data_global _journal_name_full Phys.Chem.Chem.Phys.(PCCP) _journal_coden_cambridge 1326 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email L.Cronin@chem.gla.ac.uk _publ_contact_author_name L.Cronin loop_ _publ_author_name L.Cronin 'De-Liang Long' T.Endo S.Noro T.Akutagawa T.Nakamura P.Koegerler 'R.Quesada Cabrera' P.McMillan R.Tsunashima data_dl042rt _database_code_depnum_ccdc_archive 'CCDC 807474' #TrackingRef '- tba-1-1a-293.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(Mo18 O60 S2 4-), (Mo6 O19 2-), 6(C16 H36 N +)' _chemical_formula_sum 'C96 H216 Mo24 N6 O79 S2' _chemical_formula_weight 5085.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.2013(4) _cell_length_b 30.4426(5) _cell_length_c 24.1244(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.274(2) _cell_angle_gamma 90.00 _cell_volume 16300.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 94854 _cell_measurement_theta_min 1.50 _cell_measurement_theta_max 34.972 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.072 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10024 _exptl_absorpt_coefficient_mu 1.889 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5262 _exptl_absorpt_correction_T_max 0.6495 _exptl_absorpt_process_details ; P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. (1965), 18, 1035-1038 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 91826 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_sigmaI/netI 0.0538 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 28.00 _reflns_number_total 39259 _reflns_number_gt 23972 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 39259 _refine_ls_number_parameters 1881 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0828 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1253 _refine_ls_wR_factor_gt 0.1135 _refine_ls_goodness_of_fit_ref 0.897 _refine_ls_restrained_S_all 0.897 _refine_ls_shift/su_max 0.003 _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 0.2266(15) 0.2560(11) 0.0296(15) 0.073(9) Uiso 0.0257(11) 1 d P A 2 Mo3' Mo 0.3176(17) 0.1679(13) 0.0728(17) 0.090(11) Uiso 0.0257(11) 1 d P A 2 Mo2' Mo 0.177(3) 0.1548(17) 0.072(3) 0.10(2) Uiso 0.0257(11) 1 d P A 2 Mo8' Mo 0.1623(12) 0.3249(8) 0.1272(11) 0.052(7) Uiso 0.0257(11) 1 d P A 2 Mo1 Mo 0.31479(2) 0.221500(18) 0.05511(2) 0.05674(15) Uani 0.9743(11) 1 d P A 1 Mo2 Mo 0.22295(2) 0.127550(16) 0.10069(2) 0.05541(15) Uani 0.9743(11) 1 d P A 1 Mo3 Mo 0.14935(2) 0.228064(18) 0.04664(2) 0.05465(14) Uani 0.9743(11) 1 d P A 1 Mo4 Mo 0.38777(2) 0.239090(17) 0.18117(2) 0.05534(13) Uani 1 1 d . A 1 Mo5 Mo 0.31084(2) 0.134628(16) 0.21945(2) 0.05593(13) Uani 1 1 d . A 1 Mo6 Mo 0.15650(2) 0.131773(15) 0.22963(2) 0.04963(11) Uani 1 1 d . A 1 Mo7 Mo 0.06808(2) 0.222398(16) 0.16624(2) 0.04995(11) Uani 1 1 d . A 1 Mo8 Mo 0.13602(3) 0.319299(18) 0.13057(2) 0.05065(13) Uani 0.9743(11) 1 d P A 1 Mo9 Mo 0.30359(2) 0.322075(16) 0.12136(2) 0.05294(12) Uani 1 1 d . A 1 Mo10 Mo 0.38475(2) 0.275594(16) 0.32494(2) 0.05290(12) Uani 1 1 d . A 1 Mo11 Mo 0.29987(2) 0.174817(16) 0.36171(2) 0.05354(12) Uani 1 1 d . A 1 Mo12 Mo 0.14566(2) 0.181176(16) 0.36768(2) 0.05107(11) Uani 1 1 d . A 1 Mo13 Mo 0.06420(2) 0.274963(16) 0.30105(2) 0.05039(11) Uani 1 1 d . A 1 Mo14 Mo 0.14650(2) 0.366687(15) 0.26814(2) 0.05187(12) Uani 1 1 d . A 1 Mo15 Mo 0.31351(2) 0.363820(15) 0.26320(2) 0.05029(11) Uani 1 1 d . A 1 Mo16 Mo 0.30239(2) 0.346800(17) 0.40513(2) 0.05671(13) Uani 1 1 d . A 1 Mo17 Mo 0.23374(3) 0.244594(18) 0.45643(2) 0.05878(13) Uani 1 1 d . A 1 Mo18 Mo 0.13632(2) 0.334831(18) 0.40458(2) 0.05658(13) Uani 1 1 d . A 1 S1 S 0.22763(5) 0.23085(4) 0.18263(6) 0.0436(3) Uani 1 1 d . A 1 S2 S 0.22642(6) 0.27005(4) 0.30654(6) 0.0439(3) Uani 1 1 d . A 1 O1 O 0.3444(2) 0.21532(15) -0.00801(19) 0.0729(12) Uani 1 1 d . A 1 O2 O 0.2243(2) 0.08600(14) 0.0545(2) 0.0741(13) Uani 1 1 d . A 1 O3 O 0.1204(2) 0.21956(15) -0.01731(19) 0.0692(11) Uani 1 1 d . A 1 O4 O 0.2864(2) 0.16707(15) 0.07220(19) 0.0613(11) Uani 1 1 d . A 1 O5 O 0.1694(3) 0.1677(2) 0.0688(3) 0.0591(15) Uani 1 1 d . A 1 O6 O 0.2303(2) 0.23538(18) 0.0352(2) 0.0638(12) Uani 1 1 d . A 1 O7 O 0.31943(18) 0.28761(13) 0.06052(17) 0.0594(10) Uani 1 1 d . A 1 O8 O 0.38190(18) 0.22003(13) 0.10164(18) 0.0609(10) Uani 1 1 d . A 1 O9 O 0.29048(17) 0.10955(12) 0.15204(18) 0.0587(10) Uani 1 1 d . A 1 O10 O 0.17178(17) 0.10779(12) 0.15284(17) 0.0538(9) Uani 1 1 d . A 1 O11 O 0.07672(18) 0.21516(13) 0.09093(17) 0.0576(10) Uani 1 1 d . A 1 O12 O 0.13347(18) 0.28694(13) 0.05929(17) 0.0576(9) Uani 1 1 d . A 1 O13 O 0.37916(17) 0.29524(12) 0.15510(17) 0.0554(9) Uani 1 1 d . A 1 O14 O 0.46270(17) 0.23427(14) 0.1907(2) 0.0709(13) Uani 1 1 d . A 1 O15 O 0.36078(17) 0.17725(12) 0.19398(19) 0.0587(10) Uani 1 1 d . A 1 O16 O 0.35816(18) 0.09711(14) 0.2472(2) 0.0719(13) Uani 1 1 d . A 1 O17 O 0.23316(16) 0.11113(11) 0.24603(18) 0.0544(9) Uani 1 1 d . A 1 O18 O 0.11307(18) 0.09118(13) 0.25240(18) 0.0622(10) Uani 1 1 d . A 1 O19 O 0.09946(16) 0.16951(12) 0.18816(16) 0.0518(9) Uani 1 1 d . A 1 O20 O -0.00631(16) 0.21634(14) 0.17331(18) 0.0609(10) Uani 1 1 d . A 1 O21 O 0.06943(16) 0.28718(12) 0.14930(16) 0.0506(9) Uani 1 1 d . A 1 O22 O 0.1056(2) 0.36749(13) 0.11070(19) 0.0676(11) Uani 1 1 d . A 1 O23 O 0.22278(16) 0.32713(12) 0.11055(16) 0.0525(9) Uani 1 1 d . A 1 O24 O 0.32980(19) 0.37155(13) 0.10240(19) 0.0660(11) Uani 1 1 d . A 1 O25 O 0.29002(16) 0.33230(12) 0.20214(16) 0.0530(9) Uani 1 1 d . A 1 O26 O 0.36050(16) 0.25093(12) 0.25128(16) 0.0524(9) Uani 1 1 d . A 1 O27 O 0.29887(16) 0.17304(12) 0.28593(17) 0.0532(9) Uani 1 1 d . A 1 O28 O 0.15636(16) 0.17195(12) 0.28607(16) 0.0517(9) Uani 1 1 d . A 1 O29 O 0.09193(16) 0.24480(12) 0.24044(16) 0.0510(9) Uani 1 1 d . A 1 O30 O 0.16202(15) 0.32926(12) 0.20252(15) 0.0490(8) Uani 1 1 d . A 1 O31 O 0.38088(15) 0.33137(11) 0.27997(17) 0.0522(9) Uani 1 1 d . A 1 O32 O 0.45967(17) 0.26707(14) 0.3239(2) 0.0657(11) Uani 1 1 d . A 1 O33 O 0.35615(16) 0.22539(12) 0.35637(17) 0.0543(9) Uani 1 1 d . A 1 O34 O 0.34659(18) 0.13355(13) 0.3795(2) 0.0681(12) Uani 1 1 d . A 1 O35 O 0.22482(16) 0.14951(11) 0.36883(16) 0.0505(9) Uani 1 1 d . A 1 O36 O 0.09978(19) 0.13920(13) 0.38341(19) 0.0653(11) Uani 1 1 d . A 1 O37 O 0.09349(16) 0.22512(12) 0.34787(16) 0.0511(9) Uani 1 1 d . A 1 O38 O -0.01045(17) 0.26612(14) 0.29781(19) 0.0639(11) Uani 1 1 d . A 1 O39 O 0.07170(15) 0.32921(11) 0.26956(17) 0.0496(9) Uani 1 1 d . A 1 O40 O 0.11709(18) 0.41105(13) 0.23694(19) 0.0632(11) Uani 1 1 d . A 1 O41 O 0.22731(15) 0.37829(12) 0.27211(16) 0.0507(9) Uani 1 1 d . A 1 O42 O 0.34228(19) 0.40968(13) 0.23589(19) 0.0641(11) Uani 1 1 d . A 1 O43 O 0.37637(16) 0.31248(13) 0.38531(17) 0.0571(10) Uani 1 1 d . A 1 O44 O 0.28661(17) 0.20067(13) 0.43744(17) 0.0575(10) Uani 1 1 d . A 1 O45 O 0.16771(17) 0.20192(13) 0.43663(17) 0.0582(10) Uani 1 1 d . A 1 O46 O 0.07088(17) 0.30630(13) 0.37378(17) 0.0560(9) Uani 1 1 d . A 1 O47 O 0.13030(17) 0.37741(12) 0.34197(17) 0.0574(10) Uani 1 1 d . A 1 O48 O 0.31617(17) 0.38097(12) 0.34345(17) 0.0573(10) Uani 1 1 d . A 1 O49 O 0.28408(19) 0.29064(13) 0.44362(17) 0.0613(10) Uani 1 1 d . A 1 O50 O 0.16781(17) 0.28656(13) 0.44038(17) 0.0565(9) Uani 1 1 d . A 1 O51 O 0.22103(17) 0.35703(13) 0.40819(18) 0.0602(10) Uani 1 1 d . A 1 O52 O 0.3312(2) 0.37730(15) 0.4580(2) 0.0721(12) Uani 1 1 d . A 1 O53 O 0.2331(2) 0.24049(16) 0.52571(19) 0.0752(12) Uani 1 1 d . A 1 O54 O 0.1057(2) 0.36473(14) 0.45510(19) 0.0697(12) Uani 1 1 d . A 1 O55 O 0.28121(16) 0.24494(11) 0.14753(16) 0.0509(9) Uani 1 1 d . A 1 O56 O 0.22970(16) 0.18046(11) 0.17975(16) 0.0497(9) Uani 1 1 d . A 1 O57 O 0.17286(16) 0.24234(11) 0.14528(16) 0.0490(8) Uani 1 1 d . A 1 O58 O 0.27995(15) 0.30011(12) 0.32253(16) 0.0489(8) Uani 1 1 d . A 1 O59 O 0.22581(16) 0.23586(11) 0.35422(15) 0.0475(8) Uani 1 1 d . A 1 O60 O 0.17121(15) 0.29901(11) 0.31884(15) 0.0480(8) Uani 1 1 d . A 1 Mo19 Mo 0.69451(2) 0.999437(18) 0.35800(2) 0.05675(13) Uani 1 1 d . B 1 Mo20 Mo 0.78006(3) 0.932458(17) 0.28870(3) 0.06734(16) Uani 1 1 d . B 1 Mo21 Mo 0.68666(3) 0.99869(2) 0.22258(2) 0.06298(14) Uani 1 1 d . B 1 Mo22 Mo 0.74701(2) 1.082676(16) 0.28844(2) 0.05563(13) Uani 1 1 d . B 1 Mo23 Mo 0.83232(3) 1.01627(2) 0.21878(3) 0.06764(16) Uani 1 1 d . B 1 Mo24 Mo 0.83996(2) 1.016444(19) 0.35460(3) 0.06455(15) Uani 1 1 d . B 1 O101 O 0.76308(16) 1.00752(11) 0.28868(16) 0.0491(8) Uani 1 1 d . B 1 O102 O 0.8822(2) 1.02244(18) 0.1685(2) 0.0978(18) Uani 1 1 d . B 1 O103 O 0.64637(17) 0.99306(13) 0.29034(17) 0.0588(10) Uani 1 1 d . B 1 O104 O 0.6437(2) 0.99182(16) 0.4083(2) 0.0767(13) Uani 1 1 d . B 1 O105 O 0.72099(19) 0.93951(13) 0.34439(18) 0.0636(11) Uani 1 1 d . B 1 O106 O 0.80526(18) 1.07533(13) 0.23245(19) 0.0638(11) Uani 1 1 d . B 1 O107 O 0.7581(2) 1.00765(15) 0.17887(19) 0.0737(13) Uani 1 1 d . B 1 O108 O 0.81035(18) 1.07541(13) 0.34295(19) 0.0642(11) Uani 1 1 d . B 1 O109 O 0.83873(19) 0.95421(13) 0.3421(2) 0.0721(12) Uani 1 1 d . B 1 O110 O 0.87984(17) 1.02229(14) 0.2864(2) 0.0697(12) Uani 1 1 d . B 1 O111 O 0.6312(2) 0.99270(19) 0.1751(2) 0.0904(16) Uani 1 1 d . B 1 O112 O 0.69295(18) 1.06119(13) 0.34500(17) 0.0602(10) Uani 1 1 d . B 1 O113 O 0.68767(18) 1.06129(13) 0.23519(19) 0.0625(10) Uani 1 1 d . B 1 O114 O 0.8939(2) 1.02436(18) 0.4028(3) 0.0972(18) Uani 1 1 d . B 1 O115 O 0.7926(3) 0.87779(15) 0.2873(3) 0.0914(16) Uani 1 1 d . B 1 O116 O 0.7155(2) 0.93962(14) 0.2345(2) 0.0720(12) Uani 1 1 d . B 1 O117 O 0.8334(2) 0.95412(14) 0.2326(2) 0.0775(14) Uani 1 1 d . B 1 O118 O 0.76844(19) 1.00760(15) 0.39843(18) 0.0647(11) Uani 1 1 d . B 1 O119 O 0.7345(2) 1.13719(14) 0.2895(2) 0.0750(13) Uani 1 1 d . B 1 N1 N 0.3117(3) 0.98466(17) 0.9920(2) 0.0670(14) Uani 1 1 d . C 1 C101 C 0.3181(3) 0.9921(2) 1.0545(3) 0.0732(18) Uani 1 1 d . C 1 H10A H 0.3087 1.0226 1.0622 0.088 Uiso 1 1 calc R C 1 H10B H 0.2884 0.9742 1.0728 0.088 Uiso 1 1 calc R C 1 C102 C 0.3798(4) 0.9818(3) 1.0799(3) 0.082(2) Uani 1 1 d . C 1 H10C H 0.3894 0.9511 1.0736 0.098 Uiso 1 1 calc R C 1 H10D H 0.4101 0.9996 1.0621 0.098 Uiso 1 1 calc R C 1 C103 C 0.3808(4) 0.9910(3) 1.1409(4) 0.100(3) Uani 1 1 d . C 1 H10E H 0.3501 0.9734 1.1584 0.120 Uiso 1 1 calc R C 1 H10F H 0.3713 1.0217 1.1470 0.120 Uiso 1 1 calc R C 1 C104 C 0.4421(5) 0.9806(3) 1.1676(4) 0.116(3) Uani 1 1 d . C 1 H10G H 0.4406 0.9858 1.2068 0.174 Uiso 1 1 calc R C 1 H10H H 0.4722 0.9991 1.1519 0.174 Uiso 1 1 calc R C 1 H10I H 0.4520 0.9504 1.1610 0.174 Uiso 1 1 calc R C 1 C111 C 0.3141(4) 0.9351(2) 0.9809(3) 0.0749(19) Uani 1 1 d . C 1 H11A H 0.3538 0.9246 0.9922 0.090 Uiso 1 1 calc R C 1 H11B H 0.2853 0.9208 1.0046 0.090 Uiso 1 1 calc R C 1 C112 C 0.3019(5) 0.9205(3) 0.9231(4) 0.110(3) Uani 1 1 d . C 1 H11C H 0.3350 0.9287 0.8998 0.132 Uiso 1 1 calc R C 1 H11D H 0.2654 0.9342 0.9086 0.132 Uiso 1 1 calc R C 1 C113 C 0.2946(7) 0.8699(4) 0.9235(5) 0.156(6) Uani 1 1 d . C 1 H11E H 0.3329 0.8569 0.9343 0.187 Uiso 1 1 calc R C 1 H11F H 0.2658 0.8622 0.9516 0.187 Uiso 1 1 calc R C 1 C114 C 0.2756(9) 0.8514(5) 0.8738(8) 0.224(8) Uani 1 1 d . C 1 H11G H 0.2737 0.8201 0.8777 0.336 Uiso 1 1 calc R C 1 H11H H 0.3036 0.8589 0.8455 0.336 Uiso 1 1 calc R C 1 H11I H 0.2364 0.8626 0.8638 0.336 Uiso 1 1 calc R C 1 C121 C 0.2524(3) 1.0036(2) 0.9721(3) 0.078(2) Uani 1 1 d . C 1 H12A H 0.2506 1.0341 0.9838 0.094 Uiso 1 1 calc R C 1 H12B H 0.2516 1.0034 0.9319 0.094 Uiso 1 1 calc R C 1 C122 C 0.1971(4) 0.9808(3) 0.9915(4) 0.094(2) Uani 1 1 d . C 1 H12C H 0.1980 0.9797 1.0317 0.113 Uiso 1 1 calc R C 1 H12D H 0.1969 0.9508 0.9779 0.113 Uiso 1 1 calc R C 1 C123 C 0.1398(4) 1.0036(3) 0.9717(5) 0.105(3) Uani 1 1 d . C 1 H12E H 0.1370 1.0316 0.9907 0.126 Uiso 1 1 calc R C 1 H12F H 0.1430 1.0097 0.9324 0.126 Uiso 1 1 calc R C 1 C124 C 0.0841(4) 0.9790(4) 0.9804(6) 0.140(4) Uani 1 1 d . C 1 H12G H 0.0505 0.9954 0.9654 0.209 Uiso 1 1 calc R C 1 H12H H 0.0788 0.9745 1.0194 0.209 Uiso 1 1 calc R C 1 H12I H 0.0863 0.9511 0.9620 0.209 Uiso 1 1 calc R C 1 C131 C 0.3613(4) 1.0074(2) 0.9617(3) 0.080(2) Uani 1 1 d . C 1 H13A H 0.3547 1.0027 0.9223 0.096 Uiso 1 1 calc R C 1 H13B H 0.3992 0.9935 0.9721 0.096 Uiso 1 1 calc R C 1 C132 C 0.3674(4) 1.0560(3) 0.9717(4) 0.096(3) Uani 1 1 d . C 1 H13C H 0.3699 1.0616 1.0113 0.115 Uiso 1 1 calc R C 1 H13D H 0.3320 1.0710 0.9569 0.115 Uiso 1 1 calc R C 1 C133 C 0.4242(5) 1.0743(3) 0.9440(4) 0.115(3) Uani 1 1 d . C 1 H13E H 0.4596 1.0597 0.9595 0.138 Uiso 1 1 calc R C 1 H13F H 0.4220 1.0679 0.9046 0.138 Uiso 1 1 calc R C 1 C134 C 0.4305(6) 1.1230(4) 0.9521(5) 0.147(4) Uani 1 1 d . C 1 H13G H 0.4661 1.1331 0.9341 0.221 Uiso 1 1 calc R C 1 H13H H 0.4337 1.1294 0.9910 0.221 Uiso 1 1 calc R C 1 H13I H 0.3958 1.1376 0.9363 0.221 Uiso 1 1 calc R C 1 N2 N 0.2194(3) 0.0131(2) 0.4108(3) 0.0772(16) Uani 1 1 d . D 1 C201 C 0.2361(4) 0.0550(3) 0.4425(4) 0.094(3) Uani 1 1 d . D 1 H20A H 0.2770 0.0516 0.4568 0.113 Uiso 1 1 calc R D 1 H20B H 0.2363 0.0790 0.4161 0.113 Uiso 1 1 calc R D 1 C202 C 0.1978(5) 0.0684(3) 0.4895(4) 0.109(3) Uani 1 1 d . D 1 H20C H 0.1950 0.0442 0.5155 0.131 Uiso 1 1 calc R D 1 H20D H 0.1575 0.0749 0.4755 0.131 Uiso 1 1 calc R D 1 C203 C 0.2233(5) 0.1093(3) 0.5205(5) 0.124(4) Uani 1 1 d . D 1 H20E H 0.2601 0.1007 0.5400 0.149 Uiso 1 1 calc R D 1 H20F H 0.2341 0.1310 0.4929 0.149 Uiso 1 1 calc R D 1 C204 C 0.1848(7) 0.1300(4) 0.5594(5) 0.146(5) Uani 1 1 d . D 1 H20G H 0.2070 0.1521 0.5796 0.219 Uiso 1 1 calc R D 1 H20H H 0.1702 0.1085 0.5848 0.219 Uiso 1 1 calc R D 1 H20I H 0.1513 0.1434 0.5400 0.219 Uiso 1 1 calc R D 1 C211 C 0.2571(4) 0.0157(4) 0.3586(4) 0.113(3) Uani 1 1 d . D 1 H21A H 0.2404 0.0387 0.3351 0.135 Uiso 1 1 calc R D 1 H21B H 0.2976 0.0247 0.3696 0.135 Uiso 1 1 calc R D 1 C212 C 0.2613(5) -0.0211(3) 0.3282(6) 0.130(4) Uani 1 1 d . D 1 H21C H 0.2220 -0.0348 0.3238 0.157 Uiso 1 1 calc R D 1 H21D H 0.2883 -0.0419 0.3464 0.157 Uiso 1 1 calc R D 1 C213 C 0.2880(5) -0.0068(3) 0.2657(4) 0.106(3) Uani 1 1 d . D 1 H21E H 0.3140 0.0186 0.2699 0.127 Uiso 1 1 calc R D 1 H21F H 0.3119 -0.0308 0.2513 0.127 Uiso 1 1 calc R D 1 C214 C 0.2399(4) 0.0032(3) 0.2269(4) 0.102(3) Uani 1 1 d . D 1 H21G H 0.2564 0.0110 0.1918 0.153 Uiso 1 1 calc R D 1 H21H H 0.2168 0.0273 0.2407 0.153 Uiso 1 1 calc R D 1 H21I H 0.2144 -0.0221 0.2224 0.153 Uiso 1 1 calc R D 1 C221 C 0.2305(4) -0.0267(3) 0.4462(4) 0.097(3) Uani 1 1 d . D 1 H22A H 0.2051 -0.0246 0.4783 0.116 Uiso 1 1 calc R D 1 H22B H 0.2173 -0.0523 0.4252 0.116 Uiso 1 1 calc R D 1 C222 C 0.2931(5) -0.0347(3) 0.4663(4) 0.113(3) Uani 1 1 d . D 1 H22C H 0.3052 -0.0115 0.4917 0.136 Uiso 1 1 calc R D 1 H22D H 0.3199 -0.0341 0.4351 0.136 Uiso 1 1 calc R D 1 C223 C 0.2988(7) -0.0782(3) 0.4950(5) 0.147(5) Uani 1 1 d . D 1 H22E H 0.2864 -0.1013 0.4695 0.176 Uiso 1 1 calc R D 1 H22F H 0.2717 -0.0788 0.5260 0.176 Uiso 1 1 calc R D 1 C224 C 0.3632(7) -0.0877(4) 0.5164(5) 0.189(7) Uani 1 1 d . D 1 H22G H 0.3655 -0.1173 0.5300 0.284 Uiso 1 1 calc R D 1 H22H H 0.3734 -0.0677 0.5459 0.284 Uiso 1 1 calc R D 1 H22I H 0.3908 -0.0840 0.4867 0.284 Uiso 1 1 calc R D 1 C231 C 0.1536(4) 0.0138(5) 0.3946(4) 0.128(4) Uani 1 1 d . D 1 H23A H 0.1382 -0.0110 0.4153 0.153 Uiso 1 1 calc R D 1 H23B H 0.1395 0.0395 0.4142 0.153 Uiso 1 1 calc R D 1 C232 C 0.1244(5) 0.0137(9) 0.3576(5) 0.308(16) Uani 1 1 d . D 1 H23C H 0.1342 -0.0137 0.3393 0.370 Uiso 1 1 calc R D 1 H23D H 0.1411 0.0366 0.3346 0.370 Uiso 1 1 calc R D 1 C233 C 0.0566(4) 0.0181(5) 0.3481(5) 0.133(5) Uani 1 1 d . D 1 H23E H 0.0368 0.0165 0.3835 0.160 Uiso 1 1 calc R D 1 H23F H 0.0478 0.0467 0.3321 0.160 Uiso 1 1 calc R D 1 C234 C 0.0329(6) -0.0155(5) 0.3121(7) 0.169(6) Uani 1 1 d . D 1 H23G H -0.0093 -0.0103 0.3052 0.254 Uiso 1 1 calc R D 1 H23H H 0.0383 -0.0436 0.3294 0.254 Uiso 1 1 calc R D 1 H23I H 0.0538 -0.0149 0.2777 0.254 Uiso 1 1 calc R D 1 N3 N 0.9277(2) 0.16474(18) 0.4338(2) 0.0633(13) Uani 1 1 d . E 1 C301 C 0.9416(3) 0.2040(2) 0.4710(3) 0.077(2) Uani 1 1 d . E 1 H30A H 0.9224 0.2296 0.4545 0.093 Uiso 1 1 calc R E 1 H30B H 0.9226 0.1989 0.5063 0.093 Uiso 1 1 calc R E 1 C302 C 1.0056(4) 0.2149(3) 0.4825(4) 0.093(2) Uani 1 1 d . E 1 H30C H 1.0243 0.2242 0.4485 0.111 Uiso 1 1 calc R E 1 H30D H 1.0267 0.1891 0.4962 0.111 Uiso 1 1 calc R E 1 C303 C 1.0109(4) 0.2519(4) 0.5257(5) 0.146(5) Uani 1 1 d . E 1 H30E H 0.9944 0.2783 0.5089 0.175 Uiso 1 1 calc R E 1 H30F H 0.9852 0.2442 0.5562 0.175 Uiso 1 1 calc R E 1 C304 C 1.0693(6) 0.2628(5) 0.5490(5) 0.154(5) Uani 1 1 d . E 1 H30G H 1.0651 0.2856 0.5762 0.231 Uiso 1 1 calc R E 1 H30H H 1.0949 0.2729 0.5201 0.231 Uiso 1 1 calc R E 1 H30I H 1.0868 0.2372 0.5662 0.231 Uiso 1 1 calc R E 1 C311 C 0.9479(3) 0.1747(2) 0.3764(3) 0.0686(17) Uani 1 1 d . E 1 H31A H 0.9908 0.1809 0.3783 0.082 Uiso 1 1 calc R E 1 H31B H 0.9278 0.2014 0.3640 0.082 Uiso 1 1 calc R E 1 C312 C 0.9372(4) 0.1397(2) 0.3325(3) 0.078(2) Uani 1 1 d . E 1 H31C H 0.9526 0.1118 0.3461 0.093 Uiso 1 1 calc R E 1 H31D H 0.8942 0.1365 0.3256 0.093 Uiso 1 1 calc R E 1 C313 C 0.9675(4) 0.1512(3) 0.2790(3) 0.088(2) Uani 1 1 d . E 1 H31E H 0.9530 0.1796 0.2663 0.105 Uiso 1 1 calc R E 1 H31F H 1.0106 0.1537 0.2861 0.105 Uiso 1 1 calc R E 1 C314 C 0.9567(4) 0.1183(3) 0.2344(3) 0.099(3) Uani 1 1 d . E 1 H31G H 0.9766 0.1276 0.2014 0.148 Uiso 1 1 calc R E 1 H31H H 0.9142 0.1159 0.2268 0.148 Uiso 1 1 calc R E 1 H31I H 0.9723 0.0904 0.2461 0.148 Uiso 1 1 calc R E 1 C321 C 0.8607(3) 0.1547(3) 0.4349(3) 0.080(2) Uani 1 1 d . E 1 H32A H 0.8540 0.1271 0.4156 0.096 Uiso 1 1 calc R E 1 H32B H 0.8500 0.1501 0.4732 0.096 Uiso 1 1 calc R E 1 C322 C 0.8183(3) 0.1878(3) 0.4106(4) 0.083(2) Uani 1 1 d . E 1 H32C H 0.8213 0.1876 0.3705 0.099 Uiso 1 1 calc R E 1 H32D H 0.8295 0.2168 0.4238 0.099 Uiso 1 1 calc R E 1 C323 C 0.7548(3) 0.1784(3) 0.4258(4) 0.097(3) Uani 1 1 d . E 1 H32E H 0.7523 0.1788 0.4659 0.116 Uiso 1 1 calc R E 1 H32F H 0.7444 0.1491 0.4133 0.116 Uiso 1 1 calc R E 1 C324 C 0.7094(4) 0.2099(4) 0.4023(5) 0.137(4) Uani 1 1 d . E 1 H32G H 0.6698 0.2013 0.4135 0.206 Uiso 1 1 calc R E 1 H32H H 0.7109 0.2095 0.3625 0.206 Uiso 1 1 calc R E 1 H32I H 0.7181 0.2389 0.4156 0.206 Uiso 1 1 calc R E 1 C331 C 0.9607(3) 0.1240(2) 0.4557(3) 0.077(2) Uani 1 1 d . E 1 H33A H 0.9487 0.0992 0.4326 0.092 Uiso 1 1 calc R E 1 H33B H 1.0035 0.1284 0.4509 0.092 Uiso 1 1 calc R E 1 C332 C 0.9511(5) 0.1116(4) 0.5151(4) 0.110(3) Uani 1 1 d . E 1 H33C H 0.9694 0.1338 0.5389 0.132 Uiso 1 1 calc R E 1 H33D H 0.9082 0.1114 0.5219 0.132 Uiso 1 1 calc R E 1 C333 C 0.9763(7) 0.0684(5) 0.5303(6) 0.152(5) Uani 1 1 d . E 1 H33E H 0.9657 0.0623 0.5684 0.183 Uiso 1 1 calc R E 1 H33F H 0.9566 0.0464 0.5072 0.183 Uiso 1 1 calc R E 1 C334 C 1.0371(7) 0.0630(5) 0.5261(6) 0.188(7) Uani 1 1 d . E 1 H33G H 1.0478 0.0335 0.5362 0.282 Uiso 1 1 calc R E 1 H33H H 1.0576 0.0832 0.5506 0.282 Uiso 1 1 calc R E 1 H33I H 1.0486 0.0686 0.4887 0.282 Uiso 1 1 calc R E 1 N4 N 0.5328(2) 0.12880(18) 0.2805(3) 0.0687(14) Uani 1 1 d . F 1 C401 C 0.4957(3) 0.1547(2) 0.3219(3) 0.0767(19) Uani 1 1 d . F 1 H40A H 0.4864 0.1833 0.3062 0.092 Uiso 1 1 calc R F 1 H40B H 0.4578 0.1395 0.3272 0.092 Uiso 1 1 calc R F 1 C402 C 0.5265(4) 0.1612(3) 0.3780(4) 0.110(3) Uani 1 1 d . F 1 H40C H 0.5360 0.1326 0.3936 0.132 Uiso 1 1 calc R F 1 H40D H 0.5642 0.1765 0.3727 0.132 Uiso 1 1 calc R F 1 C403 C 0.4914(4) 0.1857(3) 0.4179(4) 0.098(3) Uani 1 1 d . F 1 H40E H 0.4562 0.1686 0.4273 0.117 Uiso 1 1 calc R F 1 H40F H 0.4775 0.2128 0.4009 0.117 Uiso 1 1 calc R F 1 C404 C 0.5254(4) 0.1961(4) 0.4687(5) 0.120(3) Uani 1 1 d . F 1 H40G H 0.4984 0.2069 0.4961 0.179 Uiso 1 1 calc R F 1 H40H H 0.5549 0.2182 0.4610 0.179 Uiso 1 1 calc R F 1 H40I H 0.5451 0.1701 0.4824 0.179 Uiso 1 1 calc R F 1 C411 C 0.4971(3) 0.1273(2) 0.2261(3) 0.0758(19) Uani 1 1 d . F 1 H41A H 0.4582 0.1141 0.2330 0.091 Uiso 1 1 calc R F 1 H41B H 0.4900 0.1572 0.2138 0.091 Uiso 1 1 calc R F 1 C412 C 0.5260(4) 0.1025(3) 0.1801(4) 0.102(3) Uani 1 1 d . F 1 H41C H 0.5300 0.0718 0.1903 0.122 Uiso 1 1 calc R F 1 H41D H 0.5660 0.1142 0.1741 0.122 Uiso 1 1 calc R F 1 C413 C 0.4884(5) 0.1064(4) 0.1272(5) 0.127(4) Uani 1 1 d . F 1 H41E H 0.4491 0.0935 0.1330 0.153 Uiso 1 1 calc R F 1 H41F H 0.4826 0.1372 0.1183 0.153 Uiso 1 1 calc R F 1 C414 C 0.5169(7) 0.0844(5) 0.0803(6) 0.196(7) Uani 1 1 d . F 1 H41E H 0.4903 0.0856 0.0484 0.294 Uiso 1 1 calc R F 1 H41F H 0.5248 0.0543 0.0898 0.294 Uiso 1 1 calc R F 1 H41G H 0.5540 0.0989 0.0722 0.294 Uiso 1 1 calc R F 1 C421 C 0.5938(3) 0.1508(2) 0.2724(4) 0.081(2) Uani 1 1 d . F 1 H42A H 0.6147 0.1522 0.3081 0.097 Uiso 1 1 calc