# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Carlos Murillo' _publ_contact_author_address ; Department of Chemistry Laboratory for Molecular Structure & Bonding Texas A&M University Box 30012 College Station TX 77842-3012 UNITED STATES OF AMERICA ; _publ_contact_author_email MURILLO@TAMU.EDU _publ_section_title ; Exceptionally strong electronic coupling between [Mo2] units linked by substituted zwitterionic quinones ; loop_ _publ_author_name 'Carlos Murillo' 'F. A. Cotton' 'Jia-Yi Jin.' 'Zhong Li.' data_jjin _database_code_depnum_ccdc_archive 'CCDC 652613' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (Mo2(DAniF)3)2(cis-C8H8N2O2),5THF _chemical_melting_point ? _chemical_formula_moiety C118H138Mo4N14O19 _chemical_formula_sum 'C118 H138 Mo4 N14 O19' _chemical_formula_weight 2440.18 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.5233(18) _cell_length_b 24.371(3) _cell_length_c 29.569(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.110(2) _cell_angle_gamma 90.00 _cell_volume 11440(2) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 7988 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 27.16 _exptl_crystal_description block _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.417 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5056 _exptl_absorpt_coefficient_mu 0.501 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8807 _exptl_absorpt_correction_T_max 0.9064 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER-SMART 1000' _diffrn_measurement_method w/scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 85093 _diffrn_reflns_av_R_equivalents 0.0682 _diffrn_reflns_av_sigmaI/netI 0.0643 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 20337 _reflns_number_gt 14690 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0645P)^2^+57.5654P] 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 20337 _refine_ls_number_parameters 1274 _refine_ls_number_restraints 1800 _refine_ls_R_factor_all 0.1030 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1835 _refine_ls_wR_factor_gt 0.1387 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.001 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 Mo2 Mo 0.40135(3) 0.82806(2) -0.057554(17) 0.03221(12) Uani 1 1 d . . . Mo1 Mo 0.27316(3) 0.83420(2) -0.061116(17) 0.03389(12) Uani 1 1 d . . . Mo4 Mo 0.47471(3) 0.56120(2) 0.145179(17) 0.03267(12) Uani 1 1 d . . . Mo3 Mo 0.34906(3) 0.56040(2) 0.147313(18) 0.03323(12) Uani 1 1 d . . . O1 O 0.4321(2) 0.76234(16) -0.01135(13) 0.0372(10) Uani 1 1 d . . . O8 O 0.4686(2) 0.61752(15) 0.09272(13) 0.0344(10) Uani 1 1 d . . . N1 N 0.2599(3) 0.7716(2) -0.01446(17) 0.0387(13) Uani 1 1 d . . . N8 N 0.3005(3) 0.6233(2) 0.09733(16) 0.0350(13) Uani 1 1 d . . . C1 C 0.3096(4) 0.7342(2) 0.01327(18) 0.0326(14) Uani 1 1 d . . . C2 C 0.3976(4) 0.7302(2) 0.01255(18) 0.0332(14) Uani 1 1 d . . . C3 C 0.4458(4) 0.6893(2) 0.03984(19) 0.0342(14) Uani 1 1 d . . . H3A H 0.5021 0.6860 0.0391 0.041 Uiso 1 1 calc R . . C4 C 0.4172(3) 0.6527(2) 0.06824(19) 0.0351(15) Uani 1 1 d . . . C5 C 0.3300(3) 0.6573(2) 0.07031(18) 0.0304(14) Uani 1 1 d . . . C6 C 0.2806(4) 0.6987(2) 0.0425(2) 0.0371(16) Uani 1 1 d . . . H6A H 0.2246 0.7027 0.0436 0.044 Uiso 1 1 calc R . . C7 C 0.1698(3) 0.7710(3) -0.0148(2) 0.0465(18) Uani 1 1 d . . . H7A H 0.1655 0.7772 0.0169 0.070 Uiso 1 1 calc R . . H7B H 0.1453 0.7356 -0.0260 0.070 Uiso 1 1 calc R . . H7C H 0.1398 0.7997 -0.0355 0.070 Uiso 1 1 calc R . . C8 C 0.2129(4) 0.6347(3) 0.09832(18) 0.0464(17) Uani 1 1 d . . . H8A H 0.1752 0.6311 0.0668 0.070 Uiso 1 1 calc R . . H8B H 0.2094 0.6718 0.1096 0.070 Uiso 1 1 calc R . . H8C H 0.1966 0.6088 0.1191 0.070 Uiso 1 1 calc R . . O1_1 O -0.06497(14) 0.66126(13) -0.14897(19) 0.0647(12) Uani 1 1 d DU . . O2_1 O 0.64345(16) 0.68949(19) -0.17887(9) 0.0606(11) Uani 1 1 d DU . . N1_1 N 0.23955(13) 0.77459(13) -0.11716(14) 0.0358(9) Uani 1 1 d DU . . N2_1 N 0.37920(12) 0.76980(15) -0.11390(11) 0.0324(9) Uani 1 1 d DU . . C1_1 C 0.16165(14) 0.74584(10) -0.12759(19) 0.0401(10) Uani 1 1 d DU . . C2_1 C 0.08572(15) 0.77286(13) -0.1453(2) 0.0469(11) Uani 1 1 d DU . . H2B_1 H 0.0859 0.8105 -0.1523 0.056 Uiso 1 1 calc R . . C3_1 C 0.00915(18) 0.74547(11) -0.1529(2) 0.0509(12) Uani 1 1 d DU . . H3A_1 H -0.0418 0.7646 -0.1646 0.061 Uiso 1 1 calc R . . C4_1 C 0.00819(14) 0.69088(11) -0.1434(2) 0.0527(11) Uani 1 1 d DU . . C5_1 C 0.08245(15) 0.66278(14) -0.1266(2) 0.0524(12) Uani 1 1 d DU . . H5B_1 H 0.0813 0.6249 -0.1207 0.063 Uiso 1 1 calc R . . C6_1 C 0.15912(18) 0.68974(12) -0.1182(2) 0.0459(11) Uani 1 1 d DU . . H6A_1 H 0.2096 0.6702 -0.1063 0.055 Uiso 1 1 calc R . . C7_1 C -0.1413(2) 0.6866(3) -0.1647(3) 0.083(2) Uani 1 1 d DU . . H7D_1 H -0.1858 0.6607 -0.1647 0.124 Uiso 1 1 calc R . . H7E_1 H -0.1483 0.7000 -0.1965 0.124 Uiso 1 1 calc R . . H7F_1 H -0.1440 0.7172 -0.1442 0.124 Uiso 1 1 calc R . . C8_1 C 0.30146(14) 0.75226(18) -0.13112(15) 0.0338(10) Uani 1 1 d DU . . H8D_1 H 0.2899 0.7238 -0.1534 0.041 Uiso 1 1 calc R . . C9_1 C 0.44431(14) 0.7492(2) -0.13175(8) 0.0371(9) Uani 1 1 d DU . . C10_1 C 0.52153(15) 0.7360(2) -0.10106(11) 0.0481(11) Uani 1 1 d DU . . H10A_1 H 0.5301 0.7409 -0.0685 0.058 Uiso 1 1 calc R . . C11_1 C 0.5860(2) 0.7159(2) -0.11745(9) 0.0534(11) Uani 1 1 d DU . . H11A_1 H 0.6376 0.7067 -0.0959 0.064 Uiso 1 1 calc R . . C12_1 C 0.57629(16) 0.7092(2) -0.16456(9) 0.0498(10) Uani 1 1 d DU . . C13_1 C 0.50037(16) 0.7229(2) -0.19547(11) 0.0439(11) Uani 1 1 d DU . . H13A_1 H 0.4925 0.7187 -0.2280 0.053 Uiso 1 1 calc R . . C14_1 C 0.43532(19) 