# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Matthias Driess' _publ_contact_author_email MATTHIAS.DRIESS@TU-BERLIN.DE _publ_section_title ; Activation of C-H Bonds Mediated by Mo?Mo Moieties in Heterobimetallic Zn/O/Mo Clusters ; loop_ _publ_author_name 'Matthias Driess' 'Yilmaz Akso' 'Laurence J. Gregoriades' 'Jian-Gong Ma.' 'Joachim Sauer' # Attachment '1.CIF.txt' data_1 _database_code_depnum_ccdc_archive 'CCDC 714288' _audit_creation_method ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H109 Mo2 O7 Zn6' _chemical_formula_weight 1370.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6661(5) _cell_length_b 15.6084(5) _cell_length_c 18.5870(8) _cell_angle_alpha 110.492(4) _cell_angle_beta 99.111(4) _cell_angle_gamma 90.256(3) _cell_volume 3123.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6177 _cell_measurement_theta_min 2.9465 _cell_measurement_theta_max 28.7965 _exptl_crystal_description plate _exptl_crystal_colour violet _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1422 _exptl_absorpt_coefficient_mu 2.689 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.447 _exptl_absorpt_correction_T_max 0.830 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur S Sapphire' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21766 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_sigmaI/netI 0.1520 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10982 _reflns_number_gt 5617 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^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 10982 _refine_ls_number_parameters 599 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0954 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.0904 _refine_ls_wR_factor_gt 0.0833 _refine_ls_goodness_of_fit_ref 0.881 _refine_ls_restrained_S_all 0.882 _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 0.80988(4) 0.32385(3) 0.19557(3) 0.02778(15) Uani 1 1 d . . . Mo2 Mo 0.84873(4) 0.47793(3) 0.24490(3) 0.02666(15) Uani 1 1 d . . . Zn1 Zn 0.57296(5) 0.28948(4) 0.15716(5) 0.0405(2) Uani 1 1 d . . . Zn2 Zn 0.75095(6) 0.12559(4) 0.11394(5) 0.0459(2) Uani 1 1 d . . . Zn3 Zn 0.96495(6) 0.25863(5) 0.09038(5) 0.0479(2) Uani 1 1 d . . . Zn4 Zn 0.73743(6) 0.67077(4) 0.27660(5) 0.0361(2) Uani 1 1 d . . . Zn5 Zn 0.95802(6) 0.66884(4) 0.38952(5) 0.0374(2) Uani 1 1 d . . . Zn6 Zn 0.97637(6) 0.64693(5) 0.21985(5) 0.0435(2) Uani 1 1 d . . . O1 O 0.6940(3) 0.2216(2) 0.2133(2) 0.0338(10) Uani 1 1 d . . . O2 O 0.9129(3) 0.2018(2) 0.1672(2) 0.0334(10) Uani 1 1 d . . . O3 O 0.7163(3) 0.2341(2) 0.0805(3) 0.0447(12) Uani 1 1 d . . . O4 O 0.8128(3) 0.5774(2) 0.1863(2) 0.0314(10) Uani 1 1 d . . . O5 O 0.8005(3) 0.5944(2) 0.3471(2) 0.0304(10) Uani 1 1 d . . . O6 O 1.0127(3) 0.5723(2) 0.2932(2) 0.0281(10) Uani 1 1 d . . . C1 C 0.8964(4) 0.3865(3) 0.3199(3) 0.0333(16) Uani 1 1 d . . . H1A H 0.8679 0.4128 0.3695 0.040 Uiso 1 1 calc R . . H1B H 0.9810 0.3838 0.3302 0.040 Uiso 1 1 calc R . . H1C H 0.8601 0.3245 0.2917 0.040 Uiso 1 1 calc R . . C2 C 0.9265(5) 0.3939(4) 0.1494(4) 0.0334(16) Uani 1 1 d D . . H2A H 0.908(4) 0.401(3) 0.0986(14) 0.040 Uiso 1 1 d D . . H2B H 1.0097(13) 0.411(3) 0.161(3) 0.040 Uiso 1 1 d D . . C3 C 0.6719(5) 0.4196(4) 0.2047(4) 0.0281(15) Uani 1 1 d D . . H3B H 0.632(4) 0.434(3) 0.2494(18) 0.034 Uiso 1 1 d D . . H3A H 0.624(3) 0.426(3) 0.1589(17) 0.034 Uiso 1 1 d D . . C4 C 0.4065(5) 0.2576(4) 0.1174(4) 0.053(2) Uani 1 1 d . . . H4A H 0.3912 0.1912 0.1015 0.064 Uiso 1 1 calc R . . H4B H 0.3833 0.2765 0.0724 0.064 Uiso 1 1 calc R . . H4C H 0.3618 0.2891 0.1584 0.064 Uiso 1 1 calc R . . C5 C 0.7342(6) -0.0067(4) 0.0745(5) 0.074(3) Uani 1 1 d . . . H5A H 0.6713 -0.0278 0.0294 0.089 Uiso 1 1 calc R . . H5B H 0.7157 -0.0279 0.1154 0.089 Uiso 1 1 calc R . . H5C H 0.8071 -0.0314 0.0588 0.089 Uiso 1 1 calc R . . C6 C 1.0372(5) 0.1918(4) 0.0012(4) 0.064(2) Uani 1 1 d . . . H6A H 1.1220 0.2012 0.0160 0.077 Uiso 1 1 calc R . . H6B H 1.0117 0.2143 -0.0415 0.077 Uiso 1 1 calc R . . H6C H 1.0143 0.1263 -0.0160 0.077 Uiso 1 1 calc R . . O7 O 0.8980(3) 0.7347(2) 0.3124(2) 0.0364(11) Uani 1 1 d . . . C7 C 0.5719(5) 0.6932(4) 0.2652(4) 0.057(2) Uani 1 1 d . . . H7A H 0.5487 0.7159 0.3167 0.068 Uiso 1 1 calc R . . H7B H 0.5264 0.6360 0.2328 0.068 Uiso 1 1 calc R . . H7C H 0.5576 0.7390 0.2403 0.068 Uiso 1 1 calc R . . C8 C 1.0588(5) 0.7264(4) 0.4892(4) 0.062(2) Uani 1 1 d . . . H8A H 1.0126 0.7620 0.5278 0.075 Uiso 1 1 calc R . . H8B H 1.1184 0.7673 0.4839 0.075 Uiso 1 1 calc R . . H8C H 1.0964 0.6791 0.5063 0.075 Uiso 1 1 calc R . . C9 C 1.0771(5) 0.7076(4) 0.1734(4) 0.056(2) Uani 1 1 d . . . H9A H 1.1459 0.7377 0.2121 0.068 Uiso 1 1 calc R . . H9B H 1.0339 0.7533 0.1573 0.068 Uiso 1 1 calc R . . H9C H 1.1013 0.6617 0.1280 0.068 Uiso 1 1 calc R . . C10 C 0.9720(5) 0.1647(4) 0.2218(4) 0.054(2) Uani 1 1 d . . . H10A H 0.9323 0.1046 0.2122 0.065 Uiso 1 1 calc R . . H10B H 0.9631 0.2055 0.2747 0.065 Uiso 1 1 calc R . . C11 C 1.1006(5) 0.1512(4) 0.2212(4) 0.0442(19) Uani 1 1 d . . . C12 C 1.1671(5) 0.2449(4) 0.2421(4) 0.060(2) Uani 1 1 d . . . H12A H 1.1453 0.2687 0.1999 0.072 Uiso 1 1 calc R . . H12B H 1.2510 0.2373 0.2492 0.072 Uiso 1 1 calc R . . H12C H 1.1472 0.2880 0.2905 0.072 Uiso 1 1 calc R . . C13 C 1.1233(6) 0.0869(4) 0.1424(5) 0.073(3) Uani 1 1 d . . . H13A H 1.0871 0.0258 0.1313 0.088 Uiso 1 1 calc R . . H13B H 1.2073 0.0830 0.1435 0.088 Uiso 1 1 calc R . . H13C H 1.0900 0.1104 0.1018 0.088 Uiso 1 1 calc R . . C14 C 1.1440(6) 0.1117(5) 0.2835(5) 0.078(3) Uani 1 1 d . . . H14A H 1.1290 0.1532 0.3341 0.093 Uiso 1 1 calc R . . H14B H 1.2278 0.1044 0.2861 0.093 Uiso 1 1 calc R . . H14C H 1.1033 0.0518 0.2708 0.093 Uiso 1 1 calc R . . C15 C 0.7030(5) 0.1947(4) 0.2802(4) 0.0495(19) Uani 1 1 d . . . H15A H 0.7580 0.2393 0.3233 0.059 Uiso 1 1 calc R . . H15B H 0.7371 0.1343 0.2675 0.059 Uiso 1 1 calc R . . C16 C 0.5902(5) 0.1881(4) 0.3089(4) 0.0406(17) Uani 1 1 d . . . C17 C 0.5064(5) 0.1149(5) 0.2469(5) 0.072(2) Uani 1 1 d . . . H17A H 0.4897 0.1307 0.1999 0.086 Uiso 1 1 calc R . . H17B H 0.4339 0.1111 0.2663 0.086 Uiso 1 1 calc R . . H17C H 0.5414 0.0556 0.2343 0.086 Uiso 1 1 calc R . . C18 C 0.6216(5) 0.1624(5) 0.3807(4) 0.065(2) Uani 1 1 d . . . H18A H 0.6566 0.1031 0.3665 0.078 Uiso 1 1 calc R . . H18B H 0.5513 0.1583 0.4022 0.078 Uiso 1 1 calc R . . H18C H 0.6774 0.2093 0.4197 0.078 Uiso 1 1 calc R . . C19 C 0.5387(7) 0.2803(5) 0.3326(5) 0.085(3) Uani 1 1 d . . . H19A H 0.5971 0.3267 0.3696 0.085 Uiso 1 1 calc R . . H19B H 0.4712 0.2776 0.3573 0.085 Uiso 1 1 calc R . . H19C H 0.5142 0.2966 0.2864 0.085 Uiso 1 1 calc R . . C20 C 0.6913(6) 0.2602(5) 0.0137(4) 0.060(2) Uani 1 1 d . . . H20A H 0.7639 0.2870 0.0065 0.072 Uiso 1 1 calc R . . H20B H 0.6353 0.3087 0.0238 0.072 Uiso 1 1 calc R . . C21 C 0.6413(6) 0.1823(4) -0.0625(4) 0.0464(18) Uani 1 1 d . . . C22 C 0.6104(7) 0.2293(5) -0.1232(5) 0.092(3) Uani 1 1 d . . . H22A H 0.6810 0.2594 -0.1283 0.092 Uiso 1 1 calc R . . H22B H 0.5537 0.2750 -0.1061 0.092 Uiso 1 1 calc R . . H22C H 0.5770 0.1831 -0.1738 0.092 Uiso 1 1 calc R . . C23 C 0.7289(6) 0.1191(5) -0.0901(5) 0.092(3) Uani 1 1 d . . . H23A H 0.7437 0.0812 -0.0577 0.092 Uiso 1 1 calc R . . H23B H 0.8010 0.1537 -0.0869 0.092 Uiso 1 1 calc R . . H23C H 0.7012 0.0797 -0.1444 0.092 Uiso 1 1 calc R . . C24 C 0.5332(6) 0.1386(5) -0.0560(5) 0.096(3) Uani 1 1 d . . . H24A H 0.4914 0.1029 -0.1082 0.096 Uiso 1 1 calc R . . H24B H 0.4842 0.1858 -0.0289 0.096 Uiso 1 1 calc R . . H24C H 0.5523 0.0978 -0.0265 0.115 Uiso 1 1 calc R . . C25 C 0.7341(5) 0.5472(4) 0.1123(3) 0.0301(15) Uani 1 1 d . . . H25A H 0.6540 0.5581 0.1234 0.036 Uiso 1 1 calc R . . H25B H 0.7383 0.4801 0.0877 0.036 Uiso 1 1 calc R . . C26 C 0.7519(5) 0.5898(4) 0.0533(4) 0.0344(16) Uani 1 1 d . . . C27 C 0.6474(5) 0.5545(4) -0.0131(4) 0.0538(19) Uani 1 1 d . . . H27A H 0.6460 0.4875 -0.0363 0.065 Uiso 1 1 calc R . . H27B H 0.6542 0.5810 -0.0530 0.065 Uiso 1 1 calc R . . H27C H 0.5754 0.5724 0.0075 0.065 Uiso 1 1 calc R . . C28 C 0.8622(5) 0.5597(4) 0.0187(4) 0.053(2) Uani 1 1 d . . . H28A H 0.9300 0.5771 0.0606 0.064 Uiso 1 1 calc R . . H28B H 