R F 1 H42B H 0.6175 0.1323 0.2484 0.097 Uiso 1 1 calc R F 1 C422 C 0.5918(4) 0.1967(3) 0.2480(6) 0.130(4) Uani 1 1 d . F 1 H42C H 0.5689 0.1952 0.2134 0.156 Uiso 1 1 calc R F 1 H42D H 0.5691 0.2150 0.2730 0.156 Uiso 1 1 calc R F 1 C423 C 0.6448(5) 0.2181(4) 0.2377(7) 0.164(6) Uani 1 1 d . F 1 H42E H 0.6698 0.1985 0.2162 0.197 Uiso 1 1 calc R F 1 H42F H 0.6656 0.2231 0.2729 0.197 Uiso 1 1 calc R F 1 C424 C 0.6407(6) 0.2611(4) 0.2077(7) 0.177(6) Uani 1 1 d . F 1 H42G H 0.6792 0.2754 0.2093 0.265 Uiso 1 1 calc R F 1 H42H H 0.6113 0.2794 0.2249 0.265 Uiso 1 1 calc R F 1 H42I H 0.6290 0.2560 0.1697 0.265 Uiso 1 1 calc R F 1 C431 C 0.5440(3) 0.0824(2) 0.3025(3) 0.0744(19) Uani 1 1 d . F 1 H43A H 0.5673 0.0665 0.2755 0.089 Uiso 1 1 calc R F 1 H43B H 0.5684 0.0845 0.3362 0.089 Uiso 1 1 calc R F 1 C432 C 0.4892(3) 0.0560(2) 0.3147(4) 0.079(2) Uani 1 1 d . F 1 H43C H 0.4660 0.0516 0.2806 0.095 Uiso 1 1 calc R F 1 H43D H 0.4643 0.0723 0.3400 0.095 Uiso 1 1 calc R F 1 C433 C 0.5040(3) 0.0121(2) 0.3398(4) 0.085(2) Uani 1 1 d . F 1 H43E H 0.5263 0.0168 0.3743 0.102 Uiso 1 1 calc R F 1 H43F H 0.5301 -0.0037 0.3150 0.102 Uiso 1 1 calc R F 1 C434 C 0.4500(4) -0.0160(3) 0.3511(4) 0.095(3) Uani 1 1 d . F 1 H43G H 0.4632 -0.0441 0.3648 0.143 Uiso 1 1 calc R F 1 H43H H 0.4268 -0.0199 0.3175 0.143 Uiso 1 1 calc R F 1 H43I H 0.4257 -0.0019 0.3783 0.143 Uiso 1 1 calc R F 1 N5 N 0.0521(2) 0.11502(17) 0.8600(2) 0.0652(14) Uani 1 1 d . G 1 C501 C 0.0273(3) 0.1363(2) 0.9120(3) 0.0727(18) Uani 1 1 d . G 1 H50A H 0.0416 0.1664 0.9138 0.087 Uiso 1 1 calc R G 1 H50B H -0.0163 0.1373 0.9083 0.087 Uiso 1 1 calc R G 1 C502 C 0.0438(4) 0.1140(2) 0.9662(3) 0.080(2) Uani 1 1 d . G 1 H50C H 0.0866 0.1175 0.9740 0.097 Uiso 1 1 calc R G 1 H50D H 0.0352 0.0828 0.9633 0.097 Uiso 1 1 calc R G 1 C503 C 0.0080(4) 0.1339(3) 1.0135(3) 0.087(2) Uani 1 1 d . G 1 H50E H 0.0165 0.1651 1.0159 0.105 Uiso 1 1 calc R G 1 H50F H -0.0347 0.1304 1.0054 0.105 Uiso 1 1 calc R G 1 C504 C 0.0230(4) 0.1128(3) 1.0684(4) 0.107(3) Uani 1 1 d . G 1 H50G H -0.0015 0.1254 1.0965 0.160 Uiso 1 1 calc R G 1 H50H H 0.0648 0.1177 1.0777 0.160 Uiso 1 1 calc R G 1 H50I H 0.0155 0.0818 1.0661 0.160 Uiso 1 1 calc R G 1 C511 C 0.0323(4) 0.0680(2) 0.8551(3) 0.082(2) Uani 1 1 d . G 1 H51A H 0.0492 0.0559 0.8216 0.098 Uiso 1 1 calc R G 1 H51B H 0.0498 0.0519 0.8862 0.098 Uiso 1 1 calc R G 1 C512 C -0.0335(4) 0.0596(3) 0.8534(5) 0.109(3) Uani 1 1 d . G 1 H51C H -0.0514 0.0724 0.8202 0.131 Uiso 1 1 calc R G 1 H51D H -0.0519 0.0729 0.8853 0.131 Uiso 1 1 calc R G 1 C513 C -0.0446(6) 0.0097(4) 0.8537(6) 0.142(4) Uani 1 1 d . G 1 H51E H -0.0248 -0.0032 0.8222 0.170 Uiso 1 1 calc R G 1 H51F H -0.0260 -0.0026 0.8870 0.170 Uiso 1 1 calc R G 1 C514 C -0.1024(7) -0.0022(5) 0.8517(7) 0.207(8) Uani 1 1 d . G 1 H51G H -0.1052 -0.0336 0.8535 0.311 Uiso 1 1 calc R G 1 H51H H -0.1208 0.0080 0.8178 0.311 Uiso 1 1 calc R G 1 H51I H -0.1227 0.0104 0.8826 0.311 Uiso 1 1 calc R G 1 C521 C 0.0285(3) 0.1412(2) 0.8113(3) 0.0729(18) Uani 1 1 d . G 1 H52A H 0.0395 0.1717 0.8173 0.087 Uiso 1 1 calc R G 1 H52B H -0.0151 0.1396 0.8110 0.087 Uiso 1 1 calc R G 1 C522 C 0.0495(4) 0.1281(3) 0.7544(3) 0.082(2) Uani 1 1 d . G 1 H52C H 0.0922 0.1344 0.7516 0.099 Uiso 1 1 calc R G 1 H52D H 0.0438 0.0968 0.7493 0.099 Uiso 1 1 calc R G 1 C523 C 0.0152(4) 0.1525(3) 0.7100(4) 0.107(3) Uani 1 1 d . G 1 H52E H -0.0268 0.1440 0.7108 0.129 Uiso 1 1 calc R G 1 H52F H 0.0174 0.1838 0.7177 0.129 Uiso 1 1 calc R G 1 C524 C 0.0381(6) 0.1444(4) 0.6541(4) 0.140(4) Uani 1 1 d . G 1 H52G H 0.0147 0.1608 0.6274 0.210 Uiso 1 1 calc R G 1 H52H H 0.0351 0.1136 0.6458 0.210 Uiso 1 1 calc R G 1 H52I H 0.0795 0.1533 0.6528 0.210 Uiso 1 1 calc R G 1 C531 C 0.1207(3) 0.1151(3) 0.8625(3) 0.082(2) Uani 1 1 d . G 1 H53A H 0.1336 0.0987 0.8952 0.099 Uiso 1 1 calc R G 1 H53B H 0.1348 0.0992 0.8305 0.099 Uiso 1 1 calc R G 1 C532 C 0.1517(4) 0.1586(3) 0.8641(5) 0.111(3) Uani 1 1 d . G 1 H53C H 0.1386 0.1756 0.8320 0.134 Uiso 1 1 calc R G 1 H53D H 0.1396 0.1743 0.8969 0.134 Uiso 1 1 calc R G 1 C533 C 0.2187(6) 0.1554(5) 0.8645(7) 0.160(5) Uani 1 1 d . G 1 H53E H 0.2304 0.1400 0.8312 0.192 Uiso 1 1 calc R G 1 H53F H 0.2349 0.1850 0.8623 0.192 Uiso 1 1 calc R G 1 C534 C 0.2434(8) 0.1362(7) 0.9063(10) 0.267(13) Uani 1 1 d . G 1 H53G H 0.2862 0.1353 0.9019 0.401 Uiso 1 1 calc R G 1 H53H H 0.2280 0.1069 0.9090 0.401 Uiso 1 1 calc R G 1 H53I H 0.2344 0.1522 0.9395 0.401 Uiso 1 1 calc R G 1 N6 N 0.6067(2) 0.83434(18) 0.3716(2) 0.0700(14) Uani 1 1 d . H 1 C601 C 0.5623(3) 0.8526(2) 0.3289(3) 0.0731(18) Uani 1 1 d . H 1 H60A H 0.5552 0.8306 0.3005 0.088 Uiso 1 1 calc R H 1 H60B H 0.5242 0.8579 0.3468 0.088 Uiso 1 1 calc R H 1 C602 C 0.5824(3) 0.8945(2) 0.3017(3) 0.079(2) Uani 1 1 d . H 1 H60C H 0.6239 0.8915 0.2906 0.095 Uiso 1 1 calc R H 1 H60D H 0.5804 0.9184 0.3281 0.095 Uiso 1 1 calc R H 1 C603 C 0.5432(3) 0.9055(3) 0.2509(3) 0.081(2) Uani 1 1 d . H 1 H60E H 0.5012 0.9005 0.2595 0.098 Uiso 1 1 calc R H 1 H60F H 0.5478 0.9364 0.2422 0.098 Uiso 1 1 calc R H 1 C604 C 0.5588(4) 0.8788(3) 0.2014(4) 0.106(3) Uani 1 1 d . H 1 H60G H 0.5325 0.8866 0.1708 0.159 Uiso 1 1 calc R H 1 H60H H 0.5540 0.8482 0.2097 0.159 Uiso 1 1 calc R H 1 H60I H 0.5998 0.8845 0.1918 0.159 Uiso 1 1 calc R H 1 C611 C 0.5783(3) 0.7939(2) 0.3989(3) 0.0754(19) Uani 1 1 d . H 1 H61A H 0.5376 0.8014 0.4092 0.091 Uiso 1 1 calc R H 1 H61B H 0.5755 0.7706 0.3715 0.091 Uiso 1 1 calc R H 1 C612 C 0.6111(4) 0.7764(3) 0.4494(4) 0.092(3) Uani 1 1 d . H 1 H61C H 0.6027 0.7948 0.4810 0.111 Uiso 1 1 calc R H 1 H61D H 0.6542 0.7772 0.4435 0.111 Uiso 1 1 calc R H 1 C613 C 0.5919(4) 0.7291(3) 0.4616(4) 0.099(3) Uani 1 1 d . H 1 H61E H 0.6005 0.7226 0.5003 0.119 Uiso 1 1 calc R H 1 H61F H 0.5487 0.7265 0.4554 0.119 Uiso 1 1 calc R H 1 C614 C 0.6222(4) 0.6966(3) 0.4272(5) 0.117(3) Uani 1 1 d . H 1 H61G H 0.6082 0.6677 0.4364 0.175 Uiso 1 1 calc R H 1 H61H H 0.6649 0.6983 0.4340 0.175 Uiso 1 1 calc R H 1 H61I H 0.6133 0.7025 0.3888 0.175 Uiso 1 1 calc R H 1 C621 C 0.6215(4) 0.8692(2) 0.4154(3) 0.084(2) Uani 1 1 d . H 1 H62A H 0.6481 0.8562 0.4433 0.101 Uiso 1 1 calc R H 1 H62B H 0.6436 0.8928 0.3979 0.101 Uiso 1 1 calc R H 1 C622 C 0.5687(5) 0.8887(3) 0.4438(4) 0.104(3) Uani 1 1 d . H 1 H62C H 0.5459 0.9069 0.4179 0.125 Uiso 1 1 calc R H 1 H62D H 0.5426 0.8654 0.4565 0.125 Uiso 1 1 calc R H 1 C623 C 0.5898(6) 0.9157(3) 0.4920(5) 0.139(5) Uani 1 1 d . H 1 H62E H 0.6071 0.8964 0.5201 0.166 Uiso 1 1 calc R H 1 H62F H 0.6215 0.9352 0.4799 0.166 Uiso 1 1 calc R H 1 C624 C 0.5420(8) 0.9422(5) 0.5170(6) 0.199(8) Uani 1 1 d . H 1 H62G H 0.5589 0.9595 0.5469 0.298 Uiso 1 1 calc R H 1 H62H H 0.5115 0.9231 0.5311 0.298 Uiso 1 1 calc R H 1 H62I H 0.5244 0.9613 0.4895 0.298 Uiso 1 1 calc R H 1 C631 C 0.6660(4) 0.8214(3) 0.3462(4) 0.106(3) Uani 1 1 d . H 1 H63A H 0.6908 0.8068 0.3743 0.127 Uiso 1 1 calc R H 1 H63B H 0.6870 0.8479 0.3353 0.127 Uiso 1 1 calc R H 1 C632 C 0.6597(8) 0.7908(6) 0.2954(7) 0.185(7) Uani 1 1 d . H 1 H63C H 0.6216 0.7758 0.3001 0.222 Uiso 1 1 calc R H 1 H63D H 0.6535 0.8105 0.2642 0.222 Uiso 1 1 calc R H 1 C633 C 0.6908(14) 0.7651(9) 0.2802(12) 0.333(17) Uani 1 1 d . H 1 H63E H 0.6951 0.7443 0.3105 0.399 Uiso 1 1 calc R H 1 H63F H 0.7296 0.7796 0.2775 0.399 Uiso 1 1 calc R H 1 C634 C 0.6844(9) 0.7376(7) 0.2288(8) 0.268(12) Uani 1 1 d . H 1 H63G H 0.6740 0.7081 0.2388 0.402 Uiso 1 1 calc R H 1 H63H H 0.7219 0.7374 0.2096 0.402 Uiso 1 1 calc R H 1 H63I H 0.6533 0.7496 0.2050 0.402 Uiso 1 1 calc R H 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0602(3) 0.0581(3) 0.0524(3) -0.0014(2) 0.0117(2) -0.0020(2) Mo2 0.0644(3) 0.0450(3) 0.0571(3) -0.0074(2) 0.0062(2) 0.0000(2) Mo3 0.0612(3) 0.0597(3) 0.0428(3) -0.0023(2) -0.0047(2) 0.0010(2) Mo4 0.0450(2) 0.0532(3) 0.0678(3) 0.0025(2) 0.0001(2) 0.0015(2) Mo5 0.0495(3) 0.0474(2) 0.0708(4) 0.0078(2) -0.0012(2) 0.0060(2) Mo6 0.0492(2) 0.0466(2) 0.0531(3) 0.0020(2) -0.0003(2) -0.00530(19) Mo7 0.0455(2) 0.0524(3) 0.0518(3) -0.0005(2) -0.0039(2) 0.00009(19) Mo8 0.0558(4) 0.0457(3) 0.0503(3) 0.0048(2) -0.0033(3) 0.0049(3) Mo9 0.0573(3) 0.0477(2) 0.0539(3) 0.0078(2) 0.0036(2) -0.0029(2) Mo10 0.0446(2) 0.0505(3) 0.0633(3) 0.0097(2) -0.0064(2) -0.00362(19) Mo11 0.0502(3) 0.0494(3) 0.0605(3) 0.0106(2) -0.0078(2) -0.0001(2) Mo12 0.0499(2) 0.0489(2) 0.0544(3) 0.0046(2) 0.0004(2) -0.0064(2) Mo13 0.0462(2) 0.0506(3) 0.0543(3) -0.0044(2) -0.0014(2) -0.00247(19) Mo14 0.0517(3) 0.0429(2) 0.0606(3) 0.0004(2) -0.0059(2) 0.00233(19) Mo15 0.0516(3) 0.0427(2) 0.0563(3) 0.0047(2) -0.0036(2) -0.00316(19) Mo16 0.0594(3) 0.0559(3) 0.0544(3) -0.0043(2) -0.0071(2) -0.0106(2) Mo17 0.0673(3) 0.0623(3) 0.0465(3) 0.0052(2) -0.0063(2) -0.0090(2) Mo18 0.0590(3) 0.0577(3) 0.0531(3) -0.0107(2) 0.0020(2) -0.0016(2) S1 0.0438(6) 0.0408(6) 0.0461(7) 0.0033(5) -0.0002(5) 0.0010(5) S2 0.0454(6) 0.0411(6) 0.0448(7) 0.0021(5) -0.0035(5) -0.0017(5) O1 0.083(3) 0.077(3) 0.059(3) -0.006(2) 0.019(2) -0.003(2) O2 0.093(3) 0.061(3) 0.069(3) -0.021(2) 0.011(3) 0.000(2) O3 0.073(3) 0.079(3) 0.056(3) -0.008(2) -0.003(2) 0.001(2) O4 0.063(3) 0.061(3) 0.060(3) -0.006(2) 0.008(2) -0.003(2) O5 0.070(3) 0.051(3) 0.055(3) -0.009(3) -0.002(2) 0.012(3) O6 0.073(3) 0.059(3) 0.059(3) 0.003(2) 0.000(2) 0.001(2) O7 0.064(2) 0.064(2) 0.051(2) 0.0054(19) 0.0068(19) -0.0017(19) O8 0.058(2) 0.057(2) 0.069(3) 0.000(2) 0.010(2) 0.0011(18) O9 0.062(2) 0.051(2) 0.064(3) -0.0057(19) 0.0011(19) 0.0059(18) O10 0.057(2) 0.0455(19) 0.059(3) -0.0030(18) 0.0030(18) -0.0041(16) O11 0.062(2) 0.057(2) 0.054(2) -0.0050(19) -0.0019(19) -0.0048(18) O12 0.071(2) 0.056(2) 0.045(2) 0.0027(18) -0.0101(18) 0.0017(19) O13 0.053(2) 0.051(2) 0.062(3) 0.0098(19) 0.0080(18) -0.0013(17) O14 0.046(2) 0.061(2) 0.106(4) 0.008(2) 0.000(2) 0.0037(18) O15 0.053(2) 0.047(2) 0.077(3) 0.0015(19) 0.007(2) 0.0035(17) O16 0.058(2) 0.057(2) 0.101(4) 0.016(2) -0.003(2) 0.0113(19) O17 0.051(2) 0.0383(18) 0.074(3) 0.0039(18) -0.0040(19) 0.0014(15) O18 0.065(2) 0.056(2) 0.066(3) 0.006(2) 0.002(2) -0.0119(19) O19 0.054(2) 0.0464(19) 0.055(2) -0.0005(17) -0.0060(17) -0.0017(16) O20 0.046(2) 0.072(3) 0.064(3) 0.003(2) -0.0067(18) -0.0041(18) O21 0.050(2) 0.053(2) 0.049(2) -0.0012(17) -0.0071(16) 0.0010(16) O22 0.078(3) 0.055(2) 0.069(3) 0.011(2) -0.007(2) 0.015(2) O23 0.056(2) 0.053(2) 0.048(2) 0.0078(17) -0.0035(17) 0.0015(17) O24 0.075(3) 0.055(2) 0.068(3) 0.011(2) 0.001(2) -0.012(2) O25 0.050(2) 0.055(2) 0.054(2) 0.0013(18) 0.0041(17) 0.0017(17) O26 0.051(2) 0.050(2) 0.055(2) 0.0038(18) -0.0022(17) -0.0009(16) O27 0.056(2) 0.051(2) 0.052(2) 0.0037(18) -0.0061(17) -0.0044(17) O28 0.053(2) 0.057(2) 0.045(2) -0.0035(17) -0.0004(17) -0.0006(17) O29 0.055(2) 0.052(2) 0.047(2) -0.0018(17) -0.0058(16) 0.0032(16) O30 0.0482(19) 0.052(2) 0.046(2) -0.0015(17) -0.0037(16) -0.0017(16) O31 0.0449(19) 0.0453(19) 0.066(3) 0.0071(18) -0.0056(17) -0.0029(15) O32 0.048(2) 0.063(2) 0.086(3) 0.010(2) -0.007(2) 0.0002(18) O33 0.049(2) 0.051(2) 0.062(3) 0.0097(18) -0.0098(17) -0.0070(16) O34 0.063(2) 0.058(2) 0.083(3) 0.015(2) -0.013(2) 0.0028(19) O35 0.052(2) 0.0468(19) 0.052(2) 0.0107(17) -0.0080(16) -0.0061(16) O36 0.069(3) 0.058(2) 0.068(3) 0.009(2) 0.001(2) -0.016(2) O37 0.0458(19) 0.055(2) 0.052(2) 0.0003(18) 0.0003(16) -0.0004(16) O38 0.049(2) 0.066(2) 0.077(3) -0.006(2) 0.001(2) -0.0041(18) O39 0.0421(18) 0.0434(18) 0.063(3) -0.0053(17) -0.0012(16) 0.0046(15) O40 0.060(2) 0.053(2) 0.076(3) 0.008(2) -0.006(2) 0.0081(18) O41 0.0477(19) 0.0492(19) 0.055(2) 0.0006(17) -0.0020(17) -0.0036(16) O42 0.067(2) 0.049(2) 0.076(3) 0.008(2) -0.005(2) -0.0067(19) O43 0.053(2) 0.060(2) 0.058(3) 0.0019(19) -0.0144(18) -0.0077(17) O44 0.062(2) 0.058(2) 0.052(2) 0.0082(19) -0.0100(18) -0.0081(18) O45 0.058(2) 0.067(2) 0.050(2) 0.0068(19) -0.0023(18) -0.0104(19) O46 0.059(2) 0.056(2) 0.053(2) -0.0078(18) 0.0048(18) -0.0042(18) O47 0.063(2) 0.051(2) 0.058(3) -0.0133(19) 0.0017(19) 0.0020(18) O48 0.065(2) 0.052(2) 0.055(3) -0.0036(18) -0.0122(19) -0.0086(18) O49 0.071(3) 0.061(2) 0.052(3) 0.001(2) -0.006(2) -0.014(2) O50 0.055(2) 0.058(2) 0.056(3) -0.0004(19) 0.0018(18) -0.0051(18) O51 0.059(2) 0.057(2) 0.064(3) -0.005(2) -0.0044(19) -0.0076(18) O52 0.075(3) 0.070(3) 0.070(3) -0.013(2) -0.011(2) -0.009(2) O53 0.087(3) 0.085(3) 0.053(3) 0.005(2) -0.007(2) -0.012(3) O54 0.070(3) 0.070(3) 0.070(3) -0.024(2) 0.011(2) -0.004(2) O55 0.053(2) 0.0453(19) 0.054(2) 0.0032(17) 0.0043(17) -0.0027(16) O56 0.051(2) 0.0428(18) 0.056(2) 0.0037(17) 0.0042(17) 0.0027(15) O57 0.052(2) 0.0465(19) 0.048(2) -0.0010(17) -0.0040(16) 0.0015(16) O58 0.0444(19) 0.0497(19) 0.052(2) 0.0045(17) -0.0040(16) -0.0052(15) O59 0.0509(19) 0.0471(19) 0.044(2) 0.0022(16) -0.0052(16) -0.0028(15) O60 0.0465(19) 0.0479(19) 0.049(2) 0.0025(17) -0.0042(16) -0.0012(15) Mo19 0.0596(3) 0.0646(3) 0.0461(3) -0.0004(2) 0.0045(2) -0.0047(2) Mo20 0.0753(4) 0.0475(3) 0.0795(4) -0.0026(3) 0.0089(3) 0.0022(2) Mo21 0.0690(3) 0.0738(3) 0.0458(3) -0.0039(3) -0.0077(2) -0.0086(3) Mo22 0.0563(3) 0.0486(3) 0.0619(3) 0.0004(2) -0.0018(2) 0.0045(2) Mo23 0.0684(3) 0.0652(3) 0.0702(4) -0.0005(3) 0.0214(3) 0.0014(3) Mo24 0.0568(3) 0.0631(3) 0.0729(4) 0.0055(3) -0.0170(3) -0.0011(2) O101 0.054(2) 0.0472(19) 0.046(2) -0.0032(16) -0.0039(16) -0.0005(16) O102 0.097(4) 0.089(4) 0.109(5) 0.001(3) 0.051(3) -0.003(3) O103 0.057(2) 0.069(2) 0.051(2) -0.003(2) -0.0050(18) -0.0062(19) O104 0.083(3) 0.089(3) 0.058(3) 0.001(2) 0.018(2) -0.004(3) O105 0.072(3) 0.057(2) 0.061(3) 0.007(2) -0.003(2) -0.005(2) O106 0.062(2) 0.062(2) 0.068(3) 0.010(2) 0.012(2) -0.0014(19) O107 0.090(3) 0.079(3) 0.053(3) -0.002(2) 0.019(2) -0.001(3) O108 0.065(2) 0.053(2) 0.074(3) -0.005(2) -0.012(2) -0.0026(19) O109 0.065(3) 0.055(2) 0.096(4) 0.011(2) -0.010(2) 0.009(2) O110 0.048(2) 0.068(3) 0.093(4) 0.005(2) 0.006(2) 0.0035(19) O111 0.090(3) 0.116(4) 0.064(3) -0.001(3) -0.021(3) -0.020(3) O112 0.060(2) 0.062(2) 0.058(3) -0.009(2) 0.0078(19) 0.0058(19) O113 0.059(2) 0.061(2) 0.067(3) 0.009(2) -0.009(2) 0.0022(19) O114 0.086(3) 0.089(3) 0.115(5) 0.012(3) -0.046(3) -0.010(3) O115 0.104(4) 0.054(3) 0.116(5) -0.001(3) 0.004(3) 0.001(3) O116 0.085(3) 0.062(2) 0.069(3) -0.012(2) 0.002(2) -0.012(2) O117 0.081(3) 0.059(2) 0.094(4) -0.008(2) 0.023(3) 0.013(2) O118 0.069(3) 0.077(3) 0.048(3) 0.001(2) -0.003(2) -0.002(2) O119 0.077(3) 0.059(2) 0.088(4) -0.002(2) -0.004(3) 0.009(2) N1 0.090(4) 0.064(3) 0.047(3) -0.002(2) -0.005(3) 0.020(3) C101 0.088(5) 0.072(4) 0.060(4) 0.008(3) 0.001(4) 0.008(4) C102 0.103(6) 0.089(5) 0.054(4) 0.005(4) -0.011(4) 0.000(4) C103 0.124(7) 0.109(6) 0.065(5) 0.005(5) -0.017(5) -0.009(5) C104 0.141(8) 0.114(7) 0.090(7) 0.008(6) -0.039(6) -0.021(6) C111 0.098(5) 0.059(4) 0.068(5) 0.006(3) -0.006(4) 0.020(4) C112 0.162(9) 0.089(6) 0.078(6) -0.021(5) -0.026(6) 0.037(6) C113 0.233(14) 0.116(8) 0.117(10) -0.056(8) -0.069(9) 0.065(9) C114 0.30(2) 0.153(14) 0.22(2) 0.007(14) 0.009(18) 0.010(14) C121 0.101(5) 0.061(4) 0.072(5) 0.000(4) -0.019(4) 0.020(4) C122 0.093(6) 0.090(5) 0.099(7) 0.012(5) -0.007(5) 0.017(5) C123 0.104(6) 0.095(6) 0.115(8) -0.009(5) -0.031(6) 0.013(5) C124 0.093(7) 0.154(10) 0.171(12) 0.028(9) -0.026(7) -0.016(7) C131 0.098(5) 0.091(5) 0.052(4) 0.003(4) 0.003(4) 0.013(4) C132 0.118(7) 0.089(5) 0.082(6) 0.013(5) 0.009(5) 0.014(5) C133 0.161(9) 0.100(7) 0.085(7) -0.001(5) 0.014(6) -0.031(6) C134 0.172(11) 0.145(10) 0.124(10) 0.012(8) -0.007(8) -0.037(9) N2 0.079(4) 0.092(4) 0.061(4) 0.004(3) -0.002(3) -0.002(3) C201 0.116(7) 0.069(5) 0.096(7) 0.017(4) -0.016(5) -0.015(4) C202 0.144(8) 0.115(7) 0.069(6) 0.000(5) -0.013(6) -0.007(6) C203 0.154(10) 0.086(6) 0.132(10) 0.010(6) 0.001(8) -0.023(6) C204 0.248(15) 0.104(8) 0.086(8) -0.004(6) 0.003(9) -0.029(9) C211 0.093(6) 0.138(9) 0.107(8) -0.031(7) -0.017(5) 0.003(6) C212 0.113(7) 0.091(7) 0.186(13) 0.034(8) -0.048(8) -0.008(6) C213 0.117(7) 0.115(7) 0.086(7) -0.004(5) 0.019(6) 0.019(6) C214 0.137(8) 0.071(5) 0.099(7) 0.007(5) 0.001(6) 0.009(5) C221 0.126(7) 0.078(5) 0.087(6) -0.005(5) 0.000(5) -0.017(5) C222 0.137(8) 0.114(7) 0.087(7) -0.001(6) -0.022(6) 0.016(6) C223 0.231(15) 0.094(7) 0.115(10) -0.019(7) 0.009(9) 0.051(8) C224 0.286(19) 0.166(12) 0.114(10) -0.035(9) -0.043(11) 0.127(13) C231 0.073(5) 0.240(13) 0.070(6) -0.016(7) -0.008(5) 0.001(7) C232 0.071(7) 0.77(5) 0.080(9) 0.080(17) -0.010(6) 0.019(15) C233 0.074(6) 0.217(14) 0.110(9) 0.056(9) 0.012(6) 0.024(7) C234 0.144(11) 0.211(16) 0.154(14) -0.004(11) 0.005(10) 0.060(11) N3 0.057(3) 0.070(3) 0.062(3) -0.010(3) 0.006(2) 0.000(2) C301 0.074(4) 0.083(5) 0.076(5) -0.010(4) 0.012(4) -0.001(4) C302 0.087(5) 0.113(6) 0.078(6) -0.022(5) -0.006(4) -0.001(5) C303 0.086(6) 0.180(12) 0.170(12) -0.083(10) 0.000(7) -0.022(7) C304 0.157(11) 0.197(13) 0.108(9) -0.033(9) -0.002(8) -0.061(10) C311 0.072(4) 0.070(4) 0.064(4) -0.008(3) 0.007(3) -0.009(3) C312 0.088(5) 0.080(5) 0.065(5) -0.001(4) 0.011(4) -0.020(4) C313 0.095(5) 0.105(6) 0.064(5) -0.010(4) 0.014(4) -0.031(5) C314 0.115(6) 0.112(6) 0.071(5) -0.024(5) 0.027(5) -0.047(5) C321 0.072(4) 0.097(5) 0.071(5) -0.015(4) 0.015(4) -0.014(4) C322 0.067(4) 0.099(5) 0.082(6) -0.009(4) 0.002(4) 0.006(4) C323 0.072(5) 0.133(7) 0.086(6) -0.032(5) 0.008(4) -0.006(5) C324 0.080(6) 0.199(12) 0.133(10) -0.045(9) -0.016(6) 0.040(7) C331 0.086(5) 0.075(4) 0.071(5) -0.005(4) 0.020(4) 0.004(4) C332 0.111(7) 0.143(9) 0.075(6) 0.005(6) -0.004(5) 0.021(6) C333 0.190(14) 0.156(12) 0.111(10) 0.032(9) -0.014(9) 0.005(11) C334 0.201(15) 0.228(17) 0.135(12) 0.043(11) 0.001(11) 0.100(14) N4 0.052(3) 0.066(3) 0.087(4) 0.000(3) -0.008(3) 0.012(2) C401 0.069(4) 0.072(4) 0.089(6) -0.003(4) -0.001(4) 0.011(3) C402 0.094(6) 0.127(8) 0.109(8) -0.030(6) -0.020(5) 0.031(5) C403 0.105(6) 0.106(6) 0.083(6) -0.001(5) -0.007(5) 0.007(5) C404 0.099(7) 0.142(9) 0.117(9) -0.027(7) -0.004(6) -0.009(6) C411 0.059(4) 0.082(5) 0.086(5) 0.002(4) -0.004(3) 0.006(3) C412 0.079(5) 0.139(8) 0.086(6) -0.009(6) -0.018(4) 0.005(5) C413 0.133(8) 0.151(10) 0.098(8) -0.023(7) -0.006(7) 0.012(7) C414 0.204(15) 0.247(18) 0.137(13) -0.044(13) -0.002(11) 0.030(14) C421 0.050(3) 0.080(5) 0.113(7) 0.000(4) -0.009(4) 0.005(3) C422 0.066(5) 0.086(6) 0.236(14) 0.038(7) -0.013(7) 0.000(4) C423 0.114(8) 0.113(8) 0.266(18) 0.071(10) 0.007(10) 0.011(7) C424 0.171(12) 0.112(9) 0.247(18) 0.078(10) -0.005(12) 0.001(8) C431 0.062(4) 0.069(4) 0.091(6) -0.004(4) -0.016(3) 0.007(3) C432 0.062(4) 0.077(4) 0.097(6) -0.004(4) -0.008(4) 0.009(3) C433 0.072(4) 0.076(5) 0.109(7) 0.004(4) 0.002(4) 0.002(4) C434 0.090(5) 0.092(5) 0.105(7) -0.009(5) -0.011(5) -0.012(4) N5 0.073(3) 0.061(3) 0.061(3) -0.015(3) -0.007(3) 0.021(3) C501 0.071(4) 0.071(4) 0.076(5) -0.019(4) 0.004(3) 0.014(3) C502 0.095(5) 0.076(4) 0.071(5) -0.008(4) 0.000(4) 0.009(4) C503 0.093(5) 0.096(6) 0.073(5) -0.021(4) 0.007(4) -0.014(4) C504 0.124(7) 0.120(7) 0.077(6) -0.014(5) 0.008(5) -0.033(6) C511 0.116(6) 0.061(4) 0.068(5) -0.005(4) -0.016(4) 0.012(4) C512 0.117(7) 0.093(6) 0.116(8) -0.001(6) -0.020(6) -0.019(5) C513 0.144(10) 0.129(9) 0.151(12) 0.009(8) -0.039(8) -0.037(8) C514 0.233(17) 0.216(17) 0.171(16) 0.006(12) -0.036(13) -0.119(14) C521 0.073(4) 0.070(4) 0.076(5) 0.001(4) 0.001(3) 0.024(3) C522 0.087(5) 0.083(5) 0.076(5) -0.011(4) -0.005(4) 0.016(4) C523 0.110(7) 0.129(8) 0.082(7) 0.005(6) -0.003(5) 0.027(6) C524 0.160(10) 0.177(11) 0.084(8) 0.006(7) -0.003(7) 0.026(9) C531 0.076(4) 0.097(5) 0.074(5) -0.023(4) -0.008(4) 0.027(4) C532 0.074(5) 0.135(8) 0.126(9) -0.038(7) -0.004(5) -0.004(5) C533 0.138(11) 0.166(13) 0.176(15) -0.010(11) 0.003(10) 0.009(9) C534 0.166(15) 0.30(3) 0.34(3) 0.12(2) -0.076(17) 0.020(15) N6 0.068(3) 0.071(3) 0.070(4) 0.000(3) -0.012(3) -0.013(3) C601 0.075(4) 0.074(4) 0.071(5) -0.006(4) -0.009(3) -0.011(3) C602 0.083(5) 0.076(4) 0.078(5) 0.006(4) -0.008(4) -0.015(4) C603 0.079(5) 0.081(5) 0.084(6) 0.007(4) -0.009(4) -0.015(4) C604 0.120(7) 0.119(7) 0.078(6) 0.008(5) -0.004(5) -0.029(6) C611 0.081(4) 0.066(4) 0.078(5) 0.004(4) -0.020(4) -0.015(3) C612 0.081(5) 0.096(6) 0.099(7) 0.020(5) -0.028(4) -0.025(4) C613 0.095(6) 0.098(6) 0.102(7) 0.035(5) -0.021(5) -0.004(5) C614 0.107(7) 0.103(7) 0.139(10) 0.010(7) -0.009(6) 0.008(6) C621 0.096(5) 0.075(5) 0.080(5) 0.000(4) -0.023(4) -0.025(4) C622 0.151(9) 0.084(5) 0.078(6) -0.015(5) -0.007(6) -0.011(6) C623 0.224(14) 0.097(7) 0.096(8) 0.000(6) 0.021(8) -0.040(8) C624 0.34(2) 0.138(11) 0.122(12) -0.040(9) 0.058(13) -0.008(13) C631 0.084(6) 0.114(7) 0.120(8) 0.008(6) 0.006(5) 0.007(5) C632 