.0370 0.3687 0.3246 0.034 Uiso 1 1 calc R . . C8B C 0.9885(3) 0.2933(3) 0.1501(2) 0.0365(7) Uani 1 1 d . . . C9B C 0.8658(3) 0.2589(3) 0.1786(3) 0.0577(11) Uani 1 1 d . . . H9D H 0.8303 0.3209 0.1850 0.087 Uiso 1 1 calc R . . H9E H 0.8737 0.2538 0.2381 0.087 Uiso 1 1 calc R . . H9F H 0.8145 0.1800 0.1311 0.087 Uiso 1 1 calc R . . C10B C 0.9682(4) 0.2884(3) 0.0534(2) 0.0518(9) Uani 1 1 d . . . H10D H 0.9152 0.2070 0.0108 0.078 Uiso 1 1 calc R . . H10E H 1.0446 0.3066 0.0309 0.078 Uiso 1 1 calc R . . H10F H 0.9316 0.3485 0.0563 0.078 Uiso 1 1 calc R . . C11B C 1.0477(4) 0.1999(3) 0.1424(3) 0.0668(13) Uani 1 1 d . . . H11D H 1.0568 0.1969 0.2026 0.100 Uiso 1 1 calc R . . H11E H 1.1263 0.2234 0.1240 0.100 Uiso 1 1 calc R . . H11F H 0.9981 0.1196 0.0957 0.100 Uiso 1 1 calc R . . C12B C 1.2670(3) 0.6982(3) 0.1791(2) 0.0349(7) Uani 1 1 d . . . C13B C 1.2764(10) 0.6191(5) 0.0861(5) 0.207(6) Uani 1 1 d . . . H13D H 1.1964 0.5684 0.0509 0.311 Uiso 1 1 calc R . . H13E H 1.3199 0.5669 0.0894 0.311 Uiso 1 1 calc R . . H13F H 1.3190 0.6684 0.0549 0.311 Uiso 1 1 calc R . . C14B C 1.3900(5) 0.7890(8) 0.2236(5) 0.157(4) Uani 1 1 d . . . H14D H 1.4418 0.7473 0.2335 0.236 Uiso 1 1 calc R . . H14E H 1.3856 0.8511 0.2833 0.236 Uiso 1 1 calc R . . H14F H 1.4226 0.8276 0.1828 0.236 Uiso 1 1 calc R . . C15B C 1.1940(5) 0.7732(6) 0.1757(4) 0.098(2) Uani 1 1 d . . . H15D H 1.2326 0.8246 0.1449 0.147 Uiso 1 1 calc R . . H15E H 1.1870 0.8247 0.2390 0.147 Uiso 1 1 calc R . . H15F H 1.1144 0.7195 0.1409 0.147 Uiso 1 1 calc R . . C16B C 1.2730(3) 0.7499(3) 0.5099(2) 0.0348(7) Uani 1 1 d . . . C17B C 1.1745(4) 0.7617(4) 0.5703(2) 0.0531(10) Uani 1 1 d . . . H17D H 1.2105 0.8164 0.6350 0.080 Uiso 1 1 calc R . . H17E H 1.1274 0.6815 0.5662 0.080 Uiso 1 1 calc R . . H17F H 1.1226 0.7949 0.5484 0.080 Uiso 1 1 calc R . . C18B C 1.3446(3) 0.8764(3) 0.5191(3) 0.0488(9) Uani 1 1 d . . . H18D H 1.2927 0.9085 0.4961 0.073 Uiso 1 1 calc R . . H18E H 1.4099 0.8718 0.4827 0.073 Uiso 1 1 calc R . . H18F H 1.3773 0.9302 0.5845 0.073 Uiso 1 1 calc R . . C19B C 1.3562(4) 0.7021(3) 0.5467(3) 0.0570(11) Uani 1 1 d . . . H19D H 1.4161 0.6893 0.5059 0.085 Uiso 1 1 calc R . . H19E H 1.3097 0.6250 0.5482 0.085 Uiso 1 1 calc R . . H19F H 1.3959 0.7616 0.6095 0.085 Uiso 1 1 calc R . . C21 C 1.4532(4) 1.0297(4) 0.0103(3) 0.0596(11) Uani 1 1 d . . . H21A H 1.4935 1.1190 0.0376 0.072 Uiso 1 1 calc R . . H21B H 1.4037 1.0061 -0.0491 0.072 Uiso 1 1 calc R . . C22 C 1.3736(4) 0.9989(4) 0.0741(3) 0.0667(12) Uani 1 1 d . . . H22A H 1.4233 1.0232 0.1335 0.080 Uiso 1 1 calc R . . H22B H 1.3341 0.9096 0.0469 0.080 Uiso 1 1 calc R . . C23 C 1.2789(4) 1.0571(4) 0.0946(4) 0.0710(13) Uani 1 1 d . . . H23A H 1.3166 1.1456 0.1264 0.106 Uiso 1 1 calc R . . H23B H 1.2286 1.0281 0.1345 0.106 Uiso 1 1 calc R . . H23C H 1.2297 1.0352 0.0364 0.106 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 Mo1A 0.01917(12) 0.02137(11) 0.02182(12) 0.00868(9) 0.00268(9) 0.00745(9) Mo1B 0.02025(12) 0.02428(12) 0.02394(13) 0.01163(10) 0.00481(9) 0.00935(9) Cl1 0.0322(4) 0.0400(4) 0.0280(4) 0.0096(3) 0.0035(3) 0.0199(3) Cl2 0.0239(3) 0.0263(3) 0.0419(4) 0.0108(3) 0.0019(3) 0.0085(3) Cl3 0.0294(4) 0.0422(4) 0.0429(4) 0.0258(3) 0.0119(3) 0.0172(3) C1A 0.0230(14) 0.0291(13) 0.0244(14) 0.0102(11) 0.0061(11) 0.0125(11) C2A 0.0192(13) 0.0248(13) 0.0308(15) 0.0132(11) 0.0066(11) 0.0086(10) C3A 0.0168(13) 0.0252(13) 0.0286(14) 0.0104(11) 0.0014(11) 0.0081(10) C4A 0.0230(14) 0.0268(13) 0.0252(14) 0.0095(11) 0.0006(11) 0.0110(11) C5A 0.0235(14) 0.0281(13) 0.0254(14) 0.0119(11) 0.0030(11) 0.0116(11) C6A 0.0271(15) 0.0219(12) 0.0292(15) 0.0113(11) 0.0055(11) 0.0101(11) C7A 0.0260(14) 0.0212(12) 0.0237(14) 0.0046(11) 0.0031(11) 0.0089(11) C8A 0.0331(16) 0.0333(15) 0.0230(14) 0.0117(12) 0.0058(12) 0.0087(13) C9A 0.0386(19) 0.057(2) 0.0299(17) 0.0178(16) -0.0027(14) 0.0076(16) C10A 0.046(2) 0.0449(18) 0.0334(17) 0.0214(15) 0.0084(15) 0.0111(15) C11A 0.054(2) 0.0412(18) 0.0328(18) 0.0106(15) 0.0161(16) 0.0178(16) C12A 0.0236(14) 0.0261(13) 0.0309(15) 0.0106(12) -0.0007(12) 0.0040(11) C13A 0.075(3) 0.0320(17) 0.0340(19) 0.0052(15) 0.0000(18) -0.0091(17) C14A 0.0252(17) 0.0423(18) 0.070(3) 0.0222(18) 0.0042(16) 0.0049(14) C15A 0.047(2) 0.0263(15) 0.061(2) 0.0147(16) -0.0117(18) 0.0071(14) C16A 0.0346(17) 0.0301(14) 0.0286(15) 0.0158(12) 0.0049(12) 0.0110(12) C17A 0.063(3) 0.0475(19) 0.0293(18) 0.0188(15) 0.0026(16) 0.0033(18) C18A 0.090(3) 0.068(3) 0.059(2) 0.046(2) 0.028(2) 0.050(2) C19A 0.047(2) 0.056(2) 0.0399(19) 0.0282(17) 0.0078(16) 0.0056(17) C1B 0.0266(15) 0.0279(14) 0.0291(15) 0.0103(12) 0.0068(12) 0.0157(12) C2B 0.0296(15) 0.0361(15) 0.0273(15) 0.0165(12) 0.0122(12) 0.0200(13) C3B 0.0256(15) 0.0355(15) 0.0351(16) 0.0199(13) 0.0146(12) 0.0194(12) C4B 0.0176(13) 0.0290(14) 0.0395(17) 0.0181(13) 0.0057(12) 0.0073(11) C5B 0.0196(14) 0.0334(14) 0.0331(15) 0.0157(12) 0.0021(11) 0.0125(11) C6B 0.0266(15) 0.0355(15) 0.0294(15) 0.0195(13) 0.0043(12) 0.0143(12) C7B 0.0286(15) 0.0291(14) 0.0342(16) 0.0182(13) 0.0076(12) 0.0122(12) C8B 0.0424(19) 0.0279(14) 0.0355(17) 0.0088(13) 0.0038(14) 0.0135(13) C9B 0.046(2) 0.046(2) 0.050(2) 0.0068(17) 0.0064(18) -0.0055(17) C10B 0.061(3) 0.0437(19) 0.0347(19) 0.0076(16) 0.0004(17) 0.0097(18) C11B 0.083(3) 0.0337(18) 0.074(3) 0.0063(19) -0.011(2) 0.029(2) C12B 0.0356(17) 0.0443(17) 0.0375(17) 0.0263(15) 0.0170(14) 0.0181(14) C13B 0.451(16) 0.069(4) 0.133(6) 0.067(4) 0.218(9) 0.091(6) C14B 0.063(4) 0.260(9) 0.173(7) 0.190(7) -0.014(4) -0.042(5) C15B 0.101(4) 0.147(5) 0.148(5) 0.130(5) 0.078(4) 0.081(4) C16B 0.0314(17) 0.0370(16) 0.0330(16) 0.0140(13) -0.0029(13) 0.0092(13) C17B 0.050(2) 0.060(2) 0.0304(18) 0.0057(17) 0.0048(16) 0.0128(19) C18B 0.052(2) 0.0379(18) 0.045(2) 0.0137(16) -0.0075(17) 0.0059(16) C19B 0.057(3) 0.051(2) 0.056(2) 0.0205(19) -0.023(2) 0.0129(18) C21 0.061(3) 0.053(2) 0.075(3) 0.037(2) 0.012(2) 0.0201(19) C22 0.065(3) 0.067(3) 0.081(3) 0.043(3) 0.017(2) 0.025(2) C23 0.064(3) 0.059(3) 0.087(3) 0.028(2) 0.018(3) 0.020(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 Mo1A C4A 2.242(3) . ? Mo1A C2A 2.244(3) . ? Mo1A C7A 2.257(3) . ? Mo1A C6A 2.258(3) . ? Mo1A C3A 2.286(3) . ? Mo1A C1A 2.294(3) . ? Mo1A C5A 2.307(3) . ? Mo1A Cl2 2.4976(8) . ? Mo1A Cl1 2.5017(8) . ? Mo1A Cl3 2.5189(7) . ? Mo1B C4B 2.240(3) . ? Mo1B C2B 2.241(3) . ? Mo1B C7B 2.256(3) . ? Mo1B C6B 2.259(3) . ? Mo1B C1B 2.290(3) . ? Mo1B C5B 2.292(3) . ? Mo1B C3B 2.307(3) . ? Mo1B Cl3 2.4881(8) . ? Mo1B Cl2 2.5139(7) . ? Mo1B Cl1 2.5147(8) . ? C1A C7A 1.409(4) . ? C1A C2A 1.421(4) . ? C1A C8A 1.550(4) . ? C2A C3A 1.415(4) . ? C3A C4A 1.422(4) . ? C3A C12A 1.553(4) . ? C4A C5A 1.413(4) . ? C5A C6A 1.408(4) . ? C5A C16A 1.548(4) . ? C6A C7A 1.412(4) . ? C8A C9A 1.529(4) . ? C8A C10A 1.533(4) . ? C8A C11A 1.536(4) . ? C12A C13A 1.524(4) . ? C12A C15A 1.527(4) . ? C12A C14A 1.531(4) . ? C16A C17A 1.519(4) . ? C16A C19A 1.521(5) . ? C16A C18A 1.534(4) . ? C1B C7B 1.400(4) . ? C1B C2B 1.422(4) . ? C1B C8B 1.548(4) . ? C2B C3B 1.419(4) . ? C3B C4B 1.405(4) . ? C3B C12B 1.554(4) . ? C4B C5B 1.421(4) . ? C5B C6B 1.402(4) . ? C5B C16B 1.544(4) . ? C6B C7B 1.414(4) . ? C8B C9B 1.526(5) . ? C8B C10B 1.528(5) . ? C8B C11B 1.533(5) . ? C12B C13B 1.450(6) . ? C12B C15B 1.498(5) . ? C12B C14B 1.507(6) . ? C16B C18B 1.523(4) . ? C16B C19B 1.533(4) . ? C16B C17B 1.536(5) . ? C21 C22 1.484(6) . ? C21 C21 1.506(8) 2_875 ? C22 C23 1.509(6) . ? 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 C4A Mo1A C2A 68.34(10) . . ? C4A Mo1A C7A 88.03(10) . . ? C2A Mo1A C7A 67.56(10) . . ? C4A Mo1A C6A 67.23(10) . . ? C2A Mo1A C6A 88.18(10) . . ? C7A Mo1A C6A 36.45(10) . . ? C4A Mo1A C3A 36.59(10) . . ? C2A Mo1A C3A 36.40(10) . . ? C7A Mo1A C3A 88.41(10) . . ? C6A Mo1A C3A 88.34(10) . . ? C4A Mo1A C1A 89.40(10) . . ? C2A Mo1A C1A 36.47(10) . . ? C7A Mo1A C1A 36.06(10) . . ? C6A Mo1A C1A 68.55(10) . . ? C3A Mo1A C1A 68.95(10) . . ? C4A Mo1A C5A 36.16(10) . . ? C2A Mo1A C5A 89.26(10) . . ? C7A Mo1A C5A 68.39(10) . . ? C6A Mo1A C5A 35.90(10) . . ? C3A Mo1A C5A 68.83(10) . . ? C1A Mo1A C5A 89.98(10) . . ? C4A Mo1A Cl2 140.88(7) . . ? C2A Mo1A Cl2 142.88(7) . . ? C7A Mo1A Cl2 87.78(7) . . ? C6A Mo1A Cl2 87.23(7) . . ? C3A Mo1A Cl2 175.55(7) . . ? C1A Mo1A Cl2 108.93(7) . . ? C5A Mo1A Cl2 107.57(7) . . ? C4A Mo1A Cl1 85.38(7) . . ? C2A Mo1A Cl1 129.74(7) . . ? C7A Mo1A Cl1 156.24(7) . . ? C6A Mo1A Cl1 120.86(7) . . ? C3A Mo1A Cl1 99.55(7) . . ? C1A Mo1A Cl1 165.81(7) . . ? C5A Mo1A Cl1 93.52(7) . . ? Cl2 Mo1A Cl1 83.11(3) . . ? C4A Mo1A Cl3 132.50(7) . . ? C2A Mo1A Cl3 85.23(7) . . ? C7A Mo1A Cl3 118.19(7) . . ? C6A Mo1A Cl3 153.33(7) . . ? C3A Mo1A Cl3 101.19(7) . . ? C1A Mo1A Cl3 91.51(7) . . ? C5A Mo1A Cl3 168.56(7) . . ? Cl2 Mo1A Cl3 82.65(3) . . ? Cl1 Mo1A Cl3 82.40(3) . . ? C4B Mo1B C2B 68.02(11) . . ? C4B Mo1B C7B 87.86(10) . . ? C2B Mo1B C7B 67.34(10) . . ? C4B Mo1B C6B 67.32(10) . . ? C2B Mo1B C6B 88.12(10) . . ? C7B Mo1B C6B 36.50(10) . . ? C4B Mo1B C1B 89.31(10) . . ? C2B Mo1B C1B 36.57(10) . . ? C7B Mo1B C1B 