# Electronic Supplementary Material (ESI) for Green Chemistry # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_test #TrackingRef 'test.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H86 Mo N2 O10' _chemical_formula_sum 'C40 H86 Mo N2 O10' _chemical_formula_weight 851.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7003(3) _cell_length_b 10.0807(4) _cell_length_c 26.1807(10) _cell_angle_alpha 88.397(2) _cell_angle_beta 82.0730(10) _cell_angle_gamma 69.8550(10) _cell_volume 2379.99(15) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 8610 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description Rectangular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 0.326 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8945 _exptl_absorpt_correction_T_max 0.9681 _exptl_absorpt_process_details 'SADABS (BRUKER,2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31760 _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 0.79 _diffrn_reflns_theta_max 28.71 _reflns_number_total 11050 _reflns_number_gt 8989 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEXII, Bruker,2004' _computing_cell_refinement 'APEXII/SAINT, Bruker,2004' _computing_data_reduction 'SAINT PLUS/XPREP, Bruker,2004' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1000P)^2^+0.2000P] 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 11050 _refine_ls_number_parameters 494 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.1433 _refine_ls_wR_factor_gt 0.1233 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.002 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 C1 C -0.0645(3) 0.2898(3) 0.06222(10) 0.0505(6) Uani 1 1 d . . . H1A H -0.1102 0.2192 0.0617 0.076 Uiso 1 1 calc R . . H1B H 0.0412 0.2457 0.0557 0.076 Uiso 1 1 calc R . . H1C H -0.0974 0.3576 0.0361 0.076 Uiso 1 1 calc R . . C2 C -0.0269(3) 0.4650(3) 0.11475(11) 0.0499(6) Uani 1 1 d . . . H2A H -0.0489 0.5290 0.0867 0.075 Uiso 1 1 calc R . . H2B H 0.0779 0.4145 0.1113 0.075 Uiso 1 1 calc R . . H2C H -0.0582 0.5175 0.1469 0.075 Uiso 1 1 calc R . . C3 C -0.2695(3) 0.4403(3) 0.12107(12) 0.0542(6) Uani 1 1 d . . . H3A H -0.2959 0.4986 0.0919 0.081 Uiso 1 1 calc R . . H3B H -0.2965 0.4985 0.1518 0.081 Uiso 1 1 calc R . . H3C H -0.3210 0.3738 0.1243 0.081 Uiso 1 1 calc R . . C4 C -0.0649(3) 0.2514(2) 0.15387(9) 0.0421(5) Uani 1 1 d . . . H4A H 0.0397 0.1970 0.1455 0.051 Uiso 1 1 calc R . . H4B H -0.1191 0.1875 0.1514 0.051 Uiso 1 1 calc R . . C5 C -0.0925(4) 0.3033(3) 0.20926(11) 0.0619(7) Uani 1 1 d . . . H5A H -0.1981 0.3491 0.2197 0.074 Uiso 1 1 calc R . . H5B H -0.0445 0.3722 0.2123 0.074 Uiso 1 1 calc R . . C6 C -0.0320(4) 0.1799(3) 0.24431(12) 0.0690(8) Uani 1 1 d . . . H6A H -0.0881 0.1169 0.2437 0.083 Uiso 1 1 calc R . . H6B H 0.0702 0.1275 0.2307 0.083 Uiso 1 1 calc R . . C7 C -0.0384(5) 0.2239(4) 0.29961(13) 0.0799(10) Uani 1 1 d . . . H7A H 0.0049 0.2974 0.2998 0.096 Uiso 1 1 calc R . . H7B H -0.1415 0.2640 0.3147 0.096 Uiso 1 1 calc R . . C8 C 0.0401(5) 0.1061(4) 0.33260(13) 0.0851(11) Uani 1 1 d . . . H8A H 0.1381 0.0563 0.3145 0.102 Uiso 1 1 calc R . . H8B H -0.0133 0.0401 0.3368 0.102 Uiso 