0.7431(2) -0.17919(10) 0.0415(10) Uani 1 1 d DU . . H14A_1 H 0.3841 0.7528 -0.2009 0.050 Uiso 1 1 calc R . . C15_1 C 0.6333(4) 0.6769(3) -0.22536(12) 0.0610(18) Uani 1 1 d DU . . H15A_1 H 0.6856 0.6623 -0.2292 0.091 Uiso 1 1 calc R . . H15B_1 H 0.6180 0.7098 -0.2443 0.091 Uiso 1 1 calc R . . H15C_1 H 0.5890 0.6498 -0.2355 0.091 Uiso 1 1 calc R . . O1_2 O 0.06871(18) 0.94802(17) 0.09760(10) 0.0822(12) Uani 1 1 d DU . . O2_2 O 0.77536(14) 0.94870(16) 0.06728(19) 0.0899(14) Uani 1 1 d DU . . N1_2 N 0.30001(13) 0.89057(18) -0.00162(11) 0.0444(10) Uani 1 1 d DU . . N2_2 N 0.43949(13) 0.88230(16) 0.00140(13) 0.0401(9) Uani 1 1 d DU . . C1_2 C 0.24078(17) 0.90440(13) 0.02345(10) 0.0544(10) Uani 1 1 d DU . . C2_2 C 0.23518(19) 0.87440(17) 0.06228(11) 0.0569(11) Uani 1 1 d DU . . H2C_2 H 0.2712 0.8443 0.0722 0.068 Uiso 1 1 calc R . . C3_2 C 0.1775(2) 0.88779(15) 0.08699(13) 0.0633(11) Uani 1 1 d DU . . H3B_2 H 0.1746 0.8666 0.1130 0.076 Uiso 1 1 calc R . . C4_2 C 0.12513(19) 0.93155(14) 0.07355(11) 0.0711(10) Uani 1 1 d DU . . C5_2 C 0.1316(2) 0.96343(17) 0.03645(12) 0.0719(12) Uani 1 1 d DU . . H5C_2 H 0.0970 0.9945 0.0279 0.086 Uiso 1 1 calc R . . C6_2 C 0.1889(2) 0.95033(16) 0.01138(14) 0.0654(12) Uani 1 1 d DU . . H6B_2 H 0.1926 0.9726 -0.0139 0.078 Uiso 1 1 calc R . . C7_2 C 0.0658(4) 0.9213(3) 0.13759(16) 0.091(2) Uani 1 1 d DU . . H7G_2 H 0.0240 0.9385 0.1504 0.137 Uiso 1 1 calc R . . H7H_2 H 0.1206 0.9231 0.1605 0.137 Uiso 1 1 calc R . . H7I_2 H 0.0506 0.8832 0.1303 0.137 Uiso 1 1 calc R . . C8_2 C 0.38015(15) 0.9009(2) 0.01916(15) 0.0439(11) Uani 1 1 d DU . . H8E_2 H 0.3949 0.9218 0.0470 0.053 Uiso 1 1 calc R . . C9_2 C 0.52446(14) 0.89761(11) 0.02245(19) 0.0488(10) Uani 1 1 d DU . . C10_2 C 0.58938(15) 0.86198(14) 0.0220(2) 0.0581(12) Uani 1 1 d DU . . H10B_2 H 0.5766 0.8260 0.0109 0.070 Uiso 1 1 calc R . . C11_2 C 0.67263(18) 0.87821(12) 0.0375(2) 0.0667(12) Uani 1 1 d DU . . H11B_2 H 0.7156 0.8530 0.0374 0.080 Uiso 1 1 calc R . . C12_2 C 0.69321(14) 0.93043(12) 0.0530(2) 0.0751(11) Uani 1 1 d DU . . C13_2 C 0.62944(15) 0.96554(15) 0.0554(2) 0.0703(13) Uani 1 1 d DU . . H13B_2 H 0.6427 1.0008 0.0682 0.084 Uiso 1 1 calc R . . C14_2 C 0.54619(18) 0.94971(13) 0.0394(2) 0.0592(12) Uani 1 1 d DU . . H14B_2 H 0.5036 0.9750 0.0401 0.071 Uiso 1 1 calc R . . C15_2 C 0.8386(2) 0.9189(3) 0.0574(3) 0.110(3) Uani 1 1 d DU . . H15D_2 H 0.8885 0.9416 0.0622 0.165 Uiso 1 1 calc R . . H15E_2 H 0.8207 0.9068 0.0248 0.165 Uiso 1 1 calc R . . H15F_2 H 0.8513 0.8872 0.0780 0.165 Uiso 1 1 calc R . . O1_3 O -0.07936(14) 0.9572(2) -0.20381(13) 0.0720(12) Uani 1 1 d DU . . O2_3 O 0.64743(17) 0.97578(15) -0.17812(12) 0.0798(12) Uani 1 1 d DU . . N1_3 N 0.25213(13) 0.89854(16) -0.11212(12) 0.0368(9) Uani 1 1 d DU . . N2_3 N 0.39233(13) 0.89287(15) -0.10757(11) 0.0354(9) Uani 1 1 d DU . . C1_3 C 0.17038(14) 0.91873(19) -0.13471(10) 0.0430(10) Uani 1 1 d DU . . C2_3 C 0.10757(15) 0.9139(2) -0.11204(12) 0.0488(11) Uani 1 1 d DU . . H2D_3 H 0.1216 0.9013 -0.0808 0.059 Uiso 1 1 calc R . . C3_3 C 0.02446(19) 0.9273(2) -0.13453(11) 0.0536(11) Uani 1 1 d DU . . H3C_3 H -0.0170 0.9238 -0.1185 0.064 Uiso 1 1 calc R . . C4_3 C 0.00298(14) 0.9454(2) -0.17980(11) 0.0585(10) Uani 1 1 d DU . . C5_3 C 0.06383(15) 0.9529(3) -0.20252(13) 0.0583(11) Uani 1 1 d DU . . H5D_3 H 0.0490 0.9668 -0.2334 0.070 Uiso 1 1 calc R . . C6_3 C 0.14750(18) 0.9402(2) -0.18031(12) 0.0522(11) Uani 1 1 d DU . . H6C_3 H 0.1889 0.9461 -0.1961 0.063 Uiso 1 1 calc R . . C7_3 C -0.1425(2) 0.9396(3) -0.1857(2) 0.078(2) Uani 1 1 d DU . . H7J_3 H -0.1966 0.9488 -0.2073 0.118 Uiso 1 1 calc R . . H7K_3 H -0.1372 0.9572 -0.1556 0.118 Uiso 1 1 calc R . . H7L_3 H -0.1386 0.9001 -0.1814 0.118 Uiso 1 1 calc R . . C8_3 C 0.31713(14) 0.91440(19) -0.12645(15) 0.0356(10) Uani 1 1 d DU . . H8F_3 H 0.3100 0.9411 -0.1502 0.043 Uiso 1 1 calc R . . C9_3 C 0.45986(15) 0.9113(2) -0.12463(9) 0.0408(9) Uani 1 1 d DU . . C10_3 C 0.53295(17) 0.9321(2) -0.09465(11) 0.0510(11) Uani 1 1 d DU . . H10C_3 H 0.5403 0.9315 -0.0620 0.061 Uiso 1 1 calc R . . C11_3 C 0.5955(2) 0.9538(2) -0.11224(9) 0.0597(11) Uani 1 1 d DU . . H11C_3 H 0.6446 0.9682 -0.0914 0.072 Uiso 1 1 calc R . . C12_3 C 0.58645(17) 0.9544(2) -0.15953(9) 0.0613(10) Uani 1 1 d DU . . C13_3 C 0.51577(17) 0.9314(2) -0.18949(11) 0.0541(11) Uani 1 1 d DU . . H13C_3 H 0.5101 0.9302 -0.2220 0.065 Uiso 1 1 calc R . . C14_3 C 0.4532(2) 0.9100(2) -0.17213(10) 0.0478(11) Uani 1 1 d DU . . H14C_3 H 0.4052 0.8943 -0.1930 0.057 Uiso 1 1 calc R . . C15_3 C 0.6959(3) 1.0191(2) -0.1569(3) 0.086(2) Uani 1 1 d DU . . H15G_3 H 0.7228 1.0357 -0.1789 0.129 Uiso 1 1 calc R . . H15H_3 H 0.7386 1.0063 -0.1294 0.129 Uiso 1 1 calc R . . H15I_3 H 0.6606 1.0461 -0.1475 0.129 Uiso 1 1 calc R . . O1_4 O 0.00553(18) 0.38948(12) 0.0265(2) 0.0959(14) Uani 1 1 d DU . . O2_4 O 0.72085(16) 0.39998(14) 0.04206(14) 0.0691(11) Uani 1 1 d DU . . N1_4 N 0.31666(13) 0.49459(14) 0.09552(14) 0.0437(10) Uani 1 1 d DU . . N2_4 N 0.45525(13) 0.49696(14) 0.09504(13) 0.0419(9) Uani 1 1 d DU . . C1_4 C 0.23829(15) 0.46661(10) 0.0797(2) 0.0525(10) Uani 1 1 d DU . . C2_4 C 0.16421(16) 0.49635(14) 0.0646(2) 0.0629(12) Uani 1 1 d DU . . H2E_4 H 0.1662 0.5349 0.0657 0.075 Uiso 1 1 calc R . . C3_4 C 0.0871(2) 0.47022(11) 0.0479(3) 0.0721(13) Uani 1 1 d DU . . H3D_4 H 0.0376 0.4912 0.0382 0.087 Uiso 1 1 calc R . . C4_4 C 0.08239(17) 0.41458(11) 0.0455(3) 0.0771(12) Uani 1 1 d DU . . C5_4 C 0.15381(17) 0.38386(14) 0.0621(3) 0.0693(13) Uani 1 1 d DU . . H5E_4 H 0.1504 0.3454 0.0615 0.083 Uiso 1 1 calc R . . C6_4 C 0.2319(2) 0.40950(12) 0.0799(2) 0.0615(12) Uani 1 1 d DU . . H6D_4 H 0.2804 0.3881 0.0920 0.074 Uiso 1 1 calc R . . C7_4 C 0.0013(5) 0.33429(15) 0.0192(4) 0.103(3) Uani 1 1 d DU . . H7M_4 H -0.0571 0.3233 0.0072 0.155 Uiso 1 1 calc R . . H7N_4 H 0.0265 0.3155 0.0487 0.155 Uiso 1 1 calc R . . H7O_4 H 0.0316 0.3247 -0.0035 0.155 Uiso 1 1 calc R . . C8_4 C 0.37936(15) 0.47532(19) 0.08062(17) 0.0434(11) Uani 1 1 d DU . . H8G_4 H 0.3697 0.4457 0.0594 0.052 Uiso 1 1 calc R . . C9_4 C 0.52047(16) 0.47254(10) 0.07921(15) 0.0460(9) Uani 1 1 d DU . . C10_4 C 0.53596(19) 0.41688(11) 0.08421(17) 0.0521(11) Uani 1 1 d DU . . H10D_4 H 0.5018 0.3948 0.0974 0.063 Uiso 1 1 calc R . . C11_4 C 0.60081(18) 0.39331(14) 0.07006(16) 0.0576(11) Uani 1 1 d DU . . H11D_4 H 0.6079 0.3550 0.0716 0.069 Uiso 1 1 calc R . . C12_4 C 0.65484(18) 0.42518(11) 0.05381(16) 0.0587(10) Uani 1 1 d DU . . C13_4 C 0.64113(19) 0.48072(12) 0.04938(18) 0.0568(11) Uani 1 1 d DU . . H13D_4 H 0.6779 0.5030 0.0382 0.068 Uiso 1 1 calc R . . C14_4 C 0.57339(19) 0.50397(14) 0.06127(17) 0.0521(11) Uani 1 1 d DU . . H14D_4 H 0.5634 0.5418 0.0570 0.062 Uiso 1 1 calc R . . C15_4 C 0.7709(3) 0.4293(3) 0.0208(2) 0.0736(19) Uani 1 1 d DU . . H15J_4 H 0.8145 0.4056 0.0155 0.110 Uiso 1 1 calc R . . H15K_4 H 0.7968 0.4596 0.0410 0.110 Uiso 1 1 calc R . . H15L_4 H 0.7369 0.4435 -0.0091 0.110 Uiso 1 1 calc R . . O1_5 O 0.09315(17) 0.72693(11) 0.23634(17) 0.0637(11) Uani 1 1 d DU . . O2_5 O 0.84267(15) 0.6949(2) 0.26148(13) 0.0770(12) Uani 1 1 d DU . . N1_5 N 0.37127(13) 0.62560(13) 0.19899(13) 0.0336(9) Uani 1 1 d DU . . N2_5 N 0.50776(13) 0.62671(15) 0.19575(12) 0.0338(9) Uani 1 1 d DU . . C1_5 C 0.30470(15) 0.65327(10) 0.21127(14) 0.0382(9) Uani 1 1 d DU . . C2_5 C 0.24201(16) 0.62276(13) 0.22256(17) 0.0464(11) Uani 1 1 d DU . . H2F_5 H 0.2464 0.5843 0.2241 0.056 Uiso 1 1 calc R . . C3_5 C 0.1732(2) 0.64813(11) 0.2316(2) 0.0510(11) Uani 1 1 d DU . . H3E_5 H 0.1326 0.6268 0.2403 0.061 Uiso 1 1 calc R . . C4_5 C 0.16348(17) 0.70367(11) 0.22793(18) 0.0537(10) Uani 1 1 d DU . . C5_5 C 0.22459(17) 0.73502(14) 0.21763(17) 0.0481(11) Uani 1 1 d DU . . H5F_5 H 0.2200 0.7735 0.2172 0.058 Uiso 1 1 calc R . . C6_5 C 0.2937(2) 0.71010(11) 0.20771(18) 0.0425(10) Uani 1 1 d DU . . H6E_5 H 0.3334 0.7318 0.1985 0.051 Uiso 1 1 calc R . . C7_5 C 0.0881(4) 0.78216(14) 0.2422(3) 0.071(2) Uani 1 1 d DU . . H7P_5 H 0.0363 0.7908 0.2501 0.106 Uiso 1 1 calc R . . H7Q_5 H 0.0885 0.8007 0.2132 0.106 Uiso 1 1 calc R . . H7R_5 H 0.1359 0.7943 0.2674 0.106 Uiso 1 1 calc R . . C8_5 C 0.44728(15) 0.64730(18) 0.21162(16) 0.0354(10) Uani 1 1 d DU . . H8H_5 H 0.4583 0.6776 0.2321 0.042 Uiso 1 1 calc R . . C9_5 C 0.59054(14) 0.6479(2) 0.21179(9) 0.0393(9) Uani 1 1 d DU . . C10_5 C 0.62558(18) 0.6635(2) 0.25787(11) 0.0485(11) Uani 1 1 d DU . . H10E_5 H 0.5924 0.6624 0.2790 0.058 Uiso 1 1 calc R . . C11_5 C 0.70829(16) 0.6807(3) 0.27367(11) 0.0572(11) Uani 1 1 d DU . . H11E_5 H 0.7299 0.6925 0.3050 0.069 Uiso 1 1 calc R . . C12_5 C 0.75901(16) 0.6806(2) 0.24423(10) 0.0630(11) Uani 1 1 d DU . . C13_5 C 0.72586(17) 0.6630(2) 0.19892(9) 0.0580(11) Uani 1 1 d DU . . H13E_5 H 0.7610 0.6602 0.1789 0.070 Uiso 1 1 calc R . . C14_5 C 0.64181(17) 0.6491(2) 0.18209(12) 0.0486(11) Uani 1 1 d DU . . H14E_5 H 0.6193 0.6404 0.1501 0.058 Uiso 1 1 calc R . . C15_5 C 0.8982(3) 0.6825(4) 0.2360(2) 0.097(2) Uani 1 1 d DU . . H15M_5 H 0.9541 0.6949 0.2530 0.146 Uiso 1 1 calc R . . H15N_5 H 0.8807 0.7008 0.2057 0.146 Uiso 1 1 calc R . . H15O_5 H 0.8990 0.6432 0.2313 0.146 Uiso 1 1 calc R . . O1_6 O 0.1344(2) 0.4087(2) 0.28195(12) 0.0939(13) Uani 1 1 d DU . . O2_6 O 0.82246(16) 0.39463(14) 0.2295(2) 0.0799(13) Uani 1 1 d DU . . N1_6 N 0.37475(14) 0.49858(16) 0.20256(12) 0.0427(9) Uani 1 1 d DU . . N2_6 N 0.51091(14) 0.49938(14) 0.19810(14) 0.0399(9) Uani 1 1 d DU . . C1_6 C 0.31487(16) 0.4771(2) 0.22437(10) 0.0471(9) Uani 1 1 d DU . . C2_6 C 0.3348(2) 0.4661(2) 0.27215(10) 0.0551(11) Uani 1 1 d DU . . H2G_6 H 0.3891 0.4742 0.2914 0.066 Uiso 1 1 calc R . . C3_6 C 0.27538(18) 0.4433(3) 0.29212(13) 0.0653(12) Uani 1 1 d DU . . H3F_6 H 0.2905 0.4349 0.3244 0.078 Uiso 1 1 calc R . . C4_6 C 0.19577(19) 0.4330(3) 0.26515(11) 0.0753(11) Uani 1 1 d DU . . C5_6 C 0.1733(2) 0.4454(3) 0.21806(11) 0.0676(12) Uani 1 1 d DU . . H5G_6 H 0.1179 0.4391 0.1996 0.081 Uiso 1 1 calc R . . C6_6 C 0.23209(18) 0.4674(2) 0.19757(13) 0.0577(12) Uani 1 1 d DU . . H6F_6 H 0.2161 0.4758 0.1653 0.069 Uiso 1 1 calc R . . C7_6 C 0.1527(5) 0.3918(4) 0.32750(16) 0.127(3) Uani 1 1 d DU . . H7S_6 H 0.1076 0.3687 0.3316 0.191 Uiso 1 1 calc R . . H7T_6 H 0.1587 0.4235 0.3480 0.191 Uiso 1 1 calc R . . H7U_6 H 0.2050 0.3712 0.3354 0.191 Uiso 1 1 calc R . . C8_6 C 0.45216(16) 0.47911(19) 0.21564(17) 0.0426(11) Uani 1 1 d DU . . H8I_6 H 0.4656 0.4504 0.2377 0.051 Uiso 1 1 calc R . . C9_6 C 0.59035(15) 0.47298(11) 0.2079(2) 0.0458(10) Uani 1 1 d DU . . C10_6 C 0.59820(19) 0.41667(12) 0.2121(3) 0.0545(12) Uani 1 1 d DU . . H10F_6 H 0.5500 0.3951 0.2094 0.065 Uiso 1 1 calc R . . C11_6 C 0.67579(17) 0.39169(14) 0.2200(3) 0.0625(12) Uani 1 1 d DU . . H11F_6 H 0.6801 0.3535 0.2242 0.075 Uiso 1 1 calc R . . C12_6 C 0.74657(17) 0.42173(11) 0.2219(3) 0.0649(11) Uani 1 1 d DU . . C13_6 C 0.73873(19) 0.47734(12) 0.2147(3) 0.0609(12) Uani 1 1 d DU . . H13F_6 H 0.7862 0.4983 0.2141 0.073 Uiso 1 1 calc R . . C14_6 C 0.66157(17) 0.50269(14) 0.2083(2) 0.0540(12) Uani 1 1 d DU . . H14F_6 H 0.6575 0.5409 0.2042 0.065 Uiso 1 1 calc R . . C15_6 C 0.8924(2) 0.4218(3) 0.2249(3) 0.089(2) Uani 