35.86(10) . . ? C6B Mo1B C1B 68.54(10) . . ? C4B Mo1B C5B 36.51(10) . . ? C2B Mo1B C5B 89.41(11) . . ? C7B Mo1B C5B 68.42(10) . . ? C6B Mo1B C5B 35.87(10) . . ? C1B Mo1B C5B 90.18(10) . . ? C4B Mo1B C3B 35.97(11) . . ? C2B Mo1B C3B 36.33(10) . . ? C7B Mo1B C3B 87.69(10) . . ? C6B Mo1B C3B 87.70(10) . . ? C1B Mo1B C3B 68.80(10) . . ? C5B Mo1B C3B 68.51(10) . . ? C4B Mo1B Cl3 142.06(8) . . ? C2B Mo1B Cl3 142.00(8) . . ? C7B Mo1B Cl3 87.66(8) . . ? C6B Mo1B Cl3 87.56(8) . . ? C1B Mo1B Cl3 108.06(8) . . ? C5B Mo1B Cl3 108.12(8) . . ? C3B Mo1B Cl3 175.06(7) . . ? C4B Mo1B Cl2 85.34(7) . . ? C2B Mo1B Cl2 131.00(7) . . ? C7B Mo1B Cl2 154.74(8) . . ? C6B Mo1B Cl2 119.35(8) . . ? C1B Mo1B Cl2 167.33(8) . . ? C5B Mo1B Cl2 92.32(7) . . ? C3B Mo1B Cl2 100.64(7) . . ? Cl3 Mo1B Cl2 82.94(3) . . ? C4B Mo1B Cl1 131.14(8) . . ? C2B Mo1B Cl1 85.40(8) . . ? C7B Mo1B Cl1 119.55(8) . . ? C6B Mo1B Cl1 154.83(8) . . ? C1B Mo1B Cl1 92.46(7) . . ? C5B Mo1B Cl1 167.38(8) . . ? C3B Mo1B Cl1 101.02(7) . . ? Cl3 Mo1B Cl1 82.76(3) . . ? Cl2 Mo1B Cl1 82.52(3) . . ? Mo1A Cl1 Mo1B 80.44(2) . . ? Mo1A Cl2 Mo1B 80.53(2) . . ? Mo1B Cl3 Mo1A 80.62(2) . . ? C7A C1A C2A 124.4(3) . . ? C7A C1A C8A 115.8(2) . . ? C2A C1A C8A 119.8(2) . . ? C7A C1A Mo1A 70.55(15) . . ? C2A C1A Mo1A 69.86(15) . . ? C8A C1A Mo1A 133.63(19) . . ? C3A C2A C1A 132.1(3) . . ? C3A C2A Mo1A 73.41(16) . . ? C1A C2A Mo1A 73.68(16) . . ? C2A C3A C4A 125.2(2) . . ? C2A C3A C12A 116.4(2) . . ? C4A C3A C12A 118.3(2) . . ? C2A C3A Mo1A 70.19(15) . . ? C4A C3A Mo1A 70.02(15) . . ? C12A C3A Mo1A 134.70(18) . . ? C5A C4A C3A 132.6(3) . . ? C5A C4A Mo1A 74.44(16) . . ? C3A C4A Mo1A 73.38(15) . . ? C6A C5A C4A 124.0(3) . . ? C6A C5A C16A 116.7(2) . . ? C4A C5A C16A 119.2(2) . . ? C6A C5A Mo1A 70.15(15) . . ? C4A C5A Mo1A 69.40(15) . . ? C16A C5A Mo1A 134.44(19) . . ? C5A C6A C7A 130.9(3) . . ? C5A C6A Mo1A 73.94(15) . . ? C7A C6A Mo1A 71.72(15) . . ? C1A C7A C6A 130.7(3) . . ? C1A C7A Mo1A 73.39(15) . . ? C6A C7A Mo1A 71.82(15) . . ? C9A C8A C10A 107.2(3) . . ? C9A C8A C11A 109.4(3) . . ? C10A C8A C11A 108.5(3) . . ? C9A C8A C1A 111.6(2) . . ? C10A C8A C1A 113.1(2) . . ? C11A C8A C1A 107.0(2) . . ? C13A C12A C15A 107.2(3) . . ? C13A C12A C14A 108.5(3) . . ? C15A C12A C14A 108.9(3) . . ? C13A C12A C3A 113.1(2) . . ? C15A C12A C3A 112.5(2) . . ? C14A C12A C3A 106.6(2) . . ? C17A C16A C19A 107.5(3) . . ? C17A C16A C18A 107.8(3) . . ? C19A C16A C18A 109.2(3) . . ? C17A C16A C5A 113.2(2) . . ? C19A C16A C5A 112.0(2) . . ? C18A C16A C5A 107.0(3) . . ? C7B C1B C2B 124.1(3) . . ? C7B C1B C8B 116.6(3) . . ? C2B C1B C8B 119.2(3) . . ? C7B C1B Mo1B 70.78(15) . . ? C2B C1B Mo1B 69.85(15) . . ? C8B C1B Mo1B 134.0(2) . . ? C3B C2B C1B 132.1(3) . . ? C3B C2B Mo1B 74.37(16) . . ? C1B C2B Mo1B 73.57(16) . . ? C4B C3B C2B 125.1(3) . . ? C4B C3B C12B 117.4(3) . . ? C2B C3B C12B 117.2(3) . . ? C4B C3B Mo1B 69.40(16) . . ? C2B C3B Mo1B 69.30(16) . . ? C12B C3B Mo1B 134.43(19) . . ? C3B C4B C5B 132.7(3) . . ? C3B C4B Mo1B 74.63(17) . . ? C5B C4B Mo1B 73.77(16) . . ? C6B C5B C4B 124.1(3) . . ? C6B C5B C16B 116.4(3) . . ? C4B C5B C16B 119.4(3) . . ? C6B C5B Mo1B 70.77(16) . . ? C4B C5B Mo1B 69.72(15) . . ? C16B C5B Mo1B 134.6(2) . . ? C5B C6B C7B 130.5(3) . . ? C5B C6B Mo1B 73.36(15) . . ? C7B C6B Mo1B 71.65(15) . . ? C1B C7B C6B 131.1(3) . . ? C1B C7B Mo1B 73.36(15) . . ? C6B C7B Mo1B 71.85(15) . . ? C9B C8B C10B 106.5(3) . . ? C9B C8B C11B 110.7(3) . . ? C10B C8B C11B 107.6(3) . . ? C9B C8B C1B 112.3(3) . . ? C10B C8B C1B 113.0(3) . . ? C11B C8B C1B 106.6(3) . . ? C13B C12B C15B 110.5(5) . . ? C13B C12B C14B 107.0(6) . . ? C15B C12B C14B 104.6(5) . . ? C13B C12B C3B 112.5(3) . . ? C15B C12B C3B 111.3(3) . . ? C14B C12B C3B 110.6(3) . . ? C18B C16B C19B 108.3(3) . . ? C18B C16B C17B 107.8(3) . . ? C19B C16B C17B 109.2(3) . . ? C18B C16B C5B 113.9(3) . . ? C19B C16B C5B 106.1(3) . . ? C17B C16B C5B 111.5(3) . . ? C22 C21 C21 115.0(4) . 2_875 ? C21 C22 C23 115.6(4) . . ? 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 C4A Mo1A Cl1 Mo1B -175.61(7) . . . . ? C2A Mo1A Cl1 Mo1B -118.90(9) . . . . ? C7A Mo1A Cl1 Mo1B 110.03(18) . . . . ? C6A Mo1A Cl1 Mo1B 124.44(8) . . . . ? C3A Mo1A Cl1 Mo1B -141.75(7) . . . . ? C1A Mo1A Cl1 Mo1B -106.9(3) . . . . ? C5A Mo1A Cl1 Mo1B 149.13(7) . . . . ? Cl2 Mo1A Cl1 Mo1B 41.84(2) . . . . ? Cl3 Mo1A Cl1 Mo1B -41.61(2) . . . . ? C4B Mo1B Cl1 Mo1A -118.66(10) . . . . ? C2B Mo1B Cl1 Mo1A -173.98(7) . . . . ? C7B Mo1B Cl1 Mo1A 125.35(9) . . . . ? C6B Mo1B Cl1 Mo1A 110.42(18) . . . . ? C1B Mo1B Cl1 Mo1A 150.10(8) . . . . ? C5B Mo1B Cl1 Mo1A -108.0(3) . . . . ? C3B Mo1B Cl1 Mo1A -141.02(7) . . . . ? Cl3 Mo1B Cl1 Mo1A 42.20(2) . . . . ? Cl2 Mo1B Cl1 Mo1A -41.58(2) . . . . ? C4A Mo1A Cl2 Mo1B -115.74(11) . . . . ? C2A Mo1A Cl2 Mo1B 113.31(11) . . . . ? C7A Mo1A Cl2 Mo1B 160.13(7) . . . . ? C6A Mo1A Cl2 Mo1B -163.39(7) . . . . ? C3A Mo1A Cl2 Mo1B -168.9(9) . . . . ? C1A Mo1A Cl2 Mo1B 130.42(7) . . . . ? C5A Mo1A Cl2 Mo1B -133.37(7) . . . . ? Cl1 Mo1A Cl2 Mo1B -41.85(2) . . . . ? Cl3 Mo1A Cl2 Mo1B 41.34(2) . . . . ? C4B Mo1B Cl2 Mo1A 174.22(8) . . . . ? C2B Mo1B Cl2 Mo1A 118.86(10) . . . . ? C7B Mo1B Cl2 Mo1A -110.90(18) . . . . ? C6B Mo1B Cl2 Mo1A -125.11(9) . . . . ? C1B Mo1B Cl2 Mo1A 108.9(3) . . . . ? C5B Mo1B Cl2 Mo1A -149.91(8) . . . . ? C3B Mo1B Cl2 Mo1A 141.52(8) . . . . ? Cl3 Mo1B Cl2 Mo1A -41.93(2) . . . . ? Cl1 Mo1B Cl2 Mo1A 41.65(2) . . . . ? C4B Mo1B Cl3 Mo1A 114.49(11) . . . . ? C2B Mo1B Cl3 Mo1A -114.73(12) . . . . ? C7B Mo1B Cl3 Mo1A -162.01(8) . . . . ? C6B Mo1B Cl3 Mo1A 161.46(8) . . . . ? C1B Mo1B Cl3 Mo1A -132.06(8) . . . . ? C5B Mo1B Cl3 Mo1A 131.62(7) . . . . ? C3B Mo1B Cl3 Mo1A 178.1(9) . . . . ? Cl2 Mo1B Cl3 Mo1A 41.49(2) . . . . ? Cl1 Mo1B Cl3 Mo1A -41.82(2) . . . . ? C4A Mo1A Cl3 Mo1B 118.68(10) . . . . ? C2A Mo1A Cl3 Mo1B 173.31(7) . . . . ? C7A Mo1A Cl3 Mo1B -125.33(8) . . . . ? C6A Mo1A Cl3 Mo1B -110.41(17) . . . . ? C3A Mo1A Cl3 Mo1B 140.43(7) . . . . ? C1A Mo1A Cl3 Mo1B -150.74(7) . . . . ? C5A Mo1A Cl3 Mo1B 111.9(4) . . . . ? Cl2 Mo1A Cl3 Mo1B -41.85(2) . . . . ? Cl1 Mo1A Cl3 Mo1B 42.13(3) . . . . ? C4A Mo1A C1A C7A -87.47(17) . . . . ? C2A Mo1A C1A C7A -140.1(2) . . . . ? C6A Mo1A C1A C7A -21.79(16) . . . . ? C3A Mo1A C1A C7A -118.56(17) . . . . ? C5A Mo1A C1A C7A -51.31(17) . . . . ? Cl2 Mo1A C1A C7A 57.29(16) . . . . ? Cl1 Mo1A C1A C7A -155.7(2) . . . . ? Cl3 Mo1A C1A C7A 140.03(15) . . . . ? C4A Mo1A C1A C2A 52.63(16) . . . . ? C7A Mo1A C1A C2A 140.1(2) . . . . ? C6A Mo1A C1A C2A 118.31(17) . . . . ? C3A Mo1A C1A C2A 21.53(15) . . . . ? C5A Mo1A C1A C2A 88.78(16) . . . . ? Cl2 Mo1A C1A C2A -162.62(13) . . . . ? Cl1 Mo1A C1A C2A -15.7(4) . . . . ? Cl3 Mo1A C1A C2A -79.88(15) . . . . ? C4A Mo1A C1A C8A 165.1(3) . . . . ? C2A Mo1A C1A C8A 112.5(3) . . . . ? C7A Mo1A C1A C8A -107.5(3) . . . . ? C6A Mo1A C1A C8A -129.2(3) . . . . ? C3A Mo1A C1A C8A 134.0(3) . . . . ? C5A Mo1A C1A C8A -158.8(3) . . . . ? Cl2 Mo1A C1A C8A -50.2(3) . . . . ? Cl1 Mo1A C1A C8A 96.8(4) . . . . ? Cl3 Mo1A C1A C8A 32.6(3) . . . . ? C7A C1A C2A C3A -1.1(5) . . . . ? C8A C1A C2A C3A -177.8(3) . . . . ? Mo1A C1A C2A C3A -48.2(3) . . . . ? C7A C1A C2A Mo1A 47.1(3) . . . . ? C8A C1A C2A Mo1A -129.6(2) . . . . ? C4A Mo1A C2A C3A 23.51(14) . . . . ? C7A Mo1A C2A C3A 120.63(17) . . . . ? C6A Mo1A C2A C3A 89.67(15) . . . . ? C1A Mo1A C2A C3A 144.7(2) . . . . ? C5A Mo1A C2A C3A 53.78(15) . . . . ? Cl2 Mo1A C2A C3A 172.67(11) . . . . ? Cl1 Mo1A C2A C3A -40.19(17) . . . . ? Cl3 Mo1A C2A C3A -116.19(14) . . . . ? C4A Mo1A C2A C1A -121.24(17) . . . . ? C7A Mo1A C2A C1A -24.12(15) . . . . ? C6A Mo1A C2A C1A -55.07(16) . . . . ? C3A Mo1A C2A C1A -144.7(2) . . . . ? C5A Mo1A C2A C1A -90.97(16) . . . . ? Cl2 Mo1A C2A C1A 27.9(2) . . . . ? Cl1 Mo1A C2A C1A 175.07(12) . . . . ? Cl3 Mo1A C2A C1A 99.07(15) . . . . ? C1A C2A C3A C4A 2.6(5) . . . . ? Mo1A C2A C3A C4A -45.7(2) . . . . ? C1A C2A C3A C12A 179.3(3) . . . . ? Mo1A C2A C3A C12A 131.0(2) . . . . ? C1A C2A C3A Mo1A 48.3(3) . . . . ? C4A Mo1A C3A C2A -141.5(2) . . . . ? C7A Mo1A C3A C2A -52.72(15) . . . . ? C6A Mo1A C3A C2A -89.18(16) . . . . ? C1A Mo1A C3A C2A -21.57(14) . . . . ? C5A Mo1A C3A C2A -120.12(16) . . . . ? Cl2 Mo1A C3A C2A -83.7(9) . . . . ? Cl1 Mo1A C3A C2A 149.79(13) . . . . ? Cl3 Mo1A C3A C2A 65.72(14) . . . . ? C2A Mo1A C3A C4A 141.5(2) . . . . ? C7A Mo1A C3A C4A 88.83(16) . . . . ? C6A Mo1A C3A C4A 52.36(16) . . . . ? C1A Mo1A C3A C4A 119.98(17) . . . . ? C5A Mo1A C3A C4A 21.43(15) . . . . ? Cl2 Mo1A C3A C4A 57.8(10) . . . . ? Cl1 Mo1A C3A C4A -68.66(15) . . . . ? Cl3 Mo1A C3A C4A -152.73(14) . . . . ? C4A Mo1A C3A C12A 110.5(3) . . . . ? C2A Mo1A C3A C12A -107.9(3) . . . . ? C7A Mo1A C3A C12A -160.6(3) . . . . ? C6A Mo1A C3A C12A 162.9(3) . . . . ? C1A Mo1A C3A C12A -129.5(3) . . . . ? C5A Mo1A C3A C12A 132.0(3) . . . . ? Cl2 Mo1A C3A C12A 168.4(8) . . . . ? Cl1 Mo1A C3A C12A 41.9(3) . . . . ? Cl3 Mo1A C3A C12A -42.2(3) . . . . ? C2A C3A C4A C5A -3.4(5) . . . . ? C12A C3A C4A C5A -180.0(3) . . . . ? Mo1A C3A C4A C5A -49.1(3) . . . . ? C2A C3A C4A Mo1A 45.7(2) . . . . ? C12A C3A C4A Mo1A -130.9(2) . . . . ? C2A Mo1A C4A C5A 121.33(18) . . . . ? C7A Mo1A C4A C5A 54.73(17) . . . . ? C6A Mo1A C4A C5A 23.87(16) . . . . ? C3A Mo1A C4A C5A 144.7(2) . . . . ? C1A Mo1A C4A C5A 90.78(17) . . . . ? Cl2 Mo1A C4A C5A -29.3(2) . . . . ? Cl1 Mo1A C4A C5A -102.43(16) . . . . ? Cl3 Mo1A C4A C5A -177.71(12) . . . . ? C2A Mo1A C4A C3A -23.40(15) . . . . ? C7A Mo1A C4A C3A -89.99(16) . . . . ? C6A Mo1A C4A C3A -120.85(18) . . . . ? C1A Mo1A C4A C3A -53.94(16) . . . . ? C5A Mo1A C4A C3A -144.7(2) . . . . ? Cl2 Mo1A C4A C3A -174.03(11) . . . . ? Cl1 Mo1A C4A C3A 112.85(15) . . . . ? Cl3 Mo1A C4A C3A 37.56(19) . . . . ? C3A C4A C5A C6A 2.5(5) . . . . ? Mo1A C4A C5A C6A -46.2(3) . . . . ? C3A C4A C5A C16A 179.1(3) . . . . ? Mo1A C4A C5A C16A 130.3(2) . . . . ? C3A C4A C5A Mo1A 48.7(3) . . . . ? C4A Mo1A C5A C6A 140.5(3) . . . . ? C2A Mo1A C5A C6A 87.92(17) . . . . ? C7A Mo1A C5A C6A 21.84(16) . . . . ? C3A Mo1A C5A C6A 118.81(19) . . . . ? C1A Mo1A C5A C6A 51.46(18) . . . . ? Cl2 Mo1A C5A C6A -58.42(17) . . . . ? Cl1 Mo1A C5A C6A -142.30(16) . . . . ? Cl3 Mo1A C5A C6A 149.0(3) . . . . ? C2A Mo1A C5A C4A -52.55(17) . . . . ? C7A Mo1A C5A C4A -118.64(18) . . . . ? C6A Mo1A C5A C4A -140.5(3) . . . . ? C3A Mo1A C5A C4A -21.66(16) . . . . ? C1A Mo1A C5A C4A -89.02(17) . . . . ? Cl2 Mo1A C5A C4A 161.10(14) . . . . ? Cl1 Mo1A C5A C4A 77.22(16) . . . . ? Cl3 Mo1A C5A C4A 8.5(5) . . . . ? C4A Mo1A C5A C16A -111.1(3) . . . . ? C2A Mo1A C5A C16A -163.7(3) . . . . ? C7A Mo1A C5A C16A 130.2(3) . . . . ? C6A Mo1A C5A C16A 108.4(3) . . . . ? C3A Mo1A C5A C16A -132.8(3) . . . . ? C1A Mo1A C5A C16A 159.8(3) . . . . ? Cl2 Mo1A C5A C16A 50.0(3) . . . . ? Cl1 Mo1A C5A C16A -33.9(3) . . . . ? Cl3 Mo1A C5A C16A -102.6(4) . . . . ? C4A C5A C6A C7A -1.1(5) . . . . ? C16A C5A C6A C7A -177.7(3) . . . . ? Mo1A C5A C6A C7A -47.0(3) . . . . ? C4A C5A C6A Mo1A 46.0(2) . . . . ? C16A C5A C6A Mo1A -130.7(2) . . . . ? C4A Mo1A C6A C5A -24.03(16) . . . . ? C2A Mo1A C6A C5A -91.25(17) . . . . ? C7A Mo1A C6A C5A -144.4(3) . . . . ? C3A Mo1A C6A C5A -54.83(17) . . . . ? C1A Mo1A C6A C5A -122.82(19) . . . . ? Cl2 Mo1A C6A C5A 125.60(16) . . . . ? Cl1 Mo1A C6A C5A 45.32(18) . . . . ? Cl3 Mo1A C6A C5A -166.85(14) . . . . ? C4A Mo1A C6A C7A 120.37(19) . . . . ? C2A Mo1A C6A C7A 53.15(17) . . . . ? C3A Mo1A C6A C7A 89.57(17) . . . . ? C1A Mo1A C6A C7A 21.58(16) . . . . ? C5A Mo1A C6A C7A 144.4(3) . . . . ? Cl2 Mo1A C6A C7A -90.01(16) . . . . ? Cl1 Mo1A C6A C7A -170.29(13) . . . . ? Cl3 Mo1A C6A C7A -22.5(3) . . . . ? C2A C1A C7A C6A -0.1(5) . . . . ? C8A C1A C7A C6A 176.7(3) . . . . ? Mo1A C1A C7A C6A 46.7(3) . . . . ? C2A C1A C7A Mo1A -46.9(2) . . . . ? C8A C1A C7A Mo1A 129.9(2) . . . . ? C5A C6A C7A C1A 0.5(5) . . . . ? Mo1A C6A C7A C1A -47.3(3) . . . . ? C5A C6A C7A Mo1A 47.8(3) . . . . ? C4A Mo1A C7A C1A 91.70(17) . . . . ? C2A Mo1A C7A C1A 24.36(16) . . . . ? C6A Mo1A C7A C1A 144.4(2) . . . . ? C3A Mo1A C7A C1A 55.09(16) . . . . ? C5A Mo1A C7A C1A 122.91(18) . . . . ? Cl2 Mo1A C7A C1A -127.20(15) . . . . ? Cl1 Mo1A C7A C1A 165.52(14) . . . . ? Cl3 Mo1A C7A C1A -46.77(17) . . . . ? C4A Mo1A C7A C6A -52.75(17) . . . . ? C2A Mo1A C7A C6A -120.08(18) . . . . ? C3A Mo1A C7A C6A -89.36(17) . . . . ? C1A Mo1A C7A C6A -144.4(2) . . . . ? C5A Mo1A C7A C6A -21.54(16) . . . . ? Cl2 Mo1A C7A C6A 88.35(16) . . . . ? Cl1 Mo1A C7A C6A 21.1(3) . . . . ? Cl3 Mo1A C7A C6A 168.78(14) . . . . ? C7A C1A C8A C9A -53.3(3) . . . . ? C2A C1A C8A C9A 123.7(3) . . . . ? Mo1A C1A C8A C9A 33.8(4) . . . . ? C7A C1A C8A C10A -174.3(3) . . . . ? C2A C1A C8A C10A 2.7(4) . . . . ? Mo1A C1A C8A C10A -87.2(3) . . . . ? C7A C1A C8A C11A 66.3(3) . . . . ? C2A C1A C8A C11A -116.7(3) . . . . ? Mo1A C1A C8A C11A 153.4(2) . . . . ? C2A C3A C12A C13A -169.3(3) . . . . ? C4A C3A C12A C13A 7.6(4) . . . . ? Mo1A C3A C12A C13A -81.7(3) . . . . ? C2A C3A C12A C15A -47.7(4) . . . . ? C4A C3A C12A C15A 129.2(3) . . . . ? Mo1A C3A C12A C15A 39.9(4) . . . . ? C2A C3A C12A C14A 71.6(3) . . . . ? C4A C3A C12A C14A -111.5(3) . . . . ? Mo1A C3A C12A C14A 159.2(2) . . . . ? C6A C5A C16A C17A 174.3(3) . . . . ? C4A C5A C16A C17A -2.5(4) . . . . ? Mo1A C5A C16A C17A 86.6(3) . . . . ? C6A C5A C16A C19A 52.6(3) . . . . ? C4A C5A C16A C19A -124.2(3) . . . . ? Mo1A C5A C16A C19A -35.1(4) . . . . ? C6A C5A C16A C18A -67.0(3) . . . . ? C4A C5A C16A C18A 116.2(3) . . . . ? Mo1A C5A C16A C18A -154.8(3) . . . . ? C4B Mo1B C1B C7B 87.29(18) . . . . ? C2B Mo1B C1B C7B 139.6(3) . . . . ? C6B Mo1B C1B C7B 21.48(17) . . . . ? C5B Mo1B C1B C7B 50.79(18) . . . . ? C3B Mo1B C1B C7B 117.58(19) . . . . ? Cl3 Mo1B C1B C7B -58.37(17) . . . . ? Cl2 Mo1B C1B C7B 152.2(3) . . . . ? Cl1 Mo1B C1B C7B -141.55(16) . . . . ? C4B Mo1B C1B C2B -52.26(17) . . . . ? C7B Mo1B C1B C2B -139.6(3) . . . . ? C6B Mo1B C1B C2B -118.08(19) . . . . ? C5B Mo1B C1B C2B -88.77(17) . . . . ? C3B Mo1B C1B C2B -21.98(16) . . . . ? Cl3 Mo1B C1B C2B 162.07(15) . . . . ? Cl2 Mo1B C1B C2B 12.7(4) . . . . ? Cl1 Mo1B C1B C2B 78.89(16) . . . . ? C4B Mo1B C1B C8B -163.9(3) . . . . ? C2B Mo1B C1B C8B -111.6(3) . . . . ? C7B Mo1B C1B C8B 108.8(3) . . . . ? C6B Mo1B C1B C8B 130.3(3) . . . . ? C5B Mo1B C1B C8B 159.6(3) . . . . ? C3B Mo1B C1B C8B -133.6(3) . . . . ? Cl3 Mo1B C1B C8B 50.4(3) . . . . ? Cl2 Mo1B C1B C8B -99.0(4) . . . . ? Cl1 Mo1B C1B C8B -32.7(3) . . . . ? C7B C1B C2B C3B 2.1(5) . . . . ? C8B C1B C2B C3B 179.8(3) . . . . ? Mo1B C1B C2B C3B 49.8(3) . . . . ? C7B C1B C2B Mo1B -47.7(3) . . . . ? C8B C1B C2B Mo1B 130.0(2) . . . . ? C4B Mo1B C2B C3B -22.43(15) . . . . ? C7B Mo1B C2B C3B -119.60(18) . . . . ? C6B Mo1B C2B C3B -88.68(17) . . . . ? C1B Mo1B C2B C3B -143.9(3) . . . . ? C5B Mo1B C2B C3B -52.82(17) . . . . ? Cl3 Mo1B C2B C3B -172.30(12) . . . . ? Cl2 Mo1B C2B C3B 39.73(19) . . . . ? Cl1 Mo1B C2B C3B 115.66(15) . . . . ? C4B Mo1B C2B C1B 121.49(18) . . . . ? C7B Mo1B C2B C1B 24.32(16) . . . . ? C6B Mo1B C2B C1B 55.24(17) . . . . ? C5B Mo1B C2B C1B 91.10(17) . . . . ? C3B Mo1B C2B C1B 143.9(3) . . . . ? Cl3 Mo1B C2B C1B -28.4(2) . . . . ? Cl2 Mo1B C2B C1B -176.35(13) . . . . ? Cl1 Mo1B C2B C1B -100.42(16) . . . . ? C1B C2B C3B C4B -6.0(5) . . . . ? Mo1B C2B C3B C4B 43.6(3) . . . . ? C1B C2B C3B C12B -179.9(3) . . . . ? Mo1B C2B C3B C12B -130.3(2) . . . . ? C1B C2B C3B Mo1B -49.6(3) . . . . ? C2B Mo1B C3B C4B -143.0(2) . . . . ? C7B Mo1B C3B C4B -89.53(16) . . . . ? C6B Mo1B C3B C4B -53.00(16) . . . . ? C1B Mo1B C3B C4B -120.84(17) . . . . ? C5B Mo1B C3B C4B -21.85(15) . . . . ? Cl3 Mo1B C3B C4B -69.6(9) . . . . ? Cl2 Mo1B C3B C4B 66.44(15) . . . . ? Cl1 Mo1B C3B C4B 150.80(14) . . . . ? C4B Mo1B C3B C2B 143.0(2) . . . . ? C7B Mo1B C3B C2B 53.42(17) . . . . ? C6B Mo1B C3B C2B 89.95(17) . . . . ? C1B Mo1B C3B C2B 22.11(16) . . . . ? C5B Mo1B C3B C2B 121.10(18) . . . . ? Cl3 Mo1B C3B C2B 73.3(10) . . . . ? Cl2 Mo1B C3B C2B -150.60(15) . . . . ? Cl1 Mo1B C3B C2B -66.25(16) . . . . ? C4B Mo1B C3B C12B -108.7(3) . . . . ? C2B Mo1B C3B C12B 108.3(4) . . . . ? C7B Mo1B C3B C12B 161.8(3) . . . . ? C6B Mo1B C3B C12B -161.7(3) . . . . ? C1B Mo1B C3B C12B 130.5(3) . . . . ? C5B Mo1B C3B C12B -130.6(3) . . . . ? Cl3 Mo1B C3B C12B -178.3(7) . . . . ? Cl2 Mo1B C3B C12B -42.3(3) . . . . ? Cl1 Mo1B C3B C12B 42.1(3) . . . . ? C2B C3B C4B C5B 6.0(5) . . . . ? C12B C3B C4B C5B 179.9(3) . . . . ? Mo1B C3B C4B C5B 49.6(3) . . . . ? C2B C3B C4B Mo1B -43.5(3) . . . . ? C12B C3B C4B Mo1B 130.4(2) . . . . ? C2B Mo1B C4B C3B 22.64(15) . . . . ? C7B Mo1B C4B C3B 89.02(16) . . . . ? C6B Mo1B C4B C3B 120.12(18) . . . . ? C1B Mo1B C4B C3B 53.18(16) . . . . ? C5B Mo1B C4B C3B 144.4(2) . . . . ? Cl3 Mo1B C4B C3B 172.45(12) . . . . ? Cl2 Mo1B C4B C3B -115.32(15) . . . . ? Cl1 Mo1B C4B C3B -39.49(19) . . . . ? C2B Mo1B C4B C5B -121.76(18) . . . . ? C7B Mo1B C4B C5B -55.38(17) . . . . ? C6B Mo1B C4B C5B -24.28(16) . . . . ? C1B Mo1B C4B C5B -91.22(17) . . . . ? C3B Mo1B C4B C5B -144.4(2) . . . . ? Cl3 Mo1B C4B C5B 28.1(2) . . . . ? Cl2 Mo1B C4B C5B 100.27(16) . . . . ? Cl1 Mo1B C4B C5B 176.11(12) . . . . ? C3B C4B C5B C6B -2.2(5) . . . . ? Mo1B C4B C5B C6B 47.6(3) . . . . ? C3B C4B C5B C16B 179.5(3) . . . . ? Mo1B C4B C5B C16B -130.6(2) . . . . ? C3B C4B C5B Mo1B -49.8(3) . . . . ? C4B Mo1B C5B C6B -139.7(3) . . . . ? C2B Mo1B C5B C6B -87.61(18) . . . . ? C7B Mo1B C5B C6B -21.82(17) . . . . ? C1B Mo1B C5B C6B -51.04(18) . . . . ? C3B Mo1B C5B C6B -118.09(19) . . . . ? Cl3 Mo1B C5B C6B 58.06(17) . . . . ? Cl2 Mo1B C5B C6B 141.39(16) . . . . ? Cl1 Mo1B C5B C6B -153.2(3) . . . . ? C2B Mo1B C5B C4B 52.04(17) . . . . ? C7B Mo1B C5B C4B 117.83(19) . . . . ? C6B Mo1B C5B C4B 139.7(3) . . . . ? C1B Mo1B C5B C4B 88.61(17) . . . . ? C3B Mo1B C5B C4B 21.56(16) . . . . ? Cl3 Mo1B C5B C4B -162.29(14) . . . . ? Cl2 Mo1B C5B C4B -78.96(16) . . . . ? Cl1 Mo1B C5B C4B -13.5(4) . . . . ? C4B Mo1B C5B C16B 111.8(3) . . . . ? C2B Mo1B C5B C16B 163.9(3) . . . . ? C7B Mo1B C5B C16B -130.4(3) . . . . ? C6B Mo1B C5B C16B -108.5(3) . . . . ? C1B