1 1 calc R . . C9 C 0.0564(5) 0.1504(4) 0.38529(13) 0.0846(11) Uani 1 1 d . . . H9A H -0.0417 0.1927 0.4045 0.102 Uiso 1 1 calc R . . H9B H 0.1021 0.2225 0.3813 0.102 Uiso 1 1 calc R . . C10 C 0.1473(5) 0.0319(4) 0.41663(13) 0.0851(11) Uani 1 1 d . . . H10A H 0.2433 -0.0142 0.3965 0.102 Uiso 1 1 calc R . . H10B H 0.0983 -0.0375 0.4224 0.102 Uiso 1 1 calc R . . C11 C 0.1714(5) 0.0776(4) 0.46836(14) 0.0917(12) Uani 1 1 d . . . H11A H 0.2182 0.1487 0.4626 0.110 Uiso 1 1 calc R . . H11B H 0.0754 0.1218 0.4888 0.110 Uiso 1 1 calc R . . C12 C 0.2644(5) -0.0388(4) 0.49909(14) 0.0905(12) Uani 1 1 d . . . H12A H 0.2175 -0.1099 0.5048 0.109 Uiso 1 1 calc R . . H12B H 0.3602 -0.0829 0.4786 0.109 Uiso 1 1 calc R . . C13 C 0.2888(5) 0.0043(4) 0.54972(15) 0.0941(12) Uani 1 1 d . . . H13A H 0.1926 0.0491 0.5699 0.113 Uiso 1 1 calc R . . H13B H 0.3354 0.0754 0.5438 0.113 Uiso 1 1 calc R . . C14 C 0.3801(5) -0.1084(4) 0.58153(15) 0.0970(13) Uani 1 1 d . . . H14A H 0.3329 -0.1791 0.5877 0.116 Uiso 1 1 calc R . . H14B H 0.4759 -0.1539 0.5612 0.116 Uiso 1 1 calc R . . C15 C 0.4064(6) -0.0658(5) 0.63216(16) 0.1038(14) Uani 1 1 d . . . H15A H 0.4565 0.0026 0.6259 0.125 Uiso 1 1 calc R . . H15B H 0.3106 -0.0176 0.6521 0.125 Uiso 1 1 calc R . . C16 C 0.4939(6) -0.1786(5) 0.66489(18) 0.1155(16) Uani 1 1 d . . . H16A H 0.4437 -0.2470 0.6711 0.139 Uiso 1 1 calc R . . H16B H 0.5895 -0.2269 0.6449 0.139 Uiso 1 1 calc R . . C17 C 0.5198(8) -0.1389(8) 0.7135(2) 0.168(3) Uani 1 1 d . . . H17A H 0.4256 -0.1139 0.7357 0.202 Uiso 1 1 calc R . . H17B H 0.5412 -0.0520 0.7079 0.202 Uiso 1 1 calc R . . C18 C 0.6331(9) -0.2293(10) 0.7447(3) 0.216(5) Uani 1 1 d D . . H18A H 0.7175 -0.2922 0.7225 0.259 Uiso 1 1 calc R . . H18B H 0.6674 -0.1716 0.7653 0.259 Uiso 1 1 calc R . . C19 C 0.5577(11) -0.3102(7) 0.7779(3) 0.251(6) Uani 1 1 d D . . H19A H 0.4748 -0.2463 0.7996 0.377 Uiso 1 1 calc R . . H19B H 0.6256 -0.3717 0.7990 0.377 Uiso 1 1 calc R . . H19C H 0.5232 -0.3656 0.7569 0.377 Uiso 1 1 calc R . . C20 C 0.1777(3) 0.9078(3) 0.05287(11) 0.0541(6) Uani 1 1 d . . . H20A H 0.2261 0.9765 0.0519 0.081 Uiso 1 1 calc R . . H20B H 0.0777 0.9485 0.0697 0.081 Uiso 1 1 calc R . . H20C H 0.1767 0.8791 0.0183 0.081 Uiso 1 1 calc R . . C21 C 0.4125(3) 0.7168(4) 0.05448(11) 0.0649(8) Uani 1 1 d . . . H21A H 0.4651 0.6340 0.0722 0.097 Uiso 1 1 calc R . . H21B H 0.4633 0.7836 0.0535 0.097 Uiso 1 1 calc R . . H21C H 0.4077 0.6910 0.0199 0.097 Uiso 1 1 calc R . . C22 C 0.1805(3) 0.6763(3) 0.08484(12) 0.0564(7) Uani 1 1 d . . . H22A H 0.1771 0.6474 0.0505 0.085 Uiso 1 1 calc R . . H22B H 0.0814 0.7191 0.1022 0.085 Uiso 1 1 calc R . . H22C H 0.2325 0.5953 0.1035 0.085 Uiso 1 1 calc R . . C23 C 0.2576(3) 0.8336(2) 0.13587(9) 0.0442(5) Uani 1 1 d . . . H23A H 0.2926 0.9132 0.1332 0.053 Uiso 1 1 calc R . . H23B H 0.1559 0.8676 0.1527 0.053 Uiso 1 1 calc R . . C24 C 0.3497(4) 0.7251(3) 0.16913(11) 0.0646(8) Uani 1 1 d . . . H24A H 0.4503 0.6861 0.1516 0.078 Uiso 1 1 calc R . . H24B H 0.3104 0.6486 0.1743 0.078 Uiso 1 1 calc R . . C25 C 0.3520(4) 0.7859(4) 0.22092(11) 0.0680(8) Uani 1 1 d . . . H25A H 0.3882 0.8644 0.2157 0.082 