0.186(14) 0.216(17) 0.153(13) -0.054(12) 0.005(11) 0.092(13) C633 0.37(4) 0.28(3) 0.34(4) -0.14(3) -0.10(3) 0.13(3) C634 0.214(18) 0.35(3) 0.24(2) -0.19(2) 0.018(16) 0.054(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo3' Mo2' 3.14(7) . ? Mo1 O1 1.682(4) . ? Mo1 O4 1.824(5) . ? Mo1 O8 1.846(4) . ? Mo1 O6 1.971(5) . ? Mo1 O7 2.019(4) . ? Mo1 O55 2.472(4) . ? Mo2 O2 1.687(4) . ? Mo2 O10 1.816(4) . ? Mo2 O5 1.859(7) . ? Mo2 O4 1.986(5) . ? Mo2 O9 2.000(4) . ? Mo2 O56 2.499(4) . ? Mo3 O3 1.678(5) . ? Mo3 O6 1.838(5) . ? Mo3 O12 1.853(4) . ? Mo3 O5 1.963(7) . ? Mo3 O11 1.993(4) . ? Mo3 O57 2.464(4) . ? Mo4 O14 1.681(4) . ? Mo4 O13 1.830(4) . ? Mo4 O26 1.844(4) . ? Mo4 O15 2.002(4) . ? Mo4 O8 2.006(4) . ? Mo4 O55 2.490(4) . ? Mo5 O16 1.681(4) . ? Mo5 O15 1.822(4) . ? Mo5 O9 1.843(4) . ? Mo5 O17 1.987(4) . ? Mo5 O27 2.007(4) . ? Mo5 O56 2.456(4) . ? Mo6 O18 1.668(4) . ? Mo6 O28 1.830(4) . ? Mo6 O17 1.849(4) . ? Mo6 O19 1.967(4) . ? Mo6 O10 2.027(4) . ? Mo7 O20 1.674(4) . ? Mo7 O19 1.828(4) . ? Mo7 O11 1.844(4) . ? Mo7 O29 1.977(4) . ? Mo7 O21 2.014(4) . ? Mo7 O57 2.467(4) . ? Mo8 O22 1.680(4) . ? Mo8 O21 1.837(4) . ? Mo8 O30 1.842(4) . ? Mo8 O12 1.981(4) . ? Mo8 O23 2.010(4) . ? Mo8 O57 2.504(4) . ? Mo9 O24 1.682(4) . ? Mo9 O23 1.814(4) . ? Mo9 O7 1.844(4) . ? Mo9 O25 2.003(4) . ? Mo9 O13 2.021(4) . ? Mo9 O55 2.485(3) . ? Mo10 O32 1.684(4) . ? Mo10 O33 1.826(4) . ? Mo10 O43 1.852(4) . ? Mo10 O26 1.992(4) . ? Mo10 O31 2.016(4) . ? Mo10 O58 2.443(3) . ? Mo11 O34 1.679(4) . ? Mo11 O27 1.829(4) . ? Mo11 O35 1.847(3) . ? Mo11 O33 1.989(3) . ? Mo11 O44 2.017(4) . ? Mo11 O59 2.485(4) . ? Mo12 O36 1.683(4) . ? Mo12 O37 1.826(4) . ? Mo12 O45 1.835(4) . ? Mo12 O35 2.004(4) . ? Mo12 O28 2.008(4) . ? Mo12 O59 2.463(3) . ? Mo13 O38 1.679(4) . ? Mo13 O39 1.827(4) . ? Mo13 O29 1.844(4) . ? Mo13 O37 1.992(4) . ? Mo13 O46 2.000(4) . ? Mo13 O60 2.514(3) . ? Mo14 O40 1.672(4) . ? Mo14 O41 1.829(3) . ? Mo14 O47 1.854(4) . ? Mo14 O30 1.987(4) . ? Mo14 O39 2.016(3) . ? Mo14 O60 2.452(4) . ? Mo15 O42 1.676(4) . ? Mo15 O25 1.824(4) . ? Mo15 O31 1.830(4) . ? Mo15 O41 1.980(3) . ? Mo15 O48 2.005(4) . ? Mo16 O52 1.691(4) . ? Mo16 O51 1.836(4) . ? Mo16 O48 1.847(4) . ? Mo16 O49 1.992(4) . ? Mo16 O43 2.013(4) . ? Mo16 O58 2.489(4) . ? Mo17 O53 1.677(5) . ? Mo17 O49 1.824(4) . ? Mo17 O44 1.844(4) . ? Mo17 O50 1.975(4) . ? Mo17 O45 2.008(4) . ? Mo17 O59 2.482(4) . ? Mo18 O54 1.677(4) . ? Mo18 O50 1.835(4) . ? Mo18 O46 1.836(4) . ? Mo18 O47 1.993(4) . ? Mo18 O51 1.998(4) . ? Mo18 O60 2.478(4) . ? S1 O56 1.536(4) . ? S1 O55 1.537(4) . ? S1 O57 1.538(4) . ? S2 O58 1.542(4) . ? S2 O60 1.544(4) . ? S2 O59 1.552(4) . ? Mo19 O104 1.692(4) . ? Mo19 O112 1.906(4) . ? Mo19 O118 1.907(4) . ? Mo19 O103 1.941(4) . ? Mo19 O105 1.947(4) . ? Mo19 O101 2.299(4) . ? Mo20 O115 1.688(5) . ? Mo20 O105 1.910(4) . ? Mo20 O109 1.929(5) . ? Mo20 O116 1.931(5) . ? Mo20 O117 1.934(5) . ? Mo20 O101 2.316(4) . ? Mo21 O111 1.673(5) . ? Mo21 O103 1.889(4) . ? Mo21 O116 1.928(5) . ? Mo21 O113 1.930(4) . ? Mo21 O107 1.943(4) . ? Mo21 O101 2.318(4) . ? Mo22 O119 1.683(4) . ? Mo22 O106 1.904(4) . ? Mo22 O108 1.916(4) . ? Mo22 O113 1.933(4) . ? Mo22 O112 1.950(4) . ? Mo22 O101 2.316(4) . ? Mo23 O102 1.671(5) . ? Mo23 O107 1.908(5) . ? Mo23 O117 1.921(4) . ? Mo23 O106 1.927(4) . ? Mo23 O110 1.932(5) . ? Mo23 O101 2.322(4) . ? Mo24 O114 1.668(5) . ? Mo24 O110 1.893(5) . ? Mo24 O109 1.918(4) . ? Mo24 O108 1.930(4) . ? Mo24 O118 1.946(4) . ? Mo24 O101 2.323(4) . ? N1 C131 1.505(9) . ? N1 C121 1.506(8) . ? N1 C101 1.527(9) . ? N1 C111 1.534(8) . ? C101 C102 1.520(10) . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? C102 C103 1.498(11) . ? C102 H10C 0.9700 . ? C102 H10D 0.9700 . ? C103 C104 1.526(12) . ? C103 H10E 0.9700 . ? C103 H10F 0.9700 . ? C104 H10G 0.9600 . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? C111 C112 1.483(11) . ? C111 H11A 0.9700 . ? C111 H11B 0.9700 . ? C112 C113 1.548(14) . ? C112 H11C 0.9700 . ? C112 H11D 0.9700 . ? C113 C114 1.381(19) . ? C113 H11E 0.9700 . ? C113 H11F 0.9700 . ? C114 H11G 0.9600 . ? C114 H11H 0.9600 . ? C114 H11I 0.9600 . ? C121 C122 1.496(11) . ? C121 H12A 0.9700 . ? C121 H12B 0.9700 . ? C122 C123 1.516(11) . ? C122 H12C 0.9700 . ? C122 H12D 0.9700 . ? C123 C124 1.465(12) . ? C123 H12E 0.9700 . ? C123 H12F 0.9700 . ? C124 H12G 0.9600 . ? C124 H12H 0.9600 . ? C124 H12I 0.9600 . ? C131 C132 1.505(11) . ? C131 H13A 0.9700 . ? C131 H13B 0.9700 . ? C132 C133 1.545(12) . ? C132 H13C 0.9700 . ? C132 H13D 0.9700 . ? C133 C134 1.500(13) . ? C133 H13E 0.9700 . ? C133 H13F 0.9700 . ? C134 H13G 0.9600 . ? C134 H13H 0.9600 . ? C134 H13I 0.9600 . ? N2 C221 1.501(10) . ? N2 C231 1.503(10) . ? N2 C201 1.527(10) . ? N2 C211 1.530(11) . ? C201 C202 1.489(12) . ? C201 H20A 0.9700 . ? C201 H20B 0.9700 . ? C202 C203 1.552(13) . ? C202 H20C 0.9700 . ? C202 H20D 0.9700 . ? C203 C204 1.430(14) . ? C203 H20E 0.9700 . ? C203 H20F 0.9700 . ? C204 H20G 0.9600 . ? C204 H20H 0.9600 . ? C204 H20I 0.9600 . ? C211 C212 1.345(13) . ? C211 H21A 0.9700 . ? C211 H21B 0.9700 . ? C212 C213 1.690(15) . ? C212 H21C 0.9700 . ? C212 H21D 0.9700 . ? C213 C214 1.436(12) . ? C213 H21E 0.9700 . ? C213 H21F 0.9700 . ? C214 H21G 0.9600 . ? C214 H21H 0.9600 . ? C214 H21I 0.9600 . ? C221 C222 1.482(13) . ? C221 H22A 0.9700 . ? C221 H22B 0.9700 . ? C222 C223 1.498(14) . ? C222 H22C 0.9700 . ? C222 H22D 0.9700 . ? C223 C224 1.536(18) . ? C223 H22E 0.9700 . ? C223 H22F 0.9700 . ? C224 H22G 0.9600 . ? C224 H22H 0.9600 . ? C224 H22I 0.9600 . ? C231 C232 1.092(13) . ? C231 H23A 0.9700 . ? C231 H23B 0.9700 . ? C232 C233 1.524(14) . ? C232 H23C 0.9700 . ? C232 H23D 0.9700 . ? C233 C234 1.434(17) . ? C233 H23E 0.9700 . ? C233 H23F 0.9700 . ? C234 H23G 0.9600 . ? C234 H23H 0.9600 . ? C234 H23I 0.9600 . ? N3 C311 1.495(8) . ? N3 C321 1.520(8) . ? N3 C301 1.522(9) . ? N3 C331 1.529(9) . ? C301 C302 1.480(10) . ? C301 H30A 0.9700 . ? C301 H30B 0.9700 . ? C302 C303 1.536(12) . ? C302 H30C 0.9700 . ? C302 H30D 0.9700 . ? C303 C304 1.439(14) . ? C303 H30E 0.9700 . ? C303 H30F 0.9700 . ? C304 H30G 0.9600 . ? C304 H30H 0.9600 . ? C304 H30I 0.9600 . ? C311 C312 1.517(9) . ? C311 H31A 0.9700 . ? C311 H31B 0.9700 . ? C312 C313 1.511(9) . ? C312 H31C 0.9700 . ? C312 H31D 0.9700 . ? C313 C314 1.484(10) . ? C313 H31E 0.9700 . ? C313 H31F 0.9700 . ? C314 H31G 0.9600 . ? C314 H31H 0.9600 . ? C314 H31I 0.9600 . ? C321 C322 1.490(10) . ? C321 H32A 0.9700 . ? C321 H32B 0.9700 . ? C322 C323 1.492(10) . ? C322 H32C 0.9700 . ? C322 H32D 0.9700 . ? C323 C324 1.493(13) . ? C323 H32E 0.9700 . ? C323 H32F 0.9700 . ? C324 H32G 0.9600 . ? C324 H32H 0.9600 . ? C324 H32I 0.9600 . ? C331 C332 1.503(11) . ? C331 H33A 0.9700 . ? C331 H33B 0.9700 . ? C332 C333 1.472(15) . ? C332 H33C 0.9700 . ? C332 H33D 0.9700 . ? C333 C334 1.365(16) . ? C333 H33E 0.9700 . ? C333 H33F 0.9700 . ? C334 H33G 0.9600 . ? C334 H33H 0.9600 . ? C334 H33I 0.9600 . ? N4 C411 1.516(9) . ? N4 C421 1.528(8) . ? N4 C431 1.529(8) . ? N4 C401 1.529(9) . ? C401 C402 1.516(11) . ? C401 H40A 0.9700 . ? C401 H40B 0.9700 . ? C402 C403 1.457(11) . ? C402 H40C 0.9700 . ? C402 H40D 0.9700 . ? C403 C404 1.459(12) . ? C403 H40E 0.9700 . ? C403 H40F 0.9700 . ? C404 H40G 0.9600 . ? C404 H40H 0.9600 . ? C404 H40I 0.9600 . ? C411 C412 1.498(11) . ? C411 H41A 0.9700 . ? C411 H41B 0.9700 . ? C412 C413 1.514(13) . ? C412 H41C 0.9700 . ? C412 H41D 0.9700 . ? C413 C414 1.469(15) . ? C413 H41E 0.9700 . ? C413 H41F 0.9700 . ? C414 H41E 0.9600 . ? C414 H41F 0.9600 . ? C414 H41G 0.9600 . ? C421 C422 1.516(11) . ? C421 H42A 0.9700 . ? C421 H42B 0.9700 . ? C422 C423 1.373(13) . ? C422 H42C 0.9700 . ? C422 H42D 0.9700 . ? C423 C424 1.497(14) . ? C423 H42E 0.9700 . ? C423 H42F 0.9700 . ? C424 H42G 0.9600 . ? C424 H42H 0.9600 . ? C424 H42I 0.9600 . ? C431 C432 1.492(9) . ? C431 H43A 0.9700 . ? C431 H43B 0.9700 . ? C432 C433 1.499(10) . ? C432 H43C 0.9700 . ? C432 H43D 0.9700 . ? C433 C434 1.503(10) . ? C433 H43E 0.9700 . ? C433 H43F 0.9700 . ? C434 H43G 0.9600 . ? C434 H43H 0.9600 . ? C434 H43I 0.9600 . ? N5 C511 1.501(9) . ? N5 C521 1.505(8) . ? N5 C531 1.524(9) . ? N5 C501 1.526(8) . ? C501 C502 1.512(10) . ? C501 H50A 0.9700 . ? C501 H50B 0.9700 . ? C502 C503 1.531(10) . ? C502 H50C 0.9700 . ? C502 H50D 0.9700 . ? C503 C504 1.502(12) . ? C503 H50E 0.9700 . ? C503 H50F 0.9700 . ? C504 H50G 0.9600 . ? C504 H50H 0.9600 . ? C504 H50I 0.9600 . ? C511 C512 1.483(11) . ? C511 H51A 0.9700 . ? C511 H51B 0.9700 . ? C512 C513 1.540(13) . ? C512 H51C 0.9700 . ? C512 H51D 0.9700 . ? C513 C514 1.331(16) . ? C513 H51E 0.9700 . ? C513 H51F 0.9700 . ? C514 H51G 0.9600 . ? C514 H51H 0.9600 . ? C514 H51I 0.9600 . ? C521 C522 1.511(10) . ? C521 H52A 0.9700 . ? C521 H52B 0.9700 . ? C522 C523 1.499(11) . ? C522 H52C 0.9700 . ? C522 H52D 0.9700 . ? C523 C524 1.471(13) . ? C523 H52E 0.9700 . ? C523 H52F 0.9700 . ? C524 H52G 0.9600 . ? C524 H52H 0.9600 . ? C524 H52I 0.9600 . ? C531 C532 1.492(12) . ? C531 H53A 0.9700 . ? C531 H53B 0.9700 . ? C532 C533 1.490(14) . ? C532 H53C 0.9700 . ? C532 H53D 0.9700 . ? C533 C534 1.28(2) . ? C533 H53E 0.9700 . ? C533 H53F 0.9700 . ? C534 H53G 0.9600 . ? C534 H53H 0.9600 . ? C534 H53I 0.9600 . ? N6 C601 1.515(9) . ? N6 C631 1.516(10) . ? N6 C621 1.529(9) . ? N6 C611 1.537(8) . ? C601 C602 1.509(9) . ? C601 H60A 0.9700 . ? C601 H60B 0.9700 . ? C602 C603 1.523(10) . ? C602 H60C 0.9700 . ? C602 H60D 0.9700 . ? C603 C604 1.492(11) . ? C603 H60E 0.9700 . ? C603 H60F 0.9700 . ? C604 H60G 0.9600 . ? C604 H60H 0.9600 . ? C604 H60I 0.9600 . ? C611 C612 1.504(10) . ? C611 H61A 0.9700 . ? C611 H61B 0.9700 . ? C612 C613 1.532(11) . ? C612 H61C 0.9700 . ? C612 H61D 0.9700 . ? C613 C614 1.462(13) . ? C613 H61E 0.9700 . ? C613 H61F 0.9700 . ? C614 H61G 0.9600 . ? C614 H61H 0.9600 . ? C614 H61I 0.9600 . ? C621 C622 1.493(11) . ? C621 H62A 0.9700 . ? C621 H62B 0.9700 . ? C622 C623 1.492(13) . ? C622 H62C 0.9700 . ? C622 H62D 0.9700 . ? C623 C624 1.474(17) . ? C623 H62E 0.9700 . ? C623 H62F 0.9700 . ? C624 H62G 0.9600 . ? C624 H62H 0.9600 . ? C624 H62I 0.9600 . ? C631 C632 1.543(17) . ? C631 H63A 0.9700 . ? C631 H63B 0.9700 . ? C632 C633 1.11(2) . ? C632 H63C 0.9700 . ? C632 H63D 0.9700 . ? C633 C634 1.50(2) . ? C633 H63E 0.9700 . ? C633 H63F 0.9700 . ? C634 H63G 0.9600 . ? C634 H63H 0.9600 . ? C634 H63I 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mo1 O4 104.3(2) . . ? O1 Mo1 O8 102.8(2) . . ? O4 Mo1 O8 96.8(2) . . ? O1 Mo1 O6 101.1(2) . . ? O4 Mo1 O6 85.3(2) . . ? O8 Mo1 O6 154.68(19) . . ? O1 Mo1 O7 98.60(19) . . ? O4 Mo1 O7 155.29(18) . . ? O8 Mo1 O7 86.88(18) . . ? O6 Mo1 O7 81.32(19) . . ? O1 Mo1 O55 168.64(18) . . ? O4 Mo1 O55 86.88(16) . . ? O8 Mo1 O55 73.38(15) . . ? O6 Mo1 O55 81.57(17) . . ? O7 Mo1 O55 70.73(14) . . ? O2 Mo2 O10 103.3(2) . . ? O2 Mo2 O5 103.8(3) . . ? O10 Mo2 O5 95.8(2) . . ? O2 Mo2 O4 101.7(2) . . ? O10 Mo2 O4 154.07(18) . . ? O5 Mo2 O4 84.9(3) . . ? O2 Mo2 O9 100.4(2) . . ? O10 Mo2 O9 87.25(18) . . ? O5 Mo2 O9 154.2(2) . . ? O4 Mo2 O9 81.53(19) . . ? O2 Mo2 O56 170.5(2) . . ? O10 Mo2 O56 73.29(14) . . ? O5 Mo2 O56 85.4(2) . . ? O4 Mo2 O56 80.95(15) . . ? O9 Mo2 O56 70.87(14) . . ? O3 Mo3 O6 103.7(2) . . ? O3 Mo3 O12 103.3(2) . . ? O6 Mo3 O12 95.6(2) . . ? O3 Mo3 O5 100.7(2) . . ? O6 Mo3 O5 86.4(3) . . ? O12 Mo3 O5 154.7(2) . . ? O3 Mo3 O11 99.50(19) . . ? O6 Mo3 O11 155.5(2) . . ? O12 Mo3 O11 86.74(17) . . ? O5 Mo3 O11 81.4(2) . . ? O3 Mo3 O57 169.72(17) . . ? O6 Mo3 O57 86.36(18) . . ? O12 Mo3 O57 72.98(15) . . ? O5 Mo3 O57 82.0(2) . . ? O11 Mo3 O57 70.94(14) . . ? O14 Mo4 O13 102.96(19) . . ? O14 Mo4 O26 103.6(2) . . ? O13 Mo4 O26 95.67(17) . . ? O14 Mo4 O15 101.27(18) . . ? O13 Mo4 O15 154.45(17) . . ? O26 Mo4 O15 86.37(17) . . ? O14 Mo4 O8 98.6(2) . . ? O13 Mo4 O8 86.41(18) . . ? O26 Mo4 O8 156.62(16) . . ? O15 Mo4 O8 82.08(17) . . ? O14 Mo4 O55 168.8(2) . . ? O13 Mo4 O55 74.33(14) . . ? O26 Mo4 O55 87.49(15) . . ? O15 Mo4 O55 80.33(14) . . ? O8 Mo4 O55 70.60(14) . . ? O16 Mo5 O15 103.80(19) . . ? O16 Mo5 O9 102.1(2) . . ? O15 Mo5 O9 97.84(19) . . ? O16 Mo5 O17 99.56(18) . . ? O15 Mo5 O17 154.73(15) . . ? O9 Mo5 O17 86.45(17) . . ? O16 Mo5 O27 99.8(2) . . ? O15 Mo5 O27 86.96(17) . . ? O9 Mo5 O27 155.75(16) . . ? O17 Mo5 O27 79.66(16) . . ? O16 Mo5 O56 171.06(17) . . ? O15 Mo5 O56 84.87(15) . . ? O9 Mo5 O56 74.22(15) . . ? O17 Mo5 O56 72.29(13) . . ? O27 Mo5 O56 82.62(14) . . ? O18 Mo6 O28 103.86(19) . . ? O18 Mo6 O17 102.35(19) . . ? O28 Mo6 O17 94.86(17) . . ? O18 Mo6 O19 103.29(18) . . ? O28 Mo6 O19 88.65(17) . . ? O17 Mo6 O19 152.46(16) . . ? O18 Mo6 O10 98.27(18) . . ? O28 Mo6 O10 157.48(16) . . ? O17 Mo6 O10 84.33(17) . . ? O19 Mo6 O10 82.21(16) . . ? O20 Mo7 O19 104.12(18) . . ? O20 Mo7 O11 102.21(19) . . ? O19 Mo7 O11 97.61(18) . . ? O20 Mo7 O29 101.00(18) . . ? O19 Mo7 O29 87.09(16) . . ? O11 Mo7 O29 154.37(16) . . ? O20 Mo7 O21 98.50(18) . . ? O19 Mo7 O21 156.04(15) . . ? O11 Mo7 O21 85.11(16) . . ? O29 Mo7 O21 80.85(15) . . ? O20 Mo7 O57 169.94(17) . . ? O19 Mo7 O57 85.47(14) . . ? O11 Mo7 O57 73.05(15) . . ? O29 Mo7 O57 82.29(14) . . ? O21 Mo7 O57 72.49(13) . . ? O22 Mo8 O21 102.40(19) . . ? O22 Mo8 O30 103.9(2) . . ? O21 Mo8 O30 95.33(16) . . ? O22 Mo8 O12 100.5(2) . . ? O21 Mo8 O12 86.63(17) . . ? O30 Mo8 O12 154.41(16) . . ? O22 Mo8 O23 102.04(19) . . ? O21 Mo8 O23 154.51(15) . . ? O30 Mo8 O23 85.70(16) . . ? O12 Mo8 O23 81.92(16) . . ? O22 Mo8 O57 170.12(19) . . ? O21 Mo8 O57 74.29(14) . . ? O30 Mo8 O57 85.76(14) . . ? O12 Mo8 O57 70.18(14) . . ? O23 Mo8 O57 80.41(13) . . ? O24 Mo9 O23 103.42(19) . . ? O24 Mo9 O7 102.7(2) . . ? O23 Mo9 O7 98.01(18) . . ? O24 Mo9 O25 100.72(19) . . ? O23 Mo9 O25 87.54(16) . . ? O7 Mo9 O25 153.92(17) . . ? O24 Mo9 O13 100.51(19) . . ? O23 Mo9 O13 154.41(15) . . ? O7 Mo9 O13 85.37(18) . . ? O25 Mo9 O13 79.20(16) . . ? O24 Mo9 O55 171.07(17) . . ? O23 Mo9 O55 85.07(14) . . ? O7 Mo9 O55 72.98(15) . . ? O25 Mo9 O55 82.21(14) . . ? O13 Mo9 O55 71.61(13) . . ? O32 Mo10 O33 103.30(18) . . ? O32 Mo10 O43 102.8(2) . . ? O33 Mo10 O43 97.99(18) . . ? O32 Mo10 O26 100.1(2) . . ? O33 Mo10 O26 88.01(17) . . ? O43 Mo10 O26 154.19(16) . . ? O32 Mo10 O31 98.72(18) . . ? O33 Mo10 O31 156.54(15) . . ? O43 Mo10 O31 84.76(17) . . ? O26 Mo10 O31 80.21(16) . . ? O32 Mo10 O58 170.79(16) . . ? O33 Mo10 O58 85.75(14) . . ? O43 Mo10 O58 73.81(15) . . ? O26 Mo10 O58 81.70(14) . . ? O31 Mo10 O58 72.58(13) . . ? O34 Mo11 O27 103.1(2) . . ? O34 Mo11 O35 102.57(18) . . ? O27 Mo11 O35 95.15(17) . . ? O34 Mo11 O33 102.14(18) . . ? O27 Mo11 O33 87.24(17) . . ? O35 Mo11 O33 153.93(16) . . ? O34 Mo11 O44 99.3(2) . . ? O27 Mo11 O44 156.69(16) . . ? O35 Mo11 O44 85.89(16) . . ? O33 Mo11 O44 82.02(16) . . ? O34 Mo11 O59 169.15(19) . . ? O27 Mo11 O59 87.49(14) . . ? O35 Mo11 O59 73.86(14) . . ? O33 Mo11 O59 80.33(13) . . ? O44 Mo11 O59 70.39(14) . . ? O36 Mo12 O37 103.40(19) . . ? O36 Mo12 O45 102.0(2) . . ? O37 Mo12 O45 98.05(18) . . ? O36 Mo12 O35 99.59(18) . . ? O37 Mo12 O35 155.08(15) . . ? O45 Mo12 O35 86.38(17) . . ? O36 Mo12 O28 101.55(19) . . ? O37 Mo12 O28 86.22(16) . . ? O45 Mo12 O28 154.38(16) . . ? O35 Mo12 O28 79.83(15) . . ? O36 Mo12 O59 170.23(18) . . ? O37 Mo12 O59 85.77(14) . . ? O45 Mo12 O59 73.03(14) . . ? O35 Mo12 O59 72.00(13) . . ? O28 Mo12 O59 82.17(14) . . ? O38 Mo13 O39 102.97(19) . . ? O38 Mo13 O29 103.29(19) . . ? O39 Mo13 O29 94.88(16) . . ? O38 Mo13 O37 102.34(18) . . ? O39 Mo13 O37 153.21(15) . . ? O29 Mo13 O37 87.70(16) . . ? O38 Mo13 O46 99.87(19) . . ? O39 Mo13 O46 85.87(17) . . ? O29 Mo13 O46 156.02(16) . . ? O37 Mo13 O46 81.31(16) . . ? O38 Mo13 O60 169.34(17) . . ? O39 Mo13 O60 73.33(14) . . ? O29 Mo13 O60 87.10(14) . . ? O37 Mo13 O60 80.20(13) . . ? O46 Mo13 O60 70.12(14) . . ? O40 Mo14 O41 103.91(18) . . ? O40 Mo14 O47 102.0(2) . . ? O41 Mo14 O47 97.28(17) . . ? O40 Mo14 O30 100.22(19) . . ? O41 Mo14 O30 88.01(16) . . ? O47 Mo14 O30 155.14(16) . . ? O40 Mo14 O39 98.69(18) . . ? O41 Mo14 O39 156.35(15) . . ? O47 Mo14 O39 84.60(16) . . ? O30 Mo14 O39 81.17(15) . . ? O40 Mo14 O60 169.80(16) . . ? O41 Mo14 O60 85.86(14) . . ? O47 Mo14 O60 73.42(15) . . ? O30 Mo14 O60 82.81(14) . . ? O39 Mo14 O60 72.02(13) . . ? O42 Mo15 O25 103.0(2) . . ? O42 Mo15 O31 102.70(18) . . ? O25 Mo15 O31 96.44(17) . . ? O42 Mo15 O41 103.59(18) . . ? O25 Mo15 O41 86.85(16) . . ? O31 Mo15 O41 152.02(16) . . ? O42 Mo15 O48 99.17(19) . . ? O25 Mo15 O48 156.70(16) . . ? O31 Mo15 O48 85.45(17) . . ? O41 Mo15 O48 81.08(16) . . ? O52 Mo16 O51 103.5(2) . . ? O52 Mo16 O48 103.4(2) . . ? O51 Mo16 O48 96.75(18) . . ? O52 Mo16 O49 101.4(2) . . ? O51 Mo16 O49 85.16(18) . . ? O48 Mo16 O49 153.95(17) . . ? O52 Mo16 O43 99.59(19) . . ? O51 Mo16 O43 154.98(16) . . ? O48 Mo16 O43 87.16(17) . . ? O49 Mo16 O43 80.87(17) . . ? O52 Mo16 O58 169.27(18) . . ? O51 Mo16 O58 87.11(15) . . ? O48 Mo16 O58 73.17(14) . . ? O49 Mo16 O58 81.01(15) . . ? O43 Mo16 O58 70.32(14) . . ? O53 Mo17 O49 104.2(2) . . ? O53 Mo17 O44 102.3(2) . . ? O49 Mo17 O44 96.87(18) . . ? O53 Mo17 O50 102.8(2) . . ? O49 Mo17 O50 85.62(18) . . ? O44 Mo17 O50 153.34(18) . . ? O53 Mo17 O45 99.6(2) . . ? O49 Mo17 O45 154.67(18) . . ? O44 Mo17 O45 86.39(17) . . ? O50 Mo17 O45 80.68(16) . . ? O53 Mo17 O59 168.62(18) . . ? O49 Mo17 O59 86.80(15) . . ? O44 Mo17 O59 72.96(15) . . ? O50 Mo17 O59 80.72(14) . . ? O45 Mo17 O59 70.08(14) . . ? O54 Mo18 O50 104.4(2) . . ? O54 Mo18 O46 102.77(19) . . ? O50 Mo18 O46 95.82(18) . . ? O54 Mo18 O47 100.2(2) . . ? O50 Mo18 O47 153.66(16) . . ? O46 Mo18 O47 87.82(17) . . ? O54 Mo18 O51 100.43(19) . . ? O50 Mo18 O51 84.38(17) . . ? O46 Mo18 O51 155.96(17) . . ? O47 Mo18 O51 81.96(17) . . ? O54 Mo18 O60 170.00(19) . . ? O50 Mo18 O60 85.27(15) . . ? O46 Mo18 O60 73.33(14) . . ? O47 Mo18 O60 70.76(13) . . ? O51 Mo18 O60 82.76(14) . . ? O56 S1 O55 103.3(2) . . ? O56 S1 O57 103.0(2) . . ? O55 S1 O57 103.0(2) . . ? O58 S2 O60 102.9(2) . . ? O58 S2 O59 103.4(2) . . ? O60 S2 O59 102.7(2) . . ? Mo1 O4 Mo2 151.7(3) . . ? Mo2 O5 Mo3 150.1(4) . . ? Mo3 O6 Mo1 150.0(3) . . ? Mo9 O7 Mo1 127.4(2) . . ? Mo1 O8 Mo4 127.5(2) . . ? Mo5 O9 Mo2 126.8(2) . . ? Mo2 O10 Mo6 129.34(19) . . ? Mo7 O11 Mo3 127.4(2) . . ? Mo3 O12 Mo8 128.5(2) . . ? Mo4 O13 Mo9 126.6(2) . . ? Mo5 O15 Mo4 155.2(2) . . ? Mo6 O17 Mo5 127.6(2) . . ? Mo7 O19 Mo6 154.0(2) . . ? Mo8 O21 Mo7 125.92(19) . . ? Mo9 O23 Mo8 154.9(2) . . ? Mo15 O25 Mo9 145.2(2) . . ? Mo4 O26 Mo10 143.5(2) . . ? Mo11 O27 Mo5 144.8(2) . . ? Mo6 O28 Mo12 145.6(2) . . ? Mo13 O29 Mo7 143.4(2) . . ? Mo8 O30 Mo14 142.1(2) . . ? Mo15 O31 Mo10 126.76(19) . . ? Mo10 O33 Mo11 154.1(2) . . ? Mo11 O35 Mo12 126.20(18) . . ? Mo12 O37 Mo13 154.6(2) . . ? Mo13 O39 Mo14 126.97(19) . . ? Mo14 O41 Mo15 154.2(2) . . ? Mo10 O43 Mo16 126.8(2) . . ? Mo17 O44 Mo11 127.9(2) . . ? Mo12 O45 Mo17 128.1(2) . . ? Mo18 O46 Mo13 128.6(2) . . ? Mo14 O47 Mo18 127.05(19) . . ? Mo16 O48 Mo15 129.0(2) . . ? Mo17 O49 Mo16 150.6(3) . . ? Mo18 O50 Mo17 152.1(2) . . ? Mo16 O51 Mo18 150.1(2) . . ? S1 O55 Mo1 132.0(2) . . ? S1 O55 Mo9 124.43(19) . . ? Mo1 O55 Mo9 88.72(12) . . ? S1 O55 Mo4 122.8(2) . . ? Mo1 O55 Mo4 88.28(12) . . ? Mo9 O55 Mo4 87.51(11) . . ? S1 O56 Mo5 124.9(2) . . ? S1 O56 Mo2 132.6(2) . . ? Mo5 O56 Mo2 87.85(11) . . ? S1 O57 Mo3 132.4(2) . . ? S1 O57 Mo7 124.1(2) . . ? Mo3 O57 Mo7 88.51(12) . . ? S1 O57 Mo8 123.2(2) . . ? Mo3 O57 Mo8 88.09(12) . . ? Mo7 O57 Mo8 87.29(11) . . ? S2 O58 Mo10 123.6(2) . . ? S2 O58 Mo16 132.7(2) . . ? Mo10 O58 Mo16 88.96(12) . . ? S2 O59 Mo12 124.7(2) . . ? S2 O59 Mo17 131.5(2) . . ? Mo12 O59 Mo17 88.68(12) . . ? S2 O59 Mo11 122.61(19) . . ? Mo12 O59 Mo11 87.93(11) . . ? Mo17 O59 Mo11 88.61(12) . . ? S2 O60 Mo14 123.6(2) . . ? S2 O60 Mo18 132.5(2) . . ? Mo14 O60 Mo18 88.63(12) . . ? S2 O60 Mo13 123.52(19) . . ? Mo14 O60 Mo13 87.68(11) . . ? Mo18 O60 Mo13 87.64(11) . . ? O104 Mo19 O112 104.1(2) . . ? O104 Mo19 O118 103.4(2) . . ? O112 Mo19 O118 88.16(19) . . ? O104 Mo19 O103 103.0(2) . . ? O112 Mo19 O103 87.29(18) . . ? O118 Mo19 O103 153.50(17) . . ? O104 Mo19 O105 101.6(2) . . ? O112 Mo19 O105 154.28(17) . . ? O118 Mo19 O105 87.06(19) . . ? O103 Mo19 O105 85.82(18) . . ? O104 Mo19 O101 178.16(19) . . ? O112 Mo19 O101 77.57(14) . . ? O118 Mo19 O101 77.40(16) . . ? O103 Mo19 O101 76.13(15) . . ? O105 Mo19 O101 76.72(15) . . ? O115 Mo20 O105 103.9(2) . . ? O115 Mo20 O109 104.0(2) . . ? O105 Mo20 O109 87.5(2) . . ? O115 Mo20 O116 102.6(2) . . ? O105 Mo20 O116 87.32(19) . . ? O109 Mo20 O116 153.33(18) . . ? O115 Mo20 O117 102.6(2) . . ? O105 