0.8711 0.5896 -0.0186 0.064 Uiso 1 1 calc R . . H28C H 0.8561 0.4930 -0.0080 0.064 Uiso 1 1 calc R . . C29 C 0.7544(5) 0.6941(4) 0.0885(4) 0.0485(19) Uani 1 1 d . . . H29A H 0.6857 0.7122 0.1132 0.058 Uiso 1 1 calc R . . H29B H 0.7540 0.7197 0.0472 0.058 Uiso 1 1 calc R . . H29C H 0.8249 0.7174 0.1276 0.058 Uiso 1 1 calc R . . C30 C 0.7124(4) 0.5675(4) 0.3839(4) 0.0349(16) Uani 1 1 d . . . H30A H 0.7128 0.5004 0.3714 0.042 Uiso 1 1 calc R . . H30B H 0.6353 0.5802 0.3600 0.042 Uiso 1 1 calc R . . C31 C 0.7250(5) 0.6137(4) 0.4718(4) 0.0412(17) Uani 1 1 d . . . C32 C 0.8303(5) 0.5832(4) 0.5127(4) 0.056(2) Uani 1 1 d . . . H32A H 0.8208 0.5171 0.5013 0.067 Uiso 1 1 calc R . . H32B H 0.8386 0.6159 0.5690 0.067 Uiso 1 1 calc R . . H32C H 0.8999 0.5969 0.4942 0.067 Uiso 1 1 calc R . . C33 C 0.6155(5) 0.5805(4) 0.4930(4) 0.057(2) Uani 1 1 d . . . H33A H 0.5467 0.6032 0.4694 0.068 Uiso 1 1 calc R . . H33B H 0.6208 0.6037 0.5498 0.068 Uiso 1 1 calc R . . H33C H 0.6089 0.5133 0.4734 0.068 Uiso 1 1 calc R . . C34 C 0.7258(6) 0.7198(4) 0.4969(4) 0.059(2) Uani 1 1 d . . . H34A H 0.7986 0.7435 0.4887 0.071 Uiso 1 1 calc R . . H34B H 0.7193 0.7464 0.5522 0.071 Uiso 1 1 calc R . . H34C H 0.6599 0.7364 0.4657 0.071 Uiso 1 1 calc R . . C35 C 1.1167(4) 0.5302(4) 0.3159(4) 0.0369(17) Uani 1 1 d . . . H35A H 1.1040 0.4631 0.2887 0.044 Uiso 1 1 calc R . . H35B H 1.1252 0.5423 0.3725 0.044 Uiso 1 1 calc R . . C36 C 1.2311(5) 0.5607(4) 0.2999(4) 0.0395(17) Uani 1 1 d . . . C37 C 1.2565(5) 0.6638(4) 0.3400(4) 0.052(2) Uani 1 1 d . . . H37A H 1.1935 0.6957 0.3209 0.062 Uiso 1 1 calc R . . H37B H 1.3301 0.6819 0.3286 0.062 Uiso 1 1 calc R . . H37C H 1.2622 0.6801 0.3965 0.062 Uiso 1 1 calc R . . C38 C 1.2333(5) 0.5290(4) 0.2127(4) 0.059(2) Uani 1 1 d . . . H38A H 1.2257 0.4619 0.1905 0.071 Uiso 1 1 calc R . . H38B H 1.3071 0.5509 0.2042 0.071 Uiso 1 1 calc R . . H38C H 1.1686 0.5538 0.1873 0.071 Uiso 1 1 calc R . . C39 C 1.3258(5) 0.5118(4) 0.3350(5) 0.070(2) Uani 1 1 d . . . H39A H 1.3310 0.5340 0.3917 0.083 Uiso 1 1 calc R . . H39B H 1.4008 0.5247 0.3221 0.083 Uiso 1 1 calc R . . H39C H 1.3062 0.4456 0.3134 0.083 Uiso 1 1 calc R . . C40 C 0.9428(6) 0.8302(4) 0.3381(5) 0.073(3) Uani 1 1 d . . . H40A H 0.9902 0.8351 0.2999 0.088 Uiso 1 1 calc R . . H40B H 0.9963 0.8437 0.3883 0.088 Uiso 1 1 calc R . . C41 C 0.8609(7) 0.9027(4) 0.3489(5) 0.065(2) Uani 1 1 d . . . C42 C 0.7797(8) 0.8940(5) 0.2745(5) 0.096(3) Uani 1 1 d . . . H42A H 0.8252 0.8899 0.2336 0.096 Uiso 1 1 calc R . . H42B H 0.7333 0.9478 0.2834 0.096 Uiso 1 1 calc R . . H42C H 0.7278 0.8385 0.2583 0.096 Uiso 1 1 calc R . . C43 C 0.9321(7) 0.9943(4) 0.3799(5) 0.086(3) Uani 1 1 d . . . H43A H 0.9878 0.9979 0.4265 0.086 Uiso 1 1 calc R . . H43B H 0.8800 1.0444 0.3934 0.086 Uiso 1 1 calc R . . H43C H 0.9743 0.9993 0.3399 0.086 Uiso 1 1 calc R . . C44 C 0.7858(7) 0.9000(5) 0.4094(5) 0.092(3) Uani 1 1 d . . . H44A H 0.7328 0.8448 0.3875 0.092 Uiso 1 1 calc R . . H44B H 0.7405 0.9545 0.4227 0.092 Uiso 1 1 calc R . . H44C H 0.8364 0.8990 0.4565 0.092 Uiso 1 1 calc R . . C45 C 0.6963(11) 1.0831(7) 0.6470(8) 0.178(6) Uani 1 1 d . . . H45A H 0.7628 1.0919 0.6234 0.178 Uiso 1 1 calc R . . H45B H 0.7206 1.0528 0.6845 0.178 Uiso 1 1 calc R . . H45C H 0.6676 1.1428 0.6738 0.178 Uiso 1 1 calc R . . C46 C 0.6136(11) 1.0323(13) 0.5925(10) 0.231(9) Uani 1 1 d DU . . H46A H 0.5606 1.0200 0.6249 0.278 Uiso 1 1 calc R . . H46B H 0.6531 0.9747 0.5734 0.278 Uiso 1 1 calc R . . C47 C 0.5379(9) 1.0247(10) 0.5288(7) 0.144(5) Uani 1 1 d D . . H47A H 0.4917 1.0778 0.5505 0.173 Uiso 1 1 calc R . . H47B H 0.5894 1.0462 0.5002 0.173 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0215(3) 0.0320(3) 0.0282(4) 0.0092(3) 0.0033(3) -0.0013(2) Mo2 0.0221(3) 0.0309(3) 0.0269(4) 0.0105(3) 0.0036(3) -0.0009(2) Zn1 0.0258(4) 0.0448(4) 0.0477(6) 0.0146(4) 0.0011(4) -0.0054(3) Zn2 0.0347(4) 0.0342(4) 0.0571(7) 0.0028(4) 0.0057(4) -0.0039(3) Zn3 0.0455(5) 0.0489(5) 0.0456(6) 0.0095(4) 0.0141(4) 0.0017(4) Zn4 0.0302(4) 0.0414(4) 0.0408(6) 0.0183(4) 0.0087(4) 0.0057(3) Zn5 0.0348(4) 0.0397(4) 0.0341(5) 0.0101(4) 0.0024(4) -0.0058(3) Zn6 0.0363(4) 0.0548(5) 0.0450(6) 0.0242(4) 0.0078(4) -0.0027(4) O1 0.025(2) 0.039(2) 0.038(3) 0.015(2) 0.002(2) -0.0059(18) O2 0.029(2) 0.032(2) 0.041(3) 0.017(2) 0.000(2) 0.0024(18) O3 0.051(3) 0.043(2) 0.035(3) 0.012(2) -0.004(2) -0.004(2) O4 0.027(2) 0.039(2) 0.027(3) 0.011(2) 0.004(2) -0.0004(18) O5 0.028(2) 0.035(2) 0.030(3) 0.014(2) 0.006(2) -0.0037(17) O6 0.021(2) 0.030(2) 0.033(3) 0.015(2) -0.001(2) -0.0042(17) C1 0.030(3) 0.039(3) 0.019(4) -0.003(3) 0.000(3) -0.006(3) C2 0.026(3) 0.042(4) 0.031(5) 0.016(3) -0.003(3) -0.004(3) C3 0.026(3) 0.037(3) 0.025(4) 0.013(3) 0.009(3) 0.000(3) C4 0.037(4) 0.069(5) 0.057(6) 0.028(4) 0.002(4) -0.003(3) C5 0.061(5) 0.037(4) 0.105(8) 0.000(4) 0.019(5) -0.011(3) C6 0.059(5) 0.083(5) 0.052(6) 0.019(4) 0.021(4) 0.017(4) O7 0.039(2) 0.028(2) 0.045(3) 0.015(2) 0.009(2) -0.0024(18) C7 0.037(4) 0.083(5) 0.064(6) 0.042(5) 0.009(4) 0.012(4) C8 0.051(4) 0.078(5) 0.045(6) 0.009(4) 0.001(4) -0.008(4) C9 0.039(4) 0.083(5) 0.061(6) 0.047(5) 0.001(4) -0.009(4) C10 0.044(4) 0.046(4) 0.065(6) 0.006(4) 0.021(4) -0.007(3) C11 0.036(4) 0.040(4) 0.064(6) 0.025(4) 0.012(4) 0.009(3) C12 0.036(4) 0.072(5) 0.076(7) 0.035(5) 0.004(4) 0.008(4) C13 0.066(5) 0.060(5) 0.081(7) 0.012(5) 0.009(5) 0.019(4) C14 0.047(5) 0.080(5) 0.126(9) 0.058(6) 0.018(5) 0.014(4) C15 0.045(4) 0.058(4) 0.048(6) 0.026(4) -0.001(4) -0.011(3) C16 0.033(4) 0.041(4) 0.053(5) 0.022(4) 0.012(4) -0.002(3) C17 0.055(5) 0.087(5) 0.072(7) 0.033(5) 0.002(5) -0.030(4) C18 0.045(4) 0.084(5) 0.081(7) 0.048(5) 0.012(5) -0.011(4) C19 0.101(6) 0.092(6) 0.084(8) 0.040(5) 0.055(6) 0.048(5) C20 0.058(5) 0.080(5) 0.045(6) 0.029(5) 0.004(4) 0.004(4) C21 0.045(4) 0.060(4) 0.024(5) 0.003(4) 0.005(4) 0.006(4) C22 0.091(6) 0.116(7) 0.048(7) 0.012(6) -0.011(5) 0.005(5) C23 0.089(6) 0.085(6) 0.070(7) -0.014(5) 0.018(6) 0.016(5) C24 0.081(6) 0.134(7) 0.043(6) 0.003(6) -0.005(5) -0.053(5) C25 0.025(3) 0.038(3) 0.024(4) 0.009(3) -0.004(3) 0.003(3) C26 0.032(3) 0.045(4) 0.030(5) 0.016(3) 0.009(3) 0.003(3) C27 0.056(4) 0.064(4) 0.045(5) 0.027(4) 0.000(4) 0.000(4) C28 0.052(4) 0.068(5) 0.049(6) 0.030(4) 0.015(4) 0.007(4) C29 0.048(4) 0.063(4) 0.049(5) 0.036(4) 0.012(4) 0.006(3) C30 0.023(3) 0.045(4) 0.044(5) 0.023(4) 0.012(3) 0.002(3) C31 0.036(4) 0.051(4) 0.032(5) 0.011(4) 0.007(4) 0.001(3) C32 0.057(5) 0.078(5) 0.038(5) 0.030(4) 0.000(4) -0.008(4) C33 0.062(5) 0.079(5) 0.032(5) 0.020(4) 0.014(4) -0.007(4) C34 0.060(5) 0.068(5) 0.041(5) 0.004(4) 0.022(4) 0.004(4) C35 0.036(4) 0.033(3) 0.049(5) 0.024(3) 0.009(4) 0.003(3) C36 0.026(3) 0.054(4) 0.034(5) 0.011(4) 0.002(3) -0.008(3) C37 0.034(4) 0.057(4) 0.067(6) 0.028(4) 0.007(4) -0.005(3) C38 0.046(4) 0.077(5) 0.049(6) 0.015(4) 0.010(4) -0.013(4) C39 0.037(4) 0.082(5) 0.098(8) 0.046(5) 0.004(5) 0.006(4) C40 0.070(5) 0.038(4) 0.109(8) 0.021(5) 0.020(5) -0.005(4) C41 0.082(6) 0.031(4) 0.077(7) 0.015(4) 0.015(6) 0.000(4) C42 0.159(9) 0.048(5) 0.081(8) 0.032(5) 0.004(7) 0.005(5) C43 0.120(7) 0.036(4) 0.105(8) 0.028(5) 0.017(6) -0.009(4) C44 0.115(7) 0.061(5) 0.096(8) 0.012(5) 0.043(7) 0.005(5) C45 0.182(13) 0.107(9) 0.212(18) 0.049(10) -0.039(13) -0.010(9) C46 0.110(12) 0.36(2) 0.22(2) 0.111(19) -0.009(12) -0.006(14) C47 0.079(11) 0.236(17) 0.128(18) 0.079(15) 0.012(8) 0.010(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 C3 2.188(5) . ? Mo1 C2 2.190(6) . ? Mo1 O2 2.206(3) . ? Mo1 O3 2.208(4) . ? Mo1 O1 2.231(4) . ? Mo1 Mo2 2.2682(7) . ? Mo1 Zn1 2.7442(8) . ? Mo1 Zn3 2.8062(9) . ? Mo1 Zn2 2.9520(8) . ? Mo2 C2 2.142(6) . ? Mo2 C3 2.159(5) . ? Mo2 O4 2.196(4) . ? Mo2 O6 2.267(3) . ? Mo2 O5 2.271(3) . ? Mo2 C1 2.334(5) . ? Mo2 Zn4 3.1824(8) . ? Zn1 C4 1.960(5) . ? Zn1 O1 2.128(4) . ? Zn1 C3 2.153(6) . ? Zn1 O3 2.340(4) . ? Zn2 C5 1.931(5) . ? Zn2 O3 2.020(4) . ? Zn2 O2 2.128(4) . ? Zn2 O1 2.135(4) . ? Zn3 C6 1.946(6) . ? Zn3 O2 2.087(4) . ? Zn3 C2 2.098(6) . ? Zn4 C7 1.956(5) . ? Zn4 O7 2.018(4) . ? Zn4 O5 2.115(4) . ? Zn4 O4 2.117(3) . ? Zn4 Zn5 3.0599(10) . ? Zn4 Zn6 3.1124(9) . ? Zn5 C8 1.939(7) . ? Zn5 O5 2.057(3) . ? Zn5 O7 2.078(4) . ? Zn5 O6 2.089(4) . ? Zn5 Zn6 3.0932(11) . ? Zn6 C9 1.975(6) . ? Zn6 O6 2.081(4) . ? Zn6 O4 2.082(3) . ? Zn6 O7 2.128(4) . ? O1 C15 1.434(7) . ? O2 C10 1.426(7) . ? O3 C20 1.427(7) . ? O4 C25 1.448(6) . ? O5 C30 1.456(6) . ? O6 C35 1.457(6) . ? O7 C40 1.462(6) . ? C10 C11 1.517(7) . ? C11 C14 1.516(9) . ? C11 C13 1.522(9) . ? C11 C12 1.545(8) . ? C15 C16 1.512(8) . ? C16 C19 1.509(7) . ? C16 C18 1.514(9) . ? C16 C17 1.517(8) . ? C20 C21 1.532(9) . ? C21 C23 1.450(8) . ? C21 C24 1.473(8) . ? C21 C22 1.547(9) . ? C25 C26 1.507(8) . ? C26 C29 1.525(7) . ? C26 C28 1.532(7) . ? C26 C27 1.535(8) . ? C30 C31 1.520(8) . ? C31 C32 1.508(8) . ? C31 C33 1.534(8) . ? C31 C34 1.556(7) . ? C35 C36 1.522(7) . ? C36 C37 1.523(7) . ? C36 C38 1.525(9) . ? C36 C39 1.534(8) . ? C40 C41 1.465(8) . ? C41 C42 1.510(10) . ? C41 C43 1.526(9) . ? C41 C44 1.542(9) . ? C45 C46 1.306(15) . ? C46 C47 1.329(13) . ? C47 C47 1.28(2) 2_676 ? 