Mo1B C5B C16B -159.6(3) . . . . ? C3B Mo1B C5B C16B 133.4(3) . . . . ? Cl3 Mo1B C5B C16B -50.5(3) . . . . ? Cl2 Mo1B C5B C16B 32.8(3) . . . . ? Cl1 Mo1B C5B C16B 98.3(4) . . . . ? C4B C5B C6B C7B -0.6(5) . . . . ? C16B C5B C6B C7B 177.6(3) . . . . ? Mo1B C5B C6B C7B 46.5(3) . . . . ? C4B C5B C6B Mo1B -47.2(3) . . . . ? C16B C5B C6B Mo1B 131.1(2) . . . . ? C4B Mo1B C6B C5B 24.68(17) . . . . ? C2B Mo1B C6B C5B 91.59(18) . . . . ? C7B Mo1B C6B C5B 144.5(3) . . . . ? C1B Mo1B C6B C5B 123.33(19) . . . . ? C3B Mo1B C6B C5B 55.24(18) . . . . ? Cl3 Mo1B C6B C5B -126.17(16) . . . . ? Cl2 Mo1B C6B C5B -45.68(19) . . . . ? Cl1 Mo1B C6B C5B 166.60(15) . . . . ? C4B Mo1B C6B C7B -119.79(19) . . . . ? C2B Mo1B C6B C7B -52.87(18) . . . . ? C1B Mo1B C6B C7B -21.14(17) . . . . ? C5B Mo1B C6B C7B -144.5(3) . . . . ? C3B Mo1B C6B C7B -89.23(18) . . . . ? Cl3 Mo1B C6B C7B 89.36(17) . . . . ? Cl2 Mo1B C6B C7B 169.86(14) . . . . ? Cl1 Mo1B C6B C7B 22.1(3) . . . . ? C2B C1B C7B C6B 1.1(5) . . . . ? C8B C1B C7B C6B -176.6(3) . . . . ? Mo1B C1B C7B C6B -46.2(3) . . . . ? C2B C1B C7B Mo1B 47.4(3) . . . . ? C8B C1B C7B Mo1B -130.4(2) . . . . ? C5B C6B C7B C1B -0.4(5) . . . . ? Mo1B C6B C7B C1B 46.7(3) . . . . ? C5B C6B C7B Mo1B -47.1(3) . . . . ? C4B Mo1B C7B C1B -91.79(18) . . . . ? C2B Mo1B C7B C1B -24.76(17) . . . . ? C6B Mo1B C7B C1B -145.0(3) . . . . ? C5B Mo1B C7B C1B -123.57(19) . . . . ? C3B Mo1B C7B C1B -55.80(18) . . . . ? Cl3 Mo1B C7B C1B 125.89(16) . . . . ? Cl2 Mo1B C7B C1B -166.13(15) . . . . ? Cl1 Mo1B C7B C1B 45.57(19) . . . . ? C4B Mo1B C7B C6B 53.26(18) . . . . ? C2B Mo1B C7B C6B 120.29(19) . . . . ? C1B Mo1B C7B C6B 145.0(3) . . . . ? C5B Mo1B C7B C6B 21.48(17) . . . . ? C3B Mo1B C7B C6B 89.25(18) . . . . ? Cl3 Mo1B C7B C6B -89.06(17) . . . . ? Cl2 Mo1B C7B C6B -21.1(3) . . . . ? Cl1 Mo1B C7B C6B -169.38(14) . . . . ? C7B C1B C8B C9B 49.2(4) . . . . ? C2B C1B C8B C9B -128.6(3) . . . . ? Mo1B C1B C8B C9B -39.1(4) . . . . ? C7B C1B C8B C10B 169.8(3) . . . . ? C2B C1B C8B C10B -8.1(4) . . . . ? Mo1B C1B C8B C10B 81.4(4) . . . . ? C7B C1B C8B C11B -72.1(4) . . . . ? C2B C1B C8B C11B 110.0(3) . . . . ? Mo1B C1B C8B C11B -160.5(3) . . . . ? C4B C3B C12B C13B 154.0(6) . . . . ? C2B C3B C12B C13B -31.6(6) . . . . ? Mo1B C3B C12B C13B -118.6(6) . . . . ? C4B C3B C12B C15B -81.3(4) . . . . ? C2B C3B C12B C15B 93.0(4) . . . . ? Mo1B C3B C12B C15B 6.0(5) . . . . ? C4B C3B C12B C14B 34.5(5) . . . . ? C2B C3B C12B C14B -151.1(5) . . . . ? Mo1B C3B C12B C14B 121.8(5) . . . . ? C6B C5B C16B C18B -174.6(3) . . . . ? C4B C5B C16B C18B 3.8(4) . . . . ? Mo1B C5B C16B C18B -86.1(4) . . . . ? C6B C5B C16B C19B 66.3(4) . . . . ? C4B C5B C16B C19B -115.3(3) . . . . ? Mo1B C5B C16B C19B 154.8(3) . . . . ? C6B C5B C16B C17B -52.4(4) . . . . ? C4B C5B C16B C17B 125.9(3) . . . . ? Mo1B C5B C16B C17B 36.1(4) . . . . ? C21 C21 C22 C23 -179.5(5) 2_875 . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 1.529 _refine_diff_density_min -0.730 _refine_diff_density_rms 0.085 #========================================================================== data_tam1665 _database_code_depnum_ccdc_archive 'CCDC 224067' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H72 Cl3 F6 Mo2 O P' _chemical_formula_weight 1036.20 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 10.434(1) _cell_length_b 11.383(1) _cell_length_c 11.741(1) _cell_angle_alpha 96.29(1) _cell_angle_beta 99.85(1) _cell_angle_gamma 117.96(1) _cell_volume 1184.35(18) _cell_formula_units_Z 1 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 0.786 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8912 _exptl_absorpt_correction_T_max 0.9255 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12640 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 27.85 _reflns_number_total 7965 _reflns_number_gt 7205 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinwoski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0515P)^2^+1.7214P] 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 'refined as riding atoms' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0024(8) _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 0.00(5) _refine_ls_number_reflns 7965 _refine_ls_number_parameters 517 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1111 _refine_ls_wR_factor_gt 0.1059 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _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 Mo1A Mo 0.48900(4) 0.21978(4) 0.49260(3) 0.02412(14) Uani 1 1 d . . . Mo1B Mo 0.47071(4) 0.12794(4) 0.23096(3) 0.02409(14) Uani 1 1 d . . . Cl1 Cl 0.36148(18) -0.01435(14) 0.36980(13) 0.0366(4) Uani 1 1 d . . . Cl2 Cl 0.37830(19) 0.27260(17) 0.31667(12) 0.0371(4) Uani 1 1 d . . . Cl3 Cl 0.69472(16) 0.25996(17) 0.39790(13) 0.0378(4) Uani 1 1 d . . . C1A C 0.5503(8) 0.4252(6) 0.6108(5) 0.0272(14) Uani 1 1 d . . . C2A C 0.3945(7) 0.3298(7) 0.5895(5) 0.0269(14) Uani 1 1 d . . . H2A H 0.3305 0.3645 0.5626 0.032 Uiso 1 1 calc R . . C3A C 0.3174(8) 0.1928(7) 0.6010(6) 0.0319(16) Uani 1 1 d . . . C4A C 0.3861(8) 0.1140(7) 0.6303(5) 0.0306(15) Uani 1 1 d . . . H4A H 0.3170 0.0213 0.6271 0.037 Uiso 1 1 calc R . . C5A C 0.5381(9) 0.1482(7) 0.6631(5) 0.0295(14) Uani 1 1 d . . . C6A C 0.6573(8) 0.2715(7) 0.6658(6) 0.0312(15) Uani 1 1 d . . . H6A H 0.7518 0.2761 0.6868 0.037 Uiso 1 1 calc R . . C7A C 0.6654(7) 0.3943(7) 0.6427(5) 0.0270(14) Uani 1 1 d . . . H7A H 0.7638 0.4668 0.6500 0.032 Uiso 1 1 calc R . . C8A C 0.5980(8) 0.5714(6) 0.5924(6) 0.0376(14) Uani 1 1 d . . . C9A C 0.4705(9) 0.5845(8) 0.5192(7) 0.046(2) Uani 1 1 d . . . H9A1 H 0.5090 0.6783 0.5088 0.069 Uiso 1 1 calc R . . H9A2 H 0.3905 0.5612 0.5605 0.069 Uiso 1 1 calc R . . H9A3 H 0.4304 0.5222 0.4414 0.069 Uiso 1 1 calc R . . C10A C 0.6468(11) 0.6591(8) 0.7171(7) 0.065(3) Uani 1 1 d . . . H10A H 0.7398 0.6663 0.7611 0.098 Uiso 1 1 calc R . . H10B H 0.5681 0.6169 0.7585 0.098 Uiso 1 1 calc R . . H10C H 0.6637 0.7503 0.7114 0.098 Uiso 1 1 calc R . . C11A C 0.7256(10) 0.6241(10) 0.5312(10) 0.073(3) Uani 1 1 d . . . H11A H 0.7524 0.7166 0.5217 0.110 Uiso 1 1 calc R . . H11B H 0.6935 0.5642 0.4532 0.110 Uiso 1 1 calc R . . H11C H 0.8129 0.6253 0.5794 0.110 Uiso 1 1 calc R . . C12A C 0.1430(7) 0.1218(7) 0.5733(6) 0.0400(15) Uani 1 1 d . . . C13A C 0.1108(10) 0.1295(14) 0.6969(8) 0.084(3) Uani 1 1 d . . . H13A H 0.1556 0.2252 0.7369 0.126 Uiso 1 1 calc R . . H13B H 0.1543 0.0851 0.7442 0.126 Uiso 1 1 calc R . . H13C H 0.0022 0.0831 0.6879 0.126 Uiso 1 1 calc R . . C14A C 0.0762(8) 0.1906(9) 0.5005(7) 0.055(2) Uani 1 1 d . . . H14A H 0.1064 0.1952 0.4258 0.083 Uiso 1 1 calc R . . H14B H 0.1123 0.2831 0.5447 0.083 Uiso 1 1 calc R . . H14C H -0.0335 0.1382 0.4837 0.083 Uiso 1 1 calc R . . C15A C 0.0668(10) -0.0266(8) 0.5087(12) 0.091(4) Uani 1 1 d . . . H15A H -0.0384 -0.0579 0.4706 0.137 Uiso 1 1 calc R . . H15B H 0.0716 -0.0823 0.5654 0.137 Uiso 1 1 calc R . . H15C H 0.1180 -0.0350 0.4483 0.137 Uiso 1 1 calc R . . C16A C 0.5725(9) 0.0322(7) 0.6890(6) 0.0408(16) Uani 1 1 d . . . C17A C 0.6627(17) 0.0793(12) 0.8177(8) 0.104(5) Uani 1 1 d . . . H17A H 0.6026 0.0910 0.8689 0.156 Uiso 1 1 calc R . . H17B H 0.7546 0.1664 0.8278 0.156 Uiso 1 1 calc R . . H17C H 0.6887 0.0110 0.8392 0.156 Uiso 1 1 calc R . . C18A C 0.4356(12) -0.1043(9) 0.6714(10) 0.074(3) Uani 1 1 d . . . H18A H 0.4657 -0.1723 0.6844 0.111 Uiso 1 1 calc R . . H18B H 0.3733 -0.1303 0.5904 0.111 Uiso 1 1 calc R . . H18C H 0.3781 -0.0995 0.7279 0.111 Uiso 1 1 calc R . . C19A C 0.6677(10) 0.0135(9) 0.6100(8) 0.056(2) Uani 1 1 d . . . H19A H 0.6844 -0.0615 0.6266 0.084 Uiso 1 1 calc R . . H19B H 0.7645 0.0977 0.6266 0.084 Uiso 1 1 calc R . . H19C H 0.6149 -0.0077 0.5266 0.084 Uiso 1 1 calc R . . C1B C 0.4946(8) 0.2340(6) 0.0720(5) 0.0270(13) Uani 1 1 d . . . C2B C 0.3436(8) 0.1318(7) 0.0573(5) 0.0315(16) Uani 1 1 d . . . H2B H 0.2734 0.1619 0.0374 0.038 Uiso 1 1 calc R . . C3B C 0.2769(8) -0.0063(7) 0.0664(6) 0.0323(16) Uani 1 1 d . . . C4B C 0.3558(8) -0.0744(7) 0.1000(6) 0.0321(16) Uani 1 1 d . . . H4B H 0.2931 -0.1661 0.1044 0.038 Uiso 1 1 calc R . . C5B C 0.5124(8) -0.0316(7) 0.1287(6) 0.0311(15) Uani 1 1 d . . . C6B C 0.6260(8) 0.1006(7) 0.1339(5) 0.0285(14) Uani 1 1 d . . . H6B H 0.7247 0.1147 0.1584 0.034 Uiso 1 1 calc R . . C7B C 0.6202(8) 0.2175(7) 0.1091(6) 0.0294(14) Uani 1 1 d . . . H7B H 0.7148 0.2964 0.1189 0.035 Uiso 1 1 calc R . . C8B C 0.5317(8) 0.3784(7) 0.0532(6) 0.0353(14) Uani 1 1 d . . . C9B C 0.5891(11) 0.3920(8) -0.0596(7) 0.059(2) Uani 1 1 d . . . H9B1 H 0.5199 0.3109 -0.1223 0.088 Uiso 1 1 calc R . . H9B2 H 0.6888 0.4007 -0.0429 0.088 Uiso 1 1 calc R . . H9B3 H 0.5952 0.4731 -0.0853 0.088 Uiso 1 1 calc R . . C10B C 0.6528(9) 0.4914(7) 0.1578(7) 0.0462(17) Uani 1 1 d . . . H10D H 0.6751 0.5806 0.1412 0.069 Uiso 1 1 calc R . . H10E H 0.7441 0.4844 0.1692 0.069 Uiso 1 1 calc R . . H10F H 0.6166 0.4813 0.2298 0.069 Uiso 1 1 calc R . . C11B C 0.3946(9) 0.3953(8) 0.0336(7) 0.0490(18) Uani 1 1 d . . . H11D H 0.4229 0.4874 0.0219 0.074 Uiso 1 1 calc R . . H11E H 0.3531 