Uiso 1 1 calc R . . H25B H 0.2517 0.8221 0.2389 0.082 Uiso 1 1 calc R . . C26 C 0.4475(5) 0.6792(4) 0.25352(13) 0.0889(12) Uani 1 1 d . . . H26A H 0.4125 0.5997 0.2568 0.107 Uiso 1 1 calc R . . H26B H 0.5472 0.6451 0.2349 0.107 Uiso 1 1 calc R . . C27 C 0.4574(4) 0.7228(4) 0.30612(12) 0.0786(10) Uani 1 1 d . . . H27A H 0.3581 0.7580 0.3250 0.094 Uiso 1 1 calc R . . H27B H 0.4953 0.8005 0.3032 0.094 Uiso 1 1 calc R . . C28 C 0.5527(5) 0.6096(4) 0.33678(13) 0.0865(11) Uani 1 1 d . . . H28A H 0.5138 0.5326 0.3399 0.104 Uiso 1 1 calc R . . H28B H 0.6513 0.5734 0.3174 0.104 Uiso 1 1 calc R . . C29 C 0.5668(5) 0.6506(4) 0.38964(13) 0.0845(11) Uani 1 1 d . . . H29A H 0.4684 0.6871 0.4091 0.101 Uiso 1 1 calc R . . H29B H 0.6068 0.7268 0.3867 0.101 Uiso 1 1 calc R . . C30 C 0.6623(5) 0.5346(4) 0.41968(13) 0.0857(11) Uani 1 1 d . . . H30A H 0.6212 0.4591 0.4230 0.103 Uiso 1 1 calc R . . H30B H 0.7601 0.4970 0.3998 0.103 Uiso 1 1 calc R . . C31 C 0.6796(5) 0.5747(4) 0.47262(14) 0.0881(11) Uani 1 1 d . . . H31A H 0.7214 0.6496 0.4693 0.106 Uiso 1 1 calc R . . H31B H 0.5817 0.6130 0.4924 0.106 Uiso 1 1 calc R . . C32 C 0.7737(5) 0.4588(4) 0.50272(14) 0.0849(11) Uani 1 1 d . . . H32A H 0.8709 0.4189 0.4826 0.102 Uiso 1 1 calc R . . H32B H 0.7306 0.3849 0.5069 0.102 Uiso 1 1 calc R . . C33 C 0.7933(5) 0.5009(4) 0.55525(14) 0.0893(11) Uani 1 1 d . . . H33A H 0.8365 0.5748 0.5510 0.107 Uiso 1 1 calc R . . H33B H 0.6959 0.5413 0.5752 0.107 Uiso 1 1 calc R . . C34 C 0.8860(5) 0.3873(4) 0.58575(14) 0.0867(11) Uani 1 1 d . . . H34A H 0.8427 0.3133 0.5898 0.104 Uiso 1 1 calc R . . H34B H 0.9832 0.3470 0.5657 0.104 Uiso 1 1 calc R . . C35 C 0.9065(5) 0.4258(5) 0.63738(14) 0.0938(12) Uani 1 1 d . . . H35A H 0.8089 0.4691 0.6568 0.113 Uiso 1 1 calc R . . H35B H 0.9522 0.4979 0.6330 0.113 Uiso 1 1 calc R . . C36 C 0.9956(5) 0.3130(4) 0.66969(14) 0.0891(11) Uani 1 1 d . . . H36A H 0.9497 0.2411 0.6742 0.107 Uiso 1 1 calc R . . H36B H 1.0931 0.2695 0.6502 0.107 Uiso 1 1 calc R . . C37 C 1.0165(6) 0.3517(5) 0.72095(16) 0.1031(14) Uani 1 1 d . . . H37A H 1.0610 0.4246 0.7167 0.124 Uiso 1 1 calc R . . H37B H 0.9193 0.3932 0.7409 0.124 Uiso 1 1 calc R . . C38 C 1.1063(7) 0.2397(6) 0.75127(18) 0.1248(18) Uani 1 1 d . . . H38A H 1.0736 0.1600 0.7516 0.187 Uiso 1 1 calc R . . H38B H 1.0962 0.2737 0.7860 0.187 Uiso 1 1 calc R . . H38C H 1.2084 0.2117 0.7362 0.187 Uiso 1 1 calc R . . C39 C 0.4171(2) 0.1388(3) 0.10258(10) 0.0462(5) Uani 1 1 d . . . C40 C 0.5184(2) 0.2222(2) 0.08177(9) 0.0381(5) Uani 1 1 d . . . Mo1 Mo 0.713384(18) -0.073842(17) 0.105087(7) 0.03787(9) Uani 1 1 d . . . N1 N -0.10703(19) 0.36266(18) 0.11379(7) 0.0359(4) Uani 1 1 d . . . N2 N 0.2600(2) 0.7813(2) 0.08213(7) 0.0383(4) Uani 1 1 d . . . O1 O 0.65497(17) 0.14908(16) 0.07777(7) 0.0438(4) Uani 1 1 d . . . O2 O 0.48556(17) 0.01280(17) 0.11733(8) 0.0525(4) Uani 1 1 d . . . O3 O 0.6998(2) -0.1061(2) 0.03247(8) 0.0633(5) Uani 1 1 d . . . O4 O 0.8509(2) -0.1309(2) 0.04286(8) 0.0638(5) Uani 1 1 d . . . O5 O 0.7077(2) -0.22732(19) 0.12993(9) 0.0624(5) Uani 1 1 d . . . O6 O 0.86947(19) -0.0443(2) 0.13533(8) 0.0549(4) Uani 1 1 d . . . O7 