Mo20 O117 153.44(17) . . ? O109 Mo20 O117 86.3(2) . . ? O116 Mo20 O117 86.8(2) . . ? O115 Mo20 O101 178.9(2) . . ? O105 Mo20 O101 76.99(15) . . ? O109 Mo20 O101 76.64(15) . . ? O116 Mo20 O101 76.70(16) . . ? O117 Mo20 O101 76.45(15) . . ? O111 Mo21 O103 103.1(2) . . ? O111 Mo21 O116 103.7(2) . . ? O103 Mo21 O116 87.07(19) . . ? O111 Mo21 O113 102.8(2) . . ? O103 Mo21 O113 87.55(18) . . ? O116 Mo21 O113 153.48(19) . . ? O111 Mo21 O107 103.9(2) . . ? O103 Mo21 O107 152.9(2) . . ? O116 Mo21 O107 86.5(2) . . ? O113 Mo21 O107 86.58(19) . . ? O111 Mo21 O101 179.5(2) . . ? O103 Mo21 O101 76.62(15) . . ? O116 Mo21 O101 76.70(17) . . ? O113 Mo21 O101 76.79(15) . . ? O107 Mo21 O101 76.31(18) . . ? O119 Mo22 O106 104.0(2) . . ? O119 Mo22 O108 102.8(2) . . ? O106 Mo22 O108 88.5(2) . . ? O119 Mo22 O113 103.4(2) . . ? O106 Mo22 O113 87.28(19) . . ? O108 Mo22 O113 153.65(17) . . ? O119 Mo22 O112 102.5(2) . . ? O106 Mo22 O112 153.55(17) . . ? O108 Mo22 O112 86.26(19) . . ? O113 Mo22 O112 86.04(18) . . ? O119 Mo22 O101 178.8(2) . . ? O106 Mo22 O101 77.22(15) . . ? O108 Mo22 O101 76.92(15) . . ? O113 Mo22 O101 76.79(15) . . ? O112 Mo22 O101 76.35(15) . . ? O102 Mo23 O107 103.2(3) . . ? O102 Mo23 O117 103.3(2) . . ? O107 Mo23 O117 87.7(2) . . ? O102 Mo23 O106 103.5(2) . . ? O107 Mo23 O106 86.9(2) . . ? O117 Mo23 O106 153.14(18) . . ? O102 Mo23 O110 104.2(3) . . ? O107 Mo23 O110 152.67(18) . . ? O117 Mo23 O110 86.7(2) . . ? O106 Mo23 O110 86.17(19) . . ? O102 Mo23 O101 179.9(2) . . ? O107 Mo23 O101 76.84(15) . . ? O117 Mo23 O101 76.52(16) . . ? O106 Mo23 O101 76.63(15) . . ? O110 Mo23 O101 75.84(15) . . ? O114 Mo24 O110 104.5(3) . . ? O114 Mo24 O109 105.0(2) . . ? O110 Mo24 O109 87.8(2) . . ? O114 Mo24 O108 101.8(2) . . ? O110 Mo24 O108 87.15(19) . . ? O109 Mo24 O108 153.12(19) . . ? O114 Mo24 O118 102.9(3) . . ? O110 Mo24 O118 152.62(19) . . ? O109 Mo24 O118 86.55(19) . . ? O108 Mo24 O118 85.89(19) . . ? O114 Mo24 O101 178.0(2) . . ? O110 Mo24 O101 76.53(16) . . ? O109 Mo24 O101 76.66(16) . . ? O108 Mo24 O101 76.49(15) . . ? O118 Mo24 O101 76.10(16) . . ? Mo19 O101 Mo20 90.27(13) . . ? Mo19 O101 Mo22 90.18(12) . . ? Mo20 O101 Mo22 179.47(19) . . ? Mo19 O101 Mo21 90.10(12) . . ? Mo20 O101 Mo21 90.15(13) . . ? Mo22 O101 Mo21 90.14(13) . . ? Mo19 O101 Mo23 179.55(18) . . ? Mo20 O101 Mo23 90.17(12) . . ? Mo22 O101 Mo23 89.38(13) . . ? Mo21 O101 Mo23 90.00(13) . . ? Mo19 O101 Mo24 90.16(13) . . ? Mo20 O101 Mo24 89.89(13) . . ? Mo22 O101 Mo24 89.82(12) . . ? Mo21 O101 Mo24 179.7(2) . . ? Mo23 O101 Mo24 89.74(12) . . ? Mo21 O103 Mo19 117.14(19) . . ? Mo20 O105 Mo19 116.0(2) . . ? Mo22 O106 Mo23 116.8(2) . . ? Mo23 O107 Mo21 116.9(2) . . ? Mo22 O108 Mo24 116.7(2) . . ? Mo24 O109 Mo20 116.8(2) . . ? Mo24 O110 Mo23 117.9(2) . . ? Mo19 O112 Mo22 115.90(19) . . ? Mo21 O113 Mo22 116.3(2) . . ? Mo21 O116 Mo20 116.4(2) . . ? Mo23 O117 Mo20 116.9(2) . . ? Mo19 O118 Mo24 116.3(2) . . ? C131 N1 C121 108.2(6) . . ? C131 N1 C101 111.0(6) . . ? C121 N1 C101 108.7(5) . . ? C131 N1 C111 109.8(5) . . ? C121 N1 C111 110.9(6) . . ? C101 N1 C111 108.4(5) . . ? C102 C101 N1 115.5(6) . . ? C102 C101 H10A 108.4 . . ? N1 C101 H10A 108.4 . . ? C102 C101 H10B 108.4 . . ? N1 C101 H10B 108.4 . . ? H10A C101 H10B 107.5 . . ? C103 C102 C101 110.6(7) . . ? C103 C102 H10C 109.5 . . ? C101 C102 H10C 109.5 . . ? C103 C102 H10D 109.5 . . ? C101 C102 H10D 109.5 . . ? H10C C102 H10D 108.1 . . ? C102 C103 C104 111.8(8) . . ? C102 C103 H10E 109.3 . . ? C104 C103 H10E 109.3 . . ? C102 C103 H10F 109.3 . . ? C104 C103 H10F 109.3 . . ? H10E C103 H10F 107.9 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C112 C111 N1 117.0(6) . . ? C112 C111 H11A 108.1 . . ? N1 C111 H11A 108.1 . . ? C112 C111 H11B 108.1 . . ? N1 C111 H11B 108.1 . . ? H11A C111 H11B 107.3 . . ? C111 C112 C113 108.1(8) . . ? C111 C112 H11C 110.1 . . ? C113 C112 H11C 110.1 . . ? C111 C112 H11D 110.1 . . ? C113 C112 H11D 110.1 . . ? H11C C112 H11D 108.4 . . ? C114 C113 C112 115.5(12) . . ? C114 C113 H11E 108.4 . . ? C112 C113 H11E 108.4 . . ? C114 C113 H11F 108.4 . . ? C112 C113 H11F 108.4 . . ? H11E C113 H11F 107.5 . . ? C113 C114 H11G 109.5 . . ? C113 C114 H11H 109.5 . . ? H11G C114 H11H 109.5 . . ? C113 C114 H11I 109.5 . . ? H11G C114 H11I 109.5 . . ? H11H C114 H11I 109.5 . . ? C122 C121 N1 116.0(6) . . ? C122 C121 H12A 108.3 . . ? N1 C121 H12A 108.3 . . ? C122 C121 H12B 108.3 . . ? N1 C121 H12B 108.3 . . ? H12A C121 H12B 107.4 . . ? C121 C122 C123 112.1(7) . . ? C121 C122 H12C 109.2 . . ? C123 C122 H12C 109.2 . . ? C121 C122 H12D 109.2 . . ? C123 C122 H12D 109.2 . . ? H12C C122 H12D 107.9 . . ? C124 C123 C122 115.3(9) . . ? C124 C123 H12E 108.5 . . ? C122 C123 H12E 108.5 . . ? C124 C123 H12F 108.5 . . ? C122 C123 H12F 108.5 . . ? H12E C123 H12F 107.5 . . ? C123 C124 H12G 109.5 . . ? C123 C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C123 C124 H12I 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? N1 C131 C132 116.0(6) . . ? N1 C131 H13A 108.3 . . ? C132 C131 H13A 108.3 . . ? N1 C131 H13B 108.3 . . ? C132 C131 H13B 108.3 . . ? H13A C131 H13B 107.4 . . ? C131 C132 C133 110.8(7) . . ? C131 C132 H13C 109.5 . . ? C133 C132 H13C 109.5 . . ? C131 C132 H13D 109.5 . . ? C133 C132 H13D 109.5 . . ? H13C C132 H13D 108.1 . . ? C134 C133 C132 111.9(9) . . ? C134 C133 H13E 109.2 . . ? C132 C133 H13E 109.2 . . ? C134 C133 H13F 109.2 . . ? C132 C133 H13F 109.2 . . ? H13E C133 H13F 107.9 . . ? C133 C134 H13G 109.5 . . ? C133 C134 H13H 109.5 . . ? H13G C134 H13H 109.5 . . ? C133 C134 H13I 109.5 . . ? H13G C134 H13I 109.5 . . ? H13H C134 H13I 109.5 . . ? C221 N2 C231 107.7(7) . . ? C221 N2 C201 110.8(6) . . ? C231 N2 C201 110.0(7) . . ? C221 N2 C211 115.1(7) . . ? C231 N2 C211 109.4(7) . . ? C201 N2 C211 103.8(6) . . ? C202 C201 N2 118.4(7) . . ? C202 C201 H20A 107.7 . . ? N2 C201 H20A 107.7 . . ? C202 C201 H20B 107.7 . . ? N2 C201 H20B 107.7 . . ? H20A C201 H20B 107.1 . . ? C201 C202 C203 112.3(9) . . ? C201 C202 H20C 109.2 . . ? C203 C202 H20C 109.2 . . ? C201 C202 H20D 109.2 . . ? C203 C202 H20D 109.2 . . ? H20C C202 H20D 107.9 . . ? C204 C203 C202 116.9(10) . . ? C204 C203 H20E 108.1 . . ? C202 C203 H20E 108.1 . . ? C204 C203 H20F 108.1 . . ? C202 C203 H20F 108.1 . . ? H20E C203 H20F 107.3 . . ? C203 C204 H20G 109.5 . . ? C203 C204 H20H 109.5 . . ? H20G C204 H20H 109.5 . . ? C203 C204 H20I 109.5 . . ? H20G C204 H20I 109.5 . . ? H20H C204 H20I 109.5 . . ? C212 C211 N2 116.9(10) . . ? C212 C211 H21A 108.1 . . ? N2 C211 H21A 108.1 . . ? C212 C211 H21B 108.1 . . ? N2 C211 H21B 108.1 . . ? H21A C211 H21B 107.3 . . ? C211 C212 C213 107.6(9) . . ? C211 C212 H21C 110.2 . . ? C213 C212 H21C 110.2 . . ? C211 C212 H21D 110.2 . . ? C213 C212 H21D 110.2 . . ? H21C C212 H21D 108.5 . . ? C214 C213 C212 111.3(8) . . ? C214 C213 H21E 109.4 . . ? C212 C213 H21E 109.4 . . ? C214 C213 H21F 109.4 . . ? C212 C213 H21F 109.4 . . ? H21E C213 H21F 108.0 . . ? C213 C214 H21G 109.5 . . ? C213 C214 H21H 109.5 . . ? H21G C214 H21H 109.5 . . ? C213 C214 H21I 109.5 . . ? H21G C214 H21I 109.5 . . ? H21H C214 H21I 109.5 . . ? C222 C221 N2 117.3(8) . . ? C222 C221 H22A 108.0 . . ? N2 C221 H22A 108.0 . . ? C222 C221 H22B 108.0 . . ? N2 C221 H22B 108.0 . . ? H22A C221 H22B 107.2 . . ? C221 C222 C223 111.4(10) . . ? C221 C222 H22C 109.3 . . ? C223 C222 H22C 109.3 . . ? C221 C222 H22D 109.3 . . ? C223 C222 H22D 109.3 . . ? H22C C222 H22D 108.0 . . ? C222 C223 C224 113.0(12) . . ? C222 C223 H22E 109.0 . . ? C224 C223 H22E 109.0 . . ? C222 C223 H22F 109.0 . . ? C224 C223 H22F 109.0 . . ? H22E C223 H22F 107.8 . . ? C223 C224 H22G 109.5 . . ? C223 C224 H22H 109.5 . . ? H22G C224 H22H 109.5 . . ? C223 C224 H22I 109.5 . . ? H22G C224 H22I 109.5 . . ? H22H C224 H22I 109.5 . . ? C232 C231 N2 140.2(11) . . ? C232 C231 H23A 102.0 . . ? N2 C231 H23A 102.0 . . ? C232 C231 H23B 102.0 . . ? N2 C231 H23B 102.0 . . ? H23A C231 H23B 104.8 . . ? C231 C232 C233 133.6(13) . . ? C231 C232 H23C 103.8 . . ? C233 C232 H23C 103.8 . . ? C231 C232 H23D 103.8 . . ? C233 C232 H23D 103.8 . . ? H23C C232 H23D 105.4 . . ? C234 C233 C232 112.1(14) . . ? C234 C233 H23E 109.2 . . ? C232 C233 H23E 109.2 . . ? C234 C233 H23F 109.2 . . ? C232 C233 H23F 109.2 . . ? H23E C233 H23F 107.9 . . ? C233 C234 H23G 109.5 . . ? C233 C234 H23H 109.5 . . ? H23G C234 H23H 109.5 . . ? C233 C234 H23I 109.5 . . ? H23G C234 H23I 109.5 . . ? H23H C234 H23I 109.5 . . ? C311 N3 C321 111.8(5) . . ? C311 N3 C301 109.1(5) . . ? C321 N3 C301 109.4(5) . . ? C311 N3 C331 109.5(5) . . ? C321 N3 C331 107.0(5) . . ? C301 N3 C331 110.1(6) . . ? C302 C301 N3 117.9(6) . . ? C302 C301 H30A 107.8 . . ? N3 C301 H30A 107.8 . . ? C302 C301 H30B 107.8 . . ? N3 C301 H30B 107.8 . . ? H30A C301 H30B 107.2 . . ? C301 C302 C303 110.5(7) . . ? C301 C302 H30C 109.5 . . ? C303 C302 H30C 109.5 . . ? C301 C302 H30D 109.5 . . ? C303 C302 H30D 109.5 . . ? H30C C302 H30D 108.1 . . ? C304 C303 C302 119.3(10) . . ? C304 C303 H30E 107.5 . . ? C302 C303 H30E 107.5 . . ? C304 C303 H30F 107.5 . . ? C302 C303 H30F 107.5 . . ? H30E C303 H30F 107.0 . . ? C303 C304 H30G 109.5 . . ? C303 C304 H30H 109.5 . . ? H30G C304 H30H 109.5 . . ? C303 C304 H30I 109.5 . . ? H30G C304 H30I 109.5 . . ? H30H C304 H30I 109.5 . . ? N3 C311 C312 117.2(5) . . ? N3 C311 H31A 108.0 . . ? C312 C311 H31A 108.0 . . ? N3 C311 H31B 108.0 . . ? C312 C311 H31B 108.0 . . ? H31A C311 H31B 107.2 . . ? C313 C312 C311 111.6(6) . . ? C313 C312 H31C 109.3 . . ? C311 C312 H31C 109.3 . . ? C313 C312 H31D 109.3 . . ? C311 C312 H31D 109.3 . . ? H31C C312 H31D 108.0 . . ? C314 C313 C312 113.3(6) . . ? C314 C313 H31E 108.9 . . ? C312 C313 H31E 108.9 . . ? C314 C313 H31F 108.9 . . ? C312 C313 H31F 108.9 . . ? H31E C313 H31F 107.7 . . ? C313 C314 H31G 109.5 . . ? C313 C314 H31H 109.5 . . ? H31G C314 H31H 109.5 . . ? C313 C314 H31I 109.5 . . ? H31G C314 H31I 109.5 . . ? H31H C314 H31I 109.5 . . ? C322 C321 N3 117.9(6) . . ? C322 C321 H32A 107.8 . . ? N3 C321 H32A 107.8 . . ? C322 C321 H32B 107.8 . . ? N3 C321 H32B 107.8 . . ? H32A C321 H32B 107.2 . . ? C321 C322 C323 111.5(7) . . ? C321 C322 H32C 109.3 . . ? C323 C322 H32C 109.3 . . ? C321 C322 H32D 109.3 . . ? C323 C322 H32D 109.3 . . ? H32C C322 H32D 108.0 . . ? C322 C323 C324 114.7(9) . . ? C322 C323 H32E 108.6 . . ? C324 C323 H32E 108.6 . . ? C322 C323 H32F 108.6 . . ? C324 C323 H32F 108.6 . . ? H32E C323 H32F 107.6 . . ? C323 C324 H32G 109.5 . . ? C323 C324 H32H 109.5 . . ? H32G C324 H32H 109.5 . . ? C323 C324 H32I 109.5 . . ? H32G C324 H32I 109.5 . . ? H32H C324 H32I 109.5 . . ? C332 C331 N3 117.2(6) . . ? C332 C331 H33A 108.0 . . ? N3 C331 H33A 108.0 . . ? C332 C331 H33B 108.0 . . ? N3 C331 H33B 108.0 . . ? H33A C331 H33B 107.2 . . ? C333 C332 C331 113.7(9) . . ? C333 C332 H33C 108.8 . . ? C331 C332 H33C 108.8 . . ? C333 C332 H33D 108.8 . . ? C331 C332 H33D 108.8 . . ? H33C C332 H33D 107.7 . . ? C334 C333 C332 117.4(13) . . ? C334 C333 H33E 107.9 . . ? C332 C333 H33E 108.0 . . ? C334 C333 H33F 108.0 . . ? C332 C333 H33F 108.0 . . ? H33E C333 H33F 107.2 . . ? C333 C334 H33G 109.5 . . ? C333 C334 H33H 109.5 . . ? H33G C334 H33H 109.5 . . ? C333 C334 H33I 109.5 . . ? H33G C334 H33I 109.5 . . ? H33H C334 H33I 109.5 . . ? C411 N4 C421 110.5(6) . . ? C411 N4 C431 110.5(5) . . ? C421 N4 C431 108.2(5) . . ? C411 N4 C401 107.6(5) . . ? C421 N4 C401 110.4(6) . . ? C431 N4 C401 109.6(6) . . ? C402 C401 N4 114.4(6) . . ? C402 C401 H40A 108.7 . . ? N4 C401 H40A 108.7 . . ? C402 C401 H40B 108.7 . . ? N4 C401 H40B 108.7 . . ? H40A C401 H40B 107.6 . . ? C403 C402 C401 114.8(7) . . ? C403 C402 H40C 108.6 . . ? C401 C402 H40C 108.6 . . ? C403 C402 H40D 108.6 . . ? C401 C402 H40D 108.6 . . ? H40C C402 H40D 107.5 . . ? C402 C403 C404 113.1(8) . . ? C402 C403 H40E 109.0 . . ? C404 C403 H40E 109.0 . . ? C402 C403 H40F 109.0 . . ? C404 C403 H40F 109.0 . . ? H40E C403 H40F 107.8 . . ? C403 C404 H40G 109.5 . . ? C403 C404 H40H 109.5 . . ? H40G C404 H40H 109.5 . . ? C403 C404 H40I 109.5 . . ? H40G C404 H40I 109.5 . . ? H40H C404 H40I 109.5 . . ? C412 C411 N4 115.6(6) . . ? C412 C411 H41A 108.4 . . ? N4 C411 H41A 108.4 . . ? C412 C411 H41B 108.4 . . ? N4 C411 H41B 108.4 . . ? H41A C411 H41B 107.4 . . ? C411 C412 C413 110.4(7) . . ? C411 C412 H41C 109.6 . . ? C413 C412 H41C 109.6 . . ? C411 C412 H41D 109.6 . . ? C413 C412 H41D 109.6 . . ? H41C C412 H41D 108.1 . . ? C414 C413 C412 112.0(11) . . ? C414 C413 H41E 109.2 . . ? C412 C413 H41E 109.2 . . ? C414 C413 H41F 109.2 . . ? C412 C413 H41F 109.2 . . ? H41E C413 H41F 107.9 . . ? C413 C414 H41E 109.5 . . ? C413 C414 H41F 109.5 . . ? H41E C414 H41F 109.5 . . ? C413 C414 H41G 109.5 . . ? H41E C414 H41G 109.5 . . ? H41F C414 H41G 109.5 . . ? C422 C421 N4 115.8(6) . . ? C422 C421 H42A 108.3 . . ? N4 C421 H42A 108.3 . . ? C422 C421 H42B 108.3 . . ? N4 C421 H42B 108.3 . . ? H42A C421 H42B 107.4 . . ? C423 C422 C421 119.3(8) . . ? C423 C422 H42C 107.5 . . ? C421 C422 H42C 107.5 . . ? C423 C422 H42D 107.5 . . ? C421 C422 H42D 107.5 . . ? H42C C422 H42D 107.0 . . ? C422 C423 C424 117.3(10) . . ? C422 C423 H42E 108.0 . . ? C424 C423 H42E 108.0 . . ? C422 C423 H42F 108.0 . . ? C424 C423 H42F 108.0 . . ? H42E C423 H42F 107.2 . . ? C423 C424 H42G 109.5 . . ? C423 C424 H42H 109.5 . . ? H42G C424 H42H 109.5 . . ? C423 C424 H42I 109.5 . . ? H42G C424 H42I 109.5 . . ? H42H C424 H42I 109.5 . . ? C432 C431 N4 116.1(5) . . ? C432 C431 H43A 108.3 . . ? N4 C431 H43A 108.3 . . ? C432 C431 H43B 108.3 . . ? N4 C431 H43B 108.3 . . ? H43A C431 H43B 107.4 . . ? C431 C432 C433 112.7(6) . . ? C431 C432 H43C 109.0 . . ? C433 C432 H43C 109.0 . . ? C431 C432 H43D 109.0 . . ? C433 C432 H43D 109.0 . . ? H43C C432 H43D 107.8 . . ? C432 C433 C434 114.3(7) . . ? C432 C433 H43E 108.7 . . ? C434 C433 H43E 108.7 . . ? C432 C433 H43F 108.7 . . ? C434 C433 H43F 108.7 . . ? H43E C433 H43F 107.6 . . ? C433 C434 H43G 109.5 . . ? C433 C434 H43H 109.5 . . ? H43G C434 H43H 109.5 . . ? C433 C434 H43I 109.5 . . ? H43G C434 H43I 109.5 . . ? H43H C434 H43I 109.5 . . ? C511 N5 C521 110.3(5) . . ? C511 N5 C531 107.2(5) . . ? C521 N5 C531 111.1(6) . . ? C511 N5 C501 111.1(6) . . ? C521 N5 C501 107.0(5) . . ? C531 N5 C501 110.2(5) . . ? C502 C501 N5 115.8(5) . . ? C502 C501 H50A 108.3 . . ? N5 C501 H50A 108.3 . . ? C502 C501 H50B 108.3 . . ? N5 C501 H50B 108.3 . . ? H50A C501 H50B 107.4 . . ? C501 C502 C503 110.3(6) . . ? C501 C502 H50C 109.6 . . ? C503 C502 H50C 109.6 . . ? C501 C502 H50D 109.6 . . ? C503 C502 H50D 109.6 . . ? H50C C502 H50D 108.1 . . ? C504 C503 C502 112.3(7) . . ? C504 C503 H50E 109.1 . . ? C502 C503 H50E 109.1 . . ? C504 C503 H50F 109.1 . . ? C502 C503 H50F 109.1 . . ? H50E C503 H50F 107.9 . . ? C503 C504 H50G 109.5 . . ? C503 C504 H50H 109.5 . . ? H50G C504 H50H 109.5 . . ? C503 C504 H50I 109.5 . . ? H50G C504 H50I 109.5 . . ? H50H C504 H50I 109.5 . . ? C512 C511 N5 116.9(6) . . ? C512 C511 H51A 108.1 . . ? N5 C511 H51A 108.1 . . ? C512 C511 H51B 108.1 . . ? N5 C511 H51B 108.1 . . ? H51A C511 H51B 107.3 . . ? C511 C512 C513 109.2(9) . . ? C511 C512 H51C 109.8 . . ? C513 C512 H51C 109.8 . . ? C511 C512 H51D 109.8 . . ? C513 C512 H51D 109.8 . . ? H51C C512 H51D 108.3 . . ? C514 C513 C512 115.0(13) . . ? C514 C513 H51E 108.5 . . ? C512 C513 H51E 108.5 . . ? C514 C513 H51F 108.5 . . ? C512 C513 H51F 108.5 . . ? H51E C513 H51F 107.5 . . ? C513 C514 H51G 109.5 . . ? C513 C514 H51H 109.5 . . ? H51G C514 H51H 109.5 . . ? C513 C514 H51I 109.5 . . ? H51G C514 H51I 109.5 . . ? H51H C514 H51I 109.5 . . ? N5 C521 C522 117.4(5) . . ? N5 C521 H52A 107.9 . . ? C522 C521 H52A 107.9 . . ? N5 C521 H52B 107.9 . . ? C522 C521 H52B 107.9 . . ? H52A C521 H52B 107.2 . . ? C523 C522 C521 110.9(6) . . ? C523 C522 H52C 109.5 . . ? C521 C522 H52C 109.5 . . ? C523 C522 H52D 109.5 . . ? C521 C522 H52D 109.5 . . ? H52C C522 H52D 108.0 . . ? C524 C523 C522 113.0(8) . . ? C524 C523 H52E 109.0 . . ? C522 C523 H52E 109.0 . . ? C524 C523 H52F 109.0 . . ? C522 C523 H52F 109.0 . . ? H52E C523 H52F 107.8 . . ? C523 C524 H52G 109.5 . . ? C523 C524 H52H 109.5 . . ? H52G C524 H52H 109.5 . . ? C523 C524 H52I 109.5 . . ? H52G C524 H52I 109.5 . . ? H52H C524 H52I 109.5 . . ? C532 C531 N5 117.6(6) . . ? C532 C531 H53A 107.9 . . ? N5 C531 H53A 107.9 . . ? C532 C531 H53B 107.9 . . ? N5 C531 H53B 107.9 . . ? H53A C531 H53B 107.2 . . ? C533 C532 C531 113.8(9) . . ? C533 C532 H53C 108.8 . . ? C531 C532 H53C 108.8 . . ? C533 C532 H53D 108.8 . . ? C531 C532 H53D 108.8 . . ? H53C C532 H53D 107.7 . . ? C534 C533 C532 116.4(16) . . ? C534 C533 H53E 108.2 . . ? C532 C533 H53E 108.2 . . ? C534 C533 H53F 108.2 . . ? C532 C533 H53F 108.2 . . ? H53E C533 H53F 107.4 . . ? C533 C534 H53G 109.5 . . ? C533 C534 H53H 109.5 . . ? H53G C534 H53H 109.5 . . ? C533 C534 H53I 109.5 . . ? H53G C534 H53I 109.5 . . ? H53H C534 H53I 109.5 . . ? C601 N6 C631 112.3(6) . . ? C601 N6 C621 110.0(6) . . ? C631 N6 C621 106.5(6) . . ? C601 N6 C611 108.5(5) . . ? C631 N6 C611 109.4(6) . . ? C621 N6 C611 110.1(6) . . ? C602 C601 N6 114.3(6) . . ? C602 C601 H60A 108.7 . . ? N6 C601 H60A 108.7 . . ? C602 C601 H60B 108.7 . . ? N6 C601 H60B 108.7 . . ? H60A C601 H60B 107.6 . . ? C601 C602 C603 111.6(6) . . ? C601 C602 H60C 109.3 . . ? C603 C602 H60C 109.3 . . ? C601 C602 H60D 109.3 . . ? C603 C602 H60D 109.3 . . ? H60C C602 H60D 108.0 . . ? C604 C603 C602 112.6(7) . . ? C604 C603 H60E 109.1 . . ? C602 C603 H60E 109.1 . . ? C604 C603 H60F 109.1 . . ? C602 C603 H60F 109.1 . . ? H60E C603 H60F 107.8 . . ? C603 C604 H60G 109.5 . . ? C603 C604 H60H 109.5 . . ? H60G C604 H60H 109.5 . . ? C603 C604 H60I 109.5 . . ? H60G C604 H60I 109.5 . . ? H60H C604 H60I 109.5 . . ? C612 C611 N6 115.9(5) . . ? C612 C611 H61A 108.3 . . ? N6 C611 H61A 108.3 . . ? C612 C611 H61B 108.3 . . ? N6 C611 H61B 108.3 . . ? H61A C611 H61B 107.4 . . ? C611 C612 C613 110.9(6) . . ? C611 C612 H61C 109.4 . . ? C613 C612 H61C 109.4 . . ? C611 C612 H61D 109.4 . . ? C613 C612 H61D 109.4 . . ? H61C C612 H61D 108.0 . . ? C614 C613 C612 113.1(8) . . ? C614 C613 H61E 109.0 . . ? C612 C613 H61E 109.0 . . ? C614 C613 H61F 109.0 . . ? C612 C613 H61F 109.0 . . ? H61E C613 H61F 107.8 . . ? C613 C614 H61G 109.5 . . ? C613 C614 H61H 109.5 . . ? H61G C614 H61H 109.5 . . ? C613 C614 H61I 109.5 . . ? H61G C614 H61I 109.5 . . ? H61H C614 H61I 109.5 . . ? C622 C621 N6 115.7(6) . . ? C622 C621 H62A 108.4 . . ? N6 C621 H62A 108.4 . . ? C622 C621 H62B 108.4 . . ? N6 C621 H62B 108.4 . . ? H62A C621 H62B 107.4 . . ? C623 C622 C621 109.9(9) . . ? C623 C622 H62C 109.7 . . ? C621 C622 H62C 109.7 . . ? C623 C622 H62D 109.7 . . ? C621 C622 H62D 109.7 . . ? H62C C622 H62D 108.2 . . ? C624 C623 C622 113.9(12) . . ? C624 C623 H62E 108.8 . . ? C622 C623 H62E 108.8 . . ? C624 C623 H62F 108.8 . . ? C622 C623 H62F 108.8 . . ? H62E C623 H62F 107.7 . . ? C623 C624 H62G 109.5 . . ? C623 C624 H62H 109.5 . . ? H62G C624 H62H 109.5 . . ? C623 C624 H62I 109.5 . . ? H62G C624 H62I 109.5 . . ? H62H C624 H62I 109.5 . . ? N6 C631 C632 114.4(9) . . ? N6 C631 H63A 108.7 . . ? C632 C631 H63A 108.7 . . ? N6 C631 H63B 108.7 . . ? C632 C631 H63B 108.7 . . ? H63A C631 H63B 107.6 . . ? C633 C632 C631 130(2) . . ? C633 C632 H63C 104.8 . . ? C631 C632 H63C 104.8 . . ? C633 C632 H63D 104.8 . . ? C631 C632 H63D 104.8 . . ? H63C C632 H63D 105.8 . . ? C632 C633 C634 128(3) . . ? C632 C633 H63E 105.2 . . ? C634 C633 H63E 105.2 . . ? C632 C633 H63F 105.2 . . ? C634 C633 H63F 105.2 . . ? H63E C633 H63F 106.0 . . ? C633 C634 H63G 109.5 . . ? C633 C634 H63H 109.5 . . ? H63G C634 H63H 109.5 . . ? C633 C634 H63I 109.5 . . ? H63G C634 H63I 109.5 . . ? H63H C634 H63I 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.963 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.122 # Attachment '- tba1-1a-100.cif' data_dl042k100 _database_code_depnum_ccdc_archive 'CCDC 807475' #TrackingRef '- tba1-1a-100.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(Mo18 O60 S2 4-), (Mo6 O19 2-), 6(C16 H36 N +)' _chemical_formula_sum 'C96 H216 Mo24 N6 O79 S2' _chemical_formula_weight 5085.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.0259(2) _cell_length_b 29.9732(2) _cell_length_c 23.9492(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.6280(10) _cell_angle_gamma 90.00 _cell_volume 15810.