0.3813 0.1030 0.074 Uiso 1 1 calc R . . H11F H 0.3190 0.3282 -0.0367 0.074 Uiso 1 1 calc R . . C12B C 0.1034(7) -0.0847(7) 0.0453(6) 0.0416(16) Uani 1 1 d . . . C13B C 0.0525(10) -0.0069(10) 0.1293(11) 0.080(3) Uani 1 1 d . . . H13D H 0.1030 0.0899 0.1267 0.120 Uiso 1 1 calc R . . H13E H 0.0792 -0.0164 0.2106 0.120 Uiso 1 1 calc R . . H13F H -0.0563 -0.0455 0.1031 0.120 Uiso 1 1 calc R . . C14B C 0.0436(9) -0.2265(8) 0.0703(8) 0.062(2) Uani 1 1 d . . . H14D H -0.0663 -0.2752 0.0466 0.092 Uiso 1 1 calc R . . H14E H 0.0779 -0.2196 0.1551 0.092 Uiso 1 1 calc R . . H14F H 0.0805 -0.2764 0.0252 0.092 Uiso 1 1 calc R . . C15B C 0.0369(11) -0.0971(11) -0.0811(8) 0.084(3) Uani 1 1 d . . . H15D H 0.0610 -0.1543 -0.1319 0.125 Uiso 1 1 calc R . . H15E H 0.0782 -0.0064 -0.0994 0.125 Uiso 1 1 calc R . . H15F H -0.0722 -0.1389 -0.0954 0.125 Uiso 1 1 calc R . . C16B C 0.5599(7) -0.1362(6) 0.1614(5) 0.0341(13) Uani 1 1 d . . . C17B C 0.4355(10) -0.2623(8) 0.1872(8) 0.053(2) Uani 1 1 d . . . H17D H 0.4740 -0.3223 0.2101 0.079 Uiso 1 1 calc R . . H17E H 0.3518 -0.3109 0.1162 0.079 Uiso 1 1 calc R . . H17F H 0.4005 -0.2347 0.2520 0.079 Uiso 1 1 calc R . . C18B C 0.6010(8) -0.1811(7) 0.0506(6) 0.0426(16) Uani 1 1 d . . . H18D H 0.6358 -0.2457 0.0659 0.064 Uiso 1 1 calc R . . H18E H 0.6809 -0.1011 0.0325 0.064 Uiso 1 1 calc R . . H18F H 0.5125 -0.2249 -0.0168 0.064 Uiso 1 1 calc R . . C19B C 0.6988(10) -0.0720(8) 0.2658(7) 0.056(2) Uani 1 1 d . . . H19D H 0.6821 -0.0254 0.3321 0.085 Uiso 1 1 calc R . . H19E H 0.7858 -0.0061 0.2419 0.085 Uiso 1 1 calc R . . H19F H 0.7175 -0.1433 0.2903 0.085 Uiso 1 1 calc R . . P P 1.1229(2) 0.5427(3) 0.7740(2) 0.0592(6) Uani 1 1 d . . . F1 F 0.9904(7) 0.5262(8) 0.8304(6) 0.103(2) Uani 1 1 d . . . F2 F 1.0100(7) 0.4230(10) 0.6708(9) 0.178(5) Uani 1 1 d . . . F3 F 1.2463(8) 0.5645(11) 0.7113(9) 0.189(5) Uani 1 1 d . . . F4 F 1.2302(9) 0.6699(14) 0.8683(11) 0.230(8) Uani 1 1 d . . . F5 F 1.0795(16) 0.6331(14) 0.7039(12) 0.210(6) Uani 1 1 d . . . F6 F 1.156(2) 0.4567(19) 0.8398(16) 0.288(10) Uani 1 1 d . . . O20 O 1.0103(9) 0.4516(10) 0.2392(6) 0.106(3) Uani 1 1 d . . . C21 C 1.0756(12) 0.5151(14) 0.3640(10) 0.094(4) Uani 1 1 d . . . H21A H 1.1860 0.5559 0.3821 0.113 Uiso 1 1 calc R . . H21B H 1.0366 0.4459 0.4121 0.113 Uiso 1 1 calc R . . C22 C 1.0362(13) 0.6225(12) 0.3933(10) 0.094(3) Uani 1 1 d . . . H22A H 1.0893 0.6982 0.3559 0.140 Uiso 1 1 calc R . . H22B H 1.0656 0.6558 0.4794 0.140 Uiso 1 1 calc R . . H22C H 0.9278 0.5844 0.3640 0.140 Uiso 1 1 calc R . . C23 C 1.0716(13) 0.3885(14) 0.1896(12) 0.102(4) Uani 1 1 d . . . H23A H 1.0658 0.3165 0.2323 0.123 Uiso 1 1 calc R . . H23B H 1.1792 0.4547 0.2006 0.123 Uiso 1 1 calc R . . C24 C 1.0048(13) 0.3260(13) 0.0633(10) 0.089(3) Uani 1 1 d . . . H24A H 0.9088 0.2426 0.0529 0.133 Uiso 1 1 calc R . . H24B H 1.0728 0.3037 0.0302 0.133 Uiso 1 1 calc R . . H24C H 0.9880 0.3900 0.0222 0.133 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 Mo1A 0.0239(3) 0.0227(3) 0.0216(3) 0.0016(2) 0.0060(2) 0.0089(2) Mo1B 0.0233(3) 0.0245(3) 0.0217(3) 0.0020(2) 0.0059(2) 0.0103(2) Cl1 0.0466(9) 0.0245(7) 0.0268(7) 0.0013(6) 0.0132(6) 0.0081(7) Cl2 0.0516(10) 0.0466(9) 0.0259(7) 0.0060(6) 0.0106(7) 0.0346(8) Cl3 0.0237(7) 0.0493(9) 0.0275(7) -0.0019(7) 0.0058(6) 0.0105(7) C1A 0.033(4) 0.023(3) 0.020(3) -0.001(2) 0.002(3) 0.012(3) C2A 0.024(3) 0.030(3) 0.026(3) -0.002(3) 0.005(3) 0.015(3) C3A 0.035(4) 0.031(4) 0.025(3) 0.005(3) 0.018(3) 0.009(3) C4A 0.037(4) 0.027(3) 0.021(3) 0.006(2) 0.013(3) 0.009(3) C5A 0.039(4) 0.032(4) 0.020(3) 0.008(3) 0.011(3) 0.019(3) C6A 0.038(4) 0.035(4) 0.022(3) 0.000(3) 0.004(3) 0.022(3) C7A 0.025(3) 0.027(3) 0.021(3) 0.000(2) -0.001(2) 0.010(3) C8A 0.040(4) 0.028(3) 0.040(3) 0.005(3) 0.004(3) 0.015(3) C9A 0.049(5) 0.033(4) 0.047(4) 0.002(3) -0.005(3) 0.020(4) C10A 0.088(6) 0.033(4) 0.048(4) -0.011(3) -0.023(4) 0.027(4) C11A 0.051(5) 0.067(6) 0.117(8) 0.053(6) 0.036(5) 0.029(5) C12A 0.031(3) 0.042(4) 0.042(4) 0.009(3) 0.015(3) 0.012(3) C13A 0.045(5) 0.160(11) 0.058(5) 0.043(6) 0.030(4) 0.050(6) C14A 0.027(4) 0.063(5) 0.059(5) 0.017(4) 0.004(3) 0.011(3) C15A 0.034(4) 0.033(4) 0.176(12) -0.006(6) 0.011(6) 0.003(3) C16A 0.061(5) 0.036(4) 0.033(3) 0.014(3) 0.014(3) 0.028(3) C17A 0.203(14) 0.090(8) 0.042(5) 0.012(5) -0.006(6) 0.104(9) C18A 0.082(7) 0.043(5) 0.129(9) 0.044(5) 0.059(7) 0.039(5) C19A 0.061(5) 0.058(5) 0.073(5) 0.029(4) 0.030(4) 0.042(4) C1B 0.032(4) 0.027(3) 0.021(3) 0.003(2) 0.006(3) 0.014(3) C2B 0.029(4) 0.044(4) 0.019(3) -0.001(3) 0.002(3) 0.019(3) C3B 0.033(4) 0.032(4) 0.024(3) -0.003(3) 0.003(3) 0.014(3) C4B 0.035(4) 0.029(3) 0.024(3) -0.002(3) 0.005(3) 0.012(3) C5B 0.041(4) 0.029(3) 0.024(3) -0.004(3) 0.005(3) 0.020(3) C6B 0.032(4) 0.034(4) 0.024(3) 0.005(3) 0.013(3) 0.020(3) C7B 0.025(3) 0.031(3) 0.028(3) 0.005(3) 0.011(3) 0.010(3) C8B 0.039(4) 0.034(3) 0.034(3) 0.008(3) 0.009(3) 0.019(3) C9B 0.098(7) 0.054(5) 0.048(4) 0.030(4) 0.038(5) 0.047(5) C10B 0.048(4) 0.037(4) 0.050(4) 0.010(3) 0.004(3) 0.022(3) C11B 0.057(5) 0.044(4) 0.051(4) 0.008(3) 0.005(4) 0.033(4) C12B 0.025(3) 0.038(3) 0.048(4) 0.001(3) 0.002(3) 0.008(3) C13B 0.043(5) 0.067(6) 0.119(9) -0.003(6) 0.026(5) 0.022(4) C14B 0.040(4) 0.055(5) 0.074(6) 0.017(4) 0.014(4) 0.010(4) C15B 0.048(5) 0.082(7) 0.059(5) 0.016(5) -0.012(4) -0.008(5) C16B 0.040(3) 0.033(3) 0.033(3) 0.007(3) 0.012(3) 0.020(3) C17B 0.066(6) 0.043(5) 0.061(5) 0.018(4) 0.029(5) 0.031(4) C18B 0.050(4) 0.041(4) 0.047(4) 0.008(3) 0.019(3) 0.028(3) C19B 0.073(6) 0.052(4) 0.047(4) 0.001(3) -0.008(4) 0.043(4) P 0.0418(11) 0.0686(14) 0.0521(12) 0.0023(11) 0.0103(9) 0.0184(10) F1 0.067(4) 0.124(5) 0.096(5) -0.008(4) 0.032(3) 0.033(4) F2 0.062(4) 0.172(8) 0.201(9) -0.110(7) 0.027(5) 0.013(5) F3 0.071(5) 0.202(9) 0.207(9) -0.057(8) 0.084(6) 0.005(5) F4 0.070(5) 0.281(14) 0.218(11) -0.159(11) -0.037(6) 0.060(7) F5 0.280(16) 0.247(14) 0.212(12) 0.145(11) 0.104(11) 0.183(13) F6 0.39(2) 0.39(2) 0.36(2) 0.301(19) 0.210(19) 0.32(2) O20 0.083(5) 0.172(8) 0.068(5) -0.004(5) 0.011(4) 0.077(6) C21 0.052(6) 0.137(11) 0.081(7) 0.017(7) 0.005(5) 0.043(7) C22 0.095(8) 0.100(9) 0.062(6) 0.007(6) 0.005(6) 0.038(7) C23 0.061(7) 0.110(9) 0.112(10) -0.005(8) 0.004(6) 0.037(7) C24 0.073(7) 0.113(9) 0.091(8) 0.022(7) 0.029(6) 0.051(7) _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 Mo1A C4A 2.241(6) . ? Mo1A C2A 2.251(6) . ? Mo1A C6A 2.261(7) . ? Mo1A C7A 2.266(6) . ? Mo1A C3A 2.295(6) . ? Mo1A C5A 2.309(7) . ? Mo1A C1A 2.321(6) . ? Mo1A Cl3 2.4617(15) . ? Mo1A Cl2 2.4637(16) . ? Mo1A Cl1 2.4755(15) . ? Mo1A Mo1B 3.0781(6) . ? Mo1B C6B 2.247(6) . ? Mo1B C2B 2.251(7) . ? Mo1B C4B 2.261(6) . ? Mo1B C7B 2.261(6) . ? Mo1B C3B 2.297(6) . ? Mo1B C1B 2.318(6) . ? Mo1B C5B 2.318(6) . ? Mo1B Cl3 2.4611(16) . ? Mo1B Cl1 2.4623(16) . ? Mo1B Cl2 2.4722(15) . ? C1A C7A 1.407(9) . ? C1A C2A 1.425(9) . ? C1A C8A 1.550(9) . ? C2A C3A 1.416(10) . ? C3A C4A 1.422(10) . ? C3A C12A 1.559(9) . ? C4A C5A 1.413(10) . ? C5A C6A 1.363(10) . ? C5A C16A 1.568(9) . ? C6A C7A 1.419(10) . ? C8A C11A 1.523(11) . ? C8A C10A 1.532(9) . ? C8A C9A 1.534(10) . ? C12A C14A 1.512(11) . ? C12A C15A 1.521(10) . ? C12A C13A 1.547(10) . ? C16A C18A 1.499(11) . ? C16A C17A 1.522(11) . ? C16A C19A 1.537(10) . ? C1B C7B 1.413(9) . ? C1B C2B 1.417(9) . ? C1B C8B 1.553(9) . ? C2B C3B 1.415(10) . ? C3B C4B 1.410(10) . ? C3B C12B 1.555(9) . ? C4B C5B 1.432(10) . ? C5B C6B 1.399(10) . ? C5B C16B 1.550(9) . ? C6B C7B 1.419(10) . ? C8B C11B 1.514(10) . ? C8B C9B 1.537(9) . ? C8B C10B 1.536(9) . ? C12B C15B 1.489(11) . ? C12B C14B 1.518(11) . ? C12B C13B 1.571(11) . ? C16B C17B 1.523(10) . ? C16B C19B 1.529(9) . ? C16B C18B 1.545(8) . ? P F6 1.436(10) . ? P F4 1.510(8) . ? P F3 1.525(7) . ? P F2 1.535(7) . ? P F1 1.575(6) . ? P F5 1.561(11) . ? O20 C23 1.315(14) . ? O20 C21 1.449(12) . ? C21 C22 1.487(15) . ? C23 C24 1.464(15) . ? 