O 0.7270(2) 0.0206(2) 0.16692(7) 0.0564(5) Uani 1 1 d . . . O8 O 0.4631(2) 0.34596(18) 0.07099(8) 0.0552(5) Uani 1 1 d . . . O9 O 0.2832(2) 0.1896(2) 0.10468(10) 0.0769(7) Uani 1 1 d . . . O10 O 0.2396(2) 0.4005(2) 0.00063(9) 0.0597(5) Uani 1 1 d D . . H1N H 0.225(4) 0.337(3) -0.0105(12) 0.062(10) Uiso 1 1 d D . . H2N H 0.292(3) 0.383(3) 0.0218(9) 0.043(8) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0547(15) 0.0462(13) 0.0489(14) -0.0060(11) -0.0047(11) -0.0157(11) C2 0.0452(13) 0.0357(12) 0.0739(17) 0.0009(11) -0.0100(12) -0.0198(10) C3 0.0317(12) 0.0510(14) 0.0756(17) -0.0032(12) -0.0104(11) -0.0072(10) C4 0.0445(12) 0.0305(10) 0.0503(13) -0.0024(9) -0.0067(10) -0.0111(9) C5 0.0744(19) 0.0501(16) 0.0545(16) -0.0001(12) -0.0077(13) -0.0132(13) C6 0.093(2) 0.0557(17) 0.0551(17) 0.0041(13) -0.0153(15) -0.0191(16) C7 0.097(3) 0.070(2) 0.0615(19) 0.0036(16) -0.0150(17) -0.0135(19) C8 0.124(3) 0.067(2) 0.0575(19) 0.0046(16) -0.0193(19) -0.023(2) C9 0.121(3) 0.067(2) 0.060(2) 0.0032(16) -0.0230(19) -0.020(2) C10 0.114(3) 0.068(2) 0.063(2) 0.0019(16) -0.0220(19) -0.013(2) C11 0.122(3) 0.075(2) 0.069(2) 0.0022(18) -0.026(2) -0.018(2) C12 0.111(3) 0.078(2) 0.068(2) 0.0034(18) -0.022(2) -0.011(2) C13 0.122(3) 0.074(2) 0.076(2) 0.0025(19) -0.031(2) -0.015(2) C14 0.118(3) 0.084(3) 0.078(2) 0.001(2) -0.027(2) -0.016(2) C15 0.125(4) 0.083(3) 0.081(3) 0.003(2) -0.030(2) -0.003(2) C16 0.129(4) 0.090(3) 0.100(3) 0.012(3) -0.021(3) -0.001(3) C17 0.167(6) 0.208(7) 0.083(3) 0.029(4) -0.050(4) 0.005(5) C18 0.164(7) 0.272(11) 0.155(7) 0.063(7) -0.008(5) -0.011(7) C19 0.370(14) 0.109(6) 0.172(8) 0.021(5) 0.033(8) 0.020(7) C20 0.0571(16) 0.0424(13) 0.0618(16) 0.0098(11) -0.0140(12) -0.0140(11) C21 0.0397(14) 0.081(2) 0.0570(16) -0.0037(14) 0.0053(11) -0.0033(13) C22 0.0573(16) 0.0417(13) 0.0794(19) -0.0003(13) -0.0256(14) -0.0222(12) C23 0.0439(13) 0.0392(12) 0.0495(13) -0.0034(10) -0.0042(10) -0.0148(10) C24 0.078(2) 0.0536(16) 0.0558(16) -0.0021(13) -0.0223(14) -0.0092(14) C25 0.077(2) 0.074(2) 0.0513(16) 0.0000(14) -0.0185(14) -0.0192(16) C26 0.117(3) 0.076(2) 0.060(2) -0.0040(17) -0.032(2) -0.008(2) C27 0.099(3) 0.074(2) 0.0577(18) 0.0014(16) -0.0300(17) -0.0165(19) C28 0.110(3) 0.074(2) 0.065(2) -0.0034(17) -0.0317(19) -0.010(2) C29 0.108(3) 0.081(2) 0.063(2) 0.0055(17) -0.0348(19) -0.024(2) C30 0.115(3) 0.073(2) 0.062(2) 0.0037(17) -0.0329(19) -0.015(2) C31 0.109(3) 0.079(2) 0.071(2) 0.0049(18) -0.037(2) -0.017(2) C32 0.107(3) 0.073(2) 0.067(2) -0.0003(17) -0.0335(19) -0.013(2) C33 0.112(3) 0.084(3) 0.066(2) 0.0067(18) -0.037(2) -0.018(2) C34 0.109(3) 0.069(2) 0.073(2) 0.0045(17) -0.033(2) -0.012(2) C35 0.116(3) 0.088(3) 0.069(2) 0.0066(19) -0.040(2) -0.014(2) C36 0.112(3) 0.074(2) 0.072(2) 0.0056(18) -0.036(2) -0.013(2) C37 0.140(4) 0.084(3) 0.083(3) 0.009(2) -0.047(3) -0.024(3) C38 0.154(5) 0.131(4) 0.091(3) 0.027(3) -0.063(3) -0.035(4) C39 0.0298(11) 0.0420(12) 0.0642(15) 0.0033(11) -0.0087(10) -0.0083(9) C40 0.0388(11) 0.0291(10) 0.0453(12) -0.0009(9) -0.0086(9) -0.0093(8) Mo1 0.03019(13) 0.02707(11) 0.05374(15) -0.00196(8) -0.00644(8) -0.00605(7) N1 0.0313(9) 