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 171650 _cell_measurement_theta_min 1.50 _cell_measurement_theta_max 39.654 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.137 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10024 _exptl_absorpt_coefficient_mu 1.948 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.5171 _exptl_absorpt_correction_T_max 0.6416 _exptl_absorpt_process_details ; P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. (1965), 18, 1035-1038 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 166381 _diffrn_reflns_av_R_equivalents 0.0298 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 28.00 _reflns_number_total 38126 _reflns_number_gt 31567 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.3095P] 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 38126 _refine_ls_number_parameters 1881 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0206 _refine_ls_wR_factor_ref 0.0487 _refine_ls_wR_factor_gt 0.0475 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.004 _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 0.315835(9) 0.219237(7) 0.057679(8) 0.00978(5) Uani 0.9745(5) 1 d P A 1 Mo2 Mo 0.221034(9) 0.124755(7) 0.104002(8) 0.00962(5) Uani 0.9745(5) 1 d P A 1 Mo3 Mo 0.148778(9) 0.226641(7) 0.047934(8) 0.00923(5) Uani 0.9745(5) 1 d P A 1 Mo4 Mo 0.386754(9) 0.240188(7) 0.184436(8) 0.01001(4) Uani 1 1 d . A 1 Mo5 Mo 0.310564(9) 0.132917(7) 0.221683(8) 0.01043(4) Uani 1 1 d . A 1 Mo6 Mo 0.155342(9) 0.129620(6) 0.235326(8) 0.00932(4) Uani 1 1 d . A 1 Mo7 Mo 0.064386(9) 0.218899(6) 0.167723(8) 0.00878(4) Uani 1 1 d . A 1 Mo8 Mo 0.131076(13) 0.318308(8) 0.133167(9) 0.00835(5) Uani 0.9745(5) 1 d P A 1 Mo9 Mo 0.300129(9) 0.322027(6) 0.121968(8) 0.00962(4) Uani 1 1 d . A 1 Mo10 Mo 0.382505(9) 0.277529(7) 0.328764(8) 0.00980(4) Uani 1 1 d . A 1 Mo11 Mo 0.297153(9) 0.174903(7) 0.364392(8) 0.00995(4) Uani 1 1 d . A 1 Mo12 Mo 0.141736(9) 0.181245(6) 0.373048(8) 0.00943(4) Uani 1 1 d . A 1 Mo13 Mo 0.058745(9) 0.274382(6) 0.302195(8) 0.00893(4) Uani 1 1 d . A 1 Mo14 Mo 0.142375(9) 0.367870(6) 0.270248(8) 0.00962(4) Uani 1 1 d . A 1 Mo15 Mo 0.311268(9) 0.365288(6) 0.263556(8) 0.00913(4) Uani 1 1 d . A 1 Mo16 Mo 0.296612(9) 0.350623(7) 0.406442(8) 0.01087(4) Uani 1 1 d . A 1 Mo17 Mo 0.230706(9) 0.246148(7) 0.460321(8) 0.01150(4) Uani 1 1 d . A 1 Mo18 Mo 0.129176(9) 0.335453(7) 0.406998(8) 0.01079(4) Uani 1 1 d . A 1 Mo1' Mo 0.2244(7) 0.2620(5) 0.0301(6) 0.050(4) Uiso 0.0255(5) 1 d P A 2 Mo3' Mo 0.3213(8) 0.1689(5) 0.0768(6) 0.055(4) Uiso 0.0255(5) 1 d P A 2 Mo2' Mo 0.1598(13) 0.1568(9) 0.0797(11) 0.051(8) Uiso 0.0255(5) 1 d P A 2 Mo8' Mo 0.1508(6) 0.3276(5) 0.1302(5) 0.025(3) Uiso 0.0255(5) 1 d P A 2 S1 S 0.22490(3) 0.229856(18) 0.18502(2) 0.00860(11) Uani 1 1 d . A 1 S2 S 0.22330(3) 0.270885(18) 0.30945(2) 0.00871(11) Uani 1 1 d . A 1 O1 O 0.34657(8) 0.21256(5) -0.00571(7) 0.0161(4) Uani 1 1 d . A 1 O2 O 0.22314(8) 0.08220(6) 0.05833(7) 0.0171(4) Uani 1 1 d . A 1 O3 O 0.12049(8) 0.21643(6) -0.01636(6) 0.0153(4) Uani 1 1 d . A 1 O4 O 0.28643(9) 0.16421(6) 0.07477(7) 0.0140(4) Uani 1 1 d . A 1 O5 O 0.16918(14) 0.16458(10) 0.07133(12) 0.0137(5) Uani 1 1 d . A 1 O6 O 0.22968(7) 0.23354(6) 0.03701(6) 0.0130(3) Uani 1 1 d . A 1 O7 O 0.31865(7) 0.28684(5) 0.06173(6) 0.0134(3) Uani 1 1 d . A 1 O8 O 0.38175(7) 0.21910(5) 0.10463(6) 0.0132(3) Uani 1 1 d . A 1 O9 O 0.29045(7) 0.10678(5) 0.15524(6) 0.0131(3) Uani 1 1 d . A 1 O10 O 0.17060(7) 0.10451(5) 0.15776(6) 0.0122(3) Uani 1 1 d . A 1 O11 O 0.07415(7) 0.21219(5) 0.09264(6) 0.0122(3) Uani 1 1 d . A 1 O12 O 0.13043(7) 0.28550(5) 0.06003(6) 0.0124(3) Uani 1 1 d . A 1 O13 O 0.37780(7) 0.29593(5) 0.15609(6) 0.0118(3) Uani 1 1 d . A 1 O14 O 0.46213(7) 0.23591(5) 0.19400(7) 0.0153(4) Uani 1 1 d . A 1 O15 O 0.36051(7) 0.17657(5) 0.19661(6) 0.0128(3) Uani 1 1 d . A 1 O16 O 0.35871(7) 0.09580(5) 0.25077(7) 0.0161(4) Uani 1 1 d . A 1 O17 O 0.23279(7) 0.10917(5) 0.25124(6) 0.0122(3) Uani 1 1 d . A 1 O18 O 0.11217(7) 0.08838(5) 0.26004(7) 0.0150(4) Uani 1 1 d . A 1 O19 O 0.09665(7) 0.16607(5) 0.19137(6) 0.0104(3) Uani 1 1 d . A 1 O20 O -0.01088(7) 0.21218(5) 0.17465(6) 0.0138(3) Uani 1 1 d . A 1 O21 O 0.06479(7) 0.28533(5) 0.15130(6) 0.0110(3) Uani 1 1 d . A 1 O22 O 0.10004(8) 0.36710(5) 0.11371(7) 0.0150(3) Uani 1 1 d . A 1 O23 O 0.21896(7) 0.32640(5) 0.11145(6) 0.0115(3) Uani 1 1 d . A 1 O24 O 0.32609(8) 0.37241(5) 0.10282(7) 0.0148(3) Uani 1 1 d . A 1 O25 O 0.28682(7) 0.33196(5) 0.20350(6) 0.0121(3) Uani 1 1 d . A 1 O26 O 0.35858(7) 0.25165(5) 0.25452(6) 0.0120(3) Uani 1 1 d . A 1 O27 O 0.29712(7) 0.17343(5) 0.28912(6) 0.0125(3) Uani 1 1 d . A 1 O28 O 0.15388(7) 0.17139(5) 0.28993(6) 0.0123(3) Uani 1 1 d . A 1 O29 O 0.08766(7) 0.24303(5) 0.24283(6) 0.0116(3) Uani 1 1 d . A 1 O30 O 0.15787(7) 0.32864(5) 0.20481(6) 0.0105(3) Uani 1 1 d . A 1 O31 O 0.37917(7) 0.33304(5) 0.28120(6) 0.0109(3) Uani 1 1 d . A 1 O32 O 0.45796(7) 0.26825(5) 0.32811(7) 0.0149(4) Uani 1 1 d . A 1 O33 O 0.35312(7) 0.22676(5) 0.36069(6) 0.0128(3) Uani 1 1 d . A 1 O34 O 0.34418(7) 0.13308(5) 0.38276(7) 0.0152(4) Uani 1 1 d . A 1 O35 O 0.22161(7) 0.14935(5) 0.37331(6) 0.0119(3) Uani 1 1 d . A 1 O36 O 0.09590(7) 0.13810(5) 0.38818(6) 0.0136(3) Uani 1 1 d . A 1 O37 O 0.08892(7) 0.22492(5) 0.35153(6) 0.0112(3) Uani 1 1 d . A 1 O38 O -0.01640(7) 0.26500(5) 0.29953(6) 0.0135(3) Uani 1 1 d . A 1 O39 O 0.06618(7) 0.32934(5) 0.27102(6) 0.0103(3) Uani 1 1 d . A 1 O40 O 0.11206(7) 0.41209(5) 0.23753(7) 0.0140(3) Uani 1 1 d . A 1 O41 O 0.22293(7) 0.38062(5) 0.27259(6) 0.0113(3) Uani 1 1 d . A 1 O42 O 0.34016(8) 0.41129(5) 0.23445(7) 0.0151(4) Uani 1 1 d . A 1 O43 O 0.37345(7) 0.31574(5) 0.38739(6) 0.0130(3) Uani 1 1 d . A 1 O44 O 0.28301(7) 0.20151(5) 0.44166(6) 0.0132(3) Uani 1 1 d . A 1 O45 O 0.16291(7) 0.20232(5) 0.44171(6) 0.0124(3) Uani 1 1 d . A 1 O46 O 0.06404(7) 0.30676(5) 0.37626(6) 0.0123(3) Uani 1 1 d . A 1 O47 O 0.12421(7) 0.37883(5) 0.34381(6) 0.0120(3) Uani 1 1 d . A 1 O48 O 0.31238(7) 0.38424(5) 0.34440(6) 0.0127(3) Uani 1 1 d . A 1 O49 O 0.28017(7) 0.29330(5) 0.44651(6) 0.0140(3) Uani 1 1 d . A 1 O50 O 0.16274(7) 0.28786(5) 0.44327(6) 0.0109(3) Uani 1 1 d . A 1 O51 O 0.21526(7) 0.35994(5) 0.40927(6) 0.0130(3) Uani 1 1 d . A 1 O52 O 0.32468(8) 0.38192(6) 0.45909(7) 0.0168(4) Uani 1 1 d . A 1 O53 O 0.22918(8) 0.24331(6) 0.53046(6) 0.0171(4) Uani 1 1 d . A 1 O54 O 0.09718(8) 0.36601(6) 0.45776(7) 0.0157(4) Uani 1 1 d . A 1 O55 O 0.27973(7) 0.24432(5) 0.14982(6) 0.0113(3) Uani 1 1 d . A 1 O56 O 0.22784(7) 0.17843(5) 0.18296(6) 0.0111(3) Uani 1 1 d . A 1 O57 O 0.16981(7) 0.24062(5) 0.14714(6) 0.0101(3) Uani 1 1 d . A 1 O58 O 0.27666(7) 0.30198(5) 0.32521(6) 0.0103(3) Uani 1 1 d . A 1 O59 O 0.22256(7) 0.23663(5) 0.35774(6) 0.0102(3) Uani 1 1 d . A 1 O60 O 0.16696(7) 0.29983(5) 0.32112(6) 0.0102(3) Uani 1 1 d . A 1 Mo19 Mo 0.694967(9) 1.000590(7) 0.360389(8) 0.01148(4) Uani 1 1 d . B 1 Mo20 Mo 0.781271(10) 0.933834(7) 0.287449(9) 0.01442(4) Uani 1 1 d . B 1 Mo21 Mo 0.686037(10) 1.001262(7) 0.223653(8) 0.01382(4) Uani 1 1 d . B 1 Mo22 Mo 0.746892(9) 1.086102(7) 0.290922(8) 0.01154(4) Uani 1 1 d . B 1 Mo23 Mo 0.832868(10) 1.019916(7) 0.217565(8) 0.01431(4) Uani 1 1 d . B 1 Mo24 Mo 0.841537(10) 1.018401(7) 0.354749(8) 0.01408(4) Uani 1 1 d . B 1 O101 O 0.76342(7) 1.00989(5) 0.28940(6) 0.0093(3) Uani 1 1 d . B 1 O102 O 0.88467(8) 1.02784(6) 0.16762(7) 0.0226(4) Uani 1 1 d . B 1 O103 O 0.64575(7) 0.99293(5) 0.29081(6) 0.0129(3) Uani 1 1 d . B 1 O104 O 0.64281(8) 0.99053(6) 0.40966(7) 0.0175(4) Uani 1 1 d . B 1 O105 O 0.72178(7) 0.93902(5) 0.34243(6) 0.0134(3) Uani 1 1 d . B 1 O106 O 0.80567(8) 1.08066(5) 0.23573(7) 0.0155(4) Uani 1 1 d . B 1 O107 O 0.75945(8) 1.01270(6) 0.17820(6) 0.0175(4) Uani 1 1 d . B 1 O108 O 0.80747(7) 1.07799(5) 0.34756(7) 0.0144(3) Uani 1 1 d . B 1 O109 O 0.84061(8) 0.95565(5) 0.34147(7) 0.0160(4) Uani 1 1 d . B 1 O110 O 0.88126(7) 1.02713(6) 0.28745(7) 0.0165(4) Uani 1 1 d . B 1 O111 O 0.63093(8) 0.99538(6) 0.17457(7) 0.0204(4) Uani 1 1 d . B 1 O112 O 0.68987(7) 1.06183(5) 0.34708(6) 0.0132(3) Uani 1 1 d . B 1 O113 O 0.68694(7) 1.06453(5) 0.23733(6) 0.0142(3) Uani 1 1 d . B 1 O114 O 0.89520(8) 1.02616(6) 0.40461(7) 0.0216(4) Uani 1 1 d . B 1 O115 O 0.79543(8) 0.87873(6) 0.28426(7) 0.0203(4) Uani 1 1 d . B 1 O116 O 0.71938(8) 0.94188(5) 0.23098(6) 0.0157(4) Uani 1 1 d . B 1 O117 O 0.83781(8) 0.95815(6) 0.23183(7) 0.0176(4) Uani 1 1 d . B 1 O118 O 0.76800(8) 1.00696(5) 0.40023(6) 0.0149(4) Uani 1 1 d . B 1 O119 O 0.73287(8) 1.14114(6) 0.29421(7) 0.0170(4) Uani 1 1 d . B 1 N1 N 0.31536(9) 0.98565(7) 0.99310(8) 0.0143(4) Uani 1 1 d . C 1 C101 C 0.32111(11) 0.99439(8) 1.05611(9) 0.0156(5) Uani 1 1 d . C 1 H10A H 0.3115 1.0255 1.0631 0.019 Uiso 1 1 calc R C 1 H10B H 0.2911 0.9764 1.0751 0.019 Uiso 1 1 calc R C 1 C102 C 0.38302(11) 0.98438(9) 1.08156(9) 0.0166(5) Uani 1 1 d . C 1 H10C H 0.4134 1.0034 1.0647 0.020 Uiso 1 1 calc R C 1 H10D H 0.3939 0.9536 1.0742 0.020 Uiso 1 1 calc R C 1 C103 C 0.38183(12) 0.99247(9) 1.14464(10) 0.0185(5) Uani 1 1 d . C 1 H10E H 0.3706 1.0232 1.1517 0.022 Uiso 1 1 calc R C 1 H10F H 0.3512 0.9735 1.1612 0.022 Uiso 1 1 calc R C 1 C104 C 0.44279(13) 0.98296(9) 1.17216(11) 0.0254(6) Uani 1 1 d . C 1 H10G H 0.4402 0.9884 1.2116 0.038 Uiso 1 1 calc R C 1 H10H H 0.4731 1.0021 1.1564 0.038 Uiso 1 1 calc R C 1 H10I H 0.4537 0.9524 1.1659 0.038 Uiso 1 1 calc R C 1 C111 C 0.31717(12) 0.93569(8) 0.98383(9) 0.0164(5) Uani 1 1 d . C 1 H11A H 0.2881 0.9220 1.0087 0.020 Uiso 1 1 calc R C 1 H11B H 0.3571 0.9251 0.9949 0.020 Uiso 1 1 calc R C 1 C112 C 0.30397(13) 0.91916(8) 0.92506(10) 0.0202(6) Uani 1 1 d . C 1 H11C H 0.3359 0.9287 0.9002 0.024 Uiso 1 1 calc R C 1 H11D H 0.2658 0.9315 0.9116 0.024 Uiso 1 1 calc R C 1 C113 C 0.30037(14) 0.86840(8) 0.92601(10) 0.0231(6) Uani 1 1 d . C 1 H11E H 0.2687 0.8593 0.9515 0.028 Uiso 1 1 calc R C 1 H11F H 0.3385 0.8565 0.9401 0.028 Uiso 1 1 calc R C 1 C114 C 0.28715(15) 0.84859(10) 0.86856(11) 0.0312(7) Uani 1 1 d . C 1 H11G H 0.2849 0.8167 0.8714 0.047 Uiso 1 1 calc R C 1 H11H H 0.3191 0.8566 0.8435 0.047 Uiso 1 1 calc R C 1 H11I H 0.2492 0.8600 0.8546 0.047 Uiso 1 1 calc R C 1 C121 C 0.25612(11) 1.00536(8) 0.97145(10) 0.0156(5) Uani 1 1 d . C 1 H12A H 0.2549 1.0367 0.9816 0.019 Uiso 1 1 calc R C 1 H12B H 0.2558 1.0037 0.9310 0.019 Uiso 1 1 calc R C 1 C122 C 0.19942(11) 0.98304(9) 0.99278(11) 0.0207(6) Uani 1 1 d . C 1 H12C H 0.1995 0.9837 1.0333 0.025 Uiso 1 1 calc R C 1 H12D H 0.1987 0.9521 0.9810 0.025 Uiso 1 1 calc R C 1 C123 C 0.14312(12) 1.00694(9) 0.97032(11) 0.0224(6) Uani 1 1 d . C 1 H12E H 0.1413 1.0366 0.9863 0.027 Uiso 1 1 calc R C 1 H12F H 0.1462 1.0100 0.9301 0.027 Uiso 1 1 calc R C 1 C124 C 0.08543(13) 0.98194(11) 0.98398(13) 0.0338(7) Uani 1 1 d . C 1 H12G H 0.0511 0.9979 0.9691 0.051 Uiso 1 1 calc R C 1 H12H H 0.0818 0.9794 1.0238 0.051 Uiso 1 1 calc R C 1 H12I H 0.0868 0.9527 0.9677 0.051 Uiso 1 1 calc R C 1 C131 C 0.36717(11) 1.00772(8) 0.96240(10) 0.0166(5) Uani 1 1 d . C 1 H13A H 0.4048 0.9937 0.9743 0.020 Uiso 1 1 calc R C 1 H13B H 0.3620 1.0018 0.9228 0.020 Uiso 1 1 calc R C 1 C132 C 0.37355(12) 1.05760(9) 0.97044(11) 0.0214(6) Uani 1 1 d . C 1 H13C H 0.3761 1.0643 1.0100 0.026 Uiso 1 1 calc R C 1 H13D H 0.3380 1.0725 0.9551 0.026 Uiso 1 1 calc R C 1 C133 C 0.43050(12) 1.07491(9) 0.94145(10) 0.0219(6) Uani 1 1 d . C 1 H13E H 0.4660 1.0602 0.9572 0.026 Uiso 1 1 calc R C 1 H13F H 0.4282 1.0675 0.9021 0.026 Uiso 1 1 calc R C 1 C134 C 0.43747(13) 1.12514(9) 0.94795(12) 0.0276(6) Uani 1 1 d . C 1 H13G H 0.4737 1.1347 0.9295 0.041 Uiso 1 1 calc R C 1 H13H H 0.4403 1.1325 0.9869 0.041 Uiso 1 1 calc R C 1 H13I H 0.4029 1.1398 0.9316 0.041 Uiso 1 1 calc R C 1 N2 N 0.21667(9) 0.02168(7) 0.41255(8) 0.0151(4) Uani 1 1 d . D 1 C201 C 0.23662(12) 0.06138(8) 0.44841(10) 0.0171(5) Uani 1 1 d . D 1 H20A H 0.2758 0.0544 0.4650 0.021 Uiso 1 1 calc R D 1 H20B H 0.2423 0.0868 0.4240 0.021 Uiso 1 1 calc R D 1 C202 C 0.19401(12) 0.07517(8) 0.49496(10) 0.0183(5) Uani 1 1 d . D 1 H20C H 0.1847 0.0496 0.5181 0.022 Uiso 1 1 calc R D 1 H20D H 0.1563 0.0864 0.4791 0.022 Uiso 1 1 calc R D 1 C203 C 0.22452(12) 0.11160(8) 0.53055(10) 0.0195(5) Uani 1 1 d . D 1 H20E H 0.2561 0.0983 0.5536 0.023 Uiso 1 1 calc R D 1 H20F H 0.2435 0.1332 0.5062 0.023 Uiso 1 1 calc R D 1 C204 C 0.17925(13) 0.13526(9) 0.56769(11) 0.0239(6) Uani 1 1 d . D 1 H20G H 0.1998 0.1579 0.5890 0.036 Uiso 1 1 calc R D 1 H20H H 0.1612 0.1141 0.5926 0.036 Uiso 1 1 calc R D 1 H20I H 0.1481 0.1487 0.5449 0.036 Uiso 1 1 calc R D 1 C211 C 0.25693(12) 0.02342(8) 0.36094(10) 0.0175(5) Uani 1 1 d . D 1 H21A H 0.2399 0.0455 0.3356 0.021 Uiso 1 1 calc R D 1 H21B H 0.2966 0.0342 0.3727 0.021 Uiso 1 1 calc R D 1 C212 C 0.26636(11) -0.01934(8) 0.32790(10) 0.0169(5) Uani 1 1 d . D 1 H21C H 0.2282 -0.0353 0.3238 0.020 Uiso 1 1 calc R D 1 H21D H 0.2951 -0.0386 0.3473 0.020 Uiso 1 1 calc R D 1 C213 C 0.29088(12) -0.00664(8) 0.27018(10) 0.0179(5) Uani 1 1 d . D 1 H21E H 0.3172 0.0191 0.2742 0.021 Uiso 1 1 calc R D 1 H21F H 0.3152 -0.0311 0.2562 0.021 Uiso 1 1 calc R D 1 C214 C 0.24140(12) 0.00399(8) 0.22789(10) 0.0192(5) Uani 1 1 d . D 1 H21G H 0.2594 0.0117 0.1929 0.029 Uiso 1 1 calc R D 1 H21H H 0.2176 0.0286 0.2410 0.029 Uiso 1 1 calc R D 1 H21I H 0.2157 -0.0216 0.2229 0.029 Uiso 1 1 calc R D 1 C221 C 0.22323(12) -0.02134(8) 0.44474(10) 0.0178(5) Uani 1 1 d . D 1 H22A H 0.2109 -0.0457 0.4205 0.021 Uiso 1 1 calc R D 1 H22B H 0.1952 -0.0206 0.4757 0.021 Uiso 1 1 calc R D 1 C222 C 0.28606(12) -0.03156(8) 0.46770(10) 0.0189(5) Uani 1 1 d . D 1 H22C H 0.2959 -0.0110 0.4977 0.023 Uiso 1 1 calc R D 1 H22D H 0.3158 -0.0278 0.4385 0.023 Uiso 1 1 calc R D 1 C223 C 0.28846(13) -0.07926(9) 0.48954(12) 0.0268(6) Uani 1 1 d . D 1 H22E H 0.2593 -0.0826 0.5193 0.032 Uiso 1 1 calc R D 1 H22F H 0.2769 -0.0995 0.4597 0.032 Uiso 1 1 calc R D 1 C224 C 0.35089(13) -0.09202(9) 0.51139(11) 0.0250(6) Uani 1 1 d . D 1 H22G H 0.3502 -0.1223 0.5245 0.038 Uiso 1 1 calc R D 1 H22H H 0.3622 -0.0725 0.5416 0.038 Uiso 1 1 calc R D 1 H22I H 0.3799 -0.0893 0.4819 0.038 Uiso 1 1 calc R D 1 C231 C 0.15082(11) 0.02934(9) 0.39583(10) 0.0178(5) Uani 1 1 d . D 1 H23A H 0.1266 0.0274 0.4294 0.021 Uiso 1 1 calc R D 1 H23B H 0.1473 0.0597 0.3820 0.021 Uiso 1 1 calc R D 1 C232 C 0.12268(11) -0.00108(8) 0.35290(10) 0.0177(5) Uani 1 1 d . D 1 H23C H 0.1268 -0.0319 0.3649 0.021 Uiso 1 1 calc R D 1 H23D H 0.1434 0.0023 0.3176 0.021 Uiso 1 1 calc R D 1 C233 C 0.05527(11) 0.01047(9) 0.34526(10) 0.0186(5) Uani 1 1 d . D 1 H23E H 0.0350 0.0081 0.3809 0.022 Uiso 1 1 calc R D 1 H23F H 0.0514 0.0410 0.3323 0.022 Uiso 1 1 calc R D 1 C234 C 0.02501(13) -0.02065(11) 0.30349(12) 0.0317(7) Uani 1 1 d . D 1 H23G H -0.0170 -0.0126 0.2991 0.048 Uiso 1 1 calc R D 1 H23H H 0.0279 -0.0508 0.3168 0.048 Uiso 1 1 calc R D 1 H23I H 0.0449 -0.0182 0.2682 0.048 Uiso 1 1 calc R D 1 N3 N 0.92632(9) 0.16465(7) 0.43892(8) 0.0121(4) Uani 1 1 d . E 1 C301 C 0.93901(11) 0.20499(8) 0.47590(10) 0.0153(5) Uani 1 1 d . E 1 H30A H 0.9201 0.2308 0.4585 0.018 Uiso 1 1 calc R E 1 H30B H 0.9190 0.2002 0.5113 0.018 Uiso 1 1 calc R E 1 C302 C 1.00499(11) 0.21645(9) 0.48818(10) 0.0174(5) Uani 1 1 d . E 1 H30C H 1.0244 0.2272 0.4546 0.021 Uiso 1 1 calc R E 1 H30D H 1.0266 0.1901 0.5011 0.021 Uiso 1 1 calc R E 1 C303 C 1.00649(13) 0.25253(10) 0.53318(12) 0.0290(7) Uani 1 1 d . E 1 H30E H 0.9872 0.2792 0.5184 0.035 Uiso 1 1 calc R E 1 H30F H 0.9828 0.2424 0.5647 0.035 Uiso 1 1 calc R E 1 C304 C 1.06953(13) 0.26452(10) 0.55373(11) 0.0269(6) Uani 1 1 d . E 1 H30G H 1.0669 0.2875 0.5815 0.040 Uiso 1 1 calc R E 1 H30H H 1.0932 0.2750 0.5230 0.040 Uiso 1 1 calc R E 1 H30I H 1.0885 0.2386 0.5698 0.040 Uiso 1 1 calc R E 1 C311 C 0.94848(11) 0.17502(8) 0.38024(9) 0.0136(5) Uani 1 1 d . E 1 H31A H 0.9915 0.1817 0.3824 0.016 Uiso 1 1 calc R E 1 H31B H 0.9279 0.2016 0.3670 0.016 Uiso 1 1 calc R E 1 C312 C 0.93876(12) 0.13797(8) 0.33731(9) 0.0162(5) Uani 1 1 d . E 1 H31C H 0.9555 0.1102 0.3514 0.019 Uiso 1 1 calc R E 1 H31D H 0.8957 0.1337 0.3304 0.019 Uiso 1 1 calc R E 1 C313 C 0.97009(12) 0.15083(9) 0.28311(9) 0.0176(5) Uani 1 1 d . E 1 H31E H 0.9538 0.1790 0.2699 0.021 Uiso 1 1 calc R E 1 H31F H 1.0131 0.1549 0.2904 0.021 Uiso 1 1 calc R E 1 C314 C 0.96158(13) 0.11562(9) 0.23774(10) 0.0220(6) Uani 1 1 d . E 1 H31G H 0.9818 0.1251 0.2044 0.033 Uiso 1 1 calc R E 1 H31H H 0.9191 0.1118 0.2299 0.033 Uiso 1 1 calc R E 1 H31I H 0.9786 0.0878 0.2503 0.033 Uiso 1 1 calc R E 1 C321 C 0.85824(11) 0.15509(8) 0.43945(9) 0.0146(5) Uani 1 1 d . E 1 H32A H 0.8512 0.1273 0.4196 0.018 Uiso 1 1 calc R E 1 H32B H 0.8464 0.1504 0.4779 0.018 Uiso 1 1 calc R E 1 C322 C 0.81701(11) 0.19005(8) 0.41456(10) 0.0157(5) Uani 1 1 d . E 1 H32C H 0.8210 0.1903 0.3743 0.019 Uiso 1 1 calc R E 1 H32D H 0.8284 0.2193 0.4286 0.019 Uiso 1 1 calc R E 1 C323 C 0.75136(11) 0.17978(9) 0.43003(10) 0.0183(5) Uani 1 1 d . E 1 H32E H 0.7407 0.1504 0.4162 0.022 Uiso 1 1 calc R E 1 H32F H 0.7480 0.1793 0.4704 0.022 Uiso 1 1 calc R E 1 C324 C 0.70693(12) 0.21348(10) 0.40650(11) 0.0245(6) Uani 1 1 d . E 1 H32G H 0.6665 0.2056 0.4173 0.037 Uiso 1 1 calc R E 1 H32H H 0.7094 0.2137 0.3665 0.037 Uiso 1 1 calc R E 1 H32I H 0.7167 0.2426 0.4207 0.037 Uiso 1 1 calc R E 1 C331 C 0.95901(11) 0.12373(8) 0.46070(9) 0.0137(5) Uani 1 1 d . E 1 H33A H 1.0022 0.1274 0.4545 0.016 Uiso 1 1 calc R E 1 H33B H 0.9456 0.0981 0.4392 0.016 Uiso 1 1 calc R E 1 C332 C 0.94926(12) 0.11412(9) 0.52247(10) 0.0213(6) Uani 1 1 d . E 1 H33C H 0.9723 0.1353 0.5447 0.026 Uiso 1 1 calc R E 1 H33D H 0.9066 0.1179 0.5311 0.026 Uiso 1 1 calc R E 1 C333 C 0.96873(13) 0.06729(9) 0.53757(11) 0.0269(6) Uani 1 1 d . E 1 H33E H 0.9621 0.0626 0.5771 0.032 Uiso 1 1 calc R E 1 H33F H 0.9433 0.0463 0.5173 0.032 Uiso 1 1 calc R E 1 C334 C 1.03387(14) 0.05751(11) 0.52507(12) 0.0346(7) Uani 1 1 d . E 1 H33G H 1.0431 0.0274 0.5356 0.052 Uiso 1 1 calc R E 1 H33H H 1.0595 0.0776 0.5458 0.052 Uiso 1 1 calc R E 1 H33I H 1.0407 0.0613 0.4858 0.052 Uiso 1 1 calc R E 1 N4 N 0.53242(9) 0.13090(7) 0.28112(8) 0.0131(4) Uani 1 1 d . F 1 C401 C 0.49468(11) 0.15830(8) 0.32175(10) 0.0154(5) Uani 1 1 d . F 1 H40A H 0.4819 0.1857 0.3034 0.019 Uiso 1 1 calc R F 1 H40B H 0.4584 0.1416 0.3310 0.019 Uiso 1 1 calc R F 1 C402 C 0.52845(12) 0.17008(9) 0.37543(10) 0.0216(6) Uani 1 1 d . F 1 H40C H 0.5578 0.1933 0.3677 0.026 Uiso 1 1 calc R F 1 H40D H 0.5506 0.1441 0.3885 0.026 Uiso 1 1 calc R F 1 C403 C 0.48634(12) 0.18599(8) 0.42134(10) 0.0176(5) Uani 1 1 d . F 1 H40E H 0.4617 0.2106 0.4077 0.021 Uiso 1 1 calc R F 1 H40F H 0.4594 0.1619 0.4321 0.021 Uiso 1 1 calc R F 1 C404 C 0.52348(13) 0.20096(10) 0.47147(11) 0.0272(6) Uani 1 1 d . F 1 H40G H 0.4969 0.2120 0.4998 0.041 Uiso 1 1 calc R F 1 H40H H 0.5508 0.2242 0.4605 0.041 Uiso 1 1 calc R F 1 H40I H 0.5463 0.1762 0.4860 0.041 Uiso 1 1 calc R F 1 C411 C 0.49608(11) 0.12836(8) 0.22694(10) 0.0151(5) Uani 1 1 d . F 1 H41A H 0.4577 0.1138 0.2344 0.018 Uiso 1 1 calc R F 1 H41B H 0.4871 0.1585 0.2146 0.018 Uiso 1 1 calc R F 1 C412 C 0.52674(12) 0.10386(9) 0.17976(10) 0.0204(5) Uani 1 1 d . F 1 H41C H 0.5346 0.0732 0.1907 0.024 Uiso 1 1 calc R F 1 H41D H 0.5653 0.1179 0.1717 0.024 Uiso 1 1 calc R F 1 C413 C 0.48611(13) 0.10467(10) 0.12778(10) 0.0254(6) Uani 1 1 d . F 1 H41E H 0.4483 0.0894 0.1356 0.030 Uiso 1 1 calc R F 1 H41F H 0.4766 0.1353 0.1182 0.030 Uiso 1 1 calc R F 1 C414 C 0.51685(14) 0.08231(11) 0.07870(11) 0.0347(7) Uani 1 1 d . F 1 H41E H 0.4904 0.0834 0.0466 0.052 Uiso 1 1 calc R F 1 H41F H 0.5255 0.0518 0.0879 0.052 Uiso 1 1 calc R F 1 H41G H 0.5540 0.0976 0.0707 0.052 Uiso 1 1 calc R F 1 C421 C 0.59360(11) 0.15294(8) 0.27138(10) 0.0149(5) Uani 1 1 d . F 1 H42A H 0.6142 0.1565 0.3071 0.018 Uiso 1 1 calc R F 1 H42B H 0.6181 0.1332 0.2488 0.018 Uiso 1 1 calc R F 1 C422 C 0.58998(11) 0.19817(8) 0.24281(11) 0.0187(5) Uani 1 1 d . F 1 H42C H 0.5775 0.1941 0.2042 0.022 Uiso 1 1 calc R F 1 H42D H 0.5594 0.2162 0.2609 0.022 Uiso 1 1 calc R F 1 C423 C 0.65012(12) 0.22253(9) 0.24476(11) 0.0207(5) Uani 1 1 d . F 1 H42E H 0.6820 0.2027 0.2323 0.025 Uiso 1 1 calc R F 1 H42F H 0.6593 0.2311 0.2830 0.025 Uiso 1 1 calc R F 1 C424 C 0.64903(14) 0.26394(9) 0.20815(12) 0.0288(7) Uani 1 1 d . F 1 H42G H 0.6879 0.2783 0.2099 0.043 Uiso 1 1 calc R F 1 H42H H 0.6184 0.2841 0.2211 0.043 Uiso 1 1 calc R F 1 H42I H 0.6401 0.2556 0.1703 0.043 Uiso 1 1 calc R F 1 C431 C 0.54413(11) 0.08434(8) 0.30460(10) 0.0149(5) Uani 1 1 d . F 1 H43A H 0.5673 0.0676 0.2776 0.018 Uiso 1 1 calc R F 1 H43B H 0.5690 0.0872 0.3381 0.018 Uiso 1 1 calc R F 1 C432 C 0.48782(11) 0.05779(8) 0.31883(10) 0.0174(5) Uani 1 1 d . F 1 H43C H 0.4620 0.0553 0.2859 0.021 Uiso 1 1 calc R F 1 H43D H 0.4652 0.0734 0.3473 0.021 Uiso 1 1 calc R F 1 