1 1 d DU . . H15P_6 H 0.9386 0.3960 0.2287 0.133 Uiso 1 1 calc R . . H15Q_6 H 0.9081 0.4501 0.2487 0.133 Uiso 1 1 calc R . . H15R_6 H 0.8800 0.4384 0.1939 0.133 Uiso 1 1 calc R . . O1S_7 O 0.4500(3) 0.70462(13) -0.31859(13) 0.1159(16) Uiso 0.941(7) 1 d PDU . . C1S_7 C 0.4695(3) 0.72874(13) -0.35392(15) 0.113(2) Uiso 0.941(7) 1 d PDU . . H1S1_7 H 0.5080 0.7594 -0.3424 0.136 Uiso 0.941(7) 1 calc PR . . H1S2_7 H 0.4185 0.7431 -0.3763 0.136 Uiso 0.941(7) 1 calc PR . . C2S_7 C 0.5083(3) 0.68959(14) -0.37604(16) 0.1159(16) Uiso 0.941(7) 1 d PDU . . H2SA_7 H 0.5669 0.6996 -0.3732 0.139 Uiso 0.941(7) 1 calc PR . . H2SB_7 H 0.4779 0.6859 -0.4094 0.139 Uiso 0.941(7) 1 calc PR . . C3S_7 C 0.5036(2) 0.63970(15) -0.35076(18) 0.1159(16) Uiso 0.941(7) 1 d PDU . . H3SA_7 H 0.4919 0.6079 -0.3719 0.139 Uiso 0.941(7) 1 calc PR . . H3SB_7 H 0.5557 0.6332 -0.3258 0.139 Uiso 0.941(7) 1 calc PR . . C4S_7 C 0.4407(3) 0.64981(15) -0.3334(2) 0.1159(16) Uiso 0.941(7) 1 d PDU . . H4S1_7 H 0.4425 0.6254 -0.3068 0.139 Uiso 0.941(7) 1 calc PR . . H4S2_7 H 0.3870 0.6445 -0.3574 0.139 Uiso 0.941(7) 1 calc PR . . O1S_8 O -0.0430(2) 0.5309(2) 0.15635(19) 0.443(3) Uiso 1 1 d DU . . C1S_8 C 0.0101(2) 0.5564(2) 0.1379(2) 0.442(4) Uiso 1 1 d DU . . H1S1_8 H 0.0439 0.5298 0.1262 0.530 Uiso 1 1 calc R . . H1S2_8 H 0.0483 0.5794 0.1617 0.530 Uiso 1 1 calc R . . C2S_8 C -0.0372(2) 0.5892(2) 0.1005(2) 0.443(3) Uiso 1 1 d DU . . H2SC_8 H -0.0138 0.5885 0.0734 0.531 Uiso 1 1 calc R . . H2SD_8 H -0.0411 0.6273 0.1103 0.531 Uiso 1 1 calc R . . C3S_8 C -0.1177(2) 0.5616(4) 0.09027(12) 0.443(3) Uiso 1 1 d DU . . H3SC_8 H -0.1638 0.5846 0.0719 0.531 Uiso 1 1 calc R . . H3SD_8 H -0.1173 0.5266 0.0741 0.531 Uiso 1 1 calc R . . C4S_8 C -0.1210(2) 0.5549(4) 0.13360(16) 0.443(3) Uiso 1 1 d DU . . H4S1_8 H -0.1677 0.5306 0.1348 0.531 Uiso 1 1 calc R . . H4S2_8 H -0.1279 0.5901 0.1480 0.531 Uiso 1 1 calc R . . O1S_9 O 0.6697(5) 0.66260(17) 0.00969(13) 0.311(3) Uiso 0.838(10) 1 d PDU . . C1S_9 C 0.6911(3) 0.64371(17) 0.05305(16) 0.309(4) Uiso 0.838(10) 1 d PDU . . H1S1_9 H 0.7112 0.6058 0.0541 0.371 Uiso 0.838(10) 1 calc PR . . H1S2_9 H 0.6434 0.6451 0.0666 0.371 Uiso 0.838(10) 1 calc PR . . C3S_9 C 0.7567(3) 0.67955(16) 0.07735(11) 0.311(3) Uiso 0.838(10) 1 d PDU . . H3SE_9 H 0.8093 0.6733 0.0689 0.374 Uiso 0.838(10) 1 calc PR . . H3SF_9 H 0.7671 0.6774 0.1116 0.374 Uiso 0.838(10) 1 calc PR . . C2S_9 C 0.7159(4) 0.73052(16) 0.05802(13) 0.311(3) Uiso 0.838(10) 1 d PDU . . H2SE_9 H 0.6650 0.7378 0.0679 0.374 Uiso 0.838(10) 1 calc PR . . H2SF_9 H 0.7541 0.7620 0.0657 0.374 Uiso 0.838(10) 1 calc PR . . C4S_9 C 0.6986(8) 0.7169(2) 0.01366(14) 0.311(3) Uiso 0.838(10) 1 d PDU . . H4S1_9 H 0.7491 0.7200 0.0026 0.374 Uiso 0.838(10) 1 calc PR . . H4S2_9 H 0.6552 0.7412 -0.0054 0.374 Uiso 0.838(10) 1 calc PR . . O1S_10 O -0.0273(2) 0.72810(17) 0.1183(2) 0.355(3) Uiso 0.862(11) 1 d PDU . . C1S_10 C 0.0410(3) 0.73478(19) 0.1044(2) 0.352(4) Uiso 0.862(11) 1 d PDU . . H1S1_10 H 0.0521 0.7017 0.0882 0.422 Uiso 0.862(11) 1 calc PR . . H1S2_10 H 0.0896 0.7415 0.1316 0.422 Uiso 0.862(11) 1 calc PR . . C2S_10 C 0.0276(2) 0.7801(3) 0.0736(2) 0.355(3) Uiso 0.862(11) 1 d PDU . . H2SG_10 H 0.0416 0.7712 0.0443 0.426 Uiso 0.862(11) 1 calc PR . . H2SH_10 H 0.0605 0.8120 0.0883 0.426 Uiso 0.862(11) 1 calc PR . . C3S_10 C -0.0619(3) 0.7894(3) 0.06523(15) 0.355(3) Uiso 0.862(11) 1 d PDU . . H3SG_10 H -0.0778 0.8273 0.0554 0.426 Uiso 0.862(11) 1 calc PR . . H3SH_10 H -0.0957 0.7638 0.0421 0.426 Uiso 0.862(11) 1 calc PR . . C4S_10 C -0.0671(3) 0.7794(2) 0.10780(17) 0.355(3) Uiso 0.862(11) 1 d PDU . . H4S1_10 H -0.1259 0.7776 0.1085 0.426 Uiso 0.862(11) 1 calc PR . . H4S2_10 H -0.0377 0.8076 0.1300 0.426 Uiso 0.862(11) 1 calc PR . . O1S_11 O 0.8053(3) 0.79309(19) -0.0588(4) 0.493(3) Uiso 1 1 d DU . . C1S_11 C 0.7633(2) 0.8361(2) -0.0795(5) 0.493(4) Uiso 1 1 d DU . . H1S1_11 H 0.7265 0.8498 -0.0611 0.592 Uiso 1 1 calc R . . H1S2_11 H 0.7282 0.8262 -0.1110 0.592 Uiso 1 1 calc R . . C2S_11 C 0.8221(3) 0.8768(2) -0.0828(4) 0.493(3) Uiso 1 1 d DU . . H2SI_11 H 0.8052 0.9131 -0.0743 0.592 Uiso 1 1 calc R . . H2SJ_11 H 0.8296 0.8783 -0.1145 0.592 Uiso 1 1 calc R . . C3S_11 C 0.8975(3) 0.85752(18) -0.0487(4) 0.493(3) Uiso 1 1 d DU . . H3SI_11 H 0.9487 0.8724 -0.0546 0.592 Uiso 1 1 calc R . . H3SJ_11 H 0.8971 0.8660 -0.0164 0.592 Uiso 1 1 calc R . . C4S_11 C 0.8889(3) 0.8051(2) -0.0577(5) 0.493(3) Uiso 1 1 d DU . . H4S1_11 H 0.9283 0.7838 -0.0331 0.592 Uiso 1 1 calc R . . H4S2_11 H 0.8990 0.7967 -0.0881 0.592 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 Mo2 0.0299(2) 0.0345(2) 0.0323(2) 0.0032(2) 0.0086(2) -0.0012(2) Mo1 0.0295(2) 0.0380(3) 0.0347(2) 0.0041(2) 0.0100(2) 0.0020(2) Mo4 0.0325(2) 0.0281(2) 0.0373(2) 0.0027(2) 0.0095(2) -0.0009(2) Mo3 0.0327(2) 0.0291(2) 0.0381(3) 0.0043(2) 0.0102(2) -0.0033(2) O1 0.0356(19) 0.041(2) 0.036(2) 0.0093(17) 0.0119(17) 0.0049(18) O8 0.0314(18) 0.033(2) 0.041(2) 0.0060(17) 0.0129(17) 0.0015(17) N1 0.049(3) 0.034(3) 0.033(2) 0.008(2) 0.013(2) -0.003(2) N8 0.036(2) 0.037(3) 0.031(2) 0.004(2) 0.007(2) -0.002(2) C1 0.042(3) 0.028(3) 0.026(3) 0.005(2) 0.006(2) 0.001(2) C2 0.043(3) 0.034(3) 0.023(2) -0.002(2) 0.008(2) -0.004(3) C3 0.035(3) 0.037(3) 0.030(3) 0.009(2) 0.008(2) -0.002(2) C4 0.034(3) 0.038(3) 0.028(3) 0.000(2) 0.002(2) 0.003(3) C5 0.037(3) 0.026(3) 0.028(3) 0.001(2) 0.008(2) -0.003(2) C6 0.034(3) 0.039(3) 0.039(3) 0.000(3) 0.011(2) -0.004(3) C7 0.028(3) 0.049(4) 0.061(4) 0.020(3) 0.010(3) 0.000(3) C8 0.032(3) 0.052(4) 0.055(4) 0.013(3) 0.012(3) 0.000(3) O1_1 