0.0295(8) 0.0470(10) -0.0040(7) -0.0065(7) -0.0099(7) N2 0.0335(9) 0.0383(9) 0.0421(10) -0.0027(8) -0.0047(7) -0.0112(7) O1 0.0351(8) 0.0338(8) 0.0630(10) 0.0050(7) -0.0038(7) -0.0138(6) O2 0.0305(8) 0.0400(9) 0.0867(13) 0.0143(8) -0.0057(8) -0.0137(7) O3 0.0729(13) 0.0570(12) 0.0654(12) -0.0094(9) -0.0215(10) -0.0239(10) O4 0.0504(11) 0.0660(13) 0.0635(12) -0.0152(10) 0.0023(9) -0.0080(9) O5 0.0659(12) 0.0323(9) 0.0884(14) 0.0089(9) -0.0159(10) -0.0144(8) O6 0.0360(9) 0.0551(11) 0.0713(12) -0.0072(9) -0.0123(8) -0.0100(8) O7 0.0512(10) 0.0557(11) 0.0568(11) -0.0110(9) -0.0053(8) -0.0115(8) O8 0.0597(11) 0.0330(9) 0.0700(12) 0.0099(8) -0.0192(9) -0.0090(8) O9 0.0286(10) 0.0649(13) 0.129(2) 0.0133(13) -0.0124(10) -0.0060(8) O10 0.0639(13) 0.0466(11) 0.0659(13) 0.0025(10) -0.0209(10) -0.0112(9) _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 C1 N1 1.492(3) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 N1 1.493(3) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 N1 1.486(3) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 N1 1.505(3) . ? C4 C5 1.512(4) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.522(4) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.513(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.495(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.507(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.516(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.516(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.502(5) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.480(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.493(5) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.486(5) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.493(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.424(7) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.491(8) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.468(2) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 N2 1.504(3) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 N2 1.485(3) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 N2 1.504(3) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.497(4) . ? C23 N2 1.511(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.510(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.491(4) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.482(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.493(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.493(5) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.499(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.502(5) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.494(5) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.506(5) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.482(5) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.475(5) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.492(5) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.467(5) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.458(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 O9 1.215(3) . ? C39 O2 1.291(3) . ? C39 C40 1.537(3) . ? C40 