C433 C 0.50413(12) 0.01125(8) 0.33981(11) 0.0188(5) Uani 1 1 d . F 1 H43E H 0.5267 -0.0044 0.3113 0.023 Uiso 1 1 calc R F 1 H43F H 0.5301 0.0138 0.3727 0.023 Uiso 1 1 calc R F 1 C434 C 0.44791(12) -0.01566(9) 0.35433(11) 0.0234(6) Uani 1 1 d . F 1 H43G H 0.4599 -0.0444 0.3684 0.035 Uiso 1 1 calc R F 1 H43H H 0.4231 -0.0195 0.3215 0.035 Uiso 1 1 calc R F 1 H43I H 0.4252 -0.0001 0.3823 0.035 Uiso 1 1 calc R F 1 N5 N 0.05607(9) 0.11705(6) 0.85939(8) 0.0129(4) Uani 1 1 d . G 1 C501 C 0.03013(12) 0.13813(8) 0.91191(9) 0.0160(5) Uani 1 1 d . G 1 H50A H 0.0443 0.1687 0.9141 0.019 Uiso 1 1 calc R G 1 H50B H -0.0137 0.1390 0.9080 0.019 Uiso 1 1 calc R G 1 C502 C 0.04594(12) 0.11507(9) 0.96650(10) 0.0195(5) Uani 1 1 d . G 1 H50C H 0.0886 0.1195 0.9753 0.023 Uiso 1 1 calc R G 1 H50D H 0.0387 0.0833 0.9630 0.023 Uiso 1 1 calc R G 1 C503 C 0.00709(12) 0.13415(9) 1.01338(10) 0.0208(6) Uani 1 1 d . G 1 H50E H 0.0144 0.1660 1.0164 0.025 Uiso 1 1 calc R G 1 H50F H -0.0355 0.1299 1.0040 0.025 Uiso 1 1 calc R G 1 C504 C 0.02085(14) 0.11211(10) 1.06958(10) 0.0266(6) Uani 1 1 d . G 1 H50G H -0.0043 0.1251 1.0978 0.040 Uiso 1 1 calc R G 1 H50H H 0.0628 0.1166 1.0793 0.040 Uiso 1 1 calc R G 1 H50I H 0.0126 0.0807 1.0671 0.040 Uiso 1 1 calc R G 1 C511 C 0.03896(11) 0.06824(8) 0.85476(10) 0.0157(5) Uani 1 1 d . G 1 H51A H 0.0575 0.0524 0.8859 0.019 Uiso 1 1 calc R G 1 H51B H 0.0563 0.0564 0.8208 0.019 Uiso 1 1 calc R G 1 C512 C -0.02847(12) 0.05804(8) 0.85415(11) 0.0199(5) Uani 1 1 d . G 1 H51C H -0.0469 0.0698 0.8203 0.024 Uiso 1 1 calc R G 1 H51D H -0.0475 0.0723 0.8858 0.024 Uiso 1 1 calc R G 1 C513 C -0.03873(13) 0.00791(9) 0.85698(12) 0.0264(6) Uani 1 1 d . G 1 H51E H -0.0165 -0.0065 0.8272 0.032 Uiso 1 1 calc R G 1 H51F H -0.0231 -0.0033 0.8923 0.032 Uiso 1 1 calc R G 1 C514 C -0.10523(14) -0.00373(11) 0.85147(14) 0.0399(8) Uani 1 1 d . G 1 H51G H -0.1100 -0.0355 0.8531 0.060 Uiso 1 1 calc R G 1 H51H H -0.1207 0.0071 0.8164 0.060 Uiso 1 1 calc R G 1 H51I H -0.1272 0.0099 0.8814 0.060 Uiso 1 1 calc R G 1 C521 C 0.02941(11) 0.14283(8) 0.81051(9) 0.0149(5) Uani 1 1 d . G 1 H52A H 0.0387 0.1742 0.8159 0.018 Uiso 1 1 calc R G 1 H52B H -0.0144 0.1397 0.8113 0.018 Uiso 1 1 calc R G 1 C522 C 0.05097(11) 0.12923(8) 0.75287(9) 0.0164(5) Uani 1 1 d . G 1 H52C H 0.0451 0.0974 0.7474 0.020 Uiso 1 1 calc R G 1 H52D H 0.0938 0.1358 0.7491 0.020 Uiso 1 1 calc R G 1 C523 C 0.01419(13) 0.15529(9) 0.70955(10) 0.0227(6) Uani 1 1 d . G 1 H52E H -0.0277 0.1454 0.7103 0.027 Uiso 1 1 calc R G 1 H52F H 0.0150 0.1867 0.7191 0.027 Uiso 1 1 calc R G 1 C524 C 0.03880(14) 0.14921(10) 0.65105(10) 0.0301(7) Uani 1 1 d . G 1 H52G H 0.0145 0.1660 0.6250 0.045 Uiso 1 1 calc R G 1 H52H H 0.0374 0.1182 0.6412 0.045 Uiso 1 1 calc R G 1 H52I H 0.0800 0.1595 0.6500 0.045 Uiso 1 1 calc R G 1 C531 C 0.12507(11) 0.11866(8) 0.86024(10) 0.0153(5) Uani 1 1 d . G 1 H53A H 0.1393 0.1041 0.8941 0.018 Uiso 1 1 calc R G 1 H53B H 0.1396 0.1013 0.8289 0.018 Uiso 1 1 calc R G 1 C532 C 0.15402(11) 0.16461(8) 0.85762(10) 0.0186(5) Uani 1 1 d . G 1 H53C H 0.1396 0.1828 0.8883 0.022 Uiso 1 1 calc R G 1 H53D H 0.1424 0.1791 0.8229 0.022 Uiso 1 1 calc R G 1 C533 C 0.22282(13) 0.16062(10) 0.86118(12) 0.0275(6) Uani 1 1 d . G 1 H53E H 0.2363 0.1395 0.8333 0.033 Uiso 1 1 calc R G 1 H53F H 0.2407 0.1893 0.8526 0.033 Uiso 1 1 calc R G 1 C534 C 0.24559(16) 0.14552(12) 0.91831(15) 0.0487(9) Uani 1 1 d . G 1 H53G H 0.2890 0.1431 0.9179 0.073 Uiso 1 1 calc R G 1 H53H H 0.2282 0.1170 0.9271 0.073 Uiso 1 1 calc R G 1 H53I H 0.2339 0.1669 0.9460 0.073 Uiso 1 1 calc R G 1 N6 N 0.61050(9) 0.83474(7) 0.37221(8) 0.0143(4) Uani 1 1 d . H 1 C601 C 0.56601(11) 0.85154(8) 0.32812(9) 0.0139(5) Uani 1 1 d . H 1 H60A H 0.5263 0.8546 0.3449 0.017 Uiso 1 1 calc R H 1 H60B H 0.5627 0.8294 0.2987 0.017 Uiso 1 1 calc R H 1 C602 C 0.58366(12) 0.89607(8) 0.30227(10) 0.0172(5) Uani 1 1 d . H 1 H60C H 0.6261 0.8952 0.2919 0.021 Uiso 1 1 calc R H 1 H60D H 0.5786 0.9196 0.3296 0.021 Uiso 1 1 calc R H 1 C603 C 0.54479(12) 0.90632(8) 0.25070(10) 0.0184(5) Uani 1 1 d . H 1 H60E H 0.5025 0.9011 0.2595 0.022 Uiso 1 1 calc R H 1 H60F H 0.5492 0.9376 0.2414 0.022 Uiso 1 1 calc R H 1 C604 C 0.56108(13) 0.87865(9) 0.20037(10) 0.0247(6) Uani 1 1 d . H 1 H60G H 0.5348 0.8864 0.1696 0.037 Uiso 1 1 calc R H 1 H60H H 0.5563 0.8476 0.2090 0.037 Uiso 1 1 calc R H 1 H60I H 0.6025 0.8844 0.1905 0.037 Uiso 1 1 calc R H 1 C611 C 0.58482(11) 0.79185(8) 0.39674(10) 0.0152(5) Uani 1 1 d . H 1 H61A H 0.5423 0.7967 0.4050 0.018 Uiso 1 1 calc R H 1 H61B H 0.5868 0.7687 0.3686 0.018 Uiso 1 1 calc R H 1 C612 C 0.61644(12) 0.77503(9) 0.44940(10) 0.0194(5) Uani 1 1 d . H 1 H61C H 0.6060 0.7941 0.4806 0.023 Uiso 1 1 calc R H 1 H61D H 0.6601 0.7764 0.4446 0.023 Uiso 1 1 calc R H 1 C613 C 0.59760(13) 0.72695(9) 0.46216(11) 0.0242(6) Uani 1 1 d . H 1 H61E H 0.6059 0.7208 0.5012 0.029 Uiso 1 1 calc R H 1 H61F H 0.5542 0.7240 0.4560 0.029 Uiso 1 1 calc R H 1 C614 C 0.63007(14) 0.69255(10) 0.42675(12) 0.0292(7) Uani 1 1 d . H 1 H61G H 0.6158 0.6633 0.4361 0.044 Uiso 1 1 calc R H 1 H61H H 0.6730 0.6943 0.4338 0.044 Uiso 1 1 calc R H 1 H61I H 0.6219 0.6984 0.3880 0.044 Uiso 1 1 calc R H 1 C621 C 0.61933(12) 0.86976(8) 0.41737(10) 0.0180(5) Uani 1 1 d . H 1 H62A H 0.6388 0.8956 0.4010 0.022 Uiso 1 1 calc R H 1 H62B H 0.6467 0.8579 0.4457 0.022 Uiso 1 1 calc R H 1 C622 C 0.56130(13) 0.88501(9) 0.44563(10) 0.0211(6) Uani 1 1 d . H 1 H62C H 0.5356 0.9005 0.4188 0.025 Uiso 1 1 calc R H 1 H62D H 0.5392 0.8593 0.4591 0.025 Uiso 1 1 calc R H 1 C623 C 0.57649(14) 0.91591(10) 0.49428(11) 0.0288(7) Uani 1 1 d . H 1 H62E H 0.6027 0.9398 0.4815 0.035 Uiso 1 1 calc R H 1 H62F H 0.5982 0.8994 0.5230 0.035 Uiso 1 1 calc R H 1 C624 C 0.51860(16) 0.93579(11) 0.51877(12) 0.0401(8) Uani 1 1 d . H 1 H62G H 0.5290 0.9546 0.5499 0.060 Uiso 1 1 calc R H 1 H62H H 0.4926 0.9121 0.5311 0.060 Uiso 1 1 calc R H 1 H62I H 0.4979 0.9531 0.4907 0.060 Uiso 1 1 calc R H 1 C631 C 0.67326(11) 0.82633(9) 0.34718(10) 0.0186(5) Uani 1 1 d . H 1 H63A H 0.6942 0.8547 0.3451 0.022 Uiso 1 1 calc R H 1 H63B H 0.6960 0.8077 0.3730 0.022 Uiso 1 1 calc R H 1 C632 C 0.67572(12) 0.80466(9) 0.28983(11) 0.0221(6) Uani 1 1 d . H 1 H63C H 0.6485 0.8211 0.2653 0.027 Uiso 1 1 calc R H 1 H63D H 0.7165 0.8087 0.2758 0.027 Uiso 1 1 calc R H 1 C633 C 0.65998(14) 0.75558(10) 0.28438(12) 0.0308(7) Uani 1 1 d . H 1 H63E H 0.6169 0.7516 0.2907 0.037 Uiso 1 1 calc R H 1 H63F H 0.6820 0.7388 0.3128 0.037 Uiso 1 1 calc R H 1 C634 C 0.67579(14) 0.73729(11) 0.22683(12) 0.0346(7) Uani 1 1 d . H 1 H63G H 0.6661 0.7061 0.2252 0.052 Uiso 1 1 calc R H 1 H63H H 0.7184 0.7413 0.2204 0.052 Uiso 1 1 calc R H 1 H63I H 0.6528 0.7530 0.1987 0.052 Uiso 1 1 calc R H 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.00915(10) 0.00959(10) 0.01068(9) 0.00025(7) 0.00287(7) 0.00005(8) Mo2 0.00928(10) 0.00693(10) 0.01268(9) -0.00151(7) 0.00186(7) -0.00016(8) Mo3 0.00921(10) 0.01014(10) 0.00834(9) -0.00005(7) -0.00022(7) -0.00022(8) Mo4 0.00744(10) 0.00890(10) 0.01369(9) 0.00105(7) 0.00011(7) -0.00005(7) Mo5 0.00829(10) 0.00776(10) 0.01527(9) 0.00190(7) 0.00033(7) 0.00090(8) Mo6 0.00792(10) 0.00817(10) 0.01188(9) -0.00005(7) 0.00082(7) -0.00099(7) Mo7 0.00746(10) 0.00886(10) 0.00999(9) -0.00033(7) -0.00040(7) 0.00014(7) Mo8 0.00846(12) 0.00728(11) 0.00931(10) 0.00107(8) 0.00012(8) 0.00078(10) Mo9 0.00920(10) 0.00890(10) 0.01077(9) 0.00199(7) 0.00071(7) -0.00010(7) Mo10 0.00763(10) 0.00910(10) 0.01263(9) 0.00209(7) -0.00114(7) -0.00093(7) Mo11 0.00839(10) 0.00932(10) 0.01211(9) 0.00270(7) -0.00139(7) -0.00038(7) Mo12 0.00857(10) 0.00847(10) 0.01124(9) 0.00165(7) 0.00016(7) -0.00115(7) Mo13 0.00840(10) 0.00834(9) 0.01005(9) -0.00092(7) 0.00041(7) -0.00061(7) Mo14 0.00926(10) 0.00695(9) 0.01261(9) -0.00003(7) -0.00088(7) 0.00038(7) Mo15 0.00873(10) 0.00680(9) 0.01185(9) 0.00071(7) -0.00017(7) -0.00021(7) Mo16 0.01023(10) 0.01072(10) 0.01164(9) -0.00154(7) -0.00106(7) -0.00207(8) Mo17 0.01085(10) 0.01388(10) 0.00974(9) 0.00172(7) -0.00094(7) -0.00143(8) Mo18 0.01017(10) 0.01068(10) 0.01154(9) -0.00238(7) 0.00107(7) -0.00054(8) S1 0.0077(3) 0.0076(3) 0.0105(2) 0.0007(2) 0.0000(2) 0.0001(2) S2 0.0080(3) 0.0075(3) 0.0106(2) 0.0007(2) -0.0011(2) -0.0003(2) O1 0.0185(9) 0.0147(9) 0.0153(8) -0.0015(7) 0.0055(7) -0.0009(7) O2 0.0191(10) 0.0129(9) 0.0195(8) -0.0048(7) 0.0021(7) 0.0005(7) O3 0.0157(9) 0.0173(9) 0.0130(8) -0.0010(7) -0.0001(7) -0.0013(7) O4 0.0105(10) 0.0139(9) 0.0177(8) -0.0009(7) 0.0010(7) -0.0003(7) O5 0.0160(12) 0.0115(12) 0.0136(11) -0.0024(9) 0.0012(9) -0.0016(10) O6 0.0143(9) 0.0123(9) 0.0124(8) -0.0007(6) 0.0011(6) -0.0003(7) O7 0.0131(9) 0.0135(9) 0.0135(8) 0.0012(6) 0.0032(6) 0.0007(7) O8 0.0102(8) 0.0128(9) 0.0167(8) 0.0001(6) 0.0024(6) 0.0003(7) O9 0.0099(8) 0.0115(8) 0.0180(8) -0.0005(6) 0.0017(6) 0.0003(7) O10 0.0110(8) 0.0103(8) 0.0155(8) -0.0014(6) 0.0001(6) -0.0016(7) O11 0.0116(9) 0.0128(9) 0.0122(8) -0.0003(6) -0.0015(6) -0.0004(7) O12 0.0126(9) 0.0143(9) 0.0101(7) 0.0007(6) -0.0013(6) -0.0006(7) O13 0.0089(8) 0.0123(8) 0.0141(8) 0.0012(6) 0.0007(6) -0.0005(6) O14 0.0097(9) 0.0124(9) 0.0238(9) 0.0022(7) -0.0008(7) 0.0005(7) O15 0.0119(9) 0.0100(8) 0.0165(8) 0.0009(6) 0.0023(6) -0.0001(7) O16 0.0099(9) 0.0141(9) 0.0242(9) 0.0055(7) 0.0006(7) 0.0018(7) O17 0.0098(8) 0.0101(8) 0.0167(8) 0.0003(6) -0.0001(6) -0.0003(6) O18 0.0128(9) 0.0119(9) 0.0203(8) 0.0021(7) 0.0013(7) -0.0011(7) O19 0.0108(8) 0.0085(8) 0.0120(7) -0.0005(6) -0.0005(6) -0.0014(6) O20 0.0098(8) 0.0150(9) 0.0165(8) 0.0001(7) 0.0007(6) 0.0006(7) O21 0.0109(8) 0.0111(8) 0.0110(7) 0.0009(6) 0.0000(6) 0.0015(6) O22 0.0146(9) 0.0133(9) 0.0170(8) 0.0025(7) -0.0007(7) 0.0025(7) O23 0.0119(9) 0.0125(8) 0.0102(7) 0.0009(6) -0.0002(6) 0.0002(7) O24 0.0158(9) 0.0111(9) 0.0177(8) 0.0030(6) 0.0020(7) -0.0017(7) O25 0.0127(9) 0.0116(8) 0.0121(8) 0.0001(6) 0.0003(6) 0.0015(7) O26 0.0146(9) 0.0085(8) 0.0130(8) 0.0015(6) 0.0001(6) -0.0009(7) O27 0.0108(9) 0.0116(8) 0.0150(8) 0.0018(6) 0.0003(6) -0.0027(7) O28 0.0113(9) 0.0129(9) 0.0126(8) -0.0003(6) -0.0018(6) 0.0017(7) O29 0.0149(9) 0.0084(8) 0.0114(7) -0.0006(6) -0.0006(6) 0.0010(7) O30 0.0114(8) 0.0096(8) 0.0105(7) -0.0009(6) 0.0008(6) -0.0015(6) O31 0.0104(8) 0.0096(8) 0.0129(8) -0.0003(6) 0.0011(6) -0.0011(6) O32 0.0096(9) 0.0122(9) 0.0229(9) 0.0036(7) -0.0005(7) 0.0002(7) O33 0.0121(9) 0.0116(8) 0.0146(8) 0.0026(6) -0.0019(6) -0.0020(7) O34 0.0116(9) 0.0131(9) 0.0208(8) 0.0053(7) -0.0018(7) 0.0003(7) O35 0.0106(8) 0.0107(8) 0.0143(8) 0.0029(6) -0.0020(6) -0.0009(7) O36 0.0121(9) 0.0119(9) 0.0168(8) 0.0035(6) 0.0005(6) -0.0006(7) O37 0.0104(8) 0.0107(8) 0.0125(7) 0.0008(6) 0.0009(6) -0.0007(6) O38 0.0108(9) 0.0124(9) 0.0173(8) 0.0002(6) 0.0011(6) -0.0007(7) O39 0.0088(8) 0.0084(8) 0.0136(7) 0.0004(6) 0.0006(6) 0.0003(6) O40 0.0119(9) 0.0092(8) 0.0208(8) 0.0017(6) -0.0016(7) 0.0010(7) O41 0.0101(8) 0.0091(8) 0.0147(8) 0.0002(6) -0.0008(6) -0.0005(6) O42 0.0146(9) 0.0107(9) 0.0200(8) 0.0024(7) 0.0003(7) -0.0009(7) O43 0.0112(9) 0.0139(9) 0.0137(8) -0.0001(6) -0.0033(6) -0.0016(7) O44 0.0113(9) 0.0158(9) 0.0126(8) 0.0024(6) -0.0015(6) -0.0019(7) O45 0.0114(9) 0.0133(9) 0.0126(8) 0.0022(6) 0.0006(6) -0.0018(7) O46 0.0112(9) 0.0123(8) 0.0133(8) -0.0005(6) 0.0017(6) -0.0006(7) O47 0.0123(9) 0.0097(8) 0.0139(8) -0.0026(6) 0.0002(6) 0.0004(7) O48 0.0118(9) 0.0111(8) 0.0153(8) -0.0013(6) -0.0010(6) -0.0014(7) O49 0.0134(9) 0.0145(9) 0.0141(8) 0.0003(6) -0.0016(6) -0.0019(7) O50 0.0078(8) 0.0128(8) 0.0123(7) 0.0001(6) 0.0014(6) -0.0031(6) O51 0.0129(9) 0.0119(8) 0.0142(8) -0.0015(6) 0.0000(6) -0.0003(7) O52 0.0179(9) 0.0159(9) 0.0164(8) -0.0039(7) -0.0026(7) -0.0029(7) O53 0.0164(9) 0.0232(10) 0.0117(8) 0.0017(7) -0.0013(7) -0.0024(7) O54 0.0138(9) 0.0162(9) 0.0171(8) -0.0060(7) 0.0019(7) -0.0014(7) O55 0.0091(8) 0.0110(8) 0.0137(7) 0.0010(6) 0.0015(6) 0.0000(6) O56 0.0114(8) 0.0081(8) 0.0137(8) 0.0012(6) 0.0003(6) 0.0009(6) O57 0.0098(8) 0.0101(8) 0.0105(7) 0.0008(6) -0.0001(6) 0.0000(6) O58 0.0085(8) 0.0089(8) 0.0134(7) 0.0003(6) 0.0001(6) -0.0021(6) O59 0.0095(8) 0.0093(8) 0.0117(7) 0.0014(6) -0.0014(6) -0.0004(6) O60 0.0073(8) 0.0101(8) 0.0132(7) -0.0002(6) -0.0009(6) 0.0003(6) Mo19 0.01158(10) 0.01267(10) 0.01023(9) 0.00016(7) 0.00207(7) -0.00091(8) Mo20 0.01496(11) 0.00793(10) 0.02046(10) -0.00069(8) 0.00435(8) 0.00066(8) Mo21 0.01367(11) 0.01769(11) 0.01005(9) -0.00128(8) -0.00241(7) -0.00261(8) Mo22 0.01133(10) 0.00819(10) 0.01510(9) 0.00048(7) 0.00005(8) 0.00148(8) Mo23 0.01375(11) 0.01297(11) 0.01635(10) -0.00007(8) 0.00638(8) -0.00046(8) Mo24 0.01118(10) 0.01369(11) 0.01725(10) 0.00184(8) -0.00513(8) -0.00042(8) O101 0.0105(8) 0.0069(8) 0.0106(7) -0.0001(6) 0.0006(6) 0.0010(6) O102 0.0213(10) 0.0200(10) 0.0269(10) -0.0001(8) 0.0124(8) -0.0006(8) O103 0.0096(8) 0.0142(9) 0.0148(8) -0.0003(6) -0.0012(6) -0.0020(7) O104 0.0178(9) 0.0196(9) 0.0154(8) 0.0013(7) 0.0054(7) -0.0009(7) O105 0.0147(9) 0.0109(8) 0.0145(8) 0.0008(6) 0.0013(6) -0.0013(7) O106 0.0152(9) 0.0136(9) 0.0179(8) 0.0026(7) 0.0042(7) 0.0001(7) O107 0.0211(10) 0.0196(9) 0.0118(8) -0.0006(7) 0.0025(7) -0.0001(8) O108 0.0123(9) 0.0116(9) 0.0194(8) -0.0012(7) -0.0048(7) -0.0013(7) O109 0.0131(9) 0.0114(9) 0.0233(9) 0.0017(7) -0.0029(7) 0.0017(7) O110 0.0088(9) 0.0154(9) 0.0252(9) 0.0030(7) 0.0006(7) -0.0001(7) O111 0.0218(10) 0.0249(10) 0.0143(8) 0.0011(7) -0.0062(7) -0.0058(8) O112 0.0111(9) 0.0124(9) 0.0160(8) -0.0021(6) 0.0022(6) 0.0013(7) O113 0.0134(9) 0.0142(9) 0.0149(8) 0.0024(6) -0.0015(7) 0.0001(7) O114 0.0194(10) 0.0164(10) 0.0287(10) 0.0029(7) -0.0111(8) -0.0022(8) O115 0.0203(10) 0.0107(9) 0.0301(10) -0.0012(7) 0.0039(8) 0.0019(7) O116 0.0188(10) 0.0129(9) 0.0152(8) -0.0045(6) -0.0016(7) -0.0019(7) O117 0.0167(9) 0.0140(9) 0.0222(9) -0.0021(7) 0.0072(7) 0.0027(7) O118 0.0162(9) 0.0166(9) 0.0117(8) -0.0004(6) -0.0031(6) -0.0015(7) O119 0.0160(9) 0.0118(9) 0.0232(9) -0.0001(7) -0.0024(7) 0.0035(7) N1 0.0176(11) 0.0138(10) 0.0115(9) 0.0009(8) -0.0003(8) 0.0043(8) C101 0.0199(13) 0.0158(13) 0.0112(11) 0.0011(9) 0.0008(9) 0.0034(10) C102 0.0179(13) 0.0170(13) 0.0150(11) -0.0004(9) -0.0012(9) 0.0015(10) C103 0.0230(14) 0.0176(13) 0.0149(12) 0.0008(10) 0.0001(10) -0.0001(11) C104 0.0307(16) 0.0263(15) 0.0190(13) 0.0028(11) -0.0082(11) -0.0071(13) C111 0.0229(14) 0.0114(12) 0.0147(11) 0.0020(9) -0.0003(10) 0.0066(10) C112 0.0294(16) 0.0152(13) 0.0159(12) -0.0005(10) -0.0019(10) 0.0052(11) C113 0.0349(17) 0.0151(13) 0.0192(12) -0.0018(10) 0.0003(11) 0.0028(12) C114 0.0427(19) 0.0248(16) 0.0261(14) -0.0069(12) 0.0033(13) -0.0038(14) C121 0.0184(13) 0.0133(12) 0.0150(11) 0.0014(9) -0.0032(9) 0.0055(10) C122 0.0169(14) 0.0203(14) 0.0247(13) 0.0066(10) -0.0003(10) 0.0039(11) C123 0.0198(14) 0.0204(14) 0.0270(14) -0.0007(11) -0.0057(11) -0.0003(11) C124 0.0188(16) 0.0397(19) 0.0429(18) 0.0103(14) -0.0038(13) -0.0015(13) C131 0.0173(13) 0.0198(13) 0.0128(11) 0.0036(9) 0.0028(9) 0.0042(10) C132 0.0214(15) 0.0189(14) 0.0240(13) 0.0046(10) 0.0042(11) 0.0040(11) C133 0.0204(14) 0.0265(15) 0.0188(12) 0.0015(11) 0.0011(10) -0.0021(11) C134 0.0249(16) 0.0274(16) 0.0304(15) 0.0035(12) 0.0010(12) -0.0048(12) N2 0.0159(11) 0.0139(11) 0.0155(10) 0.0007(8) 0.0003(8) -0.0014(8) C201 0.0183(14) 0.0140(13) 0.0189(12) 0.0002(9) -0.0021(10) -0.0032(10) C202 0.0199(14) 0.0173(13) 0.0176(12) 0.0002(10) 0.0005(10) -0.0019(11) C203 0.0233(15) 0.0148(13) 0.0203(12) 0.0008(10) -0.0022(10) -0.0054(11) C204 0.0299(16) 0.0205(14) 0.0214(13) -0.0030(11) -0.0002(11) -0.0027(12) C211 0.0160(13) 0.0190(13) 0.0176(12) 0.0005(10) 0.0014(10) -0.0018(10) C212 0.0148(13) 0.0143(13) 0.0216(12) 0.0018(10) -0.0001(10) 0.0013(10) C213 0.0180(13) 0.0149(13) 0.0209(12) 0.0002(10) 0.0039(10) 0.0044(10) C214 0.0242(15) 0.0114(13) 0.0220(12) 0.0008(10) 0.0012(10) 0.0009(11) C221 0.0227(14) 0.0114(12) 0.0193(12) 0.0020(9) 0.0018(10) -0.0029(10) C222 0.0228(14) 0.0173(13) 0.0168(12) 0.0007(10) -0.0014(10) -0.0008(11) C223 0.0287(16) 0.0176(14) 0.0342(15) 0.0031(11) -0.0036(12) 0.0017(12) C224 0.0284(16) 0.0228(15) 0.0239(13) -0.0006(11) -0.0014(11) 0.0054(12) C231 0.0159(13) 0.0189(13) 0.0185(12) 0.0012(10) 0.0005(10) 0.0011(10) C232 0.0180(13) 0.0184(13) 0.0168(12) 0.0002(10) -0.0006(10) -0.0012(10) C233 0.0157(13) 0.0208(14) 0.0193(12) 0.0046(10) 0.0026(10) 0.0024(10) C234 0.0206(16) 0.0441(19) 0.0303(15) -0.0071(13) -0.0062(12) 0.0042(14) N3 0.0116(10) 0.0123(10) 0.0125(9) -0.0020(7) 0.0013(7) 0.0000(8) C301 0.0147(13) 0.0143(12) 0.0170(11) -0.0041(9) 0.0022(9) 0.0018(10) C302 0.0147(13) 0.0202(14) 0.0171(12) -0.0049(10) 0.0007(9) -0.0006(10) C303 0.0218(15) 0.0340(17) 0.0312(15) -0.0159(13) 0.0019(12) -0.0038(13) C304 0.0248(16) 0.0366(17) 0.0192(13) -0.0072(12) 0.0000(11) -0.0101(13) C311 0.0143(12) 0.0141(12) 0.0124(11) 0.0012(9) 0.0027(9) -0.0009(10) C312 0.0189(13) 0.0159(13) 0.0140(11) 0.0006(9) 0.0025(9) -0.0039(10) C313 0.0180(13) 0.0210(14) 0.0139(11) -0.0021(10) 0.0034(10) -0.0075(11) C314 0.0259(15) 0.0249(15) 0.0152(12) -0.0019(10) 0.0050(10) -0.0099(12) C321 0.0125(12) 0.0174(13) 0.0140(11) -0.0018(9) 0.0037(9) -0.0016(10) C322 0.0143(13) 0.0150(13) 0.0178(12) 0.0008(9) -0.0014(9) -0.0017(10) C323 0.0154(13) 0.0217(14) 0.0178(12) -0.0027(10) 0.0009(10) 0.0008(10) C324 0.0199(15) 0.0326(16) 0.0208(13) -0.0025(11) -0.0011(11) 0.0073(12) C331 0.0148(12) 0.0131(12) 0.0134(11) 0.0007(9) 0.0023(9) 0.0029(10) C332 0.0215(14) 0.0273(15) 0.0153(12) 0.0039(10) 0.0032(10) 0.0043(11) C333 0.0305(17) 0.0259(16) 0.0241(14) 0.0066(11) -0.0003(12) -0.0004(13) C334 0.0396(19) 0.0368(18) 0.0274(15) 0.0054(13) -0.0016(13) 0.0181(15) N4 0.0088(10) 0.0120(10) 0.0184(10) 0.0000(8) -0.0011(8) 0.0015(8) C401 0.0104(12) 0.0154(13) 0.0205(12) -0.0025(9) 0.0010(9) 0.0025(10) C402 0.0155(14) 0.0263(15) 0.0229(13) -0.0061(11) -0.0027(10) 0.0011(11) C403 0.0169(13) 0.0166(13) 0.0193(12) 0.0008(10) -0.0003(10) 0.0007(10) C404 0.0215(15) 0.0358(17) 0.0244(14) -0.0060(12) 0.0021(11) -0.0071(13) C411 0.0094(12) 0.0158(13) 0.0202(12) 0.0003(9) -0.0016(9) 0.0005(10) C412 0.0149(13) 0.0244(14) 0.0219(13) -0.0034(11) -0.0016(10) 0.0008(11) C413 0.0202(15) 0.0349(17) 0.0210(13) -0.0013(11) -0.0044(11) -0.0007(12) C414 0.0327(18) 0.050(2) 0.0210(14) -0.0046(13) -0.0007(12) -0.0013(15) C421 0.0079(12) 0.0171(13) 0.0197(12) -0.0004(10) -0.0002(9) -0.0001(10) C422 0.0142(13) 0.0166(13) 0.0254(13) 0.0043(10) -0.0025(10) 0.0008(10) C423 0.0160(14) 0.0188(14) 0.0273(13) 0.0019(11) -0.0049(10) -0.0015(11) C424 0.0263(16) 0.0191(15) 0.0409(17) 0.0089(12) -0.0090(13) -0.0050(12) C431 0.0138(13) 0.0131(12) 0.0178(11) 0.0013(9) -0.0029(9) 0.0028(10) C432 0.0126(13) 0.0146(13) 0.0249(13) 0.0018(10) -0.0015(10) 0.0005(10) C433 0.0175(14) 0.0154(13) 0.0234(13) 0.0009(10) -0.0004(10) 0.0022(10) C434 0.0247(15) 0.0193(14) 0.0261(14) 0.0011(11) -0.0030(11) -0.0028(11) N5 0.0139(11) 0.0108(10) 0.0141(9) -0.0026(8) 0.0000(8) 0.0021(8) C501 0.0193(13) 0.0131(12) 0.0157(11) -0.0040(9) 0.0050(10) 0.0011(10) C502 0.0244(15) 0.0172(13) 0.0168(12) -0.0026(10) -0.0002(10) 0.0036(11) C503 0.0219(14) 0.0233(14) 0.0174(12) -0.0033(10) 0.0040(10) -0.0029(11) C504 0.0348(17) 0.0280(16) 0.0169(12) -0.0010(11) 0.0017(11) -0.0074(13) C511 0.0199(14) 0.0112(12) 0.0161(11) -0.0032(9) -0.0012(10) 0.0013(10) C512 0.0184(14) 0.0179(14) 0.0232(13) -0.0014(10) -0.0015(10) -0.0011(11) C513 0.0288(16) 0.0193(15) 0.0310(15) 0.0017(11) -0.0072(12) -0.0071(12) C514 0.0337(19) 0.0369(19) 0.049(2) -0.0010(15) -0.0091(15) -0.0184(15) C521 0.0139(13) 0.0132(12) 0.0176(11) 0.0016(9) 0.0009(9) 0.0047(10) C522 0.0148(13) 0.0169(13) 0.0175(12) -0.0019(10) -0.0015(9) 0.0029(10) C523 0.0200(14) 0.0278(15) 0.0202(13) 0.0035(11) -0.0021(10) 0.0034(12) C524 0.0406(19) 0.0343(17) 0.0154(13) 0.0013(11) -0.0034(12) -0.0028(14) C531 0.0121(12) 0.0176(13) 0.0161(11) -0.0035(9) -0.0011(9) 0.0031(10) C532 0.0165(13) 0.0180(13) 0.0213(12) -0.0027(10) 0.0006(10) -0.0008(10) C533 0.0183(15) 0.0280(16) 0.0362(16) -0.0097(12) 0.0036(12) -0.0046(12) C534 0.029(2) 0.046(2) 0.071(3) 0.0073(18) -0.0217(17) -0.0051(16) N6 0.0122(11) 0.0150(11) 0.0158(10) 0.0003(8) -0.0016(8) -0.0036(8) C601 0.0103(12) 0.0175(13) 0.0139(11) 0.0006(9) -0.0025(9) -0.0007(10) C602 0.0162(13) 0.0152(13) 0.0202(12) 0.0007(10) -0.0019(10) -0.0015(10) C603 0.0152(13) 0.0168(13) 0.0229(13) 0.0051(10) -0.0033(10) -0.0039(10) C604 0.0286(16) 0.0270(15) 0.0183(12) 0.0023(11) -0.0015(11) -0.0074(12) C611 0.0142(13) 0.0121(12) 0.0194(12) 