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 C4A Mo1A C2A 68.2(3) . . ? C4A Mo1A C6A 66.4(3) . . ? C2A Mo1A C6A 87.6(2) . . ? C4A Mo1A C7A 87.6(2) . . ? C2A Mo1A C7A 67.3(2) . . ? C6A Mo1A C7A 36.5(2) . . ? C4A Mo1A C3A 36.5(3) . . ? C2A Mo1A C3A 36.3(2) . . ? C6A Mo1A C3A 87.4(3) . . ? C7A Mo1A C3A 87.9(2) . . ? C4A Mo1A C5A 36.1(3) . . ? C2A Mo1A C5A 88.5(2) . . ? C6A Mo1A C5A 34.7(2) . . ? C7A Mo1A C5A 67.3(2) . . ? C3A Mo1A C5A 68.4(3) . . ? C4A Mo1A C1A 88.6(2) . . ? C2A Mo1A C1A 36.3(2) . . ? C6A Mo1A C1A 67.9(2) . . ? C7A Mo1A C1A 35.7(2) . . ? C3A Mo1A C1A 68.4(2) . . ? C5A Mo1A C1A 88.4(2) . . ? C4A Mo1A Cl3 140.2(2) . . ? C2A Mo1A Cl3 142.03(18) . . ? C6A Mo1A Cl3 86.23(18) . . ? C7A Mo1A Cl3 86.27(17) . . ? C3A Mo1A Cl3 173.51(18) . . ? C5A Mo1A Cl3 106.62(18) . . ? C1A Mo1A Cl3 107.97(17) . . ? C4A Mo1A Cl2 130.8(2) . . ? C2A Mo1A Cl2 83.95(18) . . ? C6A Mo1A Cl2 154.53(19) . . ? C7A Mo1A Cl2 118.73(18) . . ? C3A Mo1A Cl2 99.6(2) . . ? C5A Mo1A Cl2 166.96(19) . . ? C1A Mo1A Cl2 91.74(16) . . ? Cl3 Mo1A Cl2 85.74(6) . . ? C4A Mo1A Cl1 83.80(17) . . ? C2A Mo1A Cl1 129.86(17) . . ? C6A Mo1A Cl1 118.78(18) . . ? C7A Mo1A Cl1 154.46(18) . . ? C3A Mo1A Cl1 99.03(17) . . ? C5A Mo1A Cl1 92.28(16) . . ? C1A Mo1A Cl1 166.14(17) . . ? Cl3 Mo1A Cl1 85.11(5) . . ? Cl2 Mo1A Cl1 84.53(6) . . ? C4A Mo1A Mo1B 134.87(16) . . ? C2A Mo1A Mo1B 135.20(17) . . ? C6A Mo1A Mo1B 134.34(17) . . ? C7A Mo1A Mo1B 134.25(17) . . ? C3A Mo1A Mo1B 135.14(17) . . ? C5A Mo1A Mo1B 133.90(15) . . ? C1A Mo1A Mo1B 134.18(16) . . ? Cl3 Mo1A Mo1B 51.29(4) . . ? Cl2 Mo1A Mo1B 51.54(3) . . ? Cl1 Mo1A Mo1B 51.25(4) . . ? C6B Mo1B C2B 88.0(2) . . ? C6B Mo1B C4B 67.4(2) . . ? C2B Mo1B C4B 67.6(3) . . ? C6B Mo1B C7B 36.7(2) . . ? C2B Mo1B C7B 67.5(3) . . ? C4B Mo1B C7B 88.1(2) . . ? C6B Mo1B C3B 88.3(2) . . ? C2B Mo1B C3B 36.2(3) . . ? C4B Mo1B C3B 36.0(3) . . ? C7B Mo1B C3B 88.5(2) . . ? C6B Mo1B C1B 68.3(2) . . ? C2B Mo1B C1B 36.1(2) . . ? C4B Mo1B C1B 88.3(2) . . ? C7B Mo1B C1B 35.9(2) . . ? C3B Mo1B C1B 68.4(2) . . ? C6B Mo1B C5B 35.6(2) . . ? C2B Mo1B C5B 88.5(2) . . ? C4B Mo1B C5B 36.4(2) . . ? C7B Mo1B C5B 68.2(3) . . ? C3B Mo1B C5B 68.5(2) . . ? C1B Mo1B C5B 88.9(2) . . ? C6B Mo1B Cl3 85.30(17) . . ? C2B Mo1B Cl3 145.36(19) . . ? C4B Mo1B Cl3 138.2(2) . . ? C7B Mo1B Cl3 87.71(17) . . ? C3B Mo1B Cl3 173.25(18) . . ? C1B Mo1B Cl3 111.06(17) . . ? C5B Mo1B Cl3 104.84(18) . . ? C6B Mo1B Cl1 122.30(18) . . ? C2B Mo1B Cl1 126.09(19) . . ? C4B Mo1B Cl1 83.58(18) . . ? C7B Mo1B Cl1 158.56(19) . . ? C3B Mo1B Cl1 96.14(19) . . ? C1B Mo1B Cl1 161.97(17) . . ? C5B Mo1B Cl1 93.98(18) . . ? Cl3 Mo1B Cl1 85.41(6) . . ? C6B Mo1B Cl2 150.63(18) . . ? C2B Mo1B Cl2 83.84(17) . . ? C4B Mo1B Cl2 133.05(19) . . ? C7B Mo1B Cl2 115.06(19) . . ? C3B Mo1B Cl2 101.10(18) . . ? C1B Mo1B Cl2 89.23(16) . . ? C5B Mo1B Cl2 169.38(18) . . ? Cl3 Mo1B Cl2 85.57(5) . . ? Cl1 Mo1B Cl2 84.63(5) . . ? C6B Mo1B Mo1A 134.67(17) . . ? C2B Mo1B Mo1A 134.35(17) . . ? C4B Mo1B Mo1A 135.17(18) . . ? C7B Mo1B Mo1A 134.07(16) . . ? C3B Mo1B Mo1A 134.20(17) . . ? C1B Mo1B Mo1A 133.55(15) . . ? C5B Mo1B Mo1A 134.45(17) . . ? Cl3 Mo1B Mo1A 51.31(4) . . ? Cl1 Mo1B Mo1A 51.63(3) . . ? Cl2 Mo1B Mo1A 51.30(4) . . ? Mo1B Cl1 Mo1A 77.12(4) . . ? Mo1A Cl2 Mo1B 77.16(5) . . ? Mo1B Cl3 Mo1A 77.41(5) . . ? C7A C1A C2A 124.3(6) . . ? C7A C1A C8A 117.0(6) . . ? C2A C1A C8A 118.7(6) . . ? C7A C1A Mo1A 70.0(3) . . ? C2A C1A Mo1A 69.2(3) . . ? C8A C1A Mo1A 135.7(4) . . ? C3A C2A C1A 131.8(7) . . ? C3A C2A Mo1A 73.6(4) . . ? C1A C2A Mo1A 74.5(3) . . ? C2A C3A C4A 125.1(6) . . ? C2A C3A C12A 116.9(7) . . ? C4A C3A C12A 118.0(6) . . ? C2A C3A Mo1A 70.1(4) . . ? C4A C3A Mo1A 69.7(4) . . ? C12A C3A Mo1A 135.5(4) . . ? C3A C4A C5A 131.8(6) . . ? C3A C4A Mo1A 73.8(4) . . ? C5A C4A Mo1A 74.5(4) . . ? C6A C5A C4A 125.2(7) . . ? C6A C5A C16A 117.1(6) . . ? C4A C5A C16A 117.6(6) . . ? C6A C5A Mo1A 70.7(4) . . ? C4A C5A Mo1A 69.3(4) . . ? C16A C5A Mo1A 133.4(4) . . ? C5A C6A C7A 131.5(7) . . ? C5A C6A Mo1A 74.6(4) . . ? C7A C6A Mo1A 71.9(4) . . ? C1A C7A C6A 130.0(6) . . ? C1A C7A Mo1A 74.3(3) . . ? C6A C7A Mo1A 71.5(4) . . ? C11A C8A C10A 110.8(7) . . ? C11A C8A C9A 107.0(7) . . ? C10A C8A C9A 107.9(6) . . ? C11A C8A C1A 112.2(6) . . ? C10A C8A C1A 105.1(6) . . ? C9A C8A C1A 113.8(6) . . ? C14A C12A C15A 107.2(7) . . ? C14A C12A C13A 109.4(7) . . ? C15A C12A C13A 109.5(8) . . ? C14A C12A C3A 114.2(6) . . ? C15A C12A C3A 112.5(6) . . ? C13A C12A C3A 103.9(6) . . ? C18A C16A C17A 109.8(8) . . ? C18A C16A C19A 106.9(6) . . ? C17A C16A C19A 108.8(8) . . ? C18A C16A C5A 114.1(7) . . ? C17A C16A C5A 105.5(6) . . ? C19A C16A C5A 111.5(6) . . ? C7B C1B C2B 124.6(6) . . ? C7B C1B C8B 115.3(6) . . ? C2B C1B C8B 120.1(6) . . ? C7B C1B Mo1B 69.8(4) . . ? C2B C1B Mo1B 69.4(4) . . ? C8B C1B Mo1B 135.8(4) . . ? C3B C2B C1B 132.6(7) . . ? C3B C2B Mo1B 73.6(4) . . ? C1B C2B Mo1B 74.5(4) . . ? C2B C3B C4B 125.2(7) . . ? C2B C3B C12B 116.5(6) . . ? C4B C3B C12B 118.1(6) . . ? C2B C3B Mo1B 70.1(4) . . ? C4B C3B Mo1B 70.6(4) . . ? C12B C3B Mo1B 133.2(4) . . ? C3B C4B C5B 132.2(7) . . ? C3B C4B Mo1B 73.4(4) . . ? C5B C4B Mo1B 73.9(4) . . ? C6B C5B C4B 124.1(6) . . ? C6B C5B C16B 117.7(6) . . ? C4B C5B C16B 118.1(6) . . ? C6B C5B Mo1B 69.4(3) . . ? C4B C5B Mo1B 69.6(4) . . ? C16B C5B Mo1B 135.8(4) . . ? C5B C6B C7B 131.4(6) . . ? C5B C6B Mo1B 74.9(4) . . ? C7B C6B Mo1B 72.2(4) . . ? C1B C7B C6B 129.7(6) . . ? C1B C7B Mo1B 74.3(4) . . ? C6B C7B Mo1B 71.1(4) . . ? C11B C8B C9B 108.6(6) . . ? C11B C8B C10B 108.5(6) . . ? C9B C8B C10B 109.7(6) . . ? C11B C8B C1B 112.2(6) . . ? C9B C8B C1B 105.6(5) . . ? C10B C8B C1B 112.2(6) . . ? C15B C12B C14B 108.6(7) . . ? C15B C12B C3B 107.6(6) . . ? C14B C12B C3B 112.8(6) . . ? C15B C12B C13B 110.7(8) . . ? C14B C12B C13B 106.5(7) . . ? C3B C12B C13B 110.6(6) . . ? C17B C16B C19B 109.4(7) . . ? C17B C16B C18B 108.3(5) . . ? C19B C16B C18B 108.3(6) . . ? C17B C16B C5B 113.7(6) . . ? C19B C16B C5B 112.0(5) . . ? C18B C16B C5B 104.8(5) . . ? F6 P F4 93.0(10) . . ? F6 P F3 91.2(8) . . ? F4 P F3 90.8(5) . . ? F6 P F2 93.0(10) . . ? F4 P F2 174.0(9) . . ? F3 P F2 89.1(4) . . ? F6 P F1 93.8(7) . . ? F4 P F1 89.9(5) . . ? F3 P F1 174.8(7) . . ? F2 P F1 89.6(4) . . ? F6 P F5 177.2(8) . . ? F4 P F5 87.8(8) . . ? F3 P F5 91.5(7) . . ? F2 P F5 86.2(7) . . ? F1 P F5 83.5(6) . . ? C23 O20 C21 116.6(9) . . ? O20 C21 C22 108.9(9) . . ? O20 C23 C24 115.8(10) . . ? 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 C4A Mo1A Mo1B C6B -106.1(4) . . . . ? C2A Mo1A Mo1B C6B 148.9(3) . . . . ? C6A Mo1A Mo1B C6B -5.6(4) . . . . ? C7A Mo1A Mo1B C6B 46.3(3) . . . . ? C3A Mo1A Mo1B C6B -158.7(3) . . . . ? C5A Mo1A Mo1B C6B -54.7(4) . . . . ? C1A Mo1A Mo1B C6B 96.9(3) . . . . ? Cl3 Mo1A Mo1B C6B 20.1(3) . . . . ? Cl2 Mo1A Mo1B C6B 141.1(3) . . . . ? Cl1 Mo1A Mo1B C6B -100.1(3) . . . . ? C4A Mo1A Mo1B C2B 100.1(4) . . . . ? C2A Mo1A Mo1B C2B -4.9(4) . . . . ? C6A Mo1A Mo1B C2B -159.4(3) . . . . ? C7A Mo1A Mo1B C2B -107.5(4) . . . . ? C3A Mo1A Mo1B C2B 47.5(4) . . . . ? C5A Mo1A Mo1B C2B 151.5(3) . . . . ? C1A Mo1A Mo1B C2B -56.9(4) . . . . ? Cl3 Mo1A Mo1B C2B -133.7(3) . . . . ? Cl2 Mo1A Mo1B C2B -12.7(3) . . . . ? Cl1 Mo1A Mo1B C2B 106.1(3) . . . . ? C4A Mo1A Mo1B C4B -3.0(4) . . . . ? C2A Mo1A Mo1B C4B -108.0(4) . . . . ? C6A Mo1A Mo1B C4B 97.5(4) . . . . ? C7A Mo1A Mo1B C4B 149.5(3) . . . . ? C3A Mo1A Mo1B C4B -55.5(4) . . . . ? C5A Mo1A Mo1B C4B 48.5(4) . . . . ? C1A Mo1A Mo1B C4B -159.9(3) . . . . ? Cl3 Mo1A Mo1B C4B 123.2(3) . . . . ? Cl2 Mo1A Mo1B C4B -115.8(3) . . . . ? Cl1 Mo1A Mo1B C4B 3.0(3) . . . . ? C4A Mo1A Mo1B C7B -158.4(3) . . . . ? C2A Mo1A Mo1B C7B 96.6(4) . . . . ? C6A Mo1A Mo1B C7B -57.9(4) . . . . ? C7A Mo1A Mo1B C7B -5.9(4) . . . . ? C3A Mo1A Mo1B C7B 149.1(3) . . . . ? C5A Mo1A Mo1B C7B -106.9(4) . . . . ? C1A Mo1A Mo1B C7B 44.7(4) . . . . ? Cl3 Mo1A Mo1B C7B -32.2(3) . . . . ? Cl2 Mo1A Mo1B C7B 88.8(3) . . . . ? Cl1 Mo1A Mo1B C7B -152.4(3) . . . . ? C4A Mo1A Mo1B C3B 48.6(4) . . . . ? C2A Mo1A Mo1B C3B -56.4(4) . . . . ? C6A Mo1A Mo1B C3B 149.1(3) . . . . ? C7A Mo1A Mo1B C3B -159.0(3) . . . . ? C3A Mo1A Mo1B C3B -4.0(4) . . . . ? C5A Mo1A Mo1B C3B 100.0(4) . . . . ? C1A Mo1A Mo1B C3B -108.3(4) . . . . ? Cl3 Mo1A Mo1B C3B 174.8(3) . . . . ? Cl2 Mo1A Mo1B C3B -64.2(3) . . . . ? Cl1 Mo1A Mo1B C3B 54.6(3) . . . . ? C4A Mo1A Mo1B C1B 151.1(3) . . . . ? C2A Mo1A Mo1B C1B 46.1(3) . . . . ? C6A Mo1A Mo1B C1B -108.5(3) . . . . ? C7A Mo1A Mo1B C1B -56.5(3) . . . . ? C3A Mo1A Mo1B C1B 98.5(4) . . . . ? C5A Mo1A Mo1B C1B -157.5(3) . . . . ? C1A Mo1A Mo1B C1B -5.9(3) . . . . ? Cl3 Mo1A Mo1B C1B -82.7(2) . . . . ? Cl2 Mo1A Mo1B C1B 38.2(2) . . . . ? Cl1 Mo1A Mo1B C1B 157.0(2) . . . . ? C4A Mo1A Mo1B C5B -55.2(4) . . . . ? C2A Mo1A Mo1B C5B -160.2(3) . . . . ? C6A Mo1A Mo1B C5B 45.3(4) . . . . ? C7A Mo1A Mo1B C5B 97.2(4) . . . . ? C3A Mo1A Mo1B C5B -107.8(4) . . . . ? C5A Mo1A Mo1B C5B -3.8(4) . . . . ? C1A Mo1A Mo1B C5B 147.8(3) . . . . ? Cl3 Mo1A Mo1B C5B 71.0(3) . . . . ? Cl2 Mo1A Mo1B C5B -168.0(3) . . . . ? Cl1 Mo1A Mo1B C5B -49.3(3) . . . . ? C4A Mo1A Mo1B Cl3 -126.2(3) . . . . ? C2A Mo1A Mo1B Cl3 128.8(3) . . . . ? C6A Mo1A Mo1B Cl3 -25.7(3) . . . . ? C7A Mo1A Mo1B Cl3 26.2(3) . . . . ? C3A Mo1A Mo1B Cl3 -178.8(3) . . . . ? C5A Mo1A Mo1B Cl3 -74.8(3) . . . . ? C1A Mo1A Mo1B Cl3 76.9(2) . . . . ? Cl2 Mo1A Mo1B Cl3 121.00(8) . . . . ? Cl1 Mo1A Mo1B Cl3 -120.22(8) . . . . ? C4A Mo1A Mo1B Cl1 -6.0(3) . . . . ? C2A Mo1A Mo1B Cl1 -111.0(2) . . . . ? C6A Mo1A Mo1B Cl1 94.5(3) . . . . ? C7A Mo1A Mo1B Cl1 146.4(3) . . . . ? C3A Mo1A Mo1B Cl1 -58.6(3) . . . . ? C5A Mo1A Mo1B Cl1 45.4(3) . . . . ? C1A Mo1A Mo1B Cl1 -162.9(2) . . . . ? Cl3 Mo1A Mo1B Cl1 120.22(8) . . . . ? Cl2 Mo1A Mo1B Cl1 -118.78(8) . . . . ? C4A Mo1A Mo1B Cl2 112.8(3) . . . . ? C2A Mo1A Mo1B Cl2 7.8(2) . . . . ? C6A Mo1A Mo1B Cl2 -146.7(3) . . . . ? C7A Mo1A Mo1B Cl2 -94.8(3) . . . . ? C3A Mo1A Mo1B Cl2 60.2(3) . . . . ? C5A Mo1A Mo1B Cl2 164.2(3) . . . . ? C1A Mo1A Mo1B Cl2 -44.1(2) . . . . ? Cl3 Mo1A Mo1B Cl2 -121.00(8) . . . . ? Cl1 Mo1A Mo1B Cl2 118.78(8) . . . . ? C6B Mo1B Cl1 Mo1A 124.1(2) . . . . ? C2B Mo1B Cl1 Mo1A -121.7(2) . . . . ? C4B Mo1B Cl1 Mo1A -177.86(19) . . . . ? C7B Mo1B Cl1 Mo1A 114.3(5) . . . . ? C3B Mo1B Cl1 Mo1A -144.02(18) . . . . ? C1B Mo1B Cl1 Mo1A -114.0(5) . . . . ? C5B Mo1B Cl1 Mo1A 147.17(18) . . . . ? Cl3 Mo1B Cl1 Mo1A 42.58(5) . . . . ? Cl2 Mo1B Cl1 Mo1A -43.39(5) . . . . ? C4A Mo1A Cl1 Mo1B 175.7(2) . . . . ? C2A Mo1A Cl1 Mo1B 121.0(2) . . . . ? C6A Mo1A Cl1 Mo1B -125.6(2) . . . . ? C7A Mo1A Cl1 Mo1B -113.3(4) . . . . ? C3A Mo1A Cl1 Mo1B 142.5(2) . . . . ? C5A Mo1A Cl1 Mo1B -149.08(18) . . . . ? C1A Mo1A Cl1 Mo1B 118.5(7) . . . . ? Cl3 Mo1A Cl1 Mo1B -42.59(5) . . . . ? Cl2 Mo1A Cl1 Mo1B 43.59(5) . . . . ? C4A Mo1A Cl2 Mo1B -120.3(2) . . . . ? C2A Mo1A Cl2 Mo1B -174.48(17) . . . . ? C6A Mo1A Cl2 Mo1B 114.1(4) . . . . ? C7A Mo1A Cl2 Mo1B 125.51(19) . . . . ? C3A Mo1A Cl2 Mo1B -141.62(17) . . . . ? C5A Mo1A Cl2 Mo1B -119.7(7) . . . . ? C1A Mo1A Cl2 Mo1B 150.02(17) . . . . ? Cl3 Mo1A Cl2 Mo1B 42.12(5) . . . . ? Cl1 Mo1A Cl2 Mo1B -43.36(5) . . . . ? C6B Mo1B Cl2 Mo1A -114.4(3) . . . . ? C2B Mo1B Cl2 Mo1A 170.89(19) . . . . ? C4B Mo1B Cl2 Mo1A 119.7(3) . . . . ? C7B Mo1B Cl2 Mo1A -127.53(19) . . . . ? C3B Mo1B Cl2 Mo1A 138.87(19) . . . . ? C1B Mo1B Cl2 Mo1A -153.34(17) . . . . ? C5B Mo1B Cl2 Mo1A 126.6(10) . . . . ? Cl3 Mo1B Cl2 Mo1A -42.15(5) . . . . ? Cl1 Mo1B Cl2 Mo1A 43.64(5) . . . . ? C6B Mo1B Cl3 Mo1A -165.81(18) . . . . ? C2B Mo1B Cl3 Mo1A 114.6(3) . . . . ? C4B Mo1B Cl3 Mo1A -117.9(3) . . . . ? C7B Mo1B Cl3 Mo1A 157.50(19) . . . . ? C3B Mo1B Cl3 Mo1A -146.4(17) . . . . ? C1B Mo1B Cl3 Mo1A 129.61(17) . . . . ? C5B Mo1B Cl3 Mo1A -135.73(19) . . . . ? Cl1 Mo1B Cl3 Mo1A -42.82(5) . . . . ? Cl2 Mo1B Cl3 Mo1A 42.14(5) . . . . ? C4A Mo1A Cl3 Mo1B 116.8(3) . . . . ? C2A Mo1A Cl3 Mo1B -116.8(3) . . . . ? C6A Mo1A Cl3 Mo1B 161.89(18) . . . . ? C7A Mo1A Cl3 Mo1B -161.50(18) . . . . ? C3A Mo1A Cl3 Mo1B 172.4(18) . . . . ? C5A Mo1A Cl3 Mo1B 133.48(17) . . . . ? C1A Mo1A Cl3 Mo1B -132.76(17) . . . . ? Cl2 Mo1A Cl3 Mo1B -42.31(5) . . . . ? Cl1 Mo1A Cl3 Mo1B 42.56(5) . . . . ? C4A Mo1A C1A C7A 87.8(4) . . . . ? C2A Mo1A C1A C7A 141.3(6) . . . . ? C6A Mo1A C1A C7A 22.8(4) . . . . ? C3A Mo1A C1A C7A 119.0(4) . . . . ? C5A Mo1A C1A C7A 51.6(4) . . . . ? Cl3 Mo1A C1A C7A -55.3(4) . . . . ? Cl2 Mo1A C1A C7A -141.4(4) . . . . ? Cl1 Mo1A C1A C7A 144.5(6) . . . . ? Mo1B Mo1A C1A C7A -108.4(4) . . . . ? C4A Mo1A C1A C2A -53.5(4) . . . . ? C6A Mo1A C1A C2A -118.5(4) . . . . ? C7A Mo1A C1A C2A -141.3(6) . . . . ? C3A Mo1A C1A C2A -22.3(4) . . . . ? C5A Mo1A C1A C2A -89.6(4) . . . . ? Cl3 Mo1A C1A C2A 163.4(3) . . . . ? Cl2 Mo1A C1A C2A 77.3(4) . . . . ? Cl1 Mo1A C1A C2A 3.3(9) . . . . ? Mo1B Mo1A C1A C2A 110.4(4) . . . . ? C4A Mo1A C1A C8A -163.7(7) . . . . ? C2A Mo1A C1A C8A -110.2(8) . . . . ? C6A Mo1A C1A C8A 131.3(7) . . . . ? C7A Mo1A C1A C8A 108.6(8) . . . . ? C3A Mo1A C1A C8A -132.5(7) . . . . ? C5A Mo1A C1A C8A 160.2(7) . . . . ? Cl3 Mo1A C1A C8A 53.2(7) . . . . ? Cl2 Mo1A C1A C8A -32.9(6) . . . . ? Cl1 Mo1A C1A C8A -106.9(8) . . . . ? Mo1B Mo1A C1A C8A 0.2(8) . . . . ? C7A C1A C2A C3A 4.7(11) . . . . ? C8A C1A C2A C3A -178.2(6) . . . . ? Mo1A C1A C2A C3A 50.1(6) . . . . ? C7A C1A C2A Mo1A -45.4(6) . . . . ? C8A C1A C2A Mo1A 131.7(5) . . . . ? C4A Mo1A C2A C3A -23.3(4) . . . . ? C6A Mo1A C2A C3A -88.8(4) . . . . ? C7A Mo1A C2A C3A -120.1(5) . . . . ? C5A Mo1A C2A C3A -54.1(4) . . . . ? C1A Mo1A C2A C3A -143.4(6) . . . . ? Cl3 Mo1A C2A C3A -169.6(3) . . . . ? Cl2 Mo1A C2A C3A 115.3(4) . . . . ? Cl1 Mo1A C2A C3A 37.6(5) . . . . ? Mo1B Mo1A C2A C3A 109.2(4) . . . . ? C4A Mo1A C2A C1A 120.1(4) . . . . ? C6A Mo1A C2A C1A 54.6(4) . . . . ? C7A Mo1A C2A C1A 23.3(4) . . . . ? C3A Mo1A C2A C1A 143.4(6) . . . . ? C5A Mo1A C2A C1A 89.3(4) . . . . ? Cl3 Mo1A C2A C1A -26.2(5) . . . . ? Cl2 Mo1A C2A C1A -101.3(4) . . . . ? Cl1 Mo1A C2A C1A -179.0(3) . . . . ? Mo1B Mo1A C2A C1A -107.4(4) . . . . ? C1A C2A C3A C4A -5.3(11) . . . . ? Mo1A C2A C3A C4A 45.1(6) . . . . ? C1A C2A C3A C12A 177.8(6) . . . . ? Mo1A C2A C3A C12A -131.8(5) . . . . ? C1A C2A C3A Mo1A -50.5(6) . . . . ? C4A Mo1A C3A C2A 141.8(6) . . . . ? C6A Mo1A C3A C2A 89.6(4) . . . . ? C7A Mo1A C3A C2A 53.0(4) . . . . ? C5A Mo1A C3A C2A 119.4(4) . . . . ? C1A Mo1A C3A C2A 22.3(4) . . . . ? Cl3 Mo1A C3A C2A 79.1(19) . . . . ? Cl2 Mo1A C3A C2A -65.8(4) . . . . ? Cl1 Mo1A C3A C2A -151.7(4) . . . . ? Mo1B Mo1A C3A C2A -109.3(4) . . . . ? C2A Mo1A C3A C4A -141.8(6) . . . . ? C6A Mo1A C3A C4A -52.2(4) . . . . ? C7A Mo1A C3A C4A -88.8(4) . . . . ? C5A Mo1A C3A C4A -22.4(4) . . . . ? C1A Mo1A C3A C4A -119.5(4) . . . . ? Cl3 Mo1A C3A C4A -62.7(19) . . . . ? Cl2 Mo1A C3A C4A 152.4(4) . . . . ? Cl1 Mo1A C3A C4A 66.5(4) . . . . ? Mo1B Mo1A C3A C4A 108.9(4) . . . . ? C4A Mo1A C3A C12A -109.7(8) . . . . ? C2A Mo1A C3A C12A 108.5(9) . . . . ? C6A Mo1A C3A C12A -161.9(7) . . . . ? C7A Mo1A C3A C12A 161.6(7) . . . . ? C5A Mo1A C3A C12A -132.0(8) . . . . ? C1A Mo1A C3A C12A 130.8(8) . . . . ? Cl3 Mo1A C3A C12A -172.4(13) . . . . ? Cl2 Mo1A C3A C12A 42.8(7) . . . . ? Cl1 Mo1A C3A C12A -43.1(7) . . . . ? Mo1B Mo1A C3A C12A -0.8(9) . . . . ? C2A C3A C4A C5A 5.5(11) . . . . ? C12A C3A C4A C5A -177.6(6) . . . . ? Mo1A C3A C4A C5A 50.8(6) . . . . ? C2A C3A C4A Mo1A -45.3(6) . . . . ? C12A C3A C4A Mo1A 131.6(5) . . . . ? C2A Mo1A C4A C3A 23.2(4) . . . . ? C6A Mo1A C4A C3A 120.5(4) . . . . ? C7A Mo1A C4A C3A 89.7(4) . . . . ? C5A Mo1A C4A C3A 143.1(6) . . . . ? C1A Mo1A C4A C3A 54.0(4) . . . . ? Cl3 Mo1A C4A C3A 171.0(3) . . . . ? Cl2 Mo1A C4A C3A -37.1(5) . . . . ? Cl1 Mo1A C4A C3A -114.3(4) . . . . ? Mo1B Mo1A C4A C3A -109.7(4) . . . . ? C2A Mo1A C4A C5A -119.9(4) . . . . ? C6A Mo1A C4A C5A -22.7(4) . . . . ? C7A Mo1A C4A C5A -53.4(4) . . . . ? C3A Mo1A C4A C5A -143.1(6) . . . . ? C1A Mo1A C4A C5A -89.1(4) . . . . ? Cl3 Mo1A C4A C5A 27.8(5) . . . . ? Cl2 Mo1A C4A C5A 179.8(3) . . . . ? Cl1 Mo1A C4A C5A 102.5(4) . . . . ? Mo1B Mo1A C4A C5A 107.2(4) . . . . ? C3A C4A C5A C6A -4.9(11) . . . . ? Mo1A C4A C5A C6A 45.7(6) . . . . ? C3A C4A C5A C16A -179.8(6) . . . . ? Mo1A C4A C5A C16A -129.2(5) . . . . ? C3A C4A C5A Mo1A -50.6(6) . . . . ? C4A Mo1A C5A C6A -141.7(6) . . . . ? C2A Mo1A C5A C6A -88.1(4) . . . . ? C7A Mo1A C5A C6A -22.1(4) . . . . ? C3A Mo1A C5A C6A -119.1(4) . . . . ? C1A Mo1A C5A C6A -51.8(4) . . . . ? Cl3 Mo1A C5A C6A 56.5(4) . . . . ? Cl2 Mo1A C5A C6A -142.4(6) . . . . ? Cl1 Mo1A C5A C6A 142.1(4) . . . . ? Mo1B Mo1A C5A C6A 108.3(4) . . . . ? C2A Mo1A C5A C4A 53.6(4) . . . . ? C6A Mo1A C5A C4A 141.7(6) . . . . ? C7A Mo1A C5A C4A 119.6(4) . . . . ? C3A Mo1A C5A C4A 22.6(4) . . . . ? C1A Mo1A C5A C4A 89.9(4) . . . . ? Cl3 Mo1A C5A C4A -161.8(3) . . . . ? Cl2 Mo1A C5A C4A -0.7(9) . . . . ? Cl1 Mo1A C5A C4A -76.2(4) . . . . ? Mo1B Mo1A C5A C4A -110.0(4) . . . . ? C4A Mo1A C5A C16A 108.9(8) . . . . ? C2A Mo1A C5A C16A 162.5(7) . . . . ? C6A Mo1A C5A C16A -109.4(8) . . . . ? C7A Mo1A C5A C16A -131.5(7) . . . . ? C3A Mo1A C5A C16A 131.5(7) . . . . ? C1A Mo1A C5A C16A -161.2(7) . . . . ? Cl3 Mo1A C5A C16A -52.9(7) . . . . ? Cl2 Mo1A C5A C16A 108.2(8) . . . . ? Cl1 Mo1A C5A C16A 32.7(7) . . . . ? Mo1B Mo1A C5A C16A -1.1(8) . . . . ? C4A C5A C6A C7A 2.5(11) . . . . ? C16A C5A C6A C7A 177.4(6) . . . . ? Mo1A C5A C6A C7A 47.7(7) . . . . ? C4A C5A C6A Mo1A -45.2(6) . . . . ? C16A C5A C6A Mo1A 129.7(5) . . . . ? C4A Mo1A C6A C5A 23.5(4) . . . . ? C2A Mo1A C6A C5A 90.7(4) . . . . ? C7A Mo1A C6A C5A 144.4(6) . . . . ? C3A Mo1A C6A C5A 54.4(4) . . . . ? C1A Mo1A C6A C5A 122.1(4) . . . . ? Cl3 Mo1A C6A C5A -126.8(4) . . . . ? Cl2 Mo1A C6A C5A 161.4(3) . . . . ? Cl1 Mo1A C6A C5A -44.5(4) . . . . ? Mo1B Mo1A C6A C5A -107.0(4) . . . . ? C4A Mo1A C6A C7A -120.9(5) . . . . ? C2A Mo1A C6A C7A -53.7(4) . . . . ? C3A Mo1A C6A C7A -90.0(4) . . . . ? C5A Mo1A C6A C7A -144.4(6) . . . . ? C1A Mo1A C6A C7A -22.3(4) . . . . ? Cl3 Mo1A C6A C7A 88.8(4) . . . . ? Cl2 Mo1A C6A C7A 17.0(7) . . . . ? Cl1 Mo1A C6A C7A 171.1(3) . . . . ? Mo1B Mo1A C6A C7A 108.6(4) . . . . ? C2A C1A C7A C6A -3.2(11) . . . . ? C8A C1A C7A C6A 179.7(6) . . . . ? Mo1A C1A C7A C6A -48.3(6) . . . . ? C2A C1A C7A Mo1A 45.1(5) . . . . ? C8A C1A C7A Mo1A -132.0(5) . . . . ? C5A C6A C7A C1A 0.7(12) . . . . ? Mo1A C6A C7A C1A 49.2(6) . . . . ? C5A C6A C7A Mo1A -48.6(7) . . . . ? C4A Mo1A C7A C1A -91.0(4) . . . . ? C2A Mo1A C7A C1A -23.7(4) . . . . ? C6A Mo1A C7A C1A -142.9(6) . . . . ? C3A Mo1A C7A C1A -54.5(4) . . . . ? C5A Mo1A C7A C1A -121.9(4) . . . . ? Cl3 Mo1A C7A C1A 128.4(4) . . . . ? Cl2 Mo1A C7A C1A 45.3(4) . . . . ? Cl1 Mo1A C7A C1A -161.2(3) . . . . ? Mo1B Mo1A C7A C1A 108.2(4) . . . . ? C4A Mo1A C7A C6A 51.9(4) . . . . ? C2A Mo1A C7A C6A 119.3(5) . . . . ? C3A Mo1A C7A C6A 88.4(4) . . . . ? C5A Mo1A C7A C6A 21.0(4) . . . . ? C1A Mo1A C7A C6A 142.9(6) . . . . ? Cl3 Mo1A C7A C6A -88.7(4) . . . . ? Cl2 Mo1A C7A C6A -171.8(3) . . . . ? Cl1 Mo1A C7A C6A -18.2(7) . . . . ? Mo1B Mo1A C7A C6A -108.9(4) . . . . ? C7A C1A C8A C11A 38.8(8) . . . . ? C2A C1A C8A C11A -138.4(7) . . . . ? Mo1A C1A C8A C11A -49.6(9) . . . . ? C7A C1A C8A C10A -81.7(7) . . . . ? C2A C1A C8A C10A 