O8 1.219(3) . ? C40 O1 1.266(3) . ? Mo1 O5 1.6772(18) . ? Mo1 O6 1.9137(17) . ? Mo1 O4 1.9208(19) . ? Mo1 O7 1.9431(18) . ? Mo1 O3 1.967(2) . ? Mo1 O2 2.0592(16) . ? Mo1 O1 2.2422(15) . ? O3 O4 1.462(3) . ? O6 O7 1.454(2) . ? O10 H1N 0.773(17) . ? O10 H2N 0.781(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 N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 H2A 109.5 . . ? N1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? N1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C5 116.47(18) . . ? N1 C4 H4A 108.2 . . ? C5 C4 H4A 108.2 . . ? N1 C4 H4B 108.2 . . ? C5 C4 H4B 108.2 . . ? H4A C4 H4B 107.3 . . ? C4 C5 C6 110.0(2) . . ? C4 C5 H5A 109.7 . . ? C6 C5 H5A 109.7 . . ? C4 C5 H5B 109.7 . . ? C6 C5 H5B 109.7 . . ? H5A C5 H5B 108.2 . . ? C7 C6 C5 113.7(3) . . ? C7 C6 H6A 108.8 . . ? C5 C6 H6A 108.8 . . ? C7 C6 H6B 108.8 . . ? C5 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? C8 C7 C6 114.2(3) . . ? C8 C7 H7A 108.7 . . ? C6 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? C6 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C7 C8 C9 115.3(3) . . ? C7 C8 H8A 108.4 . . ? C9 C8 H8A 108.4 . . ? C7 C8 H8B 108.4 . . ? C9 C8 H8B 108.4 . . ? H8A C8 H8B 107.5 . . ? C8 C9 C10 114.8(3) . . ? C8 C9 H9A 108.6 . . ? C10 C9 H9A 108.6 . . ? C8 C9 H9B 108.6 . . ? C10 C9 H9B 108.6 . . ? H9A C9 H9B 107.5 . . ? C9 C10 C11 114.9(3) . . ? C9 C10 H10A 108.5 . . ? C11 C10 H10A 108.5 . . ? C9 C10 H10B 108.5 . . ? C11 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? C12 C11 C10 115.1(3) . . ? C12 C11 H11A 108.5 . . ? C10 C11 H11A 108.5 . . ? C12 C11 H11B 108.5 . . ? C10 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? C13 C12 C11 115.8(3) . . ? C13 C12 H12A 108.3 . . ? C11 C12 H12A 108.3 . . ? C13 C12 H12B 108.3 . . ? C11 C12 H12B 108.3 . . ? H12A C12 H12B 107.4 . . ? C12 C13 C14 117.4(3) . . ? C12 C13 H13A 108.0 . . ? C14 C13 H13A 108.0 . . ? C12 C13 H13B 108.0 . . ? C14 C13 H13B 108.0 . . ? H13A C13 H13B 107.2 . . ? C15 C14 C13 117.8(4) . . ? C15 C14 H14A 107.9 . . ? C13 C14 H14A 107.9 . . ? C15 C14 H14B 107.9 . . ? C13 C14 H14B 107.9 . . ? H14A C14 H14B 107.2 . . ? C16 C15 C14 118.1(4) . . ? C16 C15 H15A 107.8 . . ? C14 C15 H15A 107.8 . . ? C16 C15 H15B 107.8 . . ? C14 C15 H15B 107.8 . . ? H15A C15 H15B 107.1 . . ? C17 C16 C15 118.5(5) . . ? C17 C16 H16A 107.7 . . ? C15 C16 H16A 107.7 . . ? C17 C16 H16B 107.7 . . ? C15 C16 H16B 107.7 . . ? H16A C16 H16B 107.1 . . ? C16 C17 C18 125.1(7) . . ? C16 C17 H17A 106.0 . . ? C18 C17 H17A 106.0 . . ? C16 C17 H17B 106.0 . . ? C18 C17 H17B 106.0 . . ? H17A C17 H17B 106.3 . . ? C19 C18 C17 105.4(7) . . ? C19 C18 H18A 110.7 . . ? C17 C18 H18A 110.7 . . ? C19 C18 H18B 110.7 . . ? C17 C18 H18B 110.7 . . ? H18A C18 H18B 108.8 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N2 C20 H20A 109.5 . . ? N2 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N2 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N2 C21 H21A 109.5 . . ? N2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N2 C22 H22A 109.5 . . ? N2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 N2 114.5(2) . . ? C24 C23 H23A 