0.0028(9) -0.0029(9) -0.0025(10) C612 0.0155(13) 0.0218(14) 0.0209(12) 0.0042(10) -0.0047(10) -0.0021(11) C613 0.0224(15) 0.0238(15) 0.0263(14) 0.0100(11) -0.0017(11) -0.0005(12) C614 0.0272(16) 0.0267(16) 0.0338(16) 0.0077(12) -0.0002(12) 0.0019(13) C621 0.0181(14) 0.0164(13) 0.0192(12) 0.0000(10) -0.0073(10) -0.0072(10) C622 0.0278(15) 0.0188(14) 0.0168(12) -0.0015(10) -0.0015(11) -0.0033(11) C623 0.0447(19) 0.0248(16) 0.0170(13) -0.0009(11) 0.0030(12) -0.0124(14) C624 0.065(2) 0.0306(18) 0.0252(15) -0.0081(13) 0.0083(15) -0.0001(16) C631 0.0091(12) 0.0203(14) 0.0264(13) 0.0027(10) -0.0007(10) -0.0013(10) C632 0.0133(13) 0.0266(15) 0.0264(14) 0.0027(11) 0.0031(10) 0.0022(11) C633 0.0328(18) 0.0314(17) 0.0282(15) -0.0034(12) 0.0064(12) -0.0044(13) C634 0.0293(17) 0.0424(19) 0.0321(16) -0.0107(14) 0.0057(13) 0.0000(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 O1 1.6809(15) . ? Mo1 O4 1.8201(17) . ? Mo1 O8 1.8266(16) . ? Mo1 O6 2.0023(17) . ? Mo1 O7 2.0295(16) . ? Mo1 O55 2.4710(15) . ? Mo2 O2 1.6811(16) . ? Mo2 O10 1.8141(15) . ? Mo2 O5 1.823(3) . ? Mo2 O4 1.9964(18) . ? Mo2 O9 2.0230(16) . ? Mo2 O56 2.4862(15) . ? Mo3 O3 1.6829(16) . ? Mo3 O6 1.8157(16) . ? Mo3 O12 1.8335(16) . ? Mo3 O5 1.993(3) . ? Mo3 O11 2.0185(16) . ? Mo3 O57 2.4518(15) . ? Mo4 O14 1.6782(16) . ? Mo4 O13 1.8132(16) . ? Mo4 O26 1.8285(15) . ? Mo4 O15 2.0148(16) . ? Mo4 O8 2.0150(16) . ? Mo4 O55 2.4933(16) . ? Mo5 O16 1.6826(16) . ? Mo5 O15 1.8157(16) . ? Mo5 O9 1.8240(16) . ? Mo5 O17 1.9922(16) . ? Mo5 O27 2.0449(16) . ? Mo5 O56 2.4504(16) . ? Mo6 O18 1.6716(16) . ? Mo6 O28 1.8108(15) . ? Mo6 O17 1.8483(16) . ? Mo6 O19 1.9857(16) . ? Mo6 O10 2.0357(15) . ? Mo6 O56 2.5113(15) . ? Mo7 O20 1.6799(16) . ? Mo7 O19 1.8233(16) . ? Mo7 O11 1.8245(15) . ? Mo7 O29 2.0005(15) . ? Mo7 O21 2.0296(16) . ? Mo7 O57 2.4665(16) . ? Mo8 O22 1.6781(16) . ? Mo8 O21 1.8198(16) . ? Mo8 O30 1.8346(15) . ? Mo8 O12 2.0087(15) . ? Mo8 O23 2.0244(16) . ? Mo8 O57 2.5010(15) . ? Mo9 O24 1.6803(16) . ? Mo9 O23 1.8075(16) . ? Mo9 O7 1.8365(15) . ? Mo9 O25 1.9999(15) . ? Mo9 O13 2.0436(16) . ? Mo9 O55 2.4655(16) . ? Mo10 O32 1.6853(16) . ? Mo10 O43 1.8244(16) . ? Mo10 O33 1.8247(16) . ? Mo10 O26 2.0051(15) . ? Mo10 O31 2.0173(15) . ? Mo10 O58 2.4444(16) . ? Mo11 O34 1.6816(16) . ? Mo11 O27 1.8032(15) . ? Mo11 O35 1.8463(16) . ? Mo11 O33 1.9865(16) . ? Mo11 O44 2.0420(15) . ? Mo11 O59 2.4782(16) . ? Mo12 O36 1.6826(16) . ? Mo12 O45 1.8176(16) . ? Mo12 O37 1.8219(16) . ? Mo12 O35 2.0022(16) . ? Mo12 O28 2.0331(15) . ? Mo12 O59 2.4645(15) . ? Mo13 O38 1.6793(16) . ? Mo13 O39 1.8167(15) . ? Mo13 O29 1.8247(15) . ? Mo13 O37 2.0046(16) . ? Mo13 O46 2.0241(15) . ? Mo14 O40 1.6749(16) . ? Mo14 O41 1.8152(16) . ? Mo14 O47 1.8403(15) . ? Mo14 O30 1.9918(15) . ? Mo14 O39 2.0375(16) . ? Mo14 O60 2.4336(15) . ? Mo15 O42 1.6739(16) . ? Mo15 O31 1.8264(16) . ? Mo15 O25 1.8274(16) . ? Mo15 O41 2.0133(16) . ? Mo15 O48 2.0176(15) . ? Mo16 O52 1.6837(16) . ? Mo16 O51 1.8154(16) . ? Mo16 O48 1.8317(16) . ? Mo16 O49 2.0029(16) . ? Mo16 O43 2.0451(16) . ? Mo16 O58 2.4667(15) . ? Mo17 O53 1.6825(15) . ? Mo17 O49 1.8170(16) . ? Mo17 O44 1.8245(16) . ? Mo17 O50 1.9894(16) . ? Mo17 O45 2.0345(16) . ? Mo17 O59 2.4777(15) . ? Mo18 O54 1.6829(16) . ? Mo18 O46 1.8213(16) . ? Mo18 O50 1.8226(16) . ? Mo18 O47 1.9973(16) . ? Mo18 O51 2.0334(16) . ? Mo18 O60 2.4699(15) . ? S1 O57 1.5413(16) . ? S1 O55 1.5424(16) . ? S1 O56 1.5435(16) . ? S2 O60 1.5421(16) . ? S2 O58 1.5437(16) . ? S2 O59 1.5468(15) . ? Mo19 O104 1.6832(16) . ? Mo19 O112 1.8663(16) . ? Mo19 O118 1.8711(17) . ? Mo19 O105 1.9863(16) . ? Mo19 O103 1.9912(16) . ? Mo19 O101 2.3016(15) . ? Mo20 O115 1.6827(17) . ? Mo20 O105 1.8742(16) . ? Mo20 O116 1.9249(17) . ? Mo20 O109 1.9423(17) . ? Mo20 O117 1.9731(16) . ? Mo20 O101 2.3140(15) . ? Mo21 O111 1.6896(17) . ? Mo21 O103 1.8622(15) . ? Mo21 O113 1.9244(16) . ? Mo21 O116 1.9327(17) . ? Mo21 O107 1.9890(17) . ? Mo21 O101 2.3221(15) . ? Mo22 O119 1.6803(16) . ? Mo22 O106 1.8676(16) . ? Mo22 O108 1.9079(16) . ? Mo22 O113 1.9422(16) . ? Mo22 O112 1.9881(16) . ? Mo22 O101 2.3134(15) . ? Mo23 O102 1.6790(17) . ? Mo23 O107 1.8753(18) . ? Mo23 O117 1.8856(17) . ? Mo23 O106 1.9668(16) . ? Mo23 O110 1.9862(17) . ? Mo23 O101 2.3340(15) . ? Mo24 O114 1.6871(17) . ? Mo24 O110 1.8608(16) . ? Mo24 O109 1.9075(16) . ? Mo24 O108 1.9442(16) . ? Mo24 O118 1.9915(16) . ? Mo24 O101 2.3273(15) . ? N1 C111 1.515(3) . ? N1 C131 1.516(3) . ? N1 C121 1.518(3) . ? N1 C101 1.535(3) . ? C101 C102 1.518(3) . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? C102 C103 1.531(3) . ? C102 H10C 0.9700 . ? C102 H10D 0.9700 . ? C103 C104 1.516(4) . ? C103 H10E 0.9700 . ? C103 H10F 0.9700 . ? C104 H10G 0.9600 . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? C111 C112 1.517(3) . ? C111 H11A 0.9700 . ? C111 H11B 0.9700 . ? C112 C113 1.524(3) . ? C112 H11C 0.9700 . ? C112 H11D 0.9700 . ? C113 C114 1.524(3) . ? C113 H11E 0.9700 . ? C113 H11F 0.9700 . ? C114 H11G 0.9600 . ? C114 H11H 0.9600 . ? C114 H11I 0.9600 . ? C121 C122 1.511(3) . ? C121 H12A 0.9700 . ? C121 H12B 0.9700 . ? C122 C123 1.525(4) . ? C122 H12C 0.9700 . ? C122 H12D 0.9700 . ? C123 C124 1.514(4) . ? C123 H12E 0.9700 . ? C123 H12F 0.9700 . ? C124 H12G 0.9600 . ? C124 H12H 0.9600 . ? C124 H12I 0.9600 . ? C131 C132 1.514(3) . ? C131 H13A 0.9700 . ? C131 H13B 0.9700 . ? C132 C133 1.531(3) . ? C132 H13C 0.9700 . ? C132 H13D 0.9700 . ? C133 C134 1.521(4) . ? C133 H13E 0.9700 . ? C133 H13F 0.9700 . ? C134 H13G 0.9600 . ? C134 H13H 0.9600 . ? C134 H13I 0.9600 . ? N2 C221 1.509(3) . ? N2 C231 1.518(3) . ? N2 C201 1.529(3) . ? N2 C211 1.530(3) . ? C201 C202 1.522(3) . ? C201 H20A 0.9700 . ? C201 H20B 0.9700 . ? C202 C203 1.536(3) . ? C202 H20C 0.9700 . ? C202 H20D 0.9700 . ? C203 C204 1.519(4) . ? C203 H20E 0.9700 . ? C203 H20F 0.9700 . ? C204 H20G 0.9600 . ? C204 H20H 0.9600 . ? C204 H20I 0.9600 . ? C211 C212 1.522(3) . ? C211 H21A 0.9700 . ? C211 H21B 0.9700 . ? C212 C213 1.537(3) . ? C212 H21C 0.9700 . ? C212 H21D 0.9700 . ? C213 C214 1.513(3) . ? C213 H21E 0.9700 . ? C213 H21F 0.9700 . ? C214 H21G 0.9600 . ? C214 H21H 0.9600 . ? C214 H21I 0.9600 . ? C221 C222 1.515(4) . ? C221 H22A 0.9700 . ? C221 H22B 0.9700 . ? C222 C223 1.523(4) . ? C222 H22C 0.9700 . ? C222 H22D 0.9700 . ? C223 C224 1.515(4) . ? C223 H22E 0.9700 . ? C223 H22F 0.9700 . ? C224 H22G 0.9600 . ? C224 H22H 0.9600 . ? C224 H22I 0.9600 . ? C231 C232 1.503(3) . ? C231 H23A 0.9700 . ? C231 H23B 0.9700 . ? C232 C233 1.534(3) . ? C232 H23C 0.9700 . ? C232 H23D 0.9700 . ? C233 C234 1.517(4) . ? C233 H23E 0.9700 . ? C233 H23F 0.9700 . ? C234 H23G 0.9600 . ? C234 H23H 0.9600 . ? C234 H23I 0.9600 . ? N3 C331 1.512(3) . ? N3 C301 1.523(3) . ? N3 C311 1.525(3) . ? N3 C321 1.527(3) . ? C301 C302 1.519(3) . ? C301 H30A 0.9700 . ? C301 H30B 0.9700 . ? C302 C303 1.527(3) . ? C302 H30C 0.9700 . ? C302 H30D 0.9700 . ? C303 C304 1.511(4) . ? C303 H30E 0.9700 . ? C303 H30F 0.9700 . ? C304 H30G 0.9600 . ? C304 H30H 0.9600 . ? C304 H30I 0.9600 . ? C311 C312 1.527(3) . ? C311 H31A 0.9700 . ? C311 H31B 0.9700 . ? C312 C313 1.526(3) . ? C312 H31C 0.9700 . ? C312 H31D 0.9700 . ? C313 C314 1.525(3) . ? C313 H31E 0.9700 . ? C313 H31F 0.9700 . ? C314 H31G 0.9600 . ? C314 H31H 0.9600 . ? C314 H31I 0.9600 . ? C321 C322 1.505(3) . ? C321 H32A 0.9700 . ? C321 H32B 0.9700 . ? C322 C323 1.528(3) . ? C322 H32C 0.9700 . ? C322 H32D 0.9700 . ? C323 C324 1.511(4) . ? C323 H32E 0.9700 . ? C323 H32F 0.9700 . ? C324 H32G 0.9600 . ? C324 H32H 0.9600 . ? C324 H32I 0.9600 . ? C331 C332 1.524(3) . ? C331 H33A 0.9700 . ? C331 H33B 0.9700 . ? C332 C333 1.511(4) . ? C332 H33C 0.9700 . ? C332 H33D 0.9700 . ? C333 C334 1.498(4) . ? C333 H33E 0.9700 . ? C333 H33F 0.9700 . ? C334 H33G 0.9600 . ? C334 H33H 0.9600 . ? C334 H33I 0.9600 . ? N4 C411 1.519(3) . ? N4 C421 1.521(3) . ? N4 C431 1.526(3) . ? N4 C401 1.527(3) . ? C401 C402 1.520(3) . ? C401 H40A 0.9700 . ? C401 H40B 0.9700 . ? C402 C403 1.523(3) . ? C402 H40C 0.9700 . ? C402 H40D 0.9700 . ? C403 C404 1.513(3) . ? C403 H40E 0.9700 . ? C403 H40F 0.9700 . ? C404 H40G 0.9600 . ? C404 H40H 0.9600 . ? C404 H40I 0.9600 . ? C411 C412 1.513(3) . ? C411 H41A 0.9700 . ? C411 H41B 0.9700 . ? C412 C413 1.525(3) . ? C412 H41C 0.9700 . ? C412 H41D 0.9700 . ? C413 C414 1.519(4) . ? C413 H41E 0.9700 . ? C413 H41F 0.9700 . ? C414 H41E 0.9600 . ? C414 H41F 0.9600 . ? C414 H41G 0.9600 . ? C421 C422 1.520(3) . ? C421 H42A 0.9700 . ? C421 H42B 0.9700 . ? C422 C423 1.513(3) . ? C422 H42C 0.9700 . ? C422 H42D 0.9700 . ? C423 C424 1.520(4) . ? C423 H42E 0.9700 . ? C423 H42F 0.9700 . ? C424 H42G 0.9600 . ? C424 H42H 0.9600 . ? C424 H42I 0.9600 . ? C431 C432 1.516(3) . ? C431 H43A 0.9700 . ? C431 H43B 0.9700 . ? C432 C433 1.524(3) . ? C432 H43C 0.9700 . ? C432 H43D 0.9700 . ? C433 C434 1.521(4) . ? C433 H43E 0.9700 . ? C433 H43F 0.9700 . ? C434 H43G 0.9600 . ? C434 H43H 0.9600 . ? C434 H43I 0.9600 . ? N5 C511 1.515(3) . ? N5 C521 1.516(3) . ? N5 C531 1.520(3) . ? N5 C501 1.524(3) . ? C501 C502 1.516(3) . ? C501 H50A 0.9700 . ? C501 H50B 0.9700 . ? C502 C503 1.530(3) . ? C502 H50C 0.9700 . ? C502 H50D 0.9700 . ? C503 C504 1.527(3) . ? C503 H50E 0.9700 . ? C503 H50F 0.9700 . ? C504 H50G 0.9600 . ? C504 H50H 0.9600 . ? C504 H50I 0.9600 . ? C511 C512 1.516(3) . ? C511 H51A 0.9700 . ? C511 H51B 0.9700 . ? C512 C513 1.521(4) . ? C512 H51C 0.9700 . ? C512 H51D 0.9700 . ? C513 C514 1.510(4) . ? C513 H51E 0.9700 . ? C513 H51F 0.9700 . ? C514 H51G 0.9600 . ? C514 H51H 0.9600 . ? C514 H51I 0.9600 . ? C521 C522 1.520(3) . ? C521 H52A 0.9700 . ? C521 H52B 0.9700 . ? C522 C523 1.524(3) . ? C522 H52C 0.9700 . ? C522 H52D 0.9700 . ? C523 C524 1.519(3) . ? C523 H52E 0.9700 . ? C523 H52F 0.9700 . ? C524 H52G 0.9600 . ? C524 H52H 0.9600 . ? C524 H52I 0.9600 . ? C531 C532 1.519(3) . ? C531 H53A 0.9700 . ? C531 H53B 0.9700 . ? C532 C533 1.522(4) . ? C532 H53C 0.9700 . ? C532 H53D 0.9700 . ? C533 C534 1.521(4) . ? C533 H53E 0.9700 . ? C533 H53F 0.9700 . ? C534 H53G 0.9600 . ? C534 H53H 0.9600 . ? C534 H53I 0.9600 . ? N6 C621 1.518(3) . ? N6 C601 1.519(3) . ? N6 C611 1.525(3) . ? N6 C631 1.534(3) . ? C601 C602 1.523(3) . ? C601 H60A 0.9700 . ? C601 H60B 0.9700 . ? C602 C603 1.526(3) . ? C602 H60C 0.9700 . ? C602 H60D 0.9700 . ? C603 C604 1.510(3) . ? C603 H60E 0.9700 . ? C603 H60F 0.9700 . ? C604 H60G 0.9600 . ? C604 H60H 0.9600 . ? C604 H60I 0.9600 . ? C611 C612 1.520(3) . ? C611 H61A 0.9700 . ? C611 H61B 0.9700 . ? C612 C613 1.531(4) . ? C612 H61C 0.9700 . ? C612 H61D 0.9700 . ? C613 C614 1.519(4) . ? C613 H61E 0.9700 . ? C613 H61F 0.9700 . ? C614 H61G 0.9600 . ? C614 H61H 0.9600 . ? C614 H61I 0.9600 . ? C621 C622 1.523(4) . ? C621 H62A 0.9700 . ? C621 H62B 0.9700 . ? C622 C623 1.523(3) . ? C622 H62C 0.9700 . ? C622 H62D 0.9700 . ? C623 C624 1.530(4) . ? C623 H62E 0.9700 . ? C623 H62F 0.9700 . ? C624 H62G 0.9600 . ? C624 H62H 0.9600 . ? C624 H62I 0.9600 . ? C631 C632 1.521(3) . ? C631 H63A 0.9700 . ? C631 H63B 0.9700 . ? C632 C633 1.517(4) . ? C632 H63C 0.9700 . ? C632 H63D 0.9700 . ? C633 C634 1.527(4) . ? C633 H63E 0.9700 . ? C633 H63F 0.9700 . ? C634 H63G 0.9600 . ? C634 H63H 0.9600 . ? C634 H63I 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mo1 O4 104.07(8) . . ? O1 Mo1 O8 103.32(8) . . ? O4 Mo1 O8 98.16(8) . . ? O1 Mo1 O6 101.08(7) . . ? O4 Mo1 O6 84.89(8) . . ? O8 Mo1 O6 153.82(7) . . ? O1 Mo1 O7 98.61(7) . . ? O4 Mo1 O7 154.78(7) . . ? O8 Mo1 O7 87.09(7) . . ? O6 Mo1 O7 80.00(7) . . ? O1 Mo1 O55 168.39(7) . . ? O4 Mo1 O55 87.48(6) . . ? O8 Mo1 O55 73.29(6) . . ? O6 Mo1 O55 80.92(6) . . ? O7 Mo1 O55 70.34(6) . . ? O2 Mo2 O10 103.26(8) . . ? O2 Mo2 O5 103.84(10) . . ? O10 Mo2 O5 97.94(11) . . ? O2 Mo2 O4 101.32(7) . . ? O10 Mo2 O4 153.74(7) . . ? O5 Mo2 O4 84.98(11) . . ? O2 Mo2 O9 99.58(7) . . ? O10 Mo2 O9 86.85(7) . . ? O5 Mo2 O9 154.25(10) . . ? O4 Mo2 O9 80.04(7) . . ? O2 Mo2 O56 169.73(7) . . ? O10 Mo2 O56 73.08(6) . . ? O5 Mo2 O56 86.27(9) . . ? O4 Mo2 O56 81.12(6) . . ? O9 Mo2 O56 70.86(6) . . ? O3 Mo3 O6 104.06(7) . . ? O3 Mo3 O12 103.86(7) . . ? O6 Mo3 O12 97.56(7) . . ? O3 Mo3 O5 99.65(10) . . ? O6 Mo3 O5 85.88(10) . . ? O12 Mo3 O5 154.58(9) . . ? O3 Mo3 O11 98.67(7) . . ? O6 Mo3 O11 155.10(7) . . ? O12 Mo3 O11 86.59(7) . . ? O5 Mo3 O11 80.38(10) . . ? O3 Mo3 O57 169.09(7) . . ? O6 Mo3 O57 86.84(6) . . ? O12 Mo3 O57 73.86(6) . . ? O5 Mo3 O57 81.23(9) . . ? O11 Mo3 O57 70.67(6) . . ? O14 Mo4 O13 102.99(8) . . ? O14 Mo4 O26 103.55(8) . . ? O13 Mo4 O26 97.70(7) . . ? O14 Mo4 O15 101.13(7) . . ? O13 Mo4 O15 153.64(7) . . ? O26 Mo4 O15 86.79(7) . . ? O14 Mo4 O8 98.58(7) . . ? O13 Mo4 O8 85.95(7) . . ? O26 Mo4 O8 156.08(7) . . ? O15 Mo4 O8 80.08(6) . . ? O14 Mo4 O55 168.34(7) . . ? O13 Mo4 O55 74.41(6) . . ? O26 Mo4 O55 88.09(6) . . ? O15 Mo4 O55 79.83(6) . . ? O8 Mo4 O55 70.03(6) . . ? O16 Mo5 O15 103.41(8) . . ? O16 Mo5 O9 102.89(8) . . ? O15 Mo5 O9 99.40(7) . . ? O16 Mo5 O17 99.05(7) . . ? O15 Mo5 O17 154.34(7) . . ? O9 Mo5 O17 87.42(7) . . ? O16 Mo5 O27 99.31(7) . . ? O15 Mo5 O27 85.80(7) . . ? O9 Mo5 O27 155.27(7) . . ? O17 Mo5 O27 78.41(6) . . ? O16 Mo5 O56 170.91(7) . . ? O15 Mo5 O56 85.66(6) . . ? O9 Mo5 O56 74.72(6) . . ? O17 Mo5 O56 72.22(6) . . ? O27 Mo5 O56 81.65(6) . . ? O18 Mo6 O28 103.93(8) . . ? O18 Mo6 O17 102.07(8) . . ? O28 Mo6 O17 95.97(7) . . ? O18 Mo6 O19 103.00(7) . . ? O28 Mo6 O19 89.19(7) . . ? O17 Mo6 O19 152.34(6) . . ? O18 Mo6 O10 98.62(7) . . ? O28 Mo6 O10 156.78(7) . . ? O17 Mo6 O10 84.51(7) . . ? O19 Mo6 O10 80.37(6) . . ? O18 Mo6 O56 167.11(7) . . ? O28 Mo6 O56 88.53(6) . . ? O17 Mo6 O56 72.89(6) . . ? O19 Mo6 O56 80.13(6) . . ? O10 Mo6 O56 69.36(6) . . ? O20 Mo7 O19 104.29(7) . . ? O20 Mo7 O11 102.19(7) . . ? O19 Mo7 O11 99.24(7) . . ? O20 Mo7 O29 101.42(7) . . ? O19 Mo7 O29 86.54(6) . . ? O11 Mo7 O29 153.42(7) . . ? O20 Mo7 O21 98.22(7) . . ? O19 Mo7 O21 155.47(7) . . ? O11 Mo7 O21 85.21(6) . . ? O29 Mo7 O21 79.50(6) . . ? O20 Mo7 O57 169.58(7) . . ? O19 Mo7 O57 85.80(6) . . ? O11 Mo7 O57 73.19(6) . . ? O29 Mo7 O57 81.47(6) . . ? O21 Mo7 O57 72.31(6) . . ? O22 Mo8 O21 102.37(8) . . ? O22 Mo8 O30 103.80(7) . . ? O21 Mo8 O30 96.84(7) . . ? O22 Mo8 O12 100.69(7) . . ? O21 Mo8 O12 86.80(7) . . ? O30 Mo8 O12 153.80(7) . . ? O22 Mo8 O23 102.24(7) . . ? O21 Mo8 O23 153.94(7) . . ? O30 Mo8 O23 85.49(6) . . ? O12 Mo8 O23 80.34(6) . . ? O22 Mo8 O57 170.33(7) . . ? O21 Mo8 O57 74.68(6) . . ? O30 Mo8 O57 85.77(6) . . ? O12 Mo8 O57 70.13(6) . . ? O23 Mo8 O57 79.64(6) . . ? O24 Mo9 O23 103.64(8) . . ? O24 Mo9 O7 102.86(7) . . ? O23 Mo9 O7 99.21(7) . . ? O24 Mo9 O25 100.75(7) . . ? O23 Mo9 O25 88.28(7) . . ? O7 Mo9 O25 152.70(7) . . ? O24 Mo9 O13 99.63(7) . . ? O23 Mo9 O13 154.95(6) . . ? O7 Mo9 O13 84.39(7) . . ? O25 Mo9 O13 78.32(6) . . ? O24 Mo9 O55 170.56(7) . . ? O23 Mo9 O55 85.60(6) . . ? O7 Mo9 O55 73.31(6) . . ? O25 Mo9 O55 81.22(6) . . ? O13 Mo9 O55 71.60(6) . . ? O32 Mo10 O43 103.12(8) . . ? O32 Mo10 O33 102.75(8) . . ? O43 Mo10 O33 99.13(7) . . ? O32 Mo10 O26 100.23(7) . . ? O43 Mo10 O26 153.55(7) . . ? O33 Mo10 O26 87.59(7) . . ? O32 Mo10 O31 99.25(7) . . ? O43 Mo10 O31 85.02(7) . . ? O33 Mo10 O31 155.99(7) . . ? O26 Mo10 O31 79.10(6) . . ? O32 Mo10 O58 171.65(7) . . ? O43 Mo10 O58 74.11(6) . . ? O33 Mo10 O58 85.53(6) . . ? O26 Mo10 O58 81.01(6) . . ? O31 Mo10 O58 72.79(6) . . ? O34 Mo11 O27 103.70(8) . . ? O34 Mo11 O35 102.35(7) . . ? O27 Mo11 O35 96.61(7) . . ? O34 Mo11 O33 102.37(7) . . ? O27 Mo11 O33 88.16(7) . . ? O35 Mo11 O33 152.91(7) . . ? O34 Mo11 O44 98.84(7) . . ? O27 Mo11 O44 156.50(7) . . ? O35 Mo11 O44 84.87(7) . . ? O33 Mo11 O44 80.55(6) . . ? O34 Mo11 O59 168.33(6) . . ? O27 Mo11 O59 87.77(6) . . ? O35 Mo11 O59 73.71(6) . . ? O33 Mo11 O59 79.88(6) . . ? O44 Mo11 O59 70.07(6) . . ? O36 Mo12 O45 102.76(7) . . ? O36 Mo12 O37 103.31(7) . . ? O45 Mo12 O37 99.38(7) . . ? O36 Mo12 O35 99.30(7) . . ? O45 Mo12 O35 86.92(7) . . ? O37 Mo12 O35 154.46(6) . . ? O36 Mo12 O28 100.65(7) . . ? O45 Mo12 O28 154.31(7) . . ? O37 Mo12 O28 85.29(6) . . ? O35 Mo12 O28 78.97(6) . . ? O36 Mo12 O59 170.36(7) . . ? O45 Mo12 O59 73.85(6) . . ? O37 Mo12 O59 86.22(6) . . ? O35 Mo12 O59 71.70(6) . . ? O28 Mo12 O59 81.33(6) . . ? O38 Mo13 O39 103.26(7) . . ? O38 Mo13 O29 103.68(7) . . ? O39 Mo13 O29 96.48(7) . . ? O38 Mo13 O37 102.64(7) . . ? O39 Mo13 O37 151.89(7) . . ? O29 Mo13 O37 87.82(6) . . ? O38 Mo13 O46 99.26(7) . . ? O39 Mo13 O46 85.46(7) . . ? O29 Mo13 O46 155.84(7) . . ? O37 Mo13 O46 79.78(6) . . ? O40 Mo14 O41 103.43(8) . . ? O40 Mo14 O47 102.52(7) . . ? O41 Mo14 O47 98.95(7) . . ? O40 Mo14 O30 99.79(7) . . ? O41 Mo14 O30 88.44(7) . . ? O47 Mo14 O30 154.09(7) . . ? O40 Mo14 O39 97.39(7) . . ? O41 Mo14 O39 157.52(7) . . ? O47 Mo14 O39 84.54(7) . . ? O30 Mo14 O39 79.68(6) . . ? O40 Mo14 O60 169.36(7) . . ? O41 Mo14 O60 87.07(6) . . ? O47 Mo14 O60 73.73(6) . . ? O30 Mo14 O60 81.96(6) . . ? O39 Mo14 O60 72.50(6) . . ? O42 Mo15 O31 102.61(8) . . ? O42 Mo15 O25 103.45(7) . . ? O31 Mo15 O25 97.25(7) . . ? O42 Mo15 O41 103.23(7) . . ? O31 Mo15 O41 152.36(6) . . ? O25 Mo15 O41 86.14(7) . . ? O42 Mo15 O48 99.61(7) . . ? O31 Mo15 O48 85.74(7) . . ? O25 Mo15 O48 155.44(7) . . ? O41 Mo15 O48 80.46(6) . . ? O52 Mo16 O51 103.93(8) . . ? O52 Mo16 O48 103.28(8) . . ? O51 Mo16 O48 98.14(7) . . ? O52 Mo16 O49 100.72(7) . . ? O51 Mo16 O49 86.00(7) . . ? O48 Mo16 O49 153.82(7) . . ? O52 Mo16 O43 98.86(7) . . ? O51 Mo16 O43 155.02(7) . . ? O48 Mo16 O43 86.30(7) . . ? O49 Mo16 O43 79.79(6) . . ? O52 Mo16 O58 168.72(7) . . ? O51 Mo16 O58 87.30(6) . . ? O48 Mo16 O58 73.68(6) . . ? O49 Mo16 O58 80.75(6) . . ? O43 Mo16 O58 70.28(6) . . ? O53 Mo17 O49 103.87(8) . . ? O53 Mo17 O44 103.13(8) . . ? O49 Mo17 O44 98.30(7) . . ? O53 Mo17 O50 102.32(7) . . ? O49 Mo17 O50 85.70(7) . . ? O44 Mo17 O50 152.43(7) . . ? O53 Mo17 O45 99.41(7) . . ? O49 Mo17 O45 154.47(7) . . ? O44 Mo17 O45 86.37(7) . . ? O50 Mo17 O45 79.17(6) . . ? O53 Mo17 O59 169.10(7) . . ? O49 Mo17 O59 86.91(6) . . ? O44 Mo17 O59 73.24(6) . . ? O50 Mo17 O59 79.79(6) . . ? O45 Mo17 O59 70.33(5) . . ? O54 Mo18 O46 102.40(7) . . ? O54 Mo18 O50 104.63(7) . . ? O46 Mo18 O50 97.86(7) . . ? O54 Mo18 O47 99.97(7) . . ? O46 Mo18 O47 87.98(7) . . ? O50 Mo18 O47 152.77(6) . . ? O54 Mo18 O51 100.49(7) . . ? O46 Mo18 O51 155.71(6) . . ? O50 Mo18 O51 84.06(7) . . ? O47 Mo18 O51 80.13(6) . . ? O54 Mo18 O60 169.86(7) . . ? O46 Mo18 O60 74.36(6) . . ? O50 Mo18 O60 85.41(6) . . ? O47 Mo18 O60 70.52(6) . . ? O51 Mo18 O60 81.70(6) . . ? O57 S1 O55 103.63(9) . . ? O57 S1 O56 102.91(9) . . ? O55 S1 O56 103.29(9) . . ? O60 S2 O58 103.18(9) . . ? O60 S2 O59 102.88(9) . . ? O58 S2 O59 103.43(9) . . ? Mo1 O4 Mo2 151.11(10) . . ? Mo2 O5 Mo3 150.51(17) . . ? Mo3 O6 Mo1 150.34(10) . . ? Mo9 O7 Mo1 127.15(8) . . ? Mo1 O8 Mo4 128.17(8) . . ? Mo5 O9 Mo2 126.12(8) . . ? Mo2 O10 Mo6 129.23(8) . . ? Mo7 O11 Mo3 127.20(8) . . ? Mo3 O12 Mo8 127.54(8) . . ? Mo4 O13 Mo9 126.12(8) . . ? Mo5 O15 Mo4 154.92(9) . . ? Mo6 O17 Mo5 127.12(8) . . ? Mo7 O19 Mo6 153.09(9) . . ? Mo8 O21 Mo7 125.76(8) . . ? Mo9 O23 Mo8 154.50(9) . . ? Mo15 O25 Mo9 143.59(9) . . ? Mo4 O26 Mo10 142.95(9) . . ? Mo11 O27 Mo5 143.67(9) . . ? Mo6 O28 Mo12 144.21(9) . . ? Mo13 O29 Mo7 143.00(9) . . ? Mo8 O30 Mo14 141.20(9) . . ? Mo15 O31 Mo10 126.29(8) . . ? Mo10 O33 Mo11 153.43(9) . . ? Mo11 O35 Mo12 126.47(8) . . ? Mo12 O37 Mo13 154.78(9) . . ? Mo13 O39 Mo14 126.56(8) . . ? Mo14 O41 Mo15 153.39(9) . . ? Mo10 O43 Mo16 126.19(8) . . ? Mo17 O44 Mo11 127.69(8) . . ? Mo12 O45 Mo17 127.09(8) . . ? Mo18 O46 Mo13 128.18(8) . . ? Mo14 O47 Mo18 126.76(8) . . ? Mo16 O48 Mo15 128.55(9) . . ? Mo17 O49 Mo16 150.04(9) . . ? Mo18 O50 Mo17 152.89(9) . . ? Mo16 O51 Mo18 149.76(9) . . ? S1 O55 Mo9 124.02(9) . . ? S1 O55 Mo1 131.62(9) . . ? Mo9 O55 Mo1 89.11(5) . . ? S1 O55 Mo4 123.19(8) . . ? Mo9 O55 Mo4 87.85(5) . . ? Mo1 O55 Mo4 88.25(5) . . ? S1 O56 Mo5 125.11(9) . . ? S1 O56 Mo2 131.94(8) . . ? Mo5 O56 Mo2 88.05(5) . . ? S1 O56 Mo6 122.60(8) . . ? Mo5 O56 Mo6 87.76(5) . . ? Mo2 O56 Mo6 88.25(5) . . ? S1 O57 Mo3 132.35(9) . . ? S1 O57 Mo7 124.33(8) . . ? Mo3 O57 Mo7 88.87(5) . . ? S1 O57 Mo8 122.61(8) . . ? Mo3 O57 Mo8 88.22(5) . . ? Mo7 O57 Mo8 87.25(5) . . ? S2 O58 Mo10 123.42(9) . . ? S2 O58 Mo16 132.71(8) . . ? Mo10 O58 Mo16 89.32(5) . . ? S2 O59 Mo12 124.87(9) . . ? S2 O59 Mo17 131.58(9) . . ? Mo12 O59 Mo17 88.55(5) . . ? S2 O59 Mo11 122.09(8) . . ? Mo12 O59 Mo11 88.11(5) . . ? Mo17 O59 Mo11 88.94(5) . . ? S2 O60 Mo14 123.76(8) . . ? S2 O60 Mo18 132.32(9) . . ? Mo14 O60 