101.0(7) . . . . ? Mo1A C1A C8A C10A -170.1(6) . . . . ? C7A C1A C8A C9A 160.5(6) . . . . ? C2A C1A C8A C9A -16.8(8) . . . . ? Mo1A C1A C8A C9A 72.0(8) . . . . ? C2A C3A C12A C14A 19.1(8) . . . . ? C4A C3A C12A C14A -158.1(6) . . . . ? Mo1A C3A C12A C14A -69.3(9) . . . . ? C2A C3A C12A C15A 141.5(8) . . . . ? C4A C3A C12A C15A -35.7(10) . . . . ? Mo1A C3A C12A C15A 53.1(11) . . . . ? C2A C3A C12A C13A -100.1(8) . . . . ? C4A C3A C12A C13A 82.7(8) . . . . ? Mo1A C3A C12A C13A 171.5(7) . . . . ? C6A C5A C16A C18A -173.5(7) . . . . ? C4A C5A C16A C18A 1.8(9) . . . . ? Mo1A C5A C16A C18A -85.1(8) . . . . ? C6A C5A C16A C17A 65.8(9) . . . . ? C4A C5A C16A C17A -118.9(8) . . . . ? Mo1A C5A C16A C17A 154.2(8) . . . . ? C6A C5A C16A C19A -52.2(8) . . . . ? C4A C5A C16A C19A 123.1(7) . . . . ? Mo1A C5A C16A C19A 36.2(10) . . . . ? C6B Mo1B C1B C7B -22.8(4) . . . . ? C2B Mo1B C1B C7B -141.6(6) . . . . ? C4B Mo1B C1B C7B -89.1(4) . . . . ? C3B Mo1B C1B C7B -120.0(4) . . . . ? C5B Mo1B C1B C7B -52.7(4) . . . . ? Cl3 Mo1B C1B C7B 52.8(4) . . . . ? Cl1 Mo1B C1B C7B -152.3(4) . . . . ? Cl2 Mo1B C1B C7B 137.8(3) . . . . ? Mo1A Mo1B C1B C7B 108.9(4) . . . . ? C6B Mo1B C1B C2B 118.8(4) . . . . ? C4B Mo1B C1B C2B 52.5(4) . . . . ? C7B Mo1B C1B C2B 141.6(6) . . . . ? C3B Mo1B C1B C2B 21.7(4) . . . . ? C5B Mo1B C1B C2B 89.0(4) . . . . ? Cl3 Mo1B C1B C2B -165.5(3) . . . . ? Cl1 Mo1B C1B C2B -10.7(7) . . . . ? Cl2 Mo1B C1B C2B -80.6(4) . . . . ? Mo1A Mo1B C1B C2B -109.5(4) . . . . ? C6B Mo1B C1B C8B -128.7(7) . . . . ? C2B Mo1B C1B C8B 112.4(8) . . . . ? C4B Mo1B C1B C8B 165.0(7) . . . . ? C7B Mo1B C1B C8B -105.9(8) . . . . ? C3B Mo1B C1B C8B 134.1(7) . . . . ? C5B Mo1B C1B C8B -158.6(7) . . . . ? Cl3 Mo1B C1B C8B -53.1(7) . . . . ? Cl1 Mo1B C1B C8B 101.8(7) . . . . ? Cl2 Mo1B C1B C8B 31.9(6) . . . . ? Mo1A Mo1B C1B C8B 3.0(8) . . . . ? C7B C1B C2B C3B -4.3(11) . . . . ? C8B C1B C2B C3B 178.9(6) . . . . ? Mo1B C1B C2B C3B -49.3(7) . . . . ? C7B C1B C2B Mo1B 45.0(6) . . . . ? C8B C1B C2B Mo1B -131.8(5) . . . . ? C6B Mo1B C2B C3B 89.9(4) . . . . ? C4B Mo1B C2B C3B 23.6(4) . . . . ? C7B Mo1B C2B C3B 121.3(5) . . . . ? C1B Mo1B C2B C3B 144.5(6) . . . . ? C5B Mo1B C2B C3B 54.3(4) . . . . ? Cl3 Mo1B C2B C3B 168.7(3) . . . . ? Cl1 Mo1B C2B C3B -39.6(5) . . . . ? Cl2 Mo1B C2B C3B -118.3(4) . . . . ? Mo1A Mo1B C2B C3B -108.4(4) . . . . ? C6B Mo1B C2B C1B -54.6(4) . . . . ? C4B Mo1B C2B C1B -120.9(4) . . . . ? C7B Mo1B C2B C1B -23.2(4) . . . . ? C3B Mo1B C2B C1B -144.5(6) . . . . ? C5B Mo1B C2B C1B -90.2(4) . . . . ? Cl3 Mo1B C2B C1B 24.2(5) . . . . ? Cl1 Mo1B C2B C1B 175.9(3) . . . . ? Cl2 Mo1B C2B C1B 97.2(4) . . . . ? Mo1A Mo1B C2B C1B 107.1(4) . . . . ? C1B C2B C3B C4B 3.0(11) . . . . ? Mo1B C2B C3B C4B -46.6(6) . . . . ? C1B C2B C3B C12B 178.9(6) . . . . ? Mo1B C2B C3B C12B 129.3(5) . . . . ? C1B C2B C3B Mo1B 49.6(7) . . . . ? C6B Mo1B C3B C2B -88.9(4) . . . . ? C4B Mo1B C3B C2B -141.0(6) . . . . ? C7B Mo1B C3B C2B -52.2(4) . . . . ? C1B Mo1B C3B C2B -21.6(4) . . . . ? C5B Mo1B C3B C2B -119.3(4) . . . . ? Cl3 Mo1B C3B C2B -108.3(16) . . . . ? Cl1 Mo1B C3B C2B 148.8(4) . . . . ? Cl2 Mo1B C3B C2B 63.1(4) . . . . ? Mo1A Mo1B C3B C2B 108.8(4) . . . . ? C6B Mo1B C3B C4B 52.1(4) . . . . ? C2B Mo1B C3B C4B 141.0(6) . . . . ? C7B Mo1B C3B C4B 88.8(4) . . . . ? C1B Mo1B C3B C4B 119.4(5) . . . . ? C5B Mo1B C3B C4B 21.7(4) . . . . ? Cl3 Mo1B C3B C4B 32.7(19) . . . . ? Cl1 Mo1B C3B C4B -70.2(4) . . . . ? Cl2 Mo1B C3B C4B -155.9(4) . . . . ? Mo1A Mo1B C3B C4B -110.2(4) . . . . ? C6B Mo1B C3B C12B 162.9(7) . . . . ? C2B Mo1B C3B C12B -108.2(8) . . . . ? C4B Mo1B C3B C12B 110.8(9) . . . . ? C7B Mo1B C3B C12B -160.4(7) . . . . ? C1B Mo1B C3B C12B -129.8(7) . . . . ? C5B Mo1B C3B C12B 132.5(7) . . . . ? Cl3 Mo1B C3B C12B 143.6(13) . . . . ? Cl1 Mo1B C3B C12B 40.6(7) . . . . ? Cl2 Mo1B C3B C12B -45.1(7) . . . . ? Mo1A Mo1B C3B C12B 0.6(8) . . . . ? C2B C3B C4B C5B -2.3(11) . . . . ? C12B C3B C4B C5B -178.1(6) . . . . ? Mo1B C3B C4B C5B -48.7(7) . . . . ? C2B C3B C4B Mo1B 46.4(6) . . . . ? C12B C3B C4B Mo1B -129.4(5) . . . . ? C6B Mo1B C4B C3B -121.3(5) . . . . ? C2B Mo1B C4B C3B -23.7(4) . . . . ? C7B Mo1B C4B C3B -90.1(4) . . . . ? C1B Mo1B C4B C3B -54.1(4) . . . . ? C5B Mo1B C4B C3B -144.6(6) . . . . ? Cl3 Mo1B C4B C3B -174.5(3) . . . . ? Cl1 Mo1B C4B C3B 109.7(4) . . . . ? Cl2 Mo1B C4B C3B 33.3(5) . . . . ? Mo1A Mo1B C4B C3B 107.4(4) . . . . ? C6B Mo1B C4B C5B 23.3(4) . . . . ? C2B Mo1B C4B C5B 120.9(5) . . . . ? C7B Mo1B C4B C5B 54.5(4) . . . . ? C3B Mo1B C4B C5B 144.6(6) . . . . ? C1B Mo1B C4B C5B 90.5(4) . . . . ? Cl3 Mo1B C4B C5B -29.9(5) . . . . ? Cl1 Mo1B C4B C5B -105.7(4) . . . . ? Cl2 Mo1B C4B C5B 177.9(3) . . . . ? Mo1A Mo1B C4B C5B -108.0(4) . . . . ? C3B C4B C5B C6B 3.3(11) . . . . ? Mo1B C4B C5B C6B -45.2(6) . . . . ? C3B C4B C5B C16B -179.5(6) . . . . ? Mo1B C4B C5B C16B 132.0(5) . . . . ? C3B C4B C5B Mo1B 48.5(7) . . . . ? C2B Mo1B C5B C6B 88.6(4) . . . . ? C4B Mo1B C5B C6B 141.1(6) . . . . ? C7B Mo1B C5B C6B 22.3(4) . . . . ? C3B Mo1B C5B C6B 119.6(5) . . . . ? C1B Mo1B C5B C6B 52.5(4) . . . . ? Cl3 Mo1B C5B C6B -59.0(4) . . . . ? Cl1 Mo1B C5B C6B -145.3(4) . . . . ? Cl2 Mo1B C5B C6B 132.6(9) . . . . ? Mo1A Mo1B C5B C6B -108.8(4) . . . . ? C6B Mo1B C5B C4B -141.1(6) . . . . ? C2B Mo1B C5B C4B -52.5(4) . . . . ? C7B Mo1B C5B C4B -118.8(5) . . . . ? C3B Mo1B C5B C4B -21.5(4) . . . . ? C1B Mo1B C5B C4B -88.6(4) . . . . ? Cl3 Mo1B C5B C4B 159.9(4) . . . . ? Cl1 Mo1B C5B C4B 73.6(4) . . . . ? Cl2 Mo1B C5B C4B -8.5(13) . . . . ? Mo1A Mo1B C5B C4B 110.1(4) . . . . ? C6B Mo1B C5B C16B 109.0(8) . . . . ? C2B Mo1B C5B C16B -162.4(7) . . . . ? C4B Mo1B C5B C16B -109.9(9) . . . . ? C7B Mo1B C5B C16B 131.3(7) . . . . ? C3B Mo1B C5B C16B -131.3(7) . . . . ? C1B Mo1B C5B C16B 161.5(7) . . . . ? Cl3 Mo1B C5B C16B 50.0(7) . . . . ? Cl1 Mo1B C5B C16B -36.3(7) . . . . ? Cl2 Mo1B C5B C16B -118.4(9) . . . . ? Mo1A Mo1B C5B C16B 0.2(8) . . . . ? C4B C5B C6B C7B -3.3(11) . . . . ? C16B C5B C6B C7B 179.4(6) . . . . ? Mo1B C5B C6B C7B -48.6(6) . . . . ? C4B C5B C6B Mo1B 45.3(6) . . . . ? C16B C5B C6B Mo1B -131.9(5) . . . . ? C2B Mo1B C6B C5B -90.3(4) . . . . ? C4B Mo1B C6B C5B -23.8(4) . . . . ? C7B Mo1B C6B C5B -143.8(6) . . . . ? C3B Mo1B C6B C5B -54.0(4) . . . . ? C1B Mo1B C6B C5B -121.4(4) . . . . ? Cl3 Mo1B C6B C5B 123.7(4) . . . . ? Cl1 Mo1B C6B C5B 42.2(4) . . . . ? Cl2 Mo1B C6B C5B -163.9(3) . . . . ? Mo1A Mo1B C6B C5B 108.1(4) . . . . ? C2B Mo1B C6B C7B 53.5(4) . . . . ? C4B Mo1B C6B C7B 120.0(4) . . . . ? C3B Mo1B C6B C7B 89.8(4) . . . . ? C1B Mo1B C6B C7B 22.4(4) . . . . ? C5B Mo1B C6B C7B 143.8(6) . . . . ? Cl3 Mo1B C6B C7B -92.5(4) . . . . ? Cl1 Mo1B C6B C7B -174.0(3) . . . . ? Cl2 Mo1B C6B C7B -20.2(6) . . . . ? Mo1A Mo1B C6B C7B -108.1(4) . . . . ? C2B C1B C7B C6B 3.1(11) . . . . ? C8B C1B C7B C6B -179.9(6) . . . . ? Mo1B C1B C7B C6B 47.9(6) . . . . ? C2B C1B C7B Mo1B -44.8(6) . . . . ? C8B C1B C7B Mo1B 132.1(5) . . . . ? C5B C6B C7B C1B 0.6(12) . . . . ? Mo1B C6B C7B C1B -49.0(6) . . . . ? C5B C6B C7B Mo1B 49.6(7) . . . . ? C6B Mo1B C7B C1B 142.9(6) . . . . ? C2B Mo1B C7B C1B 23.3(4) . . . . ? C4B Mo1B C7B C1B 89.7(4) . . . . ? C3B Mo1B C7B C1B 53.7(4) . . . . ? C5B Mo1B C7B C1B 121.1(4) . . . . ? Cl3 Mo1B C7B C1B -131.9(3) . . . . ? Cl1 Mo1B C7B C1B 156.8(4) . . . . ? Cl2 Mo1B C7B C1B -47.9(4) . . . . ? Mo1A Mo1B C7B C1B -107.4(3) . . . . ? C2B Mo1B C7B C6B -119.6(4) . . . . ? C4B Mo1B C7B C6B -53.1(4) . . . . ? C3B Mo1B C7B C6B -89.2(4) . . . . ? C1B Mo1B C7B C6B -142.9(6) . . . . ? C5B Mo1B C7B C6B -21.8(4) . . . . ? Cl3 Mo1B C7B C6B 85.2(4) . . . . ? Cl1 Mo1B C7B C6B 13.9(7) . . . . ? Cl2 Mo1B C7B C6B 169.2(3) . . . . ? Mo1A Mo1B C7B C6B 109.8(4) . . . . ? C7B C1B C8B C11B -170.5(5) . . . . ? C2B C1B C8B C11B 6.6(8) . . . . ? Mo1B C1B C8B C11B -84.1(8) . . . . ? C7B C1B C8B C9B 71.4(7) . . . . ? C2B C1B C8B C9B -111.5(7) . . . . ? Mo1B C1B C8B C9B 157.8(6) . . . . ? C7B C1B C8B C10B -48.1(8) . . . . ? C2B C1B C8B C10B 129.1(6) . . . . ? Mo1B C1B C8B C10B 38.4(9) . . . . ? C2B C3B C12B C15B 66.6(8) . . . . ? C4B C3B C12B C15B -117.3(8) . . . . ? Mo1B C3B C12B C15B 153.6(7) . . . . ? C2B C3B C12B C14B -173.6(6) . . . . ? C4B C3B C12B C14B 2.6(9) . . . . ? Mo1B C3B C12B C14B -86.6(8) . . . . ? C2B C3B C12B C13B -54.5(9) . . . . ? C4B C3B C12B C13B 121.7(8) . . . . ? Mo1B C3B C12B C13B 32.5(10) . . . . ? C6B C5B C16B C17B 163.6(6) . . . . ? C4B C5B C16B C17B -13.8(8) . . . . ? Mo1B C5B C16B C17B 75.3(8) . . . . ? C6B C5B C16B C19B 39.0(8) . . . . ? C4B C5B C16B C19B -138.5(6) . . . . ? Mo1B C5B C16B C19B -49.4(9) . . . . ? C6B C5B C16B C18B -78.3(7) . . . . ? C4B C5B C16B C18B 104.3(6) . . . . ? Mo1B C5B C16B C18B -166.6(6) . . . . ? C23 O20 C21 C22 158.3(11) . . . . ? C21 O20 C23 C24 -179.5(11) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.85 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.785 _refine_diff_density_min -0.773 _refine_diff_density_rms 0.096 #====================================================================== _eof