108.6 . . ? N2 C23 H23A 108.6 . . ? C24 C23 H23B 108.6 . . ? N2 C23 H23B 108.6 . . ? H23A C23 H23B 107.6 . . ? C23 C24 C25 112.2(2) . . ? C23 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C23 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C26 C25 C24 112.3(3) . . ? C26 C25 H25A 109.1 . . ? C24 C25 H25A 109.1 . . ? C26 C25 H25B 109.1 . . ? C24 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C27 C26 C25 118.4(3) . . ? C27 C26 H26A 107.7 . . ? C25 C26 H26A 107.7 . . ? C27 C26 H26B 107.7 . . ? C25 C26 H26B 107.7 . . ? H26A C26 H26B 107.1 . . ? C26 C27 C28 115.3(3) . . ? C26 C27 H27A 108.4 . . ? C28 C27 H27A 108.4 . . ? C26 C27 H27B 108.4 . . ? C28 C27 H27B 108.4 . . ? H27A C27 H27B 107.5 . . ? C29 C28 C27 116.6(3) . . ? C29 C28 H28A 108.1 . . ? C27 C28 H28A 108.1 . . ? C29 C28 H28B 108.1 . . ? C27 C28 H28B 108.1 . . ? H28A C28 H28B 107.3 . . ? C28 C29 C30 115.5(3) . . ? C28 C29 H29A 108.4 . . ? C30 C29 H29A 108.4 . . ? C28 C29 H29B 108.4 . . ? C30 C29 H29B 108.4 . . ? H29A C29 H29B 107.5 . . ? C31 C30 C29 116.2(3) . . ? C31 C30 H30A 108.2 . . ? C29 C30 H30A 108.2 . . ? C31 C30 H30B 108.2 . . ? C29 C30 H30B 108.2 . . ? H30A C30 H30B 107.4 . . ? C32 C31 C30 116.2(3) . . ? C32 C31 H31A 108.2 . . ? C30 C31 H31A 108.2 . . ? C32 C31 H31B 108.2 . . ? C30 C31 H31B 108.2 . . ? H31A C31 H31B 107.4 . . ? C31 C32 C33 115.7(3) . . ? C31 C32 H32A 108.3 . . ? C33 C32 H32A 108.3 . . ? C31 C32 H32B 108.3 . . ? C33 C32 H32B 108.3 . . ? H32A C32 H32B 107.4 . . ? C34 C33 C32 116.5(3) . . ? C34 C33 H33A 108.2 . . ? C32 C33 H33A 108.2 . . ? C34 C33 H33B 108.2 . . ? C32 C33 H33B 108.2 . . ? H33A C33 H33B 107.3 . . ? C35 C34 C33 117.5(3) . . ? C35 C34 H34A 107.9 . . ? C33 C34 H34A 107.9 . . ? C35 C34 H34B 107.9 . . ? C33 C34 H34B 107.9 . . ? H34A C34 H34B 107.2 . . ? C34 C35 C36 118.8(3) . . ? C34 C35 H35A 107.6 . . ? C36 C35 H35A 107.6 . . ? C34 C35 H35B 107.6 . . ? C36 C35 H35B 107.6 . . ? H35A C35 H35B 107.0 . . ? C37 C36 C35 118.8(3) . . ? C37 C36 H36A 107.6 . . ? C35 C36 H36A 107.6 . . ? C37 C36 H36B 107.6 . . ? C35 C36 H36B 107.6 . . ? H36A C36 H36B 107.1 . . ? C38 C37 C36 117.6(4) . . ? C38 C37 H37A 107.9 . . ? C36 C37 H37A 107.9 . . ? C38 C37 H37B 107.9 . . ? C36 C37 H37B 107.9 . . ? H37A C37 H37B 107.2 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O9 C39 O2 123.6(2) . . ? O9 C39 C40 121.6(2) . . ? O2 C39 C40 114.80(18) . . ? O8 C40 O1 127.3(2) . . ? O8 C40 C39 119.4(2) . . ? O1 C40 C39 113.27(18) . . ? O5 Mo1 O6 103.35(9) . . ? O5 Mo1 O4 103.49(10) . . ? O6 Mo1 O4 87.28(9) . . ? O5 Mo1 O7 100.05(10) . . ? O6 Mo1 O7 44.29(8) . . ? O4 Mo1 O7 130.00(8) . . ? O5 Mo1 O3 99.97(10) . . ? O6 Mo1 O3 129.97(9) . . ? O4 Mo1 O3 44.16(9) . . ? O7 Mo1 O3 159.96(9) . . ? O5 Mo1 O2 90.96(8) . . ? O6 Mo1 O2 134.37(8) . . ? O4 Mo1 O2 131.55(8) . . ? O7 Mo1 O2 90.94(8) . . ? O3 Mo1 O2 88.17(9) . . ? O5 Mo1 O1 164.58(8) . . ? O6 Mo1 O1 87.45(7) . . ? O4 Mo1 O1 87.78(8) . . ? O7 Mo1 O1 79.88(7) . . ? O3 Mo1 O1 80.67(8) . . ? O2 Mo1 O1 73.64(6) . . ? C3 N1 C2 109.55(18) . . ? C3 N1 C1 108.4(2) . . ? C2 N1 C1 108.44(19) . . ? C3 N1 C4 111.03(18) . . ? C2 N1 C4 111.58(18) . . ? C1 N1 