0.0400(16) 0.063(2) 0.084(2) 0.006(2) 0.006(2) -0.0121(16) O2_1 0.0398(16) 0.081(2) 0.0615(18) -0.010(2) 0.0144(16) 0.0138(18) N1_1 0.0298(13) 0.0383(18) 0.0391(18) 0.0025(17) 0.0091(15) 0.0019(14) N2_1 0.0287(13) 0.0326(18) 0.0356(17) 0.0021(16) 0.0083(14) 0.0030(15) C1_1 0.0322(14) 0.0439(16) 0.0438(19) -0.0009(17) 0.0097(16) 0.0005(14) C2_1 0.0343(16) 0.0486(19) 0.055(2) 0.002(2) 0.0071(19) -0.0001(15) C3_1 0.0324(17) 0.0555(18) 0.060(2) 0.005(2) 0.005(2) -0.0003(16) C4_1 0.0349(14) 0.0540(17) 0.065(2) 0.0029(19) 0.0080(18) -0.0062(15) C5_1 0.0402(17) 0.0472(19) 0.065(2) 0.002(2) 0.006(2) -0.0052(16) C6_1 0.0342(17) 0.0474(18) 0.053(2) 0.003(2) 0.008(2) -0.0007(16) C7_1 0.038(2) 0.090(5) 0.109(5) 0.008(4) 0.002(4) -0.009(3) C8_1 0.0323(14) 0.034(2) 0.034(2) -0.0025(18) 0.0067(16) 0.0001(17) C9_1 0.0314(14) 0.0395(18) 0.0407(16) -0.0021(17) 0.0104(14) -0.0005(16) C10_1 0.0352(17) 0.060(2) 0.0473(18) -0.004(2) 0.0082(15) 0.0060(19) C11_1 0.0383(18) 0.067(2) 0.0525(17) -0.004(2) 0.0086(16) 0.008(2) C12_1 0.0362(15) 0.061(2) 0.0533(16) -0.0044(18) 0.0134(14) 0.0083(17) C13_1 0.0383(17) 0.048(2) 0.0474(18) -0.0012(19) 0.0149(15) 0.0038(18) C14_1 0.0367(17) 0.044(2) 0.0439(17) -0.0007(19) 0.0111(16) 0.0035(18) C15_1 0.045(3) 0.078(4) 0.061(3) -0.014(3) 0.016(3) 0.010(3) O1_2 0.069(2) 0.102(3) 0.084(2) -0.022(2) 0.0358(17) 0.007(2) O2_2 0.0598(17) 0.097(3) 0.099(3) 0.004(2) -0.001(2) -0.0235(18) N1_2 0.0444(15) 0.048(2) 0.0439(18) -0.0042(17) 0.0182(14) -0.0001(17) N2_2 0.0440(14) 0.0428(19) 0.0361(18) -0.0013(17) 0.0153(15) -0.0042(16) C1_2 0.0505(16) 0.0622(19) 0.0550(17) -0.0055(17) 0.0221(14) 0.0044(16) C2_2 0.0538(19) 0.066(2) 0.0564(19) -0.0040(18) 0.0249(16) 0.0000(19) C3_2 0.060(2) 0.074(2) 0.064(2) -0.0093(19) 0.0299(17) -0.0013(18) C4_2 0.0629(18) 0.084(2) 0.0737(17) -0.0138(18) 0.0318(14) 0.0075(17) C5_2 0.065(2) 0.080(2) 0.076(2) -0.0066(19) 0.0275(17) 0.016(2) C6_2 0.061(2) 0.072(2) 0.067(2) 0.000(2) 0.0249(17) 0.0140(19) C7_2 0.082(4) 0.111(5) 0.097(3) -0.026(3) 0.053(3) -0.018(4) C8_2 0.0483(15) 0.048(2) 0.038(2) -0.0048(19) 0.0151(16) -0.0038(19) C9_2 0.0494(14) 0.0555(18) 0.0427(19) -0.0052(18) 0.0146(17) -0.0091(15) C10_2 0.0468(17) 0.066(2) 0.059(2) -0.002(2) 0.009(2) -0.0052(16) C11_2 0.0506(18) 0.0739(19) 0.070(2) 0.001(2) 0.008(2) -0.0105(18) C12_2 0.0578(15) 0.0806(19) 0.077(2) -0.004(2) 0.0015(19) -0.0184(16) C13_2 0.0636(18) 0.072(2) 0.068(2) -0.015(2) 0.005(2) -0.0209(17) C14_2 0.0587(18) 0.063(2) 0.052(2) -0.012(2) 0.010(2) -0.0148(18) C15_2 0.060(3) 0.118(5) 0.138(6) 0.007(5) 0.003(4) -0.012(4) O1_3 0.0440(16) 0.089(3) 0.076(2) 0.013(2) 0.0054(16) 0.016(2) O2_3 0.083(2) 0.086(2) 0.083(2) -0.013(2) 0.0444(18) -0.0298(19) N1_3 0.0380(14) 0.0363(18) 0.0363(18) 0.0047(16) 0.0106(14) 0.0053(16) N2_3 0.0408(14) 0.0332(18) 0.0348(17) 0.0000(16) 0.0151(14) 0.0010(15) C1_3 0.0402(14) 0.0443(19) 0.0437(17) 0.0082(17) 0.0102(14) 0.0069(17) C2_3 0.0408(16) 0.055(2) 0.0501(19) 0.012(2) 0.0121(15) 0.011(2) C3_3 0.0408(17) 0.064(2) 0.0566(18) 0.009(2) 0.0153(17) 0.014(2) C4_3 0.0417(14) 0.071(2) 0.0602(18) 0.0122(19) 0.0090(15) 0.0154(19) C5_3 0.0462(17) 0.072(2) 0.054(2) 0.015(2) 0.0090(16) 0.013(2) C6_3 0.0457(17) 0.063(2) 0.0473(19) 0.014(2) 0.0110(17) 0.010(2) C7_3 0.042(2) 0.092(5) 0.094(5) 0.020(4) 0.006(3) 0.010(3) C8_3 0.0411(15) 0.031(2) 0.034(2) 0.0054(18) 0.0094(16) 0.0029(18) C9_3 0.0461(15) 0.0385(19) 0.0403(15) 0.0002(17) 0.0163(14) -0.0027(16) C10_3 0.0542(18) 0.053(2) 0.0473(18) -0.0044(19) 0.0170(16) -0.0133(19) C11_3 0.0606(19) 0.061(2) 0.0588(17) -0.009(2) 0.0187(17) -0.021(2) C12_3 0.0683(17) 0.063(2) 0.0618(17) -0.0050(18) 0.0331(15) -0.0172(16) C13_3 0.0634(19) 0.058(2) 0.0472(18) 0.001(2) 0.0250(16) -0.0049(19) C14_3 0.0547(19) 0.049(2) 0.0428(17) 0.003(2) 0.0184(16) -0.0032(19) C15_3 0.082(4) 0.086(4) 0.102(5) -0.019(4) 0.045(4) -0.033(3) O1_4 0.069(2) 0.109(2) 0.099(3) -0.006(3) 0.007(2) -0.031(2) O2_4 0.0661(18) 0.069(2) 0.079(2) 0.006(2) 0.0299(16) 0.0214(17) N1_4 0.0447(14) 0.0427(19) 0.0448(19) 0.0020(18) 0.0142(16) -0.0052(15) N2_4 0.0453(15) 0.0383(18) 0.0429(19) -0.0031(17) 0.0136(15) -0.0030(15) C1_4 0.0489(15) 0.0575(17) 0.0514(19) -0.0015(19) 0.0145(17) -0.0111(15) C2_4 0.0510(18) 0.073(2) 0.061(2) 0.001(2) 0.009(2) -0.0093(16) C3_4 0.0550(19) 0.0844(19) 0.070(2) -0.001(2) 0.006(2) -0.0118(18) C4_4 0.0601(17) 0.0884(18) 0.078(2) -0.004(2) 0.011(2) -0.0220(16) C5_4 0.0624(19) 0.070(2) 0.075(2) -0.002(2) 0.019(2) -0.0242(17) C6_4 0.0552(19) 0.0610(19) 0.069(2) -0.002(2) 0.019(2) -0.0168(18) C7_4 0.080(4) 0.113(3) 0.110(5) -0.014(5) 0.014(4) -0.044(4) C8_4 0.0483(15) 0.040(2) 0.042(2) -0.0022(19) 0.0129(17) -0.0041(18) C9_4 0.0465(15) 0.0412(17) 0.0507(19) -0.0029(17) 0.0140(14) 0.0010(15) C10_4 0.0525(18) 0.0431(18) 0.061(2) -0.0015(19) 0.0164(17) 0.0035(17) C11_4 0.0621(19) 0.0490(19) 0.064(2) 0.0020(19) 0.0215(17) 0.0101(17) C12_4 0.0583(16) 0.0558(17) 0.066(2) 0.0048(18) 0.0250(15) 0.0159(16) C13_4 0.0554(19) 0.0538(18) 0.066(2) 0.004(2) 0.0242(17) 0.0068(18) C14_4 0.0515(18) 0.0457(19) 0.061(2) 0.0021(19) 0.0198(17) 0.0055(17) C15_4 0.063(3) 0.082(4) 0.085(4) -0.002(3) 0.035(3) 0.013(3) O1_5 0.0457(16) 0.0556(19) 0.095(2) -0.008(2) 0.0283(17) 0.0036(17) O2_5 0.0419(16) 0.099(3) 0.088(2) -0.025(2) 0.0139(16) -0.019(2) N1_5 0.0306(14) 0.0353(18) 0.0353(18) 0.0018(16) 0.0097(14) -0.0016(14) N2_5 0.0304(13) 0.0335(18) 0.0361(18) 0.0001(16) 0.0070(14) 0.0019(15) C1_5 0.0342(14) 0.0389(16) 0.0433(18) -0.0008(16) 0.0138(14) -0.0033(14) C2_5 0.0376(17) 0.0448(19) 0.060(2) 0.0040(19) 