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 C3 Mo1 C2 96.9(2) . . ? C3 Mo1 O2 165.39(18) . . ? C2 Mo1 O2 90.99(18) . . ? C3 Mo1 O3 90.20(19) . . ? C2 Mo1 O3 95.4(2) . . ? O2 Mo1 O3 76.79(14) . . ? C3 Mo1 O1 91.32(17) . . ? C2 Mo1 O1 164.68(19) . . ? O2 Mo1 O1 78.39(13) . . ? O3 Mo1 O1 71.57(15) . . ? C3 Mo1 Mo2 57.94(15) . . ? C2 Mo1 Mo2 57.39(16) . . ? O2 Mo1 Mo2 136.18(9) . . ? O3 Mo1 Mo2 130.42(10) . . ? O1 Mo1 Mo2 137.41(9) . . ? C3 Mo1 Zn1 50.24(15) . . ? C2 Mo1 Zn1 129.56(16) . . ? O2 Mo1 Zn1 115.56(9) . . ? O3 Mo1 Zn1 55.13(10) . . ? O1 Mo1 Zn1 49.32(9) . . ? Mo2 Mo1 Zn1 108.17(2) . . ? C3 Mo1 Zn3 133.82(17) . . ? C2 Mo1 Zn3 47.73(16) . . ? O2 Mo1 Zn3 47.35(10) . . ? O3 Mo1 Zn3 69.28(10) . . ? O1 Mo1 Zn3 118.08(9) . . ? Mo2 Mo1 Zn3 104.44(3) . . ? Zn1 Mo1 Zn3 124.29(3) . . ? C3 Mo1 Zn2 119.54(15) . . ? C2 Mo1 Zn2 118.74(16) . . ? O2 Mo1 Zn2 45.96(9) . . ? O3 Mo1 Zn2 43.16(10) . . ? O1 Mo1 Zn2 46.09(10) . . ? Mo2 Mo1 Zn2 173.45(3) . . ? Zn1 Mo1 Zn2 69.75(2) . . ? Zn3 Mo1 Zn2 72.74(2) . . ? C2 Mo2 C3 99.2(2) . . ? C2 Mo2 O4 89.86(19) . . ? C3 Mo2 O4 90.85(18) . . ? C2 Mo2 O6 90.59(19) . . ? C3 Mo2 O6 165.80(16) . . ? O4 Mo2 O6 78.88(13) . . ? C2 Mo2 Mo1 59.47(16) . . ? C3 Mo2 Mo1 59.16(14) . . ? O4 Mo2 Mo1 128.58(10) . . ? O6 Mo2 Mo1 135.04(8) . . ? C2 Mo2 O5 165.41(18) . . ? C3 Mo2 O5 93.06(18) . . ? O4 Mo2 O5 82.10(13) . . ? O6 Mo2 O5 75.96(12) . . ? Mo1 Mo2 O5 134.69(9) . . ? C2 Mo2 C1 94.4(2) . . ? C3 Mo2 C1 93.5(2) . . ? O4 Mo2 C1 173.38(17) . . ? O6 Mo2 C1 95.96(16) . . ? Mo1 Mo2 C1 58.04(13) . . ? O5 Mo2 C1 92.67(16) . . ? C2 Mo2 Zn4 131.34(17) . . ? C3 Mo2 Zn4 85.53(14) . . ? O4 Mo2 Zn4 41.50(9) . . ? O6 Mo2 Zn4 80.28(8) . . ? Mo1 Mo2 Zn4 144.58(3) . . ? O5 Mo2 Zn4 41.59(9) . . ? C1 Mo2 Zn4 133.91(13) . . ? C4 Zn1 O1 128.5(2) . . ? C4 Zn1 C3 131.5(2) . . ? O1 Zn1 C3 95.15(18) . . ? C4 Zn1 O3 122.8(2) . . ? O1 Zn1 O3 70.85(15) . . ? C3 Zn1 O3 87.60(17) . . ? C4 Zn1 Mo1 173.4(2) . . ? O1 Zn1 Mo1 52.67(9) . . ? C3 Zn1 Mo1 51.34(14) . . ? O3 Zn1 Mo1 50.71(10) . . ? C5 Zn2 O3 141.3(3) . . ? C5 Zn2 O2 123.4(2) . . ? O3 Zn2 O2 82.71(15) . . ? C5 Zn2 O1 129.5(2) . . ? O3 Zn2 O1 77.27(16) . . ? O2 Zn2 O1 82.29(14) . . ? C5 Zn2 Mo1 169.7(2) . . ? O3 Zn2 Mo1 48.39(12) . . ? O2 Zn2 Mo1 48.20(9) . . ? O1 Zn2 Mo1 48.85(9) . . ? C6 Zn3 O2 124.5(2) . . ? C6 Zn3 C2 138.3(3) . . ? O2 Zn3 C2 97.1(2) . . ? C6 Zn3 Mo1 164.9(2) . . ? O2 Zn3 Mo1 51.06(9) . . ? C2 Zn3 Mo1 50.56(17) . . ? C7 Zn4 O7 142.8(2) . . ? C7 Zn4 O5 118.1(2) . . ? O7 Zn4 O5 84.33(14) . . ? C7 Zn4 O4 123.0(2) . . ? O7 Zn4 O4 84.39(14) . . ? O5 Zn4 O4 87.76(14) . . ? C7 Zn4 Zn5 146.0(2) . . ? O7 Zn4 Zn5 42.43(11) . . ? O5 Zn4 Zn5 42.09(9) . . ? O4 Zn4 Zn5 87.83(10) . . ? C7 Zn4 Zn6 153.0(2) . . ? O7 Zn4 Zn6 42.71(10) . . ? O5 Zn4 Zn6 86.49(9) . . ? O4 Zn4 Zn6 41.74(10) . . ? Zn5 Zn4 Zn6 60.15(2) . . ? C7 Zn4 Mo2 127.08(19) . . ? O7 Zn4 Mo2 89.97(9) . . ? O5 Zn4 Mo2 45.45(10) . . ? O4 Zn4 Mo2 43.41(10) . . ? Zn5 Zn4 Mo2 64.16(2) . . ? Zn6 Zn4 Mo2 61.741(19) . . ? C8 Zn5 O5 138.1(2) . . ? C8 Zn5 O7 124.8(2) . . ? O5 Zn5 O7 84.31(14) . . ? C8 Zn5 O6 123.4(2) . . ? O5 Zn5 O6 84.69(13) . . ? O7 Zn5 O6 84.74(14) . . ? C8 Zn5 Zn4 149.12(19) . . ? O5 Zn5 Zn4 43.58(10) . . ? O7 Zn5 Zn4 40.92(10) . . ? O6 Zn5 Zn4 85.98(10) . . ? C8 Zn5 Zn6 133.9(2) . . ? O5 Zn5 Zn6 88.00(11) . . ? O7 Zn5 Zn6 43.29(10) . . ? O6 Zn5 Zn6 42.02(10) . . ? Zn4 Zn5 Zn6 60.77(2) . . ? C9 Zn6 O6 132.5(2) . . ? C9 Zn6 O4 136.4(2) . . ? O6 Zn6 O4 85.84(14) . . ? C9 Zn6 O7 116.3(2) . . ? O6 Zn6 O7 83.69(14) . . ? O4 Zn6 O7 82.57(14) . . ? C9 Zn6 Zn5 133.5(2) . . ? O6 Zn6 Zn5 42.20(10) . . ? O4 Zn6 Zn5 87.56(11) . . ? O7 Zn6 Zn5 42.05(10) . . ? C9 Zn6 Zn4 138.95(18) . . ? O6 Zn6 Zn4 84.74(9) . . ? O4 Zn6 Zn4 42.61(10) . . ? O7 Zn6 Zn4 40.02(10) . . ? Zn5 Zn6 Zn4 59.09(2) . . ? C15 O1 Zn1 136.5(3) . . ? C15 O1 Zn2 115.4(3) . . ? Zn1 O1 Zn2 99.85(18) . . ? C15 O1 Mo1 127.3(4) . . ? Zn1 O1 Mo1 78.01(12) . . ? Zn2 O1 Mo1 85.07(13) . . ? C10 O2 Zn3 134.6(3) . . ? C10 O2 Zn2 109.0(3) . . ? Zn3 O2 Zn2 108.34(19) . . ? C10 O2 Mo1 125.8(4) . . ? Zn3 O2 Mo1 81.59(13) . . ? Zn2 O2 Mo1 85.84(12) . . ? C20 O3 Zn2 142.9(4) . . ? C20 O3 Mo1 124.6(4) . . ? Zn2 O3 Mo1 88.45(17) . . ? C20 O3 Zn1 107.7(4) . . ? Zn2 O3 Zn1 96.55(17) . . ? Mo1 O3 Zn1 74.16(13) . . ? C25 O4 Zn6 131.1(3) . . ? C25 O4 Zn4 112.0(3) . . ? Zn6 O4 Zn4 95.65(15) . . ? C25 O4 Mo2 117.6(3) . . ? Zn6 O4 Mo2 98.04(15) . . ? Zn4 O4 Mo2 95.09(15) . . ? C30 O5 Zn5 133.5(3) . . ? C30 O5 Zn4 113.9(3) . . ? Zn5 O5 Zn4 94.33(14) . . ? C30 O5 Mo2 113.8(3) . . ? Zn5 O5 Mo2 99.95(14) . . ? Zn4 O5 Mo2 92.96(15) . . ? C35 O6 Zn6 132.7(3) . . ? C35 O6 Zn5 111.8(3) . . ? Zn6 O6 Zn5 95.78(13) . . ? C35 O6 Mo2 115.5(3) . . ? Zn6 O6 Mo2 95.89(14) . . ? Zn5 O6 Mo2 99.14(13) . . ? Zn3 C2 Mo2 143.3(3) . . ? Zn3 C2 Mo1 81.7(2) . . ? Mo2 C2 Mo1 63.14(18) . . ? Zn1 C3 Mo2 141.3(3) . . ? Zn1 C3 Mo1 78.42(18) . . ? Mo2 C3 Mo1 62.90(14) . . ? C40 O7 Zn4 134.2(3) . . ? C40 O7 Zn5 113.9(4) . . ? Zn4 O7 Zn5 96.65(15) . . ? C40 O7 Zn6 112.5(4) . . ? Zn4 O7 Zn6 97.27(16) . . ? Zn5 O7 Zn6 94.66(13) . . ? O2 C10 C11 117.1(6) . . ? C14 C11 C10 107.4(6) . . ? C14 C11 C13 109.8(5) . . ? C10 C11 C13 112.1(6) . . ? C14 C11 C12 108.5(6) . . ? C10 C11 C12 109.6(4) . . ? C13 C11 C12 109.4(6) . . ? O1 C15 C16 115.6(5) . . ? C19 C16 C15 109.9(5) . . ? C19 C16 C18 108.4(6) . . ? C15 C16 C18 106.2(5) . . ? C19 C16 C17 111.7(6) . . ? C15 C16 C17 110.3(6) . . ? C18 C16 C17 110.2(6) . . ? O3 C20 C21 115.1(6) . . ? C23 C21 C24 114.3(6) . . ? C23 C21 C20 111.3(6) . . ? C24 C21 C20 111.5(6) . . ? C23 C21 C22 106.1(6) . . ? C24 C21 C22 107.9(6) . . ? C20 C21 C22 105.1(6) . . ? O4 C25 C26 118.2(5) . . ? C25 C26 C29 111.0(5) . . ? C25 C26 C28 112.2(5) . . ? C29 C26 C28 110.4(5) . . ? C25 C26 C27 106.1(5) . . ? C29 C26 C27 109.2(5) . . ? C28 C26 C27 107.7(5) . . ? O5 C30 C31 116.4(5) . . ? C32 C31 C30 111.0(5) . . ? C32 C31 C33 108.8(5) . . ? C30 C31 C33 105.1(5) . . ? C32 C31 C34 112.2(5) . . ? C30 C31 C34 111.8(5) . . ? C33 C31 C34 107.7(5) . . ? O6 C35 C36 117.2(5) . . ? C35 C36 C37 110.9(5) . . ? C35 C36 C38 111.4(5) . . ? C37 C36 C38 112.3(6) . . ? C35 C36 C39 106.1(5) . . ? C37 C36 C39 108.7(5) . . ? C38 C36 C39 107.1(5) . . ? O7 C40 C41 119.3(5) . . ? C40 C41 C42 112.8(7) . . ? C40 C41 C43 107.5(6) . . ? C42 C41 C43 109.9(7) . . ? C40 C41 C44 110.1(7) . . ? C42 C41 C44 107.8(7) . . ? C43 C41 C44 108.7(7) . . ? C45 C46 C47 146.5(19) . . ? C47 C47 C46 149(2) 2_676 . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.020 _refine_diff_density_min -0.765 _refine_diff_density_rms 0.101 # Attachment 'Cluster 2.CIF' data_2 _database_code_depnum_ccdc_archive 'CCDC 714289' _audit_creation_method ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H110 Mo2 O7 Zn6' _chemical_formula_weight 1503.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8929(7) _cell_length_b 16.1762(12) _cell_length_c 16.4828(9) _cell_angle_alpha 93.639(5) _cell_angle_beta 100.327(4) _cell_angle_gamma 93.432(5) _cell_volume 3627.