Mo18 88.82(5) . . ? O104 Mo19 O112 104.81(8) . . ? O104 Mo19 O118 104.50(8) . . ? O112 Mo19 O118 92.09(7) . . ? O104 Mo19 O105 101.09(7) . . ? O112 Mo19 O105 153.43(6) . . ? O118 Mo19 O105 87.09(7) . . ? O104 Mo19 O103 101.34(8) . . ? O112 Mo19 O103 86.52(7) . . ? O118 Mo19 O103 153.59(7) . . ? O105 Mo19 O103 82.65(7) . . ? O104 Mo19 O101 175.75(7) . . ? O112 Mo19 O101 78.07(6) . . ? O118 Mo19 O101 78.34(6) . . ? O105 Mo19 O101 75.75(6) . . ? O103 Mo19 O101 75.57(6) . . ? O115 Mo20 O105 104.15(8) . . ? O115 Mo20 O116 102.78(8) . . ? O105 Mo20 O116 89.32(7) . . ? O115 Mo20 O109 103.71(8) . . ? O105 Mo20 O109 88.55(7) . . ? O116 Mo20 O109 153.13(7) . . ? O115 Mo20 O117 102.32(8) . . ? O105 Mo20 O117 153.51(7) . . ? O116 Mo20 O117 85.80(7) . . ? O109 Mo20 O117 84.27(7) . . ? O115 Mo20 O101 178.29(7) . . ? O105 Mo20 O101 77.52(6) . . ? O116 Mo20 O101 76.80(6) . . ? O109 Mo20 O101 76.59(6) . . ? O117 Mo20 O101 76.02(6) . . ? O111 Mo21 O103 103.97(8) . . ? O111 Mo21 O113 103.14(8) . . ? O103 Mo21 O113 89.39(7) . . ? O111 Mo21 O116 103.67(8) . . ? O103 Mo21 O116 88.98(7) . . ? O113 Mo21 O116 152.73(7) . . ? O111 Mo21 O107 102.67(8) . . ? O103 Mo21 O107 153.35(7) . . ? O113 Mo21 O107 85.20(7) . . ? O116 Mo21 O107 84.15(7) . . ? O111 Mo21 O101 178.59(7) . . ? O103 Mo21 O101 77.43(6) . . ? O113 Mo21 O101 76.62(6) . . ? O116 Mo21 O101 76.45(6) . . ? O107 Mo21 O101 75.92(6) . . ? O119 Mo22 O106 104.37(8) . . ? O119 Mo22 O108 102.67(8) . . ? O106 Mo22 O108 90.42(7) . . ? O119 Mo22 O113 103.53(8) . . ? O106 Mo22 O113 88.55(7) . . ? O108 Mo22 O113 153.20(7) . . ? O119 Mo22 O112 102.10(7) . . ? O106 Mo22 O112 153.49(7) . . ? O108 Mo22 O112 85.09(7) . . ? O113 Mo22 O112 83.99(7) . . ? O119 Mo22 O101 177.62(7) . . ? O106 Mo22 O101 78.00(6) . . ? O108 Mo22 O101 77.08(6) . . ? O113 Mo22 O101 76.51(6) . . ? O112 Mo22 O101 75.53(6) . . ? O102 Mo23 O107 104.31(8) . . ? O102 Mo23 O117 103.27(8) . . ? O107 Mo23 O117 91.47(8) . . ? O102 Mo23 O106 103.74(8) . . ? O107 Mo23 O106 87.41(7) . . ? O117 Mo23 O106 152.37(7) . . ? O102 Mo23 O110 102.84(8) . . ? O107 Mo23 O110 152.62(7) . . ? O117 Mo23 O110 85.69(7) . . ? O106 Mo23 O110 82.80(7) . . ? O102 Mo23 O101 177.90(8) . . ? O107 Mo23 O101 77.71(6) . . ? O117 Mo23 O101 77.12(6) . . ? O106 Mo23 O101 75.67(6) . . ? O110 Mo23 O101 75.10(6) . . ? O114 Mo24 O110 105.14(8) . . ? O114 Mo24 O109 105.07(8) . . ? O110 Mo24 O109 89.92(7) . . ? O114 Mo24 O108 101.70(8) . . ? O110 Mo24 O108 88.78(7) . . ? O109 Mo24 O108 152.57(7) . . ? O114 Mo24 O118 101.79(8) . . ? O110 Mo24 O118 152.99(7) . . ? O109 Mo24 O118 85.08(7) . . ? O108 Mo24 O118 83.75(7) . . ? O114 Mo24 O101 176.58(7) . . ? O110 Mo24 O101 77.53(6) . . ? O109 Mo24 O101 76.90(6) . . ? O108 Mo24 O101 76.07(6) . . ? O118 Mo24 O101 75.47(6) . . ? Mo19 O101 Mo22 90.20(5) . . ? Mo19 O101 Mo20 90.48(5) . . ? Mo22 O101 Mo20 179.22(8) . . ? Mo19 O101 Mo21 90.32(5) . . ? Mo22 O101 Mo21 90.36(5) . . ? Mo20 O101 Mo21 90.01(5) . . ? Mo19 O101 Mo24 90.11(5) . . ? Mo22 O101 Mo24 89.80(5) . . ? Mo20 O101 Mo24 89.83(5) . . ? Mo21 O101 Mo24 179.54(8) . . ? Mo19 O101 Mo23 179.56(8) . . ? Mo22 O101 Mo23 89.37(5) . . ? Mo20 O101 Mo23 89.94(5) . . ? Mo21 O101 Mo23 89.81(5) . . ? Mo24 O101 Mo23 89.76(5) . . ? Mo21 O103 Mo19 116.56(8) . . ? Mo20 O105 Mo19 116.17(8) . . ? Mo22 O106 Mo23 116.91(8) . . ? Mo23 O107 Mo21 116.52(8) . . ? Mo22 O108 Mo24 116.50(8) . . ? Mo24 O109 Mo20 116.68(8) . . ? Mo24 O110 Mo23 117.48(8) . . ? Mo19 O112 Mo22 115.98(8) . . ? Mo21 O113 Mo22 116.50(8) . . ? Mo20 O116 Mo21 116.40(8) . . ? Mo23 O117 Mo20 116.70(8) . . ? Mo19 O118 Mo24 116.01(8) . . ? C111 N1 C131 109.83(18) . . ? C111 N1 C121 111.00(19) . . ? C131 N1 C121 108.26(18) . . ? C111 N1 C101 108.09(17) . . ? C131 N1 C101 110.36(19) . . ? C121 N1 C101 109.30(17) . . ? C102 C101 N1 115.16(19) . . ? C102 C101 H10A 108.5 . . ? N1 C101 H10A 108.5 . . ? C102 C101 H10B 108.5 . . ? N1 C101 H10B 108.5 . . ? H10A C101 H10B 107.5 . . ? C101 C102 C103 109.9(2) . . ? C101 C102 H10C 109.7 . . ? C103 C102 H10C 109.7 . . ? C101 C102 H10D 109.7 . . ? C103 C102 H10D 109.7 . . ? H10C C102 H10D 108.2 . . ? C104 C103 C102 112.0(2) . . ? C104 C103 H10E 109.2 . . ? C102 C103 H10E 109.2 . . ? C104 C103 H10F 109.2 . . ? C102 C103 H10F 109.2 . . ? H10E C103 H10F 107.9 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? N1 C111 C112 116.98(19) . . ? N1 C111 H11A 108.1 . . ? C112 C111 H11A 108.1 . . ? N1 C111 H11B 108.1 . . ? C112 C111 H11B 108.1 . . ? H11A C111 H11B 107.3 . . ? C111 C112 C113 108.8(2) . . ? C111 C112 H11C 109.9 . . ? C113 C112 H11C 109.9 . . ? C111 C112 H11D 109.9 . . ? C113 C112 H11D 109.9 . . ? H11C C112 H11D 108.3 . . ? C112 C113 C114 112.7(2) . . ? C112 C113 H11E 109.1 . . ? C114 C113 H11E 109.1 . . ? C112 C113 H11F 109.1 . . ? C114 C113 H11F 109.1 . . ? H11E C113 H11F 107.8 . . ? C113 C114 H11G 109.5 . . ? C113 C114 H11H 109.5 . . ? H11G C114 H11H 109.5 . . ? C113 C114 H11I 109.5 . . ? H11G C114 H11I 109.5 . . ? H11H C114 H11I 109.5 . . ? C122 C121 N1 115.02(19) . . ? C122 C121 H12A 108.5 . . ? N1 C121 H12A 108.5 . . ? C122 C121 H12B 108.5 . . ? N1 C121 H12B 108.5 . . ? H12A C121 H12B 107.5 . . ? C121 C122 C123 110.2(2) . . ? C121 C122 H12C 109.6 . . ? C123 C122 H12C 109.6 . . ? C121 C122 H12D 109.6 . . ? C123 C122 H12D 109.6 . . ? H12C C122 H12D 108.1 . . ? C124 C123 C122 111.9(2) . . ? C124 C123 H12E 109.2 . . ? C122 C123 H12E 109.2 . . ? C124 C123 H12F 109.2 . . ? C122 C123 H12F 109.2 . . ? H12E C123 H12F 107.9 . . ? C123 C124 H12G 109.5 . . ? C123 C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C123 C124 H12I 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? C132 C131 N1 116.01(19) . . ? C132 C131 H13A 108.3 . . ? N1 C131 H13A 108.3 . . ? C132 C131 H13B 108.3 . . ? N1 C131 H13B 108.3 . . ? H13A C131 H13B 107.4 . . ? C131 C132 C133 110.6(2) . . ? C131 C132 H13C 109.5 . . ? C133 C132 H13C 109.5 . . ? C131 C132 H13D 109.5 . . ? C133 C132 H13D 109.5 . . ? H13C C132 H13D 108.1 . . ? C134 C133 C132 111.8(2) . . ? C134 C133 H13E 109.3 . . ? C132 C133 H13E 109.3 . . ? C134 C133 H13F 109.3 . . ? C132 C133 H13F 109.3 . . ? H13E C133 H13F 107.9 . . ? C133 C134 H13G 109.5 . . ? C133 C134 H13H 109.5 . . ? H13G C134 H13H 109.5 . . ? C133 C134 H13I 109.5 . . ? H13G C134 H13I 109.5 . . ? H13H C134 H13I 109.5 . . ? C221 N2 C231 110.49(19) . . ? C221 N2 C201 110.65(18) . . ? C231 N2 C201 107.36(18) . . ? C221 N2 C211 112.89(19) . . ? C231 N2 C211 110.02(18) . . ? C201 N2 C211 105.17(18) . . ? C202 C201 N2 116.5(2) . . ? C202 C201 H20A 108.2 . . ? N2 C201 H20A 108.2 . . ? C202 C201 H20B 108.2 . . ? N2 C201 H20B 108.2 . . ? H20A C201 H20B 107.3 . . ? C201 C202 C203 109.3(2) . . ? C201 C202 H20C 109.8 . . ? C203 C202 H20C 109.8 . . ? C201 C202 H20D 109.8 . . ? C203 C202 H20D 109.8 . . ? H20C C202 H20D 108.3 . . ? C204 C203 C202 111.8(2) . . ? C204 C203 H20E 109.3 . . ? C202 C203 H20E 109.3 . . ? C204 C203 H20F 109.3 . . ? C202 C203 H20F 109.3 . . ? H20E C203 H20F 107.9 . . ? C203 C204 H20G 109.5 . . ? C203 C204 H20H 109.5 . . ? H20G C204 H20H 109.5 . . ? C203 C204 H20I 109.5 . . ? H20G C204 H20I 109.5 . . ? H20H C204 H20I 109.5 . . ? C212 C211 N2 118.4(2) . . ? C212 C211 H21A 107.7 . . ? N2 C211 H21A 107.7 . . ? C212 C211 H21B 107.7 . . ? N2 C211 H21B 107.7 . . ? H21A C211 H21B 107.1 . . ? C211 C212 C213 108.1(2) . . ? C211 C212 H21C 110.1 . . ? C213 C212 H21C 110.1 . . ? C211 C212 H21D 110.1 . . ? C213 C212 H21D 110.1 . . ? H21C C212 H21D 108.4 . . ? C214 C213 C212 113.3(2) . . ? C214 C213 H21E 108.9 . . ? C212 C213 H21E 108.9 . . ? C214 C213 H21F 108.9 . . ? C212 C213 H21F 108.9 . . ? H21E C213 H21F 107.7 . . ? C213 C214 H21G 109.5 . . ? C213 C214 H21H 109.5 . . ? H21G C214 H21H 109.5 . . ? C213 C214 H21I 109.5 . . ? H21G C214 H21I 109.5 . . ? H21H C214 H21I 109.5 . . ? N2 C221 C222 116.1(2) . . ? N2 C221 H22A 108.3 . . ? C222 C221 H22A 108.3 . . ? N2 C221 H22B 108.3 . . ? C222 C221 H22B 108.3 . . ? H22A C221 H22B 107.4 . . ? C221 C222 C223 110.0(2) . . ? C221 C222 H22C 109.7 . . ? C223 C222 H22C 109.7 . . ? C221 C222 H22D 109.7 . . ? C223 C222 H22D 109.7 . . ? H22C C222 H22D 108.2 . . ? C224 C223 C222 112.6(2) . . ? C224 C223 H22E 109.1 . . ? C222 C223 H22E 109.1 . . ? C224 C223 H22F 109.1 . . ? C222 C223 H22F 109.1 . . ? H22E C223 H22F 107.8 . . ? C223 C224 H22G 109.5 . . ? C223 C224 H22H 109.5 . . ? H22G C224 H22H 109.5 . . ? C223 C224 H22I 109.5 . . ? H22G C224 H22I 109.5 . . ? H22H C224 H22I 109.5 . . ? C232 C231 N2 118.3(2) . . ? C232 C231 H23A 107.7 . . ? N2 C231 H23A 107.7 . . ? C232 C231 H23B 107.7 . . ? N2 C231 H23B 107.7 . . ? H23A C231 H23B 107.1 . . ? C231 C232 C233 109.6(2) . . ? C231 C232 H23C 109.7 . . ? C233 C232 H23C 109.7 . . ? C231 C232 H23D 109.7 . . ? C233 C232 H23D 109.7 . . ? H23C C232 H23D 108.2 . . ? C234 C233 C232 111.0(2) . . ? C234 C233 H23E 109.4 . . ? C232 C233 H23E 109.4 . . ? C234 C233 H23F 109.4 . . ? C232 C233 H23F 109.4 . . ? H23E C233 H23F 108.0 . . ? C233 C234 H23G 109.5 . . ? C233 C234 H23H 109.5 . . ? H23G C234 H23H 109.5 . . ? C233 C234 H23I 109.5 . . ? H23G C234 H23I 109.5 . . ? H23H C234 H23I 109.5 . . ? C331 N3 C301 111.07(18) . . ? C331 N3 C311 109.11(17) . . ? C301 N3 C311 108.40(17) . . ? C331 N3 C321 107.99(18) . . ? C301 N3 C321 108.56(17) . . ? C311 N3 C321 111.73(18) . . ? C302 C301 N3 117.48(19) . . ? C302 C301 H30A 107.9 . . ? N3 C301 H30A 107.9 . . ? C302 C301 H30B 107.9 . . ? N3 C301 H30B 107.9 . . ? H30A C301 H30B 107.2 . . ? C301 C302 C303 108.1(2) . . ? C301 C302 H30C 110.1 . . ? C303 C302 H30C 110.1 . . ? C301 C302 H30D 110.1 . . ? C303 C302 H30D 110.1 . . ? H30C C302 H30D 108.4 . . ? C304 C303 C302 114.3(2) . . ? C304 C303 H30E 108.7 . . ? C302 C303 H30E 108.7 . . ? C304 C303 H30F 108.7 . . ? C302 C303 H30F 108.7 . . ? H30E C303 H30F 107.6 . . ? C303 C304 H30G 109.5 . . ? C303 C304 H30H 109.5 . . ? H30G C304 H30H 109.5 . . ? C303 C304 H30I 109.5 . . ? H30G C304 H30I 109.5 . . ? H30H C304 H30I 109.5 . . ? N3 C311 C312 115.37(19) . . ? N3 C311 H31A 108.4 . . ? C312 C311 H31A 108.4 . . ? N3 C311 H31B 108.4 . . ? C312 C311 H31B 108.4 . . ? H31A C311 H31B 107.5 . . ? C313 C312 C311 109.12(19) . . ? C313 C312 H31C 109.9 . . ? C311 C312 H31C 109.9 . . ? C313 C312 H31D 109.9 . . ? C311 C312 H31D 109.9 . . ? H31C C312 H31D 108.3 . . ? C314 C313 C312 112.2(2) . . ? C314 C313 H31E 109.2 . . ? C312 C313 H31E 109.2 . . ? C314 C313 H31F 109.2 . . ? C312 C313 H31F 109.2 . . ? H31E C313 H31F 107.9 . . ? C313 C314 H31G 109.5 . . ? C313 C314 H31H 109.5 . . ? H31G C314 H31H 109.5 . . ? C313 C314 H31I 109.5 . . ? H31G C314 H31I 109.5 . . ? H31H C314 H31I 109.5 . . ? C322 C321 N3 117.03(19) . . ? C322 C321 H32A 108.0 . . ? N3 C321 H32A 108.0 . . ? C322 C321 H32B 108.0 . . ? N3 C321 H32B 108.0 . . ? H32A C321 H32B 107.3 . . ? C321 C322 C323 109.4(2) . . ? C321 C322 H32C 109.8 . . ? C323 C322 H32C 109.8 . . ? C321 C322 H32D 109.8 . . ? C323 C322 H32D 109.8 . . ? H32C C322 H32D 108.2 . . ? C324 C323 C322 112.7(2) . . ? C324 C323 H32E 109.1 . . ? C322 C323 H32E 109.1 . . ? C324 C323 H32F 109.1 . . ? C322 C323 H32F 109.1 . . ? H32E C323 H32F 107.8 . . ? C323 C324 H32G 109.5 . . ? C323 C324 H32H 109.5 . . ? H32G C324 H32H 109.5 . . ? C323 C324 H32I 109.5 . . ? H32G C324 H32I 109.5 . . ? H32H C324 H32I 109.5 . . ? N3 C331 C332 114.61(18) . . ? N3 C331 H33A 108.6 . . ? C332 C331 H33A 108.6 . . ? N3 C331 H33B 108.6 . . ? C332 C331 H33B 108.6 . . ? H33A C331 H33B 107.6 . . ? C333 C332 C331 111.4(2) . . ? C333 C332 H33C 109.3 . . ? C331 C332 H33C 109.3 . . ? C333 C332 H33D 109.3 . . ? C331 C332 H33D 109.3 . . ? H33C C332 H33D 108.0 . . ? C334 C333 C332 113.8(2) . . ? C334 C333 H33E 108.8 . . ? C332 C333 H33E 108.8 . . ? C334 C333 H33F 108.8 . . ? C332 C333 H33F 108.8 . . ? H33E C333 H33F 107.7 . . ? C333 C334 H33G 109.5 . . ? C333 C334 H33H 109.5 . . ? H33G C334 H33H 109.5 . . ? C333 C334 H33I 109.5 . . ? H33G C334 H33I 109.5 . . ? H33H C334 H33I 109.5 . . ? C411 N4 C421 110.50(18) . . ? C411 N4 C431 110.75(18) . . ? C421 N4 C431 107.91(18) . . ? C411 N4 C401 106.62(17) . . ? C421 N4 C401 110.71(18) . . ? C431 N4 C401 110.38(17) . . ? C402 C401 N4 113.5(2) . . ? C402 C401 H40A 108.9 . . ? N4 C401 H40A 108.9 . . ? C402 C401 H40B 108.9 . . ? N4 C401 H40B 108.9 . . ? H40A C401 H40B 107.7 . . ? C401 C402 C403 112.8(2) . . ? C401 C402 H40C 109.0 . . ? C403 C402 H40C 109.0 . . ? C401 C402 H40D 109.0 . . ? C403 C402 H40D 109.0 . . ? H40C C402 H40D 107.8 . . ? C404 C403 C402 109.7(2) . . ? C404 C403 H40E 109.7 . . ? C402 C403 H40E 109.7 . . ? C404 C403 H40F 109.7 . . ? C402 C403 H40F 109.7 . . ? H40E C403 H40F 108.2 . . ? C403 C404 H40G 109.5 . . ? C403 C404 H40H 109.5 . . ? H40G C404 H40H 109.5 . . ? C403 C404 H40I 109.5 . . ? H40G C404 H40I 109.5 . . ? H40H C404 H40I 109.5 . . ? C412 C411 N4 115.28(19) . . ? C412 C411 H41A 108.5 . . ? N4 C411 H41A 108.5 . . ? C412 C411 H41B 108.5 . . ? N4 C411 H41B 108.5 . . ? H41A C411 H41B 107.5 . . ? C411 C412 C413 109.8(2) . . ? C411 C412 H41C 109.7 . . ? C413 C412 H41C 109.7 . . ? C411 C412 H41D 109.7 . . ? C413 C412 H41D 109.7 . . ? H41C C412 H41D 108.2 . . ? C414 C413 C412 111.2(2) . . ? C414 C413 H41E 109.4 . . ? C412 C413 H41E 109.4 . . ? C414 C413 H41F 109.4 . . ? C412 C413 H41F 109.4 . . ? H41E C413 H41F 108.0 . . ? C413 C414 H41E 109.5 . . ? C413 C414 H41F 109.5 . . ? H41E C414 H41F 109.5 . . ? C413 C414 H41G 109.5 . . ? H41E C414 H41G 109.5 . . ? H41F C414 H41G 109.5 . . ? C422 C421 N4 114.5(2) . . ? C422 C421 H42A 108.6 . . ? N4 C421 H42A 108.6 . . ? C422 C421 H42B 108.6 . . ? N4 C421 H42B 108.6 . . ? H42A C421 H42B 107.6 . . ? C423 C422 C421 112.0(2) . . ? C423 C422 H42C 109.2 . . ? C421 C422 H42C 109.2 . . ? C423 C422 H42D 109.2 . . ? C421 C422 H42D 109.2 . . ? H42C C422 H42D 107.9 . . ? C422 C423 C424 111.6(2) . . ? C422 C423 H42E 109.3 . . ? C424 C423 H42E 109.3 . . ? C422 C423 H42F 109.3 . . ? C424 C423 H42F 109.3 . . ? H42E C423 H42F 108.0 . . ? C423 C424 H42G 109.5 . . ? C423 C424 H42H 109.5 . . ? H42G C424 H42H 109.5 . . ? C423 C424 H42I 109.5 . . ? H42G C424 H42I 109.5 . . ? H42H C424 H42I 109.5 . . ? C432 C431 N4 115.33(19) . . ? C432 C431 H43A 108.4 . . ? N4 C431 H43A 108.4 . . ? C432 C431 H43B 108.4 . . ? N4 C431 H43B 108.4 . . ? H43A C431 H43B 107.5 . . ? C431 C432 C433 111.4(2) . . ? C431 C432 H43C 109.4 . . ? C433 C432 H43C 109.4 . . ? C431 C432 H43D 109.4 . . ? C433 C432 H43D 109.4 . . ? H43C C432 H43D 108.0 . . ? C434 C433 C432 111.8(2) . . ? C434 C433 H43E 109.3 . . ? C432 C433 H43E 109.3 . . ? C434 C433 H43F 109.3 . . ? C432 C433 H43F 109.3 . . ? H43E C433 H43F 107.9 . . ? C433 C434 H43G 109.5 . . ? C433 C434 H43H 109.5 . . ? H43G C434 H43H 109.5 . . ? C433 C434 H43I 109.5 . . ? H43G C434 H43I 109.5 . . ? H43H C434 H43I 109.5 . . ? C511 N5 C521 110.00(18) . . ? C511 N5 C531 106.23(18) . . ? C521 N5 C531 111.90(18) . . ? C511 N5 C501 111.43(18) . . ? C521 N5 C501 106.29(17) . . ? C531 N5 C501 111.07(18) . . ? C502 C501 N5 116.0(2) . . ? C502 C501 H50A 108.3 . . ? N5 C501 H50A 108.3 . . ? C502 C501 H50B 108.3 . . ? N5 C501 H50B 108.3 . . ? H50A C501 H50B 107.4 . . ? C501 C502 C503 109.7(2) . . ? C501 C502 H50C 109.7 . . ? C503 C502 H50C 109.7 . . ? C501 C502 H50D 109.7 . . ? C503 C502 H50D 109.7 . . ? H50C C502 H50D 108.2 . . ? C504 C503 C502 112.2(2) . . ? C504 C503 H50E 109.2 . . ? C502 C503 H50E 109.2 . . ? C504 C503 H50F 109.2 . . ? C502 C503 H50F 109.2 . . ? H50E C503 H50F 107.9 . . ? C503 C504 H50G 109.5 . . ? C503 C504 H50H 109.5 . . ? H50G C504 H50H 109.5 . . ? C503 C504 H50I 109.5 . . ? H50G C504 H50I 109.5 . . ? H50H C504 H50I 109.5 . . ? N5 C511 C512 116.0(2) . . ? N5 C511 H51A 108.3 . . ? C512 C511 H51A 108.3 . . ? N5 C511 H51B 108.3 . . ? C512 C511 H51B 108.3 . . ? H51A C511 H51B 107.4 . . ? C511 C512 C513 110.2(2) . . ? C511 C512 H51C 109.6 . . ? C513 C512 H51C 109.6 . . ? C511 C512 H51D 109.6 . . ? C513 C512 H51D 109.6 . . ? H51C C512 H51D 108.1 . . ? C514 C513 C512 111.6(2) . . ? C514 C513 H51E 109.3 . . ? C512 C513 H51E 109.3 . . ? C514 C513 H51F 109.3 . . ? C512 C513 H51F 109.3 . . ? H51E C513 H51F 108.0 . . ? C513 C514 H51G 109.5 . . ? C513 C514 H51H 109.5 . . ? H51G C514 H51H 109.5 . . ? C513 C514 H51I 109.5 . . ? H51G C514 H51I 109.5 . . ? H51H C514 H51I 109.5 . . ? N5 C521 C522 116.26(19) . . ? N5 C521 H52A 108.2 . . ? C522 C521 H52A 108.2 . . ? N5 C521 H52B 108.2 . . ? C522 C521 H52B 108.2 . . ? H52A C521 H52B 107.4 . . ? C521 C522 C523 108.2(2) . . ? C521 C522 H52C 110.1 . . ? C523 C522 H52C 110.1 . . ? C521 C522 H52D 110.1 . . ? C523 C522 H52D 110.1 . . ? H52C C522 H52D 108.4 . . ? C524 C523 C522 112.0(2) . . ? C524 C523 H52E 109.2 . . ? C522 C523 H52E 109.2 . . ? C524 C523 H52F 109.2 . . ? C522 C523 H52F 109.2 . . ? H52E C523 H52F 107.9 . . ? C523 C524 H52G 109.5 . . ? C523 C524 H52H 109.5 . . ? H52G C524 H52H 109.5 . . ? C523 C524 H52I 109.5 . . ? H52G C524 H52I 109.5 . . ? H52H C524 H52I 109.5 . . ? C532 C531 N5 116.6(2) . . ? C532 C531 H53A 108.1 . . ? N5 C531 H53A 108.1 . . ? C532 C531 H53B 108.1 . . ? N5 C531 H53B 108.1 . . ? H53A C531 H53B 107.3 . . ? C531 C532 C533 110.2(2) . . ? C531 C532 H53C 109.6 . . ? C533 C532 H53C 109.6 . . ? C531 C532 H53D 109.6 . . ? C533 C532 H53D 109.6 . . ? H53C C532 H53D 108.1 . . ? C534 C533 C532 113.1(2) . . ? C534 C533 H53E 109.0 . . ? C532 C533 H53E 109.0 . . ? C534 C533 H53F 109.0 . . ? C532 C533 H53F 109.0 . . ? H53E C533 H53F 107.8 . . ? C533 C534 H53G 109.5 . . ? C533 C534 H53H 109.5 . . ? H53G C534 H53H 109.5 . . ? C533 C534 H53I 109.5 . . ? H53G C534 H53I 109.5 . . ? H53H C534 H53I 109.5 . . ? C621 N6 C601 110.04(19) . . ? C621 N6 C611 110.71(18) . . ? C601 N6 C611 107.95(18) . . ? C621 N6 C631 106.45(18) . . ? C601 N6 C631 111.11(18) . . ? C611 N6 C631 110.60(19) . . ? N6 C601 C602 114.05(19) . . ? N6 C601 H60A 108.7 . . ? C602 C601 H60A 108.7 . . ? N6 C601 H60B 108.7 . . ? C602 C601 H60B 108.7 . . ? H60A C601 H60B 107.6 . . ? C601 C602 C603 111.2(2) . . ? C601 C602 H60C 109.4 . . ? C603 C602 H60C 109.4 . . ? C601 C602 H60D 109.4 . . ? C603 C602 H60D 109.4 . . ? H60C C602 H60D 108.0 . . ? C604 C603 C602 113.5(2) . . ? C604 C603 H60E 108.9 . . ? C602 C603 H60E 108.9 . . ? C604 C603 H60F 108.9 . . ? C602 C603 H60F 108.9 . . ? H60E C603 H60F 107.7 . . ? C603 C604 H60G 109.5 . . ? C603 C604 H60H 109.5 . . ? H60G C604 H60H 109.5 . . ? C603 C604 H60I 109.5 . . ? H60G C604 H60I 109.5 . . ? H60H C604 H60I 109.5 . . ? C612 C611 N6 115.5(2) . . ? C612 C611 H61A 108.4 . . ? N6 C611 H61A 108.4 . . ? C612 C611 H61B 108.4 . . ? N6 C611 H61B 108.4 . . ? H61A C611 H61B 107.5 . . ? C611 C612 C613 110.8(2) . . ? C611 C612 H61C 109.5 . . ? C613 C612 H61C 109.5 . . ? C611 C612 H61D 109.5 . . ? C613 C612 H61D 109.5 . . ? H61C C612 H61D 108.1 . . ? C614 C613 C612 113.4(2) . . ? C614 C613 H61E 108.9 . . ? C612 C613 H61E 108.9 . . ? C614 C613 H61F 108.9 . . ? C612 C613 H61F 108.9 . . ? H61E C613 H61F 107.7 . . ? C613 C614 H61G 109.5 . . ? C613 C614 H61H 109.5 . . ? H61G C614 H61H 109.5 . . ? C613 C614 H61I 109.5 . . ? H61G C614 H61I 109.5 . . ? H61H C614 H61I 109.5 . . ? N6 C621 C622 115.0(2) . . ? N6 C621 H62A 108.5 . . ? C622 C621 H62A 108.5 . . ? N6 C621 H62B 108.5 . . ? C622 C621 H62B 108.5 . . ? H62A C621 H62B 107.5 . . ? C623 C622 C621 110.1(2) . . ? C623 C622 H62C 109.6 . . ? C621 C622 H62C 109.6 . . ? C623 C622 H62D 109.6 . . ? C621 C622 H62D 109.6 . . ? H62C C622 H62D 108.2 . . ? C622 C623 C624 110.7(3) . . ? C622 C623 H62E 109.5 . . ? C624 C623 H62E 109.5 . . ? C622 C623 H62F 109.5 . . ? C624 C623 H62F 109.5 . . ? H62E C623 H62F 108.1 . . ? C623 C624 H62G 109.5 . . ? C623 C624 H62H 109.5 . . ? H62G C624 H62H 109.5 . . ? C623 C624 H62I 109.5 . . ? H62G C624 H62I 109.5 . . ? H62H C624 H62I 109.5 . . ? C632 C631 N6 117.7(2) . . ? C632 C631 H63A 107.9 . . ? N6 C631 H63A 107.9 . . ? C632 C631 H63B 107.9 . . ? N6 C631 H63B 107.9 . . ? H63A C631 H63B 107.2 . . ? C633 C632 C631 118.8(2) . . ? C633 C632 H63C 107.6 . . ? C631 C632 H63C 107.6 . . ? C633 C632 H63D 107.6 . . ? C631 C632 H63D 107.6 . . ? H63C C632 H63D 107.1 . . ? C632 C633 C634 111.8(2) . . ? C632 C633 H63E 109.3 . . ? C634 C633 H63E 109.3 . . ? C632 C633 H63F 109.3 . . ? C634 C633 H63F 109.3 . . ? H63E C633 H63F 107.9 . . ? C633 C634 H63G 109.5 . . ? C633 C634 H63H 109.5 . . ? H63G C634 H63H 109.5 . . ? C633 C634 H63I 109.5 . . ? H63G C634 H63I 109.5 . . ? H63H C634 H63I 109.5 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.119 _refine_diff_density_min -0.820 _refine_diff_density_rms 0.092