0.0193(17) -0.0024(15) C3_5 0.0394(17) 0.0498(18) 0.069(2) 0.002(2) 0.0245(18) -0.0015(17) C4_5 0.0403(15) 0.0493(17) 0.075(2) -0.0053(18) 0.0211(16) -0.0002(15) C5_5 0.0404(17) 0.0402(19) 0.063(2) -0.0017(19) 0.0132(17) 0.0010(16) C6_5 0.0397(18) 0.0385(17) 0.049(2) 0.0013(19) 0.0124(17) -0.0003(16) C7_5 0.069(4) 0.055(3) 0.096(5) -0.004(3) 0.035(3) 0.012(3) C8_5 0.0310(14) 0.035(2) 0.038(2) -0.0014(18) 0.0060(16) 0.0020(17) C9_5 0.0318(14) 0.0401(19) 0.0458(17) -0.0070(17) 0.0105(13) 0.0003(16) C10_5 0.0352(17) 0.057(2) 0.0515(18) -0.010(2) 0.0091(16) -0.0015(19) C11_5 0.0373(17) 0.068(2) 0.0638(19) -0.018(2) 0.0093(15) -0.005(2) C12_5 0.0375(15) 0.078(2) 0.0717(18) -0.0174(19) 0.0121(14) -0.0135(19) C13_5 0.0392(17) 0.072(2) 0.0650(19) -0.014(2) 0.0185(17) -0.012(2) C14_5 0.0368(17) 0.057(2) 0.0537(19) -0.009(2) 0.0147(15) -0.0065(19) C15_5 0.046(3) 0.139(6) 0.110(5) -0.036(5) 0.027(3) -0.027(4) O1_6 0.102(2) 0.107(3) 0.093(2) 0.010(2) 0.0600(19) -0.018(2) O2_6 0.0628(17) 0.060(2) 0.117(3) 0.006(2) 0.026(2) 0.0192(17) N1_6 0.0508(15) 0.0326(19) 0.0490(18) 0.0025(17) 0.0211(15) -0.0058(16) N2_6 0.0442(14) 0.0312(17) 0.0452(19) 0.0064(17) 0.0140(16) 0.0008(15) C1_6 0.0602(15) 0.0343(18) 0.0552(16) 0.0057(17) 0.0300(14) -0.0027(17) C2_6 0.0742(19) 0.044(2) 0.0569(18) 0.0051(19) 0.0345(16) -0.001(2) C3_6 0.0864(19) 0.061(2) 0.0628(19) 0.007(2) 0.0442(16) -0.004(2) C4_6 0.0853(17) 0.076(2) 0.0788(17) 0.0036(18) 0.0468(16) -0.0144(19) C5_6 0.0705(19) 0.067(2) 0.0762(19) 0.002(2) 0.0378(17) -0.014(2) C6_6 0.0627(18) 0.052(2) 0.066(2) 0.003(2) 0.0303(16) -0.009(2) C7_6 0.132(5) 0.152(6) 0.108(3) 0.039(4) 0.051(4) -0.031(5) C8_6 0.0495(15) 0.031(2) 0.049(2) 0.0065(19) 0.0172(17) -0.0043(18) C9_6 0.0499(14) 0.0330(16) 0.0576(19) 0.0083(18) 0.0203(17) 0.0053(15) C10_6 0.0560(17) 0.0378(17) 0.073(2) 0.007(2) 0.023(2) 0.0070(16) C11_6 0.0599(17) 0.0424(19) 0.087(2) 0.008(2) 0.024(2) 0.0128(16) C12_6 0.0581(15) 0.0469(17) 0.094(2) 0.007(2) 0.0281(19) 0.0136(15) C13_6 0.0543(18) 0.0463(18) 0.086(2) 0.007(2) 0.027(2) 0.0077(17) C14_6 0.0520(17) 0.0388(19) 0.076(2) 0.008(2) 0.025(2) 0.0049(16) C15_6 0.059(3) 0.080(5) 0.129(5) 0.000(4) 0.029(4) 0.016(3) _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 Mo2 O1 2.075(4) . ? Mo2 Mo1 2.0966(7) . ? Mo2 N2_2 2.139(3) . ? Mo2 N2_3 2.141(3) . ? Mo2 N2_1 2.142(3) . ? Mo1 N1 2.109(5) . ? Mo1 N1_3 2.136(3) . ? Mo1 N1_1 2.157(3) . ? Mo1 N1_2 2.179(3) . ? Mo4 O8 2.053(4) . ? Mo4 Mo3 2.0945(7) . ? Mo4 N2_4 2.118(3) . ? Mo4 N2_6 2.135(3) . ? Mo4 N2_5 2.152(3) . ? Mo3 N8 2.126(5) . ? Mo3 N1_5 2.164(3) . ? Mo3 N1_6 2.176(3) . ? Mo3 N1_4 2.179(4) . ? O1 C2 1.289(7) . ? O8 C4 1.280(6) . ? N1 C1 1.342(7) . ? N1 C7 1.486(8) . ? N8 C5 1.333(7) . ? N8 C8 1.483(8) . ? C1 C6 1.399(8) . ? C1 C2 1.462(8) . ? C2 C3 1.387(8) . ? C3 C4 1.394(8) . ? C4 C5 1.463(8) . ? C5 C6 1.410(8) . ? O1_1 C7_1 1.365(4) . ? O1_1 C4_1 1.378(3) . ? O2_1 C15_1 1.373(4) . ? O2_1 C12_1 1.379(3) . ? N1_1 C8_1 1.322(3) . ? N1_1 C1_1 1.422(3) . ? N2_1 C8_1 1.315(3) . ? N2_1 C9_1 1.416(3) . ? C1_1 C2_1 1.385(3) . ? C1_1 C6_1 1.398(3) . ? C2_1 C3_1 1.392(3) . ? C3_1 C4_1 1.361(3) . ? C4_1 C5_1 1.372(3) . ? C5_1 C6_1 1.387(3) . ? C9_1 C14_1 1.377(3) . ? C9_1 C10_1 1.383(3) . ? C10_1 C11_1 1.377(4) . ? C11_1 C12_1 1.367(3) . ? C12_1 C13_1 1.373(3) . ? C13_1 C14_1 1.384(3) . ? O1_2 C7_2 1.363(4) . ? O1_2 C4_2 1.380(3) . ? O2_2 C15_2 1.370(4) . ? O2_2 C12_2 1.379(3) . ? N1_2 C8_2 1.320(3) . ? N1_2 C1_2 1.422(3) . ? N2_2 C8_2 1.315(3) . ? N2_2 C9_2 1.419(3) . ? C1_2 C2_2 1.386(3) . ? C1_2 C6_2 1.395(3) . ? C2_2 C3_2 1.391(4) . ? C3_2 C4_2 1.361(3) . ? C4_2 C5_2 1.373(4) . ? C5_2 C6_2 1.391(4) . ? C9_2 C14_2 1.376(3) . ? C9_2 C10_2 1.383(3) . ? C10_2 C11_2 1.382(3) . ? C11_2 C12_2 1.363(3) . ? C12_2 C13_2 1.374(3) . ? C13_2 C14_2 1.380(3) . ? O1_3 C7_3 1.368(4) . ? O1_3 C4_3 1.379(3) . ? O2_3 C15_3 1.368(4) . ? O2_3 C12_3 1.377(3) . ? N1_3 C8_3 1.317(3) . ? N1_3 C1_3 1.419(3) . ? N2_3 C8_3 1.321(3) . ? N2_3 C9_3 1.419(3) . ? C1_3 C2_3 1.388(3) . ? C1_3 C6_3 1.397(3) . ? C2_3 C3_3 1.388(3) . ? C3_3 C4_3 1.360(3) . ? C4_3 C5_3 1.368(3) . ? C5_3 C6_3 1.391(3) . ? C9_3 C14_3 1.378(3) . ? C9_3 C10_3 1.381(3) . ? C10_3 C11_3 1.384(4) . ? C11_3 C12_3 1.364(3) . ? C12_3 C13_3 1.375(3) . ? C13_3 C14_3 1.378(4) . ? O1_4 C7_4 1.361(4) . ? O1_4 C4_4 1.381(3) . ? O2_4 C15_4 1.371(4) . ? O2_4 C12_4 1.378(3) . ? N1_4 C8_4 1.320(3) . ? N1_4 C1_4 1.423(3) . ? N2_4 C8_4 1.317(3) . ? N2_4 C9_4 1.419(3) . ? C1_4 C2_4 1.386(3) . ? C1_4 C6_4 1.396(3) . ? C2_4 C3_4 1.386(3) . ? C3_4 C4_4 1.359(3) . ? C4_4 C5_4 1.368(3) . ? C5_4 C6_4 1.398(3) . ? C9_4 C14_4 1.375(3) . ? C9_4 C10_4 1.381(3) . ? C10_4 C11_4 1.379(4) . ? C11_4 C12_4 1.367(3) . ? C12_4 C13_4 1.373(3) . ? C13_4 C14_4 1.384(4) . ? O1_5 C7_5 1.362(4) . ? O1_5 C4_5 1.376(3) . ? O2_5 C15_5 1.372(4) . ? O2_5 C12_5 1.378(3) . ? N1_5 C8_5 1.318(3) . ? N1_5 C1_5 1.421(3) . ? N2_5 C8_5 1.316(3) . ? N2_5 C9_5 1.415(3) . ? C1_5 C2_5 1.389(3) . ? C1_5 C6_5 1.397(3) . ? C2_5 C3_5 1.384(4) . ? C3_5 C4_5 1.364(3) . ? C4_5 C5_5 1.366(3) . ? C5_5 C6_5 1.394(4) . ? C9_5 C10_5 1.378(3) . ? C9_5 C14_5 1.379(3) . ? C10_5 C11_5 1.381(3) . ? C11_5 C12_5 1.366(3) . ? C12_5 C13_5 1.369(3) . ? C13_5 C14_5 1.381(3) . ? O1_6 C7_6 1.359(4) . ? O1_6 C4_6 1.380(3) . ? O2_6 C15_6 1.371(4) . ? O2_6 C12_6 1.379(3) . ? N1_6 C8_6 1.318(3) . ? N1_6 C1_6 1.422(3) . ? N2_6 C8_6 1.317(3) . ? N2_6 C9_6 1.418(3) . ? C1_6 C2_6 1.385(3) . ? C1_6 C6_6 1.398(3) . ? C2_6 C3_6 1.395(4) . ? C3_6 C4_6 1.359(3) . ? C4_6 C5_6 1.372(3) . ? C5_6 C6_6 