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4196 _cell_measurement_theta_min 2.9800 _cell_measurement_theta_max 28.8535 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1556 _exptl_absorpt_coefficient_mu 2.323 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6172 _exptl_absorpt_correction_T_max 0.6666 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur S Sapphire' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28295 _diffrn_reflns_av_R_equivalents 0.0789 _diffrn_reflns_av_sigmaI/netI 0.3941 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12763 _reflns_number_gt 4208 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12763 _refine_ls_number_parameters 714 _refine_ls_number_restraints 400 _refine_ls_R_factor_all 0.1425 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1419 _refine_ls_wR_factor_gt 0.1336 _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_restrained_S_all 0.941 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.12021(6) 0.40564(6) 0.26142(6) 0.0275(3) Uani 1 1 d . . . Mo2 Mo 0.06423(7) 0.26991(6) 0.24230(6) 0.0291(3) Uani 1 1 d . . . Zn1 Zn 0.16910(9) 0.57071(8) 0.17178(8) 0.0343(4) Uani 1 1 d . A . Zn2 Zn 0.08854(9) 0.59079(8) 0.33657(8) 0.0331(4) Uani 1 1 d . A . Zn3 Zn 0.30170(9) 0.55306(9) 0.33786(8) 0.0339(4) Uani 1 1 d . A . Zn4 Zn -0.06780(9) 0.24161(9) 0.34334(9) 0.0437(4) Uani 1 1 d . . . Zn5 Zn 0.00402(10) 0.23552(9) 0.07356(9) 0.0465(4) Uani 1 1 d . . . Zn6 Zn -0.00861(10) 0.09199(9) 0.21614(9) 0.0445(4) Uani 1 1 d . . . O1 O 0.2502(4) 0.4818(4) 0.2262(4) 0.034(2) Uani 1 1 d . . . O2 O 0.1817(4) 0.4998(4) 0.3738(4) 0.0299(19) Uani 1 1 d . . . O3 O 0.0518(5) 0.5215(4) 0.2251(4) 0.034(2) Uani 1 1 d . . . O4 O 0.2065(5) 0.6366(4) 0.2838(4) 0.038(2) Uani 1 1 d D . . O5 O -0.0828(5) 0.1997(5) 0.2035(4) 0.045(2) Uani 1 1 d D . . O6 O 0.0863(5) 0.1629(4) 0.1589(4) 0.032(2) Uani 1 1 d . . . O7 O 0.0498(4) 0.1682(4) 0.3220(4) 0.0291(19) Uani 1 1 d . . . C1 C 0.2218(7) 0.2970(7) 0.2922(6) 0.043(3) Uani 1 1 d . . . H1A H 0.2388 0.2715 0.3448 0.064 Uiso 1 1 calc R . . H1B H 0.2365 0.3572 0.3012 0.064 Uiso 1 1 calc R . . H1C H 0.2602 0.2742 0.2527 0.064 Uiso 1 1 calc R . . C2 C 0.0515(7) 0.3488(6) 0.1409(6) 0.039(3) Uani 1 1 d . . . H2A H -0.0149 0.3648 0.1175 0.059 Uiso 1 1 calc R . . H2B H 0.0942 0.3392 0.0996 0.059 Uiso 1 1 calc R . . C3 C 0.0071(7) 0.3556(6) 0.3274(6) 0.033(3) Uani 1 1 d . . . H3A H 0.0267 0.3497 0.3874 0.050 Uiso 1 1 calc R . . H3B H -0.0607 0.3718 0.3102 0.050 Uiso 1 1 calc R . . C4 C 0.3292(7) 0.4477(7) 0.1905(7) 0.030(3) Uani 1 1 d U . . H4 H 0.3697 0.4175 0.2339 0.046 Uiso 1 1 calc R . . C5 C 0.2969(7) 0.3888(7) 0.1176(6) 0.037(3) Uani 1 1 d . . . H5A H 0.2563 0.4167 0.0733 0.055 Uiso 1 1 calc R . . H5B H 0.2564 0.3416 0.1323 0.055 Uiso 1 1 calc R . . C6 C 0.3848(8) 0.3574(8) 0.0872(7) 0.060(4) Uani 1 1 d . . . H6A H 0.4219 0.3265 0.1310 0.090 Uiso 1 1 calc R . . H6B H 0.3614 0.3175 0.0386 0.090 Uiso 1 1 calc R . . C7 C 0.4526(9) 0.4210(8) 0.0639(7) 0.060(4) Uani 1 1 d . . . H7A H 0.5102 0.3951 0.0486 0.089 Uiso 1 1 calc R . . H7B H 0.4194 0.4485 0.0156 0.089 Uiso 1 1 calc R . . C8 C 0.4840(7) 0.4820(8) 0.1341(8) 0.064(4) Uani 1 1 d . . . H8A H 0.5238 0.5283 0.1169 0.096 Uiso 1 1 calc R . . H8B H 0.5263 0.4558 0.1787 0.096 Uiso 1 1 calc R . . C9 C 0.3938(7) 0.5189(7) 0.1699(7) 0.051(4) Uani 1 1 d . . . H9A H 0.4188 0.5562 0.2202 0.076 Uiso 1 1 calc R . . H9B H 0.3555 0.5515 0.1283 0.076 Uiso 1 1 calc R . . C10 C -0.0410(7) 0.5366(7) 0.1724(6) 0.032(3) Uani 1 1 d . . . H10 H -0.0398 0.5108 0.1158 0.049 Uiso 1 1 calc R . . C11 C -0.1273(7) 0.4972(7) 0.2004(6) 0.038(3) Uani 1 1 d . . . H11A H -0.1275 0.5184 0.2581 0.056 Uiso 1 1 calc R . . H11B H -0.1219 0.4365 0.1998 0.056 Uiso 1 1 calc R . . C12 C -0.2235(7) 0.5147(7) 0.1461(7) 0.039(3) Uani 1 1 d . . . H12A H -0.2272 0.4884 0.0896 0.058 Uiso 1 1 calc R . . H12B H -0.2794 0.4910 0.1690 0.058 Uiso 1 1 calc R . . C13 C -0.2291(8) 0.6068(7) 0.1428(7) 0.051(4) Uani 1 1 d U . . H13A H -0.2289 0.6320 0.1992 0.076 Uiso 1 1 calc R . . H13B H -0.2917 0.6180 0.1074 0.076 Uiso 1 1 calc R . . C14 C -0.1425(8) 0.6483(8) 0.1084(7) 0.055(4) Uani 1 1 d . . . H14A H -0.1431 0.6255 0.0511 0.082 Uiso 1 1 calc R . . H14B H -0.1479 0.7090 0.1082 0.082 Uiso 1 1 calc R . . C15 C -0.0471(7) 0.6293(7) 0.1655(6) 0.038(3) Uani 1 1 d . . . H15A H 0.0100 0.6518 0.1434 0.057 Uiso 1 1 calc R . . H15B H -0.0444 0.6572 0.2212 0.057 Uiso 1 1 calc R . . C16 C 0.1927(7) 0.4835(7) 0.4628(6) 0.025(3) Uani 1 1 d . . . H16 H 0.1278 0.4603 0.4727 0.037 Uiso 1 1 calc R . . C17 C 0.2653(6) 0.4221(7) 0.4858(6) 0.027(3) Uani 1 1 d . . . H17A H 0.3297 0.4432 0.4748 0.041 Uiso 1 1 calc R . . H17B H 0.2449 0.3697 0.4509 0.041 Uiso 1 1 calc R . . C18 C 0.2758(8) 0.4044(7) 0.5777(7) 0.044(3) Uani 1 1 d . . . H18A H 0.2141 0.3764 0.5876 0.066 Uiso 1 1 calc R . . H18B H 0.3292 0.3671 0.5922 0.066 Uiso 1 1 calc R . . C19 C 0.2978(7) 0.4825(8) 0.6290(7) 0.043(4) Uani 1 1 d . . . H19A H 0.3650 0.5043 0.6257 0.064 Uiso 1 1 calc R . . H19B H 0.2975 0.4708 0.6872 0.064 Uiso 1 1 calc R . . C20 C 0.2196(7) 0.5648(7) 0.5157(6) 0.033(3) Uani 1 1 d . . . H20A H 0.1682 0.6039 0.5008 0.049 Uiso 1 1 calc R . . H20B H 0.2824 0.5902 0.5054 0.049 Uiso 1 1 calc R . . C21 C 0.2290(8) 0.5488(7) 0.6067(6) 0.041(3) Uani 1 1 d . . . H21A H 0.2536 0.6007 0.6411 0.062 Uiso 1 1 calc R . . H21B H 0.1636 0.5315 0.6184 0.062 Uiso 1 1 calc R . . C22 C 0.4383(7) 0.5679(7) 0.3907(6) 0.055(4) Uani 1 1 d . . . H22A H 0.4444 0.6009 0.4435 0.082 Uiso 1 1 calc R A . H22B H 0.4760 0.5967 0.3547 0.082 Uiso 1 1 calc R . . H22C H 0.4638 0.5135 0.4005 0.082 Uiso 1 1 calc R . . C23 C 0.1549(8) 0.5987(7) 0.0571(6) 0.051(4) Uani 1 1 d . . . H23A H 0.2070 0.6406 0.0520 0.077 Uiso 1 1 calc R A . H23B H 0.0908 0.6209 0.0401 0.077 Uiso 1 1 calc R . . H23C H 0.1596 0.5488 0.0216 0.077 Uiso 1 1 calc R . . C24 C 0.0024(7) 0.6501(7) 0.3981(6) 0.053(4) Uani 1 1 d . . . H24A H -0.0651 0.6256 0.3812 0.080 Uiso 1 1 calc R A . H24B H 0.0050 0.7087 0.3864 0.080 Uiso 1 1 calc R . . H24C H 0.0241 0.6455 0.4575 0.080 Uiso 1 1 calc R . . C25 C 0.215(2) 0.7243(10) 0.288(2) 0.061(3) Uani 0.462(9) 1 d PDU A 1 H25 H 0.1490 0.7439 0.2683 0.091 Uiso 0.462(9) 1 calc PR A 1 C26 C 0.251(5) 0.761(2) 0.375(3) 0.062(3) Uani 0.462(9) 1 d PDU A 1 H26A H 0.2070 0.7386 0.4108 0.093 Uiso 0.462(9) 1 calc PR A 1 H26B H 0.3173 0.7421 0.3952 0.093 Uiso 0.462(9) 1 calc PR A 1 C27 C 0.257(2) 0.8540(19) 0.386(2) 0.064(3) Uani 0.462(9) 1 d PDU A 1 H27A H 0.1901 0.8737 0.3753 0.095 Uiso 0.462(9) 1 calc PR A 1 H27B H 0.2879 0.8729 0.4437 0.095 Uiso 0.462(9) 1 calc PR A 1 C28 C 0.316(2) 0.8889(18) 0.3273(14) 0.064(3) Uani 0.462(9) 1 d PDU A 1 H28A H 0.3055 0.9487 0.3245 0.096 Uiso 0.462(9) 1 calc PR A 1 H28B H 0.3865 0.8844 0.3499 0.096 Uiso 0.462(9) 1 calc PR A 1 C29 C 0.293(2) 0.8480(14) 0.2416(16) 0.063(3) Uani 0.462(9) 1 d PDU A 1 H29A H 0.3463 0.8664 0.2123 0.095 Uiso 0.462(9) 1 calc PR A 1 H29B H 0.2319 0.8690 0.2129 0.095 Uiso 0.462(9) 1 calc PR A 1 C30 C 0.282(2) 0.7548(14) 0.2326(16) 0.061(3) Uani 0.462(9) 1 d PDU A 1 H30A H 0.2544 0.7355 0.1744 0.092 Uiso 0.462(9) 1 calc PR A 1 H30B H 0.3471 0.7321 0.2475 0.092 Uiso 0.462(9) 1 calc PR A 1 C25A C 0.2472(18) 0.7192(10) 0.2974(17) 0.061(3) Uani 0.538(9) 1 d PDU A -2 H25A H 0.3120 0.7202 0.2790 0.091 Uiso 0.538(9) 1 calc PR A -2 C26A C 0.265(4) 0.7586(19) 0.384(2) 0.062(3) Uani 0.538(9) 1 d PDU A -2 H26C H 0.2030 0.7557 0.4049 0.093 Uiso 0.538(9) 1 calc PR A -2 H26D H 0.3125 0.7267 0.4191 0.093 Uiso 0.538(9) 1 calc PR A -2 C27A C 0.3045(18) 0.8471(16) 0.3897(17) 0.063(3) Uani 0.538(9) 1 d PDU A -2 H27C H 0.3694 0.8501 0.3728 0.094 Uiso 0.538(9) 1 calc PR A -2 H27D H 0.3134 0.8702 0.4479 0.094 Uiso 0.538(9) 1 calc PR A -2 C28A C 0.237(2) 0.8975(14) 0.3360(12) 0.064(3) Uani 0.538(9) 1 d PDU A -2 H28C H 0.2652 0.9554 0.3386 0.096 Uiso 0.538(9) 1 calc PR A -2 H28D H 0.1731 0.8984 0.3552 0.096 Uiso 0.538(9) 1 calc PR A -2 C29A C 0.2214(19) 0.8594(13) 0.2494(14) 0.063(3) Uani 0.538(9) 1 d PDU A -2 H29C H 0.2843 0.8640 0.2291 0.095 Uiso 0.538(9) 1 calc PR A -2 H29D H 0.1737 0.8905 0.2135 0.095 Uiso 0.538(9) 1 calc PR A -2 C30A C 0.1846(18) 0.7699(12) 0.2428(14) 0.062(3) Uani 0.538(9) 