C4 107.70(17) . . ? C21 N2 C22 109.8(2) . . ? C21 N2 C20 108.7(2) . . ? C22 N2 C20 109.04(19) . . ? C21 N2 C23 112.8(2) . . ? C22 N2 C23 109.63(19) . . ? C20 N2 C23 106.77(18) . . ? C40 O1 Mo1 116.72(13) . . ? C39 O2 Mo1 121.20(14) . . ? O4 O3 Mo1 66.23(11) . . ? O3 O4 Mo1 69.61(11) . . ? O7 O6 Mo1 68.93(10) . . ? O6 O7 Mo1 66.78(10) . . ? H1N O10 H2N 116(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C4 C5 C6 -175.0(2) . . . . ? C4 C5 C6 C7 173.2(3) . . . . ? C5 C6 C7 C8 -171.7(3) . . . . ? C6 C7 C8 C9 170.8(4) . . . . ? C7 C8 C9 C10 -175.0(4) . . . . ? C8 C9 C10 C11 176.6(4) . . . . ? C9 C10 C11 C12 -178.7(4) . . . . ? C10 C11 C12 C13 -180.0(4) . . . . ? C11 C12 C13 C14 179.8(4) . . . . ? C12 C13 C14 C15 179.4(5) . . . . ? C13 C14 C15 C16 178.2(5) . . . . ? C14 C15 C16 C17 179.9(6) . . . . ? C15 C16 C17 C18 -164.2(7) . . . . ? C16 C17 C18 C19 -89.6(10) . . . . ? N2 C23 C24 C25 175.9(2) . . . . ? C23 C24 C25 C26 -178.2(3) . . . . ? C24 C25 C26 C27 -178.4(4) . . . . ? C25 C26 C27 C28 178.9(4) . . . . ? C26 C27 C28 C29 179.1(4) . . . . ? C27 C28 C29 C30 179.6(4) . . . . ? C28 C29 C30 C31 179.0(4) . . . . ? C29 C30 C31 C32 179.5(4) . . . . ? C30 C31 C32 C33 178.6(4) . . . . ? C31 C32 C33 C34 179.8(4) . . . . ? C32 C33 C34 C35 -179.9(4) . . . . ? C33 C34 C35 C36 178.2(4) . . . . ? C34 C35 C36 C37 179.7(4) . . . . ? C35 C36 C37 C38 -178.9(5) . . . . ? O9 C39 C40 O8 6.1(4) . . . . ? O2 C39 C40 O8 -173.9(2) . . . . ? O9 C39 C40 O1 -173.7(3) . . . . ? O2 C39 C40 O1 6.3(3) . . . . ? C5 C4 N1 C3 -64.0(3) . . . . ? C5 C4 N1 C2 58.5(3) . . . . ? C5 C4 N1 C1 177.4(2) . . . . ? C24 C23 N2 C21 -54.0(3) . . . . ? C24 C23 N2 C22 68.7(3) . . . . ? C24 C23 N2 C20 -173.3(2) . . . . ? O8 C40 O1 Mo1 177.3(2) . . . . ? C39 C40 O1 Mo1 -3.0(2) . . . . ? O5 Mo1 O1 C40 -3.0(4) . . . . ? O6 Mo1 O1 C40 -138.11(17) . . . . ? O4 Mo1 O1 C40 134.51(17) . . . . ? O7 Mo1 O1 C40 -94.16(17) . . . . ? O3 Mo1 O1 C40 90.66(17) . . . . ? O2 Mo1 O1 C40 -0.17(16) . . . . ? O9 C39 O2 Mo1 173.1(2) . . . . ? C40 C39 O2 Mo1 -7.0(3) . . . . ? O5 Mo1 O2 C39 -176.6(2) . . . . ? O6 Mo1 O2 C39 73.5(2) . . . . ? O4 Mo1 O2 C39 -67.5(2) . . . . ? O7 Mo1 O2 C39 83.3(2) . . . . ? O3 Mo1 O2 C39 -76.7(2) . . . . ? O1 Mo1 O2 C39 4.15(19) . . . . ? O5 Mo1 O3 O4 -99.15(14) . . . . ? O6 Mo1 O3 O4 17.81(16) . . . . ? O7 Mo1 O3 O4 82.5(3) . . . . ? O2 Mo1 O3 O4 170.20(12) . . . . ? O1 Mo1 O3 O4 96.48(12) . . . . ? O5 Mo1 O4 O3 90.49(13) . . . . ? O6 Mo1 O4 O3 -166.43(13) . . . . ? O7 Mo1 O4 O3 -153.68(13) . . . . ? O2 Mo1 O4 O3 -13.14(16) . . . . ? O1 Mo1 O4 O3 -78.88(12) . . . . ? O5 Mo1 O6 O7 -90.78(13) . . . . ? O4 Mo1 O6 O7 165.99(13) . . . . ? O3 Mo1 O6 O7 153.67(13) . . . . ? O2 Mo1 O6 O7 14.06(16) . . . . ? O1 Mo1 O6 O7 78.09(11) . . . . ? O5 Mo1 O7 O6 98.86(13) . . . . ? O4 Mo1 O7 O6 -18.40(16) . . . . ? O3 Mo1 O7 O6 -82.8(3) . . . . ? O2 Mo1 O7 O6 -170.00(11) . . . . ? O1 Mo1 O7 O6 -96.80(11) . . . . ? _diffrn_measured_fraction_theta_max 0.898 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.784 _refine_diff_density_min -0.515 _refine_diff_density_rms 0.097 _database_code_depnum_ccdc_archive 'CCDC 918215'