1.387(4) . ? C9_6 C14_6 1.379(3) . ? C9_6 C10_6 1.381(3) . ? C10_6 C11_6 1.379(3) . ? C11_6 C12_6 1.368(3) . ? C12_6 C13_6 1.372(3) . ? C13_6 C14_6 1.382(3) . ? O1S_7 C1S_7 1.314(4) . ? O1S_7 C4S_7 1.401(4) . ? C1S_7 C2S_7 1.408(4) . ? C2S_7 C3S_7 1.441(4) . ? C3S_7 C4S_7 1.303(4) . ? O1S_8 C1S_8 1.312(5) . ? O1S_8 C4S_8 1.405(5) . ? C1S_8 C2S_8 1.412(5) . ? C2S_8 C3S_8 1.446(5) . ? C3S_8 C4S_8 1.308(5) . ? O1S_9 C1S_9 1.315(4) . ? O1S_9 C4S_9 1.401(5) . ? C1S_9 C3S_9 1.422(4) . ? C3S_9 C2S_9 1.453(4) . ? C2S_9 C4S_9 1.305(4) . ? O1S_10 C1S_10 1.314(5) . ? O1S_10 C4S_10 1.406(5) . ? C1S_10 C2S_10 1.410(5) . ? C2S_10 C3S_10 1.447(4) . ? C3S_10 C4S_10 1.308(5) . ? O1S_11 C1S_11 1.312(5) . ? O1S_11 C4S_11 1.403(5) . ? C1S_11 C2S_11 1.411(5) . ? C2S_11 C3S_11 1.446(5) . ? C3S_11 C4S_11 1.306(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mo2 Mo1 98.47(11) . . ? O1 Mo2 N2_2 88.71(15) . . ? Mo1 Mo2 N2_2 93.55(7) . . ? O1 Mo2 N2_3 169.11(13) . . ? Mo1 Mo2 N2_3 92.12(6) . . ? N2_2 Mo2 N2_3 93.18(15) . . ? O1 Mo2 N2_1 87.60(15) . . ? Mo1 Mo2 N2_1 93.21(6) . . ? N2_2 Mo2 N2_1 172.71(9) . . ? N2_3 Mo2 N2_1 89.29(14) . . ? Mo2 Mo1 N1 101.67(14) . . ? Mo2 Mo1 N1_3 92.98(6) . . ? N1 Mo1 N1_3 165.23(15) . . ? Mo2 Mo1 N1_1 91.81(6) . . ? N1 Mo1 N1_1 87.92(17) . . ? N1_3 Mo1 N1_1 89.73(14) . . ? Mo2 Mo1 N1_2 91.60(6) . . ? N1 Mo1 N1_2 87.88(17) . . ? N1_3 Mo1 N1_2 93.67(15) . . ? N1_1 Mo1 N1_2 175.05(13) . . ? O8 Mo4 Mo3 100.80(11) . . ? O8 Mo4 N2_4 89.96(15) . . ? Mo3 Mo4 N2_4 93.15(7) . . ? O8 Mo4 N2_6 166.17(13) . . ? Mo3 Mo4 N2_6 92.86(7) . . ? N2_4 Mo4 N2_6 87.06(15) . . ? O8 Mo4 N2_5 88.78(15) . . ? Mo3 Mo4 N2_5 92.78(7) . . ? N2_4 Mo4 N2_5 174.06(10) . . ? N2_6 Mo4 N2_5 92.80(14) . . ? Mo4 Mo3 N8 99.11(13) . . ? Mo4 Mo3 N1_5 92.25(6) . . ? N8 Mo3 N1_5 85.34(16) . . ? Mo4 Mo3 N1_6 92.33(6) . . ? N8 Mo3 N1_6 168.13(15) . . ? N1_5 Mo3 N1_6 91.07(15) . . ? Mo4 Mo3 N1_4 92.18(7) . . ? N8 Mo3 N1_4 94.04(16) . . ? N1_5 Mo3 N1_4 175.58(10) . . ? N1_6 Mo3 N1_4 88.67(15) . . ? C2 O1 Mo2 140.0(4) . . ? C4 O8 Mo4 139.6(4) . . ? C1 N1 C7 116.1(5) . . ? C1 N1 Mo1 137.1(4) . . ? C7 N1 Mo1 106.7(3) . . ? C5 N8 C8 114.6(5) . . ? C5 N8 Mo3 137.3(4) . . ? C8 N8 Mo3 107.7(3) . . ? N1 C1 C6 122.7(5) . . ? N1 C1 C2 118.6(5) . . ? C6 C1 C2 118.7(5) . . ? O1 C2 C3 119.1(5) . . ? O1 C2 C1 124.0(5) . . ? C3 C2 C1 116.9(5) . . ? C2 C3 C4 125.0(6) . . ? O8 C4 C3 119.1(5) . . ? O8 C4 C5 122.3(5) . . ? C3 C4 C5 118.6(5) . . ? N8 C5 C6 123.1(5) . . ? N8 C5 C4 120.3(5) . . ? C6 C5 C4 116.6(5) . . ? C1 C6 C5 124.1(6) . . ? C7_1 O1_1 C4_1 120.0(3) . . ? C15_1 O2_1 C12_1 120.0(3) . . ? C8_1 N1_1 C1_1 117.5(3) . . ? C8_1 N1_1 Mo1 117.4(2) . . ? C1_1 N1_1 Mo1 121.5(3) . . ? C8_1 N2_1 C9_1 120.1(3) . . ? C8_1 N2_1 Mo2 117.0(2) . . ? C9_1 N2_1 Mo2 122.8(2) . . ? C2_1 C1_1 C6_1 117.8(2) . . ? C2_1 C1_1 N1_1 121.2(2) . . ? C6_1 C1_1 N1_1 120.9(2) . . ? C1_1 C2_1 C3_1 121.4(3) . . ? C4_1 C3_1 C2_1 119.8(3) . . ? C3_1 C4_1 C5_1 120.2(2) . . ? C3_1 C4_1 O1_1 123.2(2) . . ? C5_1 C4_1 O1_1 116.6(3) . . ? C4_1 C5_1 C6_1 120.6(3) . . ? C5_1 C6_1 C1_1 120.3(3) . . ? N2_1 C8_1 N1_1 120.2(3) . . ? C14_1 C9_1 C10_1 117.6(3) . . ? C14_1 C9_1 N2_1 122.7(2) . . ? C10_1 C9_1 N2_1 119.7(2) . . ? C11_1 C10_1 C9_1 120.9(3) . . ? C12_1 C11_1 C10_1 121.2(3) . . ? C11_1 C12_1 C13_1 118.4(3) . . ? C11_1 C12_1 O2_1 118.5(2) . . ? C13_1 C12_1 O2_1 123.0(2) . . ? C12_1 C13_1 C14_1 120.6(3) . . ? C9_1 C14_1 C13_1 121.2(3) . . ? C7_2 O1_2 C4_2 120.0(4) . . ? C15_2 O2_2 C12_2 120.5(4) . . ? C8_2 N1_2 C1_2 117.3(3) . . ? C8_2 N1_2 Mo1 116.7(3) . . ? C1_2 N1_2 Mo1 123.7(2) . . ? C8_2 N2_2 C9_2 119.4(3) . . ? C8_2 N2_2 Mo2 117.1(2) . . ? C9_2 N2_2 Mo2 123.5(2) . . ? C2_2 C1_2 C6_2 117.2(3) . . ? C2_2 C1_2 N1_2 121.4(3) . . ? C6_2 C1_2 N1_2 121.3(3) . . ? C1_2 C2_2 C3_2 121.6(3) . . ? C4_2 C3_2 C2_2 120.2(3) . . ? C3_2 C4_2 C5_2 119.5(3) . . ? C3_2 C4_2 O1_2 122.9(3) . . ? C5_2 C4_2 O1_2 117.4(3) . . ? C4_2 C5_2 C6_2 120.8(3) . . ? C5_2 C6_2 C1_2 120.6(3) . . ? N2_2 C8_2 N1_2 120.7(3) . . ? C14_2 C9_2 C10_2 117.3(2) . . ? C14_2 C9_2 N2_2 121.9(3) . . ? C10_2 C9_2 N2_2 120.4(3) . . ? C11_2 C10_2 C9_2 121.4(3) . . ? C12_2 C11_2 C10_2 120.8(3) . . ? C11_2 C12_2 C13_2 118.4(2) . . ? C11_2 C12_2 O2_2 122.5(3) . . ? C13_2 C12_2 O2_2 119.1(3) . . ? C12_2 C13_2 C14_2 120.9(3) . . ? C9_2 C14_2 C13_2 121.2(3) . . ? C7_3 O1_3 C4_3 118.9(3) . . ? C15_3 O2_3 C12_3 120.6(4) . . ? C8_3 N1_3 C1_3 120.1(3) . . ? C8_3 N1_3 Mo1 117.1(2) . . ? C1_3 N1_3 Mo1 122.3(2) . . ? C8_3 N2_3 C9_3 117.6(3) . . ? C8_3 N2_3 Mo2 117.5(2) . . ? C9_3 N2_3 Mo2 124.6(2) . . ? C2_3 C1_3 C6_3 117.4(2) . . ? C2_3 C1_3 N1_3 119.0(3) . . ? C6_3 C1_3 N1_3 123.5(3) . . ? C1_3 C2_3 C3_3 121.4(3) . . ? C4_3 C3_3 C2_3 120.1(3) . . ? C3_3 C4_3 C5_3 120.0(2) . . ? C3_3 C4_3 O1_3 121.7(3) . . ? C5_3 C4_3 O1_3 118.3(3) . . ? C4_3 C5_3 C6_3 120.5(3) . . ? C5_3 C6_3 C1_3 120.4(3) . . ? N1_3 C8_3 N2_3 120.2(3) . . ? C14_3 C9_3 C10_3 118.1(3) . . ? C14_3 C9_3 N2_3 120.4(3) . . ? C10_3 C9_3 N2_3 121.5(2) . . ? C9_3 C10_3 C11_3 120.7(3) . . ? C12_3 C11_3 C10_3 120.5(3) . . ? C11_3 C12_3 C13_3 119.2(3) . . ? C11_3 C12_3 O2_3 121.9(3) . . ? C13_3 C12_3 O2_3 118.8(3) . . ? C12_3 C13_3 C14_3 120.4(3) . . ? C13_3 C14_3 C9_3 121.0(3) . . ? C7_4 O1_4 C4_4 120.2(4) . . ? C15_4 O2_4 C12_4 120.2(4) . . ? C8_4 N1_4 C1_4 116.6(3) . . ? C8_4 N1_4 Mo3 115.7(2) . . ? C1_4 N1_4 Mo3 127.4(3) . . ? C8_4 N2_4 C9_4 117.8(3) . . ? C8_4 N2_4 Mo4 117.9(3) . . ? C9_4 N2_4 Mo4 124.0(2) . . ? C2_4 C1_4 C6_4 117.5(2) . . ? C2_4 C1_4 N1_4 119.8(2) . . ? C6_4 C1_4 N1_4 