1 d PDU A -2 H30C H 0.1179 0.7661 0.2563 0.093 Uiso 0.538(9) 1 calc PR A -2 H30D H 0.1795 0.7469 0.1850 0.093 Uiso 0.538(9) 1 calc PR A -2 C31 C -0.1658(7) 0.2044(7) 0.4076(6) 0.049(4) Uani 1 1 d . . . H31A H -0.1348 0.2041 0.4658 0.073 Uiso 1 1 calc R . . H31B H -0.1930 0.1483 0.3865 0.073 Uiso 1 1 calc R . . H31C H -0.2186 0.2423 0.4025 0.073 Uiso 1 1 calc R . . C32 C -0.0613(9) 0.1803(7) -0.0301(7) 0.074(4) Uani 1 1 d . . . H32A H -0.1280 0.1983 -0.0438 0.111 Uiso 1 1 calc R . . H32B H -0.0643 0.1201 -0.0258 0.111 Uiso 1 1 calc R . . H32C H -0.0249 0.1942 -0.0737 0.111 Uiso 1 1 calc R . . C33 C -0.0472(9) -0.0234(7) 0.1964(7) 0.075(5) Uani 1 1 d . . . H33A H 0.0110 -0.0553 0.2061 0.113 Uiso 1 1 calc R . . H33B H -0.0812 -0.0351 0.1389 0.113 Uiso 1 1 calc R . . H33C H -0.0914 -0.0393 0.2338 0.113 Uiso 1 1 calc R . . C34 C -0.1728(10) 0.2095(10) 0.1561(12) 0.152(4) Uani 1 1 d DU . . H34 H -0.1525 0.2241 0.1033 0.183 Uiso 1 1 calc R . . C35 C -0.2274(9) 0.2727(10) 0.1691(11) 0.159(4) Uani 1 1 d DU . . H35A H -0.1904 0.3235 0.1576 0.190 Uiso 1 1 calc R . . H35B H -0.2283 0.2773 0.2292 0.190 Uiso 1 1 calc R . . C36 C -0.3268(9) 0.2777(10) 0.1282(12) 0.160(4) Uani 1 1 d DU . . H36A H -0.3590 0.3127 0.1653 0.192 Uiso 1 1 calc R . . H36B H -0.3246 0.3082 0.0783 0.192 Uiso 1 1 calc R . . C37 C -0.3879(10) 0.2063(9) 0.1035(12) 0.159(4) Uani 1 1 d DU . . H37A H -0.4244 0.1922 0.1478 0.191 Uiso 1 1 calc R . . H37B H -0.4360 0.2150 0.0532 0.191 Uiso 1 1 calc R . . C38 C -0.3306(9) 0.1426(10) 0.0873(12) 0.168(4) Uani 1 1 d DU . . H38A H -0.3286 0.1414 0.0275 0.201 Uiso 1 1 calc R . . H38B H -0.3673 0.0904 0.0957 0.201 Uiso 1 1 calc R . . C39 C -0.2314(9) 0.1372(10) 0.1290(12) 0.161(4) Uani 1 1 d DU . . H39A H -0.2338 0.1049 0.1777 0.193 Uiso 1 1 calc R . . H39B H -0.1977 0.1042 0.0914 0.193 Uiso 1 1 calc R . . C40 C 0.1132(7) 0.1407(7) 0.3934(7) 0.029(3) Uani 1 1 d . . . H40 H 0.1806 0.1396 0.3802 0.043 Uiso 1 1 calc R . . C41 C 0.1192(8) 0.2001(7) 0.4690(7) 0.040(3) Uani 1 1 d . . . H41A H 0.0522 0.2052 0.4806 0.061 Uiso 1 1 calc R . . H41B H 0.1441 0.2556 0.4566 0.061 Uiso 1 1 calc R . . C42 C 0.1841(8) 0.1748(8) 0.5460(7) 0.054(4) Uani 1 1 d . . . H42A H 0.1791 0.2130 0.5942 0.081 Uiso 1 1 calc R . . H42B H 0.2534 0.1771 0.5388 0.081 Uiso 1 1 calc R . . C43 C 0.1499(9) 0.0869(8) 0.5600(8) 0.065(4) Uani 1 1 d . . . H43A H 0.0827 0.0867 0.5722 0.097 Uiso 1 1 calc R . . H43B H 0.1933 0.0684 0.6089 0.097 Uiso 1 1 calc R . . C44 C 0.1503(10) 0.0257(8) 0.4853(8) 0.071(4) Uani 1 1 d . . . H44A H 0.1275 -0.0307 0.4971 0.107 Uiso 1 1 calc R . . H44B H 0.2177 0.0238 0.4739 0.107 Uiso 1 1 calc R . . C45 C 0.0815(8) 0.0543(7) 0.4096(7) 0.045(3) Uani 1 1 d . . . H45A H 0.0828 0.0161 0.3604 0.068 Uiso 1 1 calc R . . H45B H 0.0134 0.0525 0.4199 0.068 Uiso 1 1 calc R . . C46 C 0.1773(9) 0.1400(8) 0.1356(8) 0.051(4) Uani 1 1 d U . . H46 H 0.2186 0.1921 0.1323 0.076 Uiso 1 1 calc R . . C47 C 0.1606(11) 0.0931(10) 0.0549(8) 0.122(7) Uani 1 1 d . . . H47A H 0.1224 0.1253 0.0128 0.184 Uiso 1 1 calc R . . H47B H 0.1223 0.0400 0.0575 0.184 Uiso 1 1 calc R . . C48 C 0.2649(11) 0.0748(11) 0.0293(9) 0.127(8) Uani 1 1 d . . . H48A H 0.2545 0.0473 -0.0273 0.191 Uiso 1 1 calc R . . H48B H 0.3056 0.1274 0.0306 0.191 Uiso 1 1 calc R . . C49 C 0.3148(14) 0.0194(11) 0.0903(10) 0.135(8) Uani 1 1 d . . . H49A H 0.2737 -0.0329 0.0892 0.202 Uiso 1 1 calc R . . H49B H 0.3785 0.0055 0.0760 0.202 Uiso 1 1 calc R . . C50 C 0.3303(10) 0.0621(10) 0.1715(10) 0.105(6) Uani 1 1 d . . . H50A H 0.3758 0.1119 0.1729 0.158 Uiso 1 1 calc R . . H50B H 0.3619 0.0252 0.2124 0.158 Uiso 1 1 calc R . . C51 C 0.2325(9) 0.0898(9) 0.1977(8) 0.077(5) Uani 1 1 d . . . H51A H 0.1907 0.0398 0.2044 0.115 Uiso 1 1 calc R . . H51B H 0.2486 0.1227 0.2517 0.115 Uiso 1 1 calc R . . C52 C 0.5783(18) 0.7536(14) 0.2297(15) 0.108(11) Uiso 0.50 1 d PD . . H52 H 0.5653 0.7013 0.2504 0.162 Uiso 0.50 1 calc PR . . C53 C 0.5309(15) 0.7764(14) 0.1563(14) 0.151(15) Uiso 0.50 1 d PD . . C54 C 0.5389(18) 0.8526(16) 0.1285(14) 0.129(13) Uiso 0.50 1 d PD . . H54 H 0.4985 0.8648 0.0785 0.193 Uiso 0.50 1 calc PR . . C55 C 0.605(2) 0.9123(14) 0.172(2) 0.20(2) Uiso 0.50 1 d PD . . H55 H 0.6126 0.9665 0.1544 0.301 Uiso 0.50 1 calc PR . . C56 C 0.658(2) 0.8893(19) 0.243(2) 0.37(4) Uiso 0.50 1 d PD . . H56 H 0.7063 0.9284 0.2742 0.553 Uiso 0.50 1 calc PR . . C57 C 0.646(2) 0.813(2) 0.2713(16) 0.40(4) Uiso 0.50 1 d PD . . H57 H 0.6866 0.8007 0.3213 0.606 Uiso 0.50 1 calc PR . . C58 C 0.459(2) 0.721(2) 0.116(2) 0.25(2) Uiso 0.50 1 d PD . . H58A H 0.4618 0.6689 0.1423 0.368 Uiso 0.50 1 calc PR . . H58B H 0.4668 0.7116 0.0580 0.368 Uiso 0.50 1 calc PR . . H58C H 0.3949 0.7436 0.1170 0.368 Uiso 0.50 1 calc PR . . C59 C 0.4409(13) 0.2340(15) 0.4632(11) 0.069(8) Uiso 0.50 1 d PD . . H59 H 0.4073 0.2491 0.5066 0.104 Uiso 0.50 1 calc PR . . C60 C 0.4712(17) 0.2952(13) 0.4187(14) 0.24(2) Uiso 0.50 1 d PD . . H60 H 0.4586 0.3509 0.4328 0.361 Uiso 0.50 1 calc PR . . C61 C 0.5179(13) 0.2799(13) 0.3559(12) 0.060(8) Uiso 0.50 1 d PD . . H61 H 0.5377 0.3215 0.3230 0.090 Uiso 0.50 1 calc PR . . C62 C 0.5342(14) 0.1970(14) 0.3438(12) 0.119(12) Uiso 0.50 1 d PD . . H62 H 0.5642 0.1805 0.2985 0.179 Uiso 0.50 1 calc PR . . C63 C 0.5108(13) 0.1397(12) 0.3910(12) 0.167(17) Uiso 0.50 1 d PD . . C64 C 0.4555(15) 0.1541(14) 0.4495(13) 0.148(15) Uiso 0.50 1 d PD . . H64 H 0.4296 0.1113 0.4781 0.222 Uiso 0.50 1 calc PR . . C65 C 0.5272(19) 0.0573(15) 0.3913(18) 0.177(17) Uiso 0.50 1 d PD . . H65A H 0.4991 0.0330 0.4356 0.265 Uiso 0.50 1 calc PR . . H65B H 0.5980 0.0511 0.4008 0.265 Uiso 0.50 1 calc PR . . H65C H 0.4965 0.0288 0.3379 0.265 Uiso 0.50 1 calc PR . . 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 0.0240(6) 0.0378(7) 0.0213(7) 0.0025(6) 0.0035(5) 0.0073(5) Mo2 0.0267(6) 0.0387(8) 0.0218(7) 0.0003(6) 0.0030(5) 0.0089(5) Zn1 0.0379(9) 0.0423(10) 0.0240(9) 0.0039(8) 0.0067(7) 0.0091(7) Zn2 0.0317(8) 0.0437(10) 0.0243(9) -0.0004(8) 0.0051(7) 0.0106(7) Zn3 0.0277(8) 0.0477(11) 0.0268(9) 0.0010(8) 0.0072(7) 0.0031(7) Zn4 0.0337(9) 0.0531(11) 0.0485(11) 0.0078(9) 0.0173(8) 0.0043(8) Zn5 0.0515(10) 0.0506(11) 0.0324(10) -0.0070(8) -0.0069(8) 0.0174(8) Zn6 0.0469(10) 0.0440(11) 0.0408(10) -0.0026(8) 0.0069(8) -0.0020(8) O1 0.033(5) 0.033(5) 0.038(5) -0.007(4) 0.017(4) 0.003(4) O2 0.023(4) 0.048(5) 0.017(5) 0.008(4) -0.002(3) 0.006(4) O3 0.032(5) 0.047(6) 0.026(5) 0.010(4) 0.008(4) 0.021(4) O4 0.065(5) 0.028(5) 0.022(5) -0.014(4) 0.019(4) -0.007(4) O5 0.036(5) 0.060(6) 0.039(5) 0.004(5) 0.003(4) 0.007(4) O6 0.036(5) 0.029(5) 0.033(5) -0.002(4) 0.008(4) 0.016(4) O7 0.029(5) 0.032(5) 0.022(5) 0.002(4) -0.008(4) 0.000(4) C1 0.040(8) 0.047(9) 0.049(9) 0.009(7) 0.019(7) 0.027(7) C2 0.047(8) 0.050(9) 0.022(7) -0.004(6) 0.006(6) 0.012(7) C3 0.031(7) 0.030(8) 0.044(8) 0.011(6) 0.018(6) 0.005(6) C4 0.030(3) 0.031(3) 0.031(3) 0.0024(11) 0.0063(12) 0.0026(10) C5 0.018(7) 0.058(9) 0.033(8) -0.009(7) 0.010(6) -0.001(6) C6 0.049(9) 0.089(12) 0.042(9) -0.012(8) 0.024(7) -0.014(8) C7 0.076(11) 0.065(11) 0.036(9) -0.028(8) 0.022(8) -0.004(9) C8 0.016(7) 0.091(12) 0.092(12) 0.009(10) 0.027(8) 0.002(8) C9 0.037(8) 0.059(10) 0.058(10) -0.011(8) 0.019(7) 0.006(7) C10 0.026(7) 0.048(9) 0.015(7) -0.005(6) -0.015(6) 0.010(7) C11 0.026(7) 0.061(9) 0.022(7) 0.000(7) -0.003(6) 0.003(7) C12 0.017(7) 0.061(10) 0.034(8) -0.001(7) 0.000(6) -0.006(6) C13 0.051(4) 0.051(4) 0.051(4) 0.0036(11) 0.0092(12) 0.0042(11) C14 0.050(9) 0.074(11) 0.047(9) 0.018(8) 0.012(7) 0.031(8) C15 0.041(8) 0.050(10) 0.021(7) 0.015(7) -0.009(6) 0.021(7) C16 0.014(6) 0.047(9) 0.012(7) -0.003(6) -0.001(5) 0.008(6) C17 0.007(6) 0.044(8) 0.031(8) -0.016(6) 0.010(5) 0.003(6) C18 0.052(9) 0.046(10) 0.036(9) 0.007(8) 0.011(7) 0.006(7) C19 0.023(7) 0.084(11) 0.027(8) 0.013(8) 0.015(6) 0.010(8) C20 0.024(7) 0.041(9) 0.030(8) -0.005(7) 0.001(6) 0.005(6) C21 0.041(8) 0.067(10) 0.016(8) 0.009(7) 0.001(6) 0.017(7) C22 0.043(8) 0.088(11) 0.033(8) -0.004(8) 0.012(7) 0.002(8) C23 0.073(9) 0.059(10) 0.033(8) 0.007(7) 0.034(7) 0.018(8) C24 0.042(8) 0.068(10) 0.045(9) -0.012(8) -0.001(7) 0.002(7) C25 0.087(9) 0.041(6) 0.047(6) -0.004(5) -0.005(7) -0.003(6) C26 0.088(9) 0.043(6) 0.047(5) -0.005(5) -0.005(7) -0.003(6) C27 0.089(9) 0.044(6) 0.048(5) -0.005(5) -0.005(7) -0.003(6) C28 0.089(9) 0.045(6) 0.049(6) -0.004(5) -0.006(7) -0.003(6) C29 0.088(9) 0.045(6) 0.049(6) -0.003(5) -0.004(7) -0.003(7) C30 0.087(9) 0.042(6) 0.047(6) -0.003(5) -0.004(7) -0.003(6) C25A 0.087(9) 0.041(6) 0.047(6) -0.004(5) -0.005(7) -0.003(6) C26A 0.087(9) 0.043(6) 0.047(5) -0.005(5) -0.005(7) -0.003(6) C27A 0.088(9) 0.044(6) 0.048(5) -0.004(5) -0.006(7) -0.003(6) C28A 0.090(9) 0.045(6) 0.049(6) -0.005(5) -0.006(7) -0.002(7) C29A 0.089(9) 0.044(6) 0.049(6) -0.004(5) -0.006(7) -0.002(7) C30A 0.087(9) 0.042(6) 0.048(6) -0.004(5) -0.006(7) -0.003(6) C31 0.048(8) 0.049(9) 0.044(9) -0.014(7) 0.000(7) -0.003(7) C32 0.099(11) 0.060(11) 0.054(10) -0.010(8) -0.011(8) 0.010(9) C33 0.095(11) 0.066(11) 0.057(11) -0.024(9) 0.006(8) -0.004(9) C34 0.039(7) 0.149(10) 0.228(9) -0.077(8) -0.063(7) 0.038(6) C35 0.047(7) 0.150(10) 0.235(9) -0.066(8) -0.073(7) 0.033(6) C36 0.049(7) 0.153(10) 0.235(9) -0.067(8) -0.072(7) 0.033(6) C37 0.047(7) 0.153(10) 0.233(9) -0.078(8) -0.072(7) 0.038(6) C38 0.056(7) 0.159(10) 0.241(9) -0.084(8) -0.076(7) 0.041(6) C39 0.048(7) 0.154(10) 0.237(9) -0.082(8) -0.069(7) 0.044(6) C40 0.019(7) 0.038(9) 0.031(8) 0.004(7) 0.009(6) 0.005(6) C41 0.048(8) 0.042(9) 0.035(8) 0.003(7) 0.013(7) 0.019(7) C42 0.050(9) 0.067(11) 0.040(9) 0.021(8) -0.005(7) -0.017(8) C43 0.095(11) 0.059(11) 0.037(9) 0.005(9) 0.005(8) -0.005(9) C44 0.112(12) 0.042(10) 0.062(11) 0.027(9) 0.011(10) 0.016(9) C45 0.077(10) 0.028(9) 0.028(8) 0.005(7) -0.001(7) 0.005(7) C46 0.051(4) 0.051(4) 0.050(4) 0.0038(11) 0.0088(12) 0.0046(11) C47 0.134(15) 0.186(19) 0.048(11) -0.039(12) -0.002(10) 0.122(14) C48 0.127(15) 0.23(2) 0.071(12) 0.060(14) 0.083(12) 0.118(15) C49 0.20(2) 0.147(19) 0.055(13) -0.030(13) 0.002(13) 0.126(16) C50 0.066(11) 0.144(17) 0.108(16) 0.011(14) 0.004(11) 0.062(11) C51 0.078(11) 0.095(13) 0.066(11) 0.019(10) 0.028(9) 0.007(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 C2 2.165(10) . ? Mo1 C3 2.208(9) . ? Mo1 O3 2.219(7) . ? Mo1 Mo2 2.2682(14) . ? Mo1 O1 2.305(6) . ? Mo1 O2 2.323(7) . ? Mo2 C2 2.155(10) . ? Mo2 O7 2.191(7) . ? Mo2 C3 2.191(9) . ? Mo2 C1 2.203(9) . ? Mo2 O6 2.211(6) . ? Mo2 O5 2.244(7) . ? Mo2 Zn4 2.7274(15) . ? Mo2 Zn5 2.7676(17) . ? Mo2 Zn6 2.9716(17) . ? Zn1 C23 1.950(10) . ? Zn1 O1 2.034(7) . ? Zn1 O4 2.039(7) . ? Zn1 O3 2.124(6) . ? Zn1 Zn3 3.0533(18) . ? Zn1 Zn2 3.1235(17) . ? Zn2 C24 1.957(9) . ? Zn2 O3 2.056(7) . ? Zn2 O2 2.067(7) . ? Zn2 O4 2.106(6) . ? Zn2 Zn3 3.0559(17) . ? Zn3 C22 1.935(10) . ? Zn3 O2 2.030(6) . ? Zn3 O4 2.078(7) . ? Zn3 O1 2.094(7) . ? Zn4 C31 1.959(9) . ? Zn4 O7 2.142(6) . ? Zn4 O5 2.330(7) . ? Zn5 C32 1.923(11) . ? Zn5 O6 2.112(7) . ? Zn6 C33 1.902(11) . ? Zn6 O7 2.079(7) . ? Zn6 O5 2.080(7) . ? Zn6 O6 2.084(6) . ? O1 C4 1.457(10) . ? O2 C16 1.489(10) . ? O3 C10 1.462(10) . ? O4 C25A 1.408(15) . ? O4 C25 1.412(16) . ? O5 C34 1.373(12) . ? O6 C46 1.448(12) . ? O7 C40 1.449(11) . ? C4 C5 1.471(12) . ? C4 C9 1.511(12) . ? C5 C6 1.504(12) . ? C6 C7 1.468(13) . ? C7 C8 1.458(14) . ? C8 C9 1.608(13) . ? C10 C11 1.484(12) . ? C10 C15 1.518(13) . ? C11 C12 1.522(12) . ? C12 C13 1.500(13) . ? C13 C14 1.554(13) . ? C14 C15 1.541(12) . ? C16 C17 1.475(12) . ? C16 C20 1.519(12) . ? C17 C18 1.542(12) . ? C18 C19 1.459(13) . ? C19 C21 1.498(13) . ? C20 C21 1.523(12) . ? C25 C30 1.50(2) . ? C25 C26 1.51(2) . ? C26 C27 1.50(2) . ? C27 C28 1.50(2) . ? C28 C29 1.493(18) . ? C29 C30 1.503(18) . ? C25A C30A 1.461(18) . ? C25A C26A 1.491(18) . ? C26A C27A 1.491(19) . ? C27A C28A 1.491(18) . ? C28A C29A 1.493(17) . ? C29A C30A 1.497(16) . ? C34 C35 1.339(12) . ? C34 C39 1.385(12) . ? C35 C36 1.433(11) . ? C36 C37 1.386(12) . ? C37 C38 1.381(12) . ? C38 C39 1.436(11) . ? C40 C45 1.496(13) . ? C40 C41 1.512(13) . ? C41 C42 1.514(13) . ? C42 C43 1.516(14) . ? C43 C44 1.531(15) . ? C44 C45 1.544(14) . ? C46 C47 1.462(15) . ? C46 C51 1.482(15) . ? C47 C48 1.620(15) . ? C48 C49 1.494(18) . ? C49 C50 1.441(17) . ? C50 C51 1.578(15) . ? C52 C53 1.355(11) . ? C52 C57 1.364(11) . ? C53 C54 1.346(11) . ? C53 C58 1.352(17) . ? C54 C55 1.365(11) . ? C55 C56 1.346(11) . ? C56 C57 1.359(11) . ? C59 C64 1.332(11) . ? C59 C60 1.359(11) . ? C60 C61 1.335(11) . ? C61 C62 1.382(11) . ? C62 C63 1.310(10) . ? C63 C64 1.353(11) . ? C63 C65 1.365(17) . ? 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 C2 Mo1 C3 95.5(4) . . ? C2 Mo1 O3 87.8(3) . . ? C3 Mo1 O3 98.0(3) . . ? C2 Mo1 Mo2 58.1(3) . . ? C3 Mo1 Mo2 58.6(3) . . ? O3 Mo1 Mo2 132.59(18) . . ? C2 Mo1 O1 100.0(3) . . ? C3 Mo1 O1 163.9(3) . . ? O3 Mo1 O1 78.5(2) . . ? Mo2 Mo1 O1 134.53(17) . . ? C2 Mo1 O2 164.2(3) . . ? C3 Mo1 O2 90.4(3) . . ? O3 Mo1 O2 76.9(2) . . ? Mo2 Mo1 O2 136.37(17) . . ? O1 Mo1 O2 73.5(2) . . ? C2 Mo2 O7 164.9(3) . . ? C2 Mo2 C3 96.3(4) . . ? O7 Mo2 C3 90.9(3) . . ? C2 Mo2 C1 98.5(4) . . ? O7 Mo2 C1 93.5(3) . . ? C3 Mo2 C1 98.1(4) . . ? C2 Mo2 O6 90.4(3) . . ? O7 Mo2 O6 79.6(2) . . ? C3 Mo2 O6 164.7(3) . . ? C1 Mo2 O6 94.4(3) . . ? C2 Mo2 O5 96.8(3) . . ? O7 Mo2 O5 69.7(2) . . ? C3 Mo2 O5 91.8(3) . . ? C1 Mo2 O5 160.7(3) . . ? O6 Mo2 O5 73.7(2) . . ? C2 Mo2 Mo1 58.5(3) . . ? O7 Mo2 Mo1 135.97(18) . . ? C3 Mo2 Mo1 59.3(2) . . ? C1 Mo2 Mo1 63.2(3) . . ? O6 Mo2 Mo1 135.13(17) . . ? O5 Mo2 Mo1 135.8(2) . . ? C2 Mo2 Zn4 127.6(3) . . ? O7 Mo2 Zn4 50.19(17) . . ? C3 Mo2 Zn4 49.5(2) . . ? C1 Mo2 Zn4 121.6(3) . . ? O6 Mo2 Zn4 115.94(17) . . ? O5 Mo2 Zn4 54.86(18) . . ? Mo1 Mo2 Zn4 108.82(5) . . ? C2 Mo2 Zn5 48.2(3) . . ? O7 Mo2 Zn5 117.56(17) . . ? C3 Mo2 Zn5 129.5(3) . . ? C1 Mo2 Zn5 118.9(3) . . ? O6 Mo2 Zn5 48.64(17) . . ? O5 Mo2 Zn5 64.66(18) . . ? Mo1 Mo2 Zn5 106.46(5) . . ? Zn4 Mo2 Zn5 118.60(5) . . ? C2 Mo2 Zn6 121.1(3) . . ? O7 Mo2 Zn6 44.36(17) . . ? C3 Mo2 Zn6 121.0(2) . . ? C1 Mo2 Zn6 116.7(3) . . ? O6 Mo2 Zn6 44.48(16) . . ? O5 Mo2 Zn6 44.35(19) . . ? Mo1 Mo2 Zn6 179.60(6) . . ? Zn4 Mo2 Zn6 71.56(5) . . ? Zn5 Mo2 Zn6 73.20(5) . . ? C23 Zn1 O1 127.3(4) . . ? C23 Zn1 O4 134.7(4) . . ? O1 Zn1 O4 85.4(3) . . ? C23 Zn1 O3 123.9(4) . . ? O1 Zn1 O3 87.1(3) . . ? O4 Zn1 O3 82.7(3) . . ? C23 Zn1 Zn3 149.2(3) . . ? O1 Zn1 Zn3 43.07(18) . . ? O4 Zn1 Zn3 42.6(2) . . ? O3 Zn1 Zn3 86.86(19) . . ? C23 Zn1 Zn2 146.1(3) . . ? O1 Zn1 Zn2 85.91(18) . . ? O4 Zn1 Zn2 41.92(18) . . ? O3 Zn1 Zn2 40.82(19) . . ? Zn3 Zn1 Zn2 59.29(4) . . ? C24 Zn2 O3 128.3(4) . . ? C24 Zn2 O2 129.3(4) . . ? O3 Zn2 O2 86.5(3) . . ? C24 Zn2 O4 130.0(4) . . ? O3 Zn2 O4 82.8(2) . . ? O2 Zn2 O4 83.5(3) . . ? C24 Zn2 Zn3 143.7(3) . . ? O3 Zn2 Zn3 87.99(18) . . ? O2 Zn2 Zn3 41.30(17) . . ? O4 Zn2 Zn3 42.7(2) . . ? C24 Zn2 Zn1 146.4(3) . . ? O3 Zn2 Zn1 42.48(18) . . ? O2 Zn2 Zn1 84.22(18) . . ? O4 Zn2 Zn1 40.29(18) . . ? Zn3 Zn2 Zn1 59.21(4) . . ? C22 Zn3 O2 132.2(4) . . ? C22 Zn3 O4 131.2(4) . . ? O2 Zn3 O4 85.2(3) . . ? C22 Zn3 O1 124.0(4) . . ? O2 Zn3 O1 84.4(2) . . ? O4 Zn3 O1 82.9(3) . . ? C22 Zn3 Zn1 140.7(3) . . ? O2 Zn3 Zn1 86.70(19) . . ? O4 Zn3 Zn1 41.63(18) . . ? O1 Zn3 Zn1 41.55(19) . . ? C22 Zn3 Zn2 149.3(3) . . ? O2 Zn3 Zn2 42.23(19) . . ? O4 Zn3 Zn2 43.45(18) . . ? O1 Zn3 Zn2 86.71(17) . . ? Zn1 Zn3 Zn2 61.50(4) . . ? C31 Zn4 O7 122.4(4) . . ? C31 Zn4 O5 121.4(3) . . ? O7 Zn4 O5 68.9(2) . . ? C31 Zn4 Mo2 171.4(3) . . ? O7 Zn4 Mo2 51.79(17) . . ? O5 Zn4 Mo2 51.95(17) . . ? C32 Zn5 O6 117.3(4) . . ? C32 Zn5 Mo2 160.3(4) . . ? O6 Zn5 Mo2 51.80(17) . . ? C33 Zn6 O7 133.6(4) . . ? C33 Zn6 O5 134.2(4) . . ? O7 Zn6 O5 75.0(3) . . ? C33 Zn6 O6 128.3(4) . . ? O7 Zn6 O6 85.3(3) . . ? O5 Zn6 O6 79.8(3) . . ? C33 Zn6 Mo2 176.0(4) . . ? O7 Zn6 Mo2 47.47(18) . . ? O5 Zn6 Mo2 48.9(2) . . ? O6 Zn6 Mo2 48.03(18) . . ? C4 O1 Zn1 121.6(6) . . ? C4 O1 Zn3 112.5(6) . . ? Zn1 O1 Zn3 95.4(3) . . ? C4 O1 Mo1 125.6(6) . . ? Zn1 O1 Mo1 95.9(2) . . ? Zn3 O1 Mo1 100.1(2) . . ? C16 O2 Zn3 116.2(5) . . ? C16 O2 Zn2 115.2(5) . . ? Zn3 O2 Zn2 96.5(3) . . ? C16 O2 Mo1 126.5(6) . . ? Zn3 O2 Mo1 101.5(3) . . ? Zn2 O2 Mo1 95.4(2) . . ? C10 O3 Zn2 117.0(6) . . ? C10 O3 Zn1 108.7(6) . . ? Zn2 O3 Zn1 96.7(3) . . ? C10 O3 Mo1 132.4(6) . . ? Zn2 O3 Mo1 99.0(3) . . ? Zn1 O3 Mo1 96.0(2) . . ? C25A O4 C25 18.6(19) . . ? C25A O4 Zn1 125.7(12) . . ? C25 O4 Zn1 119.8(14) . . ? C25A O4 Zn3 112.5(10) . . ? C25 O4 Zn3 130.4(15) . . ? Zn1 O4 Zn3 95.8(3) . . ? C25A O4 Zn2 123.8(13) . . ? C25 O4 Zn2 112.2(13) . . ? Zn1 O4 Zn2 97.8(3) . . ? Zn3 O4 Zn2 93.8(3) . . ? C34 O5 Zn6 128.1(8) . . ? C34 O5 Mo2 139.1(9) . . ? Zn6 O5 Mo2 86.7(3) . . ? C34 O5 Zn4 115.0(9) . . ? Zn6 O5 Zn4 98.2(3) . . ? Mo2 O5 Zn4 73.2(2) . . ? C46 O6 Zn6 128.0(6) . . ? C46 O6 Zn5 113.4(6) . . ? Zn6 O6 Zn5 109.5(3) . . ? C46 O6 Mo2 127.6(6) . . ? Zn6 O6 Mo2 87.5(2) . . ? Zn5 O6 Mo2 79.6(2) . . ? C40 O7 Zn6 124.0(6) . . ? C40 O7 Zn4 117.8(6) . . ? Zn6 O7 Zn4 104.5(3) . . ? C40 O7 Mo2 133.3(6) . . ? Zn6 O7 Mo2 88.2(2) . . ? Zn4 O7 Mo2 78.0(2) . . ? Mo2 C2 Mo1 63.3(3) . . ? Mo2 C3 Mo1 62.1(2) . . ? O1 C4 C5 114.8(8) . . ? O1 C4 C9 108.4(8) . . ? C5 C4 C9 110.5(9) . . ? C4 C5 C6 109.7(8) . . ? C7 C6 C5 115.8(11) . . ? C8 C7 C6 108.6(10) . . ? C7 C8 C9 113.0(9) . . ? C4 C9 C8 108.8(9) . . ? O3 C10 C11 112.6(9) . . ? O3 C10 C15 109.4(8) . . ? C11 C10 C15 112.6(9) . . ? C10 C11 C12 112.2(9) . . ? C13 C12 C11 109.2(9) . . ? C12 C13 C14 112.5(9) . . ? C15 C14 C13 107.1(9) . . ? C10 C15 C14 111.3(9) . . ? C17 C16 O2 112.0(8) . . ? C17 C16 C20 111.3(8) . . ? O2 C16 C20 109.4(8) . . ? C16 C17 C18 112.0(8) . . ? C19 C18 C17 109.3(9) . . ? C18 C19 C21 115.5(10) . . ? C16 C20 C21 109.7(9) . . ? C19 C21 C20 111.1(9) . . ? O4 C25 C30 111(2) . . ? O4 C25 C26 112(2) . . ? C30 C25 C26 110(3) . . ? C27 C26 C25 115(3) . . ? C28 C27 C26 109(3) . . ? C29 C28 C27 115(2) . . ? C28 C29 C30 117(2) . . ? C25 C30 C29 109(2) . . ? O4 C25A C30A 107.9(16) . . ? O4 C25A C26A 118.0(19) . . ? C30A C25A C26A 110(2) . . ? C27A C26A C25A 113(3) . . ? C26A C27A C28A 111(3) . . ? C27A C28A C29A 108(2) . . ? C28A C29A C30A 112(2) . . ? C25A C30A C29A 113.4(18) . . ? C35 C34 O5 123.5(14) . . ? C35 C34 C39 110.9(14) . . ? O5 C34 C39 116.0(13) . . ? C34 C35 C36 124.2(14) . . ? C37 C36 C35 120.6(14) . . ? C38 C37 C36 108.2(14) . . ? C37 C38 C39 123.8(14) . . ? C34 C39 C38 119.4(14) . . ? O7 C40 C45 110.9(8) . . ? O7 C40 C41 111.8(9) . . ? C45 C40 C41 111.4(9) . . ? C40 C41 C42 114.5(10) . . ? C41 C42 C43 107.8(10) . . ? C42 C43 C44 112.6(11) . . ? C43 C44 C45 108.9(10) . . ? C40 C45 C44 110.2(9) . . ? O6 C46 C47 111.8(10) . . ? O6 C46 C51 111.3(10) . . ? C47 C46 C51 108.6(11) . . ? C46 C47 C48 109.6(12) . . ? C49 C48 C47 107.4(12) . . ? C50 C49 C48 108.6(13) . . ? C49 C50 C51 113.2(13) . . ? C46 C51 C50 111.8(11) . . ? C53 C52 C57 113.5(11) . . ? C54 C53 C58 118.4(17) . . ? C54 C53 C52 125.4(11) . . ? C58 C53 C52 115.2(17) . . ? C53 C54 C55 120.0(11) . . ? C56 C55 C54 115.6(11) . . ? C55 C56 C57 123.5(12) . . ? C56 C57 C52 121.6(12) . . ? C64 C59 C60 124.0(11) . . ? C61 C60 C59 122.3(11) . . ? C60 C61 C62 112.8(10) . . ? C63 C62 C61 124.0(11) . . ? C62 C63 C64 122.6(11) . . ? C62 C63 C65 131.5(17) . . ? C64 C63 C65 105.8(16) . . ? C59 C64 C63 113.6(11) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.989 _refine_diff_density_min -0.948 _refine_diff_density_rms 0.126 # Attachment 'Cluster 3.CIF' data_3 _database_code_depnum_ccdc_archive 'CCDC 714290' _audit_creation_method ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H106 Mo2 O6 Zn6' _chemical_formula_weight 1495.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M I2/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 22.7275(13) _cell_length_b 12.9852(7) _cell_length_c 22.7275(13) _cell_angle_alpha 90.00 _cell_angle_beta 97.0973(11) _cell_angle_gamma 90.00 _cell_volume 6656.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 12270 _cell_measurement_theta_min 2.9223 _cell_measurement_theta_max 32.3909 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3088 _exptl_absorpt_coefficient_mu 2.530 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.5483 _exptl_absorpt_correction_T_max 0.7511 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur S Sapphire' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32022 _diffrn_reflns_av_R_equivalents 0.0625 _diffrn_reflns_av_sigmaI/netI 0.0444 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5820 _reflns_number_gt 4380 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5820 _refine_ls_number_parameters 333 _refine_ls_number_restraints 111 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.1062 _refine_ls_wR_factor_gt 0.0999 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.175 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.203680(17) 0.75459(3) 0.013090(18) 0.02213(12) Uani 1 1 d . . . Zn1 Zn 0.15895(3) 0.55956(4) 0.02760(3) 0.03276(17) Uani 1 1 d . . . Zn2 Zn 0.08187(2) 0.75653(4) 0.04889(3) 0.03130(17) Uani 1 1 d . . . Zn3 Zn 0.13888(2) 0.88289(4) -0.06909(3) 0.03152(17) Uani 1 1 d . . . O1 O 0.11478(13) 0.6794(2) -0.02048(14) 0.0289(7) Uani 1 1 d . . . O2 O 0.16039(13) 0.6838(2) 0.08647(14) 0.0276(7) Uani 1 1 d . . . O3 O 0.13460(13) 0.8735(2) 0.02406(14) 0.0271(7) Uani 1 1 d . . . C1 C 0.2500 0.6092(5) 0.0000 0.0268(15) Uani 1 2 d S . . H1A H 0.2149 0.5943 -0.0290 0.040 Uiso 0.50 1 calc PR . . H1B H 0.2436 0.5931 0.0413 0.040 Uiso 0.50 1 calc PR . . C2 C 0.2746(2) 0.8325(4) 0.0690(2) 0.0294(11) Uani 1 1 d . . . H2A H 0.2439 0.8869 0.0626 0.044 Uiso 1 1 calc R . . H2B H 0.2680 0.7858 0.1020 0.044 Uiso 1 1 calc R . . C3 C 0.1412(3) 0.4128(4) 0.0330(3) 0.0515(16) Uani 1 1 d . . . H3A H 0.1329 0.3965 0.0732 0.077 Uiso 1 1 calc R . . H3B H 0.1753 0.3724 0.0237 0.077 Uiso 1 1 calc R . . H3C H 0.1065 0.3959 0.0046 0.077 Uiso 1 1 calc R . . C4 C 0.0035(2) 0.7584(4) 0.0755(3) 0.0465(15) Uani 1 1 d . . . H4A H 0.0014 0.8148 0.1038 0.070 Uiso 1 1 calc R . . H4B H -0.0036 0.6928 0.0947 0.070 Uiso 1 1 calc R . . H4C H -0.0267 0.7686 0.0413 0.070 Uiso 1 1 calc R . . C5 C 0.0717(3) 0.9427(5) -0.1195(3) 0.0526(16) Uani 1 1 d . . . H5A H 0.0861 0.9944 -0.1457 0.079 Uiso 1 1 calc R . . H5B H 0.0447 0.9753 -0.0946 0.079 Uiso 1 1 calc R . . H5C H 0.0506 0.8883 -0.1434 0.079 Uiso 1 1 calc R . . C6 C 0.0789(2) 0.6594(4) -0.0762(2) 0.0349(12) Uani 1 1 d . . . H6 H 0.0621 0.7265 -0.0920 0.052 Uiso 1 1 calc R . . C7 C 0.1154(3) 0.6137(5) -0.1221(3) 0.0513(16) Uani 1 1 d . . . H7A H 0.1328 0.5473 -0.1072 0.077 Uiso 1 1 calc R . . H7B H 0.1483 0.6610 -0.1278 0.077 Uiso 1 1 calc R . . C8 C 0.0769(3) 0.5962(6) -0.1817(3) 0.066(2) Uani 1 1 d . . . H8A H 0.0617 0.6630 -0.1982 0.098 Uiso 1 1 calc R . . H8B H 0.1012 0.5646 -0.2103 0.098 Uiso 1 1 calc R . . C9 C 0.0255(3) 0.5259(6) -0.1729(3) 0.066(2) Uani 1 1 d . . . H9A H 0.0408 0.4571 -0.1600 0.099 Uiso 1 1 calc R . . H9B H -0.0004 0.5177 -0.2110 0.099 Uiso 1 1 calc R . . C10 C -0.0109(3) 0.5709(6) -0.1259(3) 0.069(2) Uani 1 1 d . . . H10A H -0.0293 0.6366 -0.1407 0.103 Uiso 1 1 calc R . . H10B H -0.0432 0.5225 -0.1195 0.103 Uiso 1 1 calc R . . C11 C 0.0279(2) 0.5899(5) -0.0670(3) 0.0489(15) Uani 1 1 d . . . H11A H 0.0038 0.6220 -0.0385 0.073 Uiso 1 1 calc R . . H11B H 0.0432 0.5234 -0.0501 0.073 Uiso 1 1 calc R . . C12 C 0.1807(2) 0.6759(4) 0.1489(2) 0.0325(12) Uani 1 1 d . . . H12 H 0.2045 0.7388 0.1614 0.049 Uiso 1 1 calc R . . C13 C 0.1287(3) 0.6703(5) 0.1844(2) 0.0483(15) Uani 1 1 d . . . H13A H 0.1030 0.6115 0.1702 0.072 Uiso 1 1 calc R . . H13B H 0.1049 0.7341 0.1780 0.072 Uiso 1 1 calc R . . C14 C 0.1492(3) 0.6572(6) 0.2509(3) 0.0632(19) Uani 1 1 d . . . H14A H 0.1716 0.7191 0.2660 0.095 Uiso 1 1 calc R . . H14B H 0.1141 0.6509 0.2724 0.095 Uiso 1 1 calc R . . C15 C 0.1875(3) 0.5637(5) 0.2626(3) 0.064(2) Uani 1 1 d . . . H15A H 0.1643 0.5010 0.2505 0.096 Uiso 1 1 calc R . . H15B H 0.2015 0.5586 0.3055 0.096 Uiso 1 1 calc R . . C16 C 0.2406(4) 0.5709(6) 0.2278(3) 0.072(2) Uani 1 1 d . . . H16A H 0.2652 0.5082 0.2348 0.108 Uiso 1 1 calc R . . H16B H 0.2652 0.6309 0.2419 0.108 Uiso 1 1 calc R . . C17 C 0.2202(3) 0.5823(5) 0.1610(2) 0.0543(17) Uani 1 1 d . . . H17A H 0.2553 0.5892 0.1394 0.081 Uiso 1 1 calc R . . H17B H 0.1982 0.5198 0.1462 0.081 Uiso 1 1 calc R . . C18 C 0.1389(2) 0.9696(4) 0.0557(2) 0.0333(12) Uani 1 1 d . . . H18 H 0.1746 1.0072 0.0452 0.050 Uiso 1 1 calc R . . C19 C 0.1463(2) 0.9531(4) 0.1225(2) 0.0368(12) Uani 1 1 d . . . H19A H 0.1121 0.9133 0.1334 0.055 Uiso 1 1 calc R . . H19B H 0.1827 0.9124 0.1343 0.055 Uiso 1 1 calc R . . C20 C 0.1505(3) 1.0551(4) 0.1557(3) 0.0502(15) Uani 1 1 d . . . H20A H 0.1525 1.0415 0.1987 0.075 Uiso 1 1 calc R . . H20B H 0.1875 1.0907 0.1486 0.075 Uiso 1 1 calc R . . C21 C 0.0979(3) 1.1251(5) 0.1366(3) 0.0586(18) Uani 1 1 d . . . H21A H 0.0616 1.0947 0.1495 0.088 Uiso 1 1 calc R . . H21B H 0.1046 1.1929 0.1562 0.088 Uiso 1 1 calc R . . C22 C 0.0888(3) 1.1399(5) 0.0708(3) 0.066(2) Uani 1 1 d . . . H22A H 0.1222 1.1805 0.0587 0.099 Uiso 1 1 calc R . . H22B H 0.0519 1.1796 0.0597 0.099 Uiso 1 1 calc R . . C23 C 0.0845(3) 1.0354(4) 0.0367(3) 0.0442(14) Uani 1 1 d . . . H23A H 0.0485 0.9981 0.0449 0.066 Uiso 1 1 calc R . . H23B H 0.0814 1.0485 -0.0065 0.066 Uiso 1 1 calc R . . C24 C 0.3542(10) 0.2435(14) 0.1667(9) 0.406(8) Uani 1 1 d DU A -1 C25 C 0.3154(10) 0.3189(14) 0.1719(9) 0.410(8) Uani 1 1 d DU A -1 H25 H 0.3176 0.3657 0.2042 0.614 Uiso 1 1 calc R A -1 C26 C 0.2728(10) 0.3199(15) 0.1253(11) 0.411(8) Uani 1 1 d DU A -1 H26 H 0.2436 0.3724 0.1245 0.616 Uiso 1 1 calc R A -1 C27 C 0.2678(10) 0.2526(16) 0.0795(10) 0.409(8) Uani 1 1 d DU A -1 H27 H 0.2345 0.2605 0.0502 0.614 Uiso 1 1 calc R A -1 C28 C 0.3056(11) 0.1756(17) 0.0713(9) 0.407(8) Uani 1 1 d DU A -1 H28 H 0.3047 0.1306 0.0382 0.610 Uiso 1 1 calc R A -1 C29 C 0.3457(10) 0.1768(14) 0.1216(9) 0.407(8) Uani 1 1 d DU A -1 H29 H 0.3722 0.1199 0.1250 0.611 Uiso 1 1 calc R A -1 C30 C 0.4033(11) 0.2312(15) 0.2143(9) 0.380(9) Uani 1 1 d DU A -1 H30A H 0.4409 0.2307 0.1974 0.570 Uiso 1 1 calc R A -1 H30B H 0.3987 0.1662 0.2351 0.570 Uiso 1 1 calc R A -1 H30C H 0.4031 0.2886 0.2423 0.570 Uiso 1 1 calc R A -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 0.0183(2) 0.0237(2) 0.0258(2) -0.00037(18) 0.00851(16) -0.00028(16) Zn1 0.0328(3) 0.0270(3) 0.0401(4) -0.0004(3) 0.0107(3) -0.0053(2) Zn2 0.0213(3) 0.0357(3) 0.0392(4) -0.0028(3) 0.0131(3) -0.0014(2) Zn3 0.0236(3) 0.0358(3) 0.0358(4) 0.0021(3) 0.0064(3) 0.0050(2) O1 0.0226(17) 0.0313(18) 0.033(2) -0.0021(15) 0.0047(15) -0.0011(14) O2 0.0254(17) 0.0307(18) 0.0286(19) 0.0006(15) 0.0104(14) -0.0013(14) O3 0.0240(17) 0.0258(17) 0.033(2) -0.0029(15) 0.0108(14) 0.0008(13) C1 0.019(3) 0.036(4) 0.027(4) 0.000 0.008(3) 0.000 C2 0.022(2) 0.032(3) 0.036(3) 0.000(2) 0.011(2) -0.001(2) C3 0.045(4) 0.028(3) 0.084(5) 0.002(3) 0.020(3) -0.003(3) C4 0.031(3) 0.057(4) 0.055(4) -0.005(3) 0.017(3) -0.005(3) C5 0.037(3) 0.071(4) 0.049(4) 0.003(3) 0.003(3) 0.019(3) C6 0.030(3) 0.035(3) 0.037(3) -0.004(2) -0.003(2) -0.001(2) C7 0.042(3) 0.068(4) 0.046(4) -0.017(3) 0.014(3) -0.018(3) C8 0.073(5) 0.084(5) 0.039(4) -0.018(4) 0.005(3) -0.025(4) C9 0.060(4) 0.078(5) 0.057(4) -0.030(4) -0.005(3) -0.017(4) C10 0.042(4) 0.087(5) 0.074(5) -0.030(4) -0.006(3) -0.016(4) C11 0.033(3) 0.063(4) 0.053(4) -0.019(3) 0.012(3) -0.014(3) C12 0.036(3) 0.035(3) 0.028(3) 0.002(2) 0.009(2) -0.007(2) C13 0.048(3) 0.063(4) 0.037(3) 0.005(3) 0.020(3) -0.001(3) C14 0.078(5) 0.083(5) 0.034(4) 0.001(3) 0.029(3) -0.005(4) C15 0.108(6) 0.054(4) 0.029(4) 0.011(3) 0.009(4) -0.012(4) C16 0.098(6) 0.076(5) 0.039(4) 0.017(4) 0.000(4) 0.035(4) C17 0.060(4) 0.068(4) 0.035(4) 0.005(3) 0.006(3) 0.026(3) C18 0.027(3) 0.030(3) 0.045(3) -0.006(2) 0.011(2) -0.002(2) C19 0.035(3) 0.037(3) 0.039(3) -0.005(2) 0.010(2) 0.002(2) C20 0.050(4) 0.046(3) 0.053(4) -0.014(3) -0.001(3) 0.011(3) C21 0.060(4) 0.052(4) 0.060(4) -0.025(3) -0.008(3) 0.022(3) C22 0.080(5) 0.044(4) 0.073(5) -0.012(3) 0.004(4) 0.022(3) C23 0.047(3) 0.035(3) 0.049(4) -0.007(3) -0.001(3) 0.018(3) C24 0.55(2) 0.298(13) 0.366(18) -0.140(12) 0.059(15) 0.091(13) C25 0.56(2) 0.299(13) 0.372(18) -0.137(12) 0.054(15) 0.093(13) C26 0.56(2) 0.300(13) 0.373(19) -0.136(12) 0.051(15) 0.089(13) C27 0.56(2) 0.299(14) 0.372(18) -0.134(12) 0.053(15) 0.090(13) C28 0.55(2) 0.299(13) 0.369(18) -0.133(12) 0.051(15) 0.089(13) C29 0.55(2) 0.300(13) 0.367(18) -0.139(12) 0.051(15) 0.088(13) C30 0.55(2) 0.285(15) 0.317(19) -0.127(14) 0.090(15) 0.092(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 C2 2.231(5) 2 ? Mo1 O2 2.236(3) . ? Mo1 O3 2.238(3) . ? Mo1 Mo1 2.2575(7) 2 ? Mo1 O1 2.288(3) . ? Mo1 Zn1 2.7638(7) . ? Mo1 Zn3 2.7845(7) . ? Mo1 Zn2 2.9806(7) . ? Zn1 C3 1.955(5) . ? Zn1 O1 2.086(3) . ? Zn1 O2 2.093(3) . ? Zn2 C4 1.951(5) . ? Zn2 O3 2.057(3) . ? Zn2 O1 2.083(3) . ? Zn2 O2 2.105(3) . ? Zn3 C5 1.953(5) . ? Zn3 C2 2.073(4) 2 ? Zn3 O3 2.135(3) . ? O1 C6 1.443(6) . ? O2 C12 1.441(6) . ? O3 C18 1.437(6) . ? C1 Mo1 2.200(6) 2 ? C1 Zn1 2.3262(19) 2 ? C2 Zn3 2.073(4) 2 ? C2 Mo1 2.231(5) 2 ? C6 C11 1.504(7) . ? C6 C7 1.531(7) . ? C7 C8 1.537(8) . ? C8 C9 1.515(9) . ? C9 C10 1.545(9) . ? C10 C11 1.530(8) . ? C12 C13 1.514(7) . ? C12 C17 1.515(7) . ? C13 C14 1.534(8) . ? C14 C15 1.500(9) . ? C15 C16 1.524(10) . ? C16 C17 1.538(8) . ? C18 C23 1.520(7) . ? C18 C19 1.522(7) . ? C19 C20 1.522(7) . ? C20 C21 1.521(8) . ? C21 C22 1.497(9) . ? C22 C23 1.559(8) . ? C24 C25 1.333(9) . ? C24 C29 1.338(9) . ? C24 C30 1.464(10) . ? C25 C26 1.343(9) . ? C26 C27 1.355(9) . ? C27 C28 1.344(9) . ? C28 C29 1.371(9) . ? 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 C2 Mo1 O2 166.80(14) 2 . ? C2 Mo1 O3 90.64(14) 2 . ? O2 Mo1 O3 79.71(11) . . ? C2 Mo1 Mo1 57.96(12) 2 2 ? O2 Mo1 Mo1 135.00(8) . 2 ? O3 Mo1 Mo1 135.99(8) . 2 ? C2 Mo1 O1 101.08(15) 2 . ? O2 Mo1 O1 67.76(12) . . ? O3 Mo1 O1 74.28(11) . . ? Mo1 Mo1 O1 136.54(8) 2 . ? C2 Mo1 Zn1 129.64(13) 2 . ? O2 Mo1 Zn1 48.08(8) . . ? O3 Mo1 Zn1 110.22(8) . . ? Mo1 Mo1 Zn1 113.591(14) 2 . ? O1 Mo1 Zn1 47.63(8) . . ? C2 Mo1 Zn3 47.24(11) 2 . ? O2 Mo1 Zn3 120.09(8) . . ? O3 Mo1 Zn3 48.83(8) . . ? Mo1 Mo1 Zn3 104.86(2) 2 . ? O1 Mo1 Zn3 70.11(8) . . ? Zn1 Mo1 Zn3 117.16(2) . . ? C2 Mo1 Zn2 122.25(12) 2 . ? O2 Mo1 Zn2 44.83(8) . . ? O3 Mo1 Zn2 43.59(8) . . ? Mo1 Mo1 Zn2 179.26(3) 2 . ? O1 Mo1 Zn2 44.20(8) . . ? Zn1 Mo1 Zn2 66.887(18) . . ? Zn3 Mo1 Zn2 75.281(19) . . ? C3 Zn1 O1 132.1(2) . . ? C3 Zn1 O2 134.3(2) . . ? O1 Zn1 O2 74.26(13) . . ? C3 Zn1 Mo1 169.27(17) . . ? O1 Zn1 Mo1 54.15(8) . . ? O2 Zn1 Mo1 52.65(8) . . ? C4 Zn2 O3 131.39(19) . . ? C4 Zn2 O1 131.89(19) . . ? O3 Zn2 O1 82.63(12) . . ? C4 Zn2 O2 129.8(2) . . ? O3 Zn2 O2 87.10(12) . . ? O1 Zn2 O2 74.06(12) . . ? C4 Zn2 Mo1 177.78(19) . . ? O3 Zn2 Mo1 48.62(8) . . ? O1 Zn2 Mo1 49.97(8) . . ? O2 Zn2 Mo1 48.50(8) . . ? C5 Zn3 C2 143.0(2) . 2 ? C5 Zn3 O3 118.4(2) . . ? C2 Zn3 O3 98.10(16) 2 . ? C5 Zn3 Mo1 160.3(2) . . ? C2 Zn3 Mo1 52.22(13) 2 . ? O3 Zn3 Mo1 52.11(8) . . ? C6 O1 Zn2 122.2(3) . . ? C6 O1 Zn1 120.6(3) . . ? Zn2 O1 Zn1 99.02(14) . . ? C6 O1 Mo1 138.6(3) . . ? Zn2 O1 Mo1 85.82(11) . . ? Zn1 O1 Mo1 78.22(10) . . ? C12 O2 Zn1 123.6(3) . . ? C12 O2 Zn2 125.7(3) . . ? Zn1 O2 Zn2 98.11(14) . . ? C12 O2 Mo1 130.3(3) . . ? Zn1 O2 Mo1 79.27(10) . . ? Zn2 O2 Mo1 86.66(12) . . ? C18 O3 Zn2 120.7(3) . . ? C18 O3 Zn3 116.0(3) . . ? Zn2 O3 Zn3 114.44(15) . . ? C18 O3 Mo1 130.5(3) . . ? Zn2 O3 Mo1 87.79(11) . . ? Zn3 O3 Mo1 79.06(10) . . ? Mo1 C1 Zn1 75.21(7) 2 2 ? Zn3 C2 Mo1 80.54(15) 2 2 ? O1 C6 C11 110.4(4) . . ? O1 C6 C7 111.8(4) . . ? C11 C6 C7 110.8(4) . . ? C6 C7 C8 111.2(5) . . ? C9 C8 C7 109.7(5) . . ? C8 C9 C10 110.6(5) . . ? C11 C10 C9 111.5(5) . . ? C6 C11 C10 110.2(5) . . ? O2 C12 C13 110.6(4) . . ? O2 C12 C17 110.2(4) . . ? C13 C12 C17 110.4(4) . . ? C12 C13 C14 111.6(5) . . ? C15 C14 C13 111.3(5) . . ? C14 C15 C16 109.8(5) . . ? C15 C16 C17 110.9(6) . . ? C12 C17 C16 110.8(5) . . ? O3 C18 C23 110.1(4) . . ? O3 C18 C19 111.7(4) . . ? C23 C18 C19 110.3(4) . . ? C20 C19 C18 111.4(4) . . ? C21 C20 C19 112.3(5) . . ? C22 C21 C20 111.6(5) . . ? C21 C22 C23 112.1(5) . . ? C18 C23 C22 110.5(5) . . ? C25 C24 C29 120.5(12) . . ? C25 C24 C30 117.9(14) . . ? C29 C24 C30 121.4(14) . . ? C24 C25 C26 111.0(12) . . ? C25 C26 C27 125.7(14) . . ? C28 C27 C26 126.3(13) . . ? C27 C28 C29 104.3(12) . . ? C24 C29 C28 131.6(14) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.064 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.102