122.7(3) . . ? C1_4 C2_4 C3_4 121.1(3) . . ? C4_4 C3_4 C2_4 120.7(3) . . ? C3_4 C4_4 C5_4 119.7(3) . . ? C3_4 C4_4 O1_4 119.8(3) . . ? C5_4 C4_4 O1_4 120.5(3) . . ? C4_4 C5_4 C6_4 120.3(3) . . ? C1_4 C6_4 C5_4 120.5(3) . . ? N2_4 C8_4 N1_4 120.9(4) . . ? C14_4 C9_4 C10_4 118.0(3) . . ? C14_4 C9_4 N2_4 121.1(3) . . ? C10_4 C9_4 N2_4 120.8(3) . . ? C11_4 C10_4 C9_4 120.9(3) . . ? C12_4 C11_4 C10_4 120.5(3) . . ? C11_4 C12_4 C13_4 119.2(3) . . ? C11_4 C12_4 O2_4 118.4(3) . . ? C13_4 C12_4 O2_4 122.5(3) . . ? C12_4 C13_4 C14_4 120.2(3) . . ? C9_4 C14_4 C13_4 121.1(3) . . ? C7_5 O1_5 C4_5 120.9(4) . . ? C15_5 O2_5 C12_5 119.7(4) . . ? C8_5 N1_5 C1_5 118.8(3) . . ? C8_5 N1_5 Mo3 117.2(2) . . ? C1_5 N1_5 Mo3 122.51(19) . . ? C8_5 N2_5 C9_5 120.0(3) . . ? C8_5 N2_5 Mo4 117.4(2) . . ? C9_5 N2_5 Mo4 122.6(2) . . ? C2_5 C1_5 C6_5 117.3(3) . . ? C2_5 C1_5 N1_5 119.3(2) . . ? C6_5 C1_5 N1_5 123.0(3) . . ? C3_5 C2_5 C1_5 121.0(3) . . ? C4_5 C3_5 C2_5 120.9(3) . . ? C3_5 C4_5 C5_5 119.6(3) . . ? C3_5 C4_5 O1_5 118.8(3) . . ? C5_5 C4_5 O1_5 121.6(3) . . ? C4_5 C5_5 C6_5 120.2(3) . . ? C5_5 C6_5 C1_5 120.9(3) . . ? N2_5 C8_5 N1_5 120.3(3) . . ? C10_5 C9_5 C14_5 117.4(2) . . ? C10_5 C9_5 N2_5 122.3(3) . . ? C14_5 C9_5 N2_5 120.1(3) . . ? C9_5 C10_5 C11_5 121.5(3) . . ? C12_5 C11_5 C10_5 120.6(3) . . ? C11_5 C12_5 C13_5 118.3(3) . . ? C11_5 C12_5 O2_5 119.6(3) . . ? C13_5 C12_5 O2_5 122.0(3) . . ? C12_5 C13_5 C14_5 121.3(3) . . ? C9_5 C14_5 C13_5 120.6(3) . . ? C7_6 O1_6 C4_6 120.2(4) . . ? C15_6 O2_6 C12_6 120.4(4) . . ? C8_6 N1_6 C1_6 118.4(3) . . ? C8_6 N1_6 Mo3 116.2(2) . . ? C1_6 N1_6 Mo3 125.4(2) . . ? C8_6 N2_6 C9_6 119.4(3) . . ? C8_6 N2_6 Mo4 117.8(2) . . ? C9_6 N2_6 Mo4 121.7(3) . . ? C2_6 C1_6 C6_6 117.6(3) . . ? C2_6 C1_6 N1_6 122.4(3) . . ? C6_6 C1_6 N1_6 120.0(3) . . ? C1_6 C2_6 C3_6 120.9(3) . . ? C4_6 C3_6 C2_6 120.4(3) . . ? C3_6 C4_6 C5_6 120.0(3) . . ? C3_6 C4_6 O1_6 123.8(3) . . ? C5_6 C4_6 O1_6 116.2(3) . . ? C4_6 C5_6 C6_6 120.3(3) . . ? C5_6 C6_6 C1_6 120.8(3) . . ? N2_6 C8_6 N1_6 120.7(3) . . ? C14_6 C9_6 C10_6 117.5(3) . . ? C14_6 C9_6 N2_6 120.2(3) . . ? C10_6 C9_6 N2_6 121.9(2) . . ? C11_6 C10_6 C9_6 120.9(3) . . ? C12_6 C11_6 C10_6 121.0(3) . . ? C11_6 C12_6 C13_6 118.6(3) . . ? C11_6 C12_6 O2_6 118.6(3) . . ? C13_6 C12_6 O2_6 122.7(3) . . ? C12_6 C13_6 C14_6 120.4(3) . . ? C9_6 C14_6 C13_6 121.3(3) . . ? C1S_7 O1S_7 C4S_7 102.0(3) . . ? O1S_7 C1S_7 C2S_7 108.0(3) . . ? C1S_7 C2S_7 C3S_7 103.5(3) . . ? C4S_7 C3S_7 C2S_7 102.0(3) . . ? C3S_7 C4S_7 O1S_7 105.9(4) . . ? C1S_8 O1S_8 C4S_8 103.6(4) . . ? O1S_8 C1S_8 C2S_8 107.8(3) . . ? C1S_8 C2S_8 C3S_8 100.2(4) . . ? C4S_8 C3S_8 C2S_8 98.1(4) . . ? C3S_8 C4S_8 O1S_8 103.8(4) . . ? C1S_9 O1S_9 C4S_9 104.8(3) . . ? O1S_9 C1S_9 C3S_9 103.8(4) . . ? C1S_9 C3S_9 C2S_9 96.9(3) . . ? C4S_9 C2S_9 C3S_9 97.3(4) . . ? C2S_9 C4S_9 O1S_9 107.4(4) . . ? C1S_10 O1S_10 C4S_10 102.1(4) . . ? O1S_10 C1S_10 C2S_10 107.7(3) . . ? C1S_10 C2S_10 C3S_10 101.7(4) . . ? C4S_10 C3S_10 C2S_10 98.2(4) . . ? C3S_10 C4S_10 O1S_10 103.1(4) . . ? C1S_11 O1S_11 C4S_11 103.5(4) . . ? O1S_11 C1S_11 C2S_11 108.0(3) . . ? C1S_11 C2S_11 C3S_11 101.5(4) . . ? C4S_11 C3S_11 C2S_11 98.7(5) . . ? C3S_11 C4S_11 O1S_11 105.0(5) . . ? 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 O1 Mo2 Mo1 N1 1.44(18) . . . . ? N2_2 Mo2 Mo1 N1 -87.79(17) . . . . ? N2_3 Mo2 Mo1 N1 178.90(17) . . . . ? N2_1 Mo2 Mo1 N1 89.49(17) . . . . ? O1 Mo2 Mo1 N1_3 -176.63(15) . . . . ? N2_2 Mo2 Mo1 N1_3 94.14(15) . . . . ? N2_3 Mo2 Mo1 N1_3 0.82(15) . . . . ? N2_1 Mo2 Mo1 N1_3 -88.58(15) . . . . ? O1 Mo2 Mo1 N1_1 -86.81(15) . . . . ? N2_2 Mo2 Mo1 N1_1 -176.04(15) . . . . ? N2_3 Mo2 Mo1 N1_1 90.65(14) . . . . ? N2_1 Mo2 Mo1 N1_1 1.24(14) . . . . ? O1 Mo2 Mo1 N1_2 89.60(15) . . . . ? N2_2 Mo2 Mo1 N1_2 0.38(15) . . . . ? N2_3 Mo2 Mo1 N1_2 -92.94(15) . . . . ? N2_1 Mo2 Mo1 N1_2 177.66(15) . . . . ? O8 Mo4 Mo3 N8 -4.27(17) . . . . ? N2_4 Mo4 Mo3 N8 -94.83(17) . . . . ? N2_6 Mo4 Mo3 N8 177.96(17) . . . . ? N2_5 Mo4 Mo3 N8 85.02(16) . . . . ? O8 Mo4 Mo3 N1_5 -89.91(15) . . . . ? N2_4 Mo4 Mo3 N1_5 179.53(14) . . . . ? N2_6 Mo4 Mo3 N1_5 92.32(14) . . . . ? N2_5 Mo4 Mo3 N1_5 -0.62(14) . . . . ? O8 Mo4 Mo3 N1_6 178.93(15) . . . . ? N2_4 Mo4 Mo3 N1_6 88.37(15) . . . . ? N2_6 Mo4 Mo3 N1_6 1.16(15) . . . . ? N2_5 Mo4 Mo3 N1_6 -91.78(15) . . . . ? O8 Mo4 Mo3 N1_4 90.18(15) . . . . ? N2_4 Mo4 Mo3 N1_4 -0.38(15) . . . . ? N2_6 Mo4 Mo3 N1_4 -87.59(15) . . . . ? N2_5 Mo4 Mo3 N1_4 179.47(15) . . . . ? Mo1 Mo2 O1 C2 -1.5(5) . . . . ? N2_2 Mo2 O1 C2 91.9(5) . . . . ? N2_3 Mo2 O1 C2 -167.9(6) . . . . ? N2_1 Mo2 O1 C2 -94.4(5) . . . . ? Mo3 Mo4 O8 C4 10.3(5) . . . . ? N2_4 Mo4 O8 C4 103.5(5) . . . . ? N2_6 Mo4 O8 C4 -179.1(6) . . . . ? N2_5 Mo4 O8 C4 -82.3(5) . . . . ? Mo2 Mo1 N1 C1 0.5(6) . . . . ? N1_3 Mo1 N1 C1 172.9(5) . . . . ? N1_1 Mo1 N1 C1 91.9(6) . . . . ? N1_2 Mo1 N1 C1 -90.7(6) . . . . ? Mo2 Mo1 N1 C7 -178.7(3) . . . . ? N1_3 Mo1 N1 C7 -6.3(9) . . . . ? N1_1 Mo1 N1 C7 -87.3(4) . . . . ? N1_2 Mo1 N1 C7 90.1(4) . . . . ? Mo4 Mo3 N8 C5 -0.8(6) . . . . ? N1_5 Mo3 N8 C5 90.7(6) . . . . ? N1_6 Mo3 N8 C5 163.4(6) . . . . ? N1_4 Mo3 N8 C5 -93.7(6) . . . . ? Mo4 Mo3 N8 C8 -172.3(3) . . . . ? N1_5 Mo3 N8 C8 -80.8(3) . . . . ? N1_6 Mo3 N8 C8 -8.1(10) . . . . ? N1_4 Mo3 N8 C8 94.8(3) . . . . ? C7 N1 C1 C6 -3.7(8) . . . . ? Mo1 N1 C1 C6 177.2(4) . . . . ? C7 N1 C1 C2 175.7(5) . . . . ? Mo1 N1 C1 C2 -3.5(8) . . . . ? Mo2 O1 C2 C3 179.3(4) . . . . ? Mo2 O1 C2 C1 -1.3(9) . . . . ? N1 C1 C2 O1 3.8(8) . . . . ? C6 C1 C2 O1 -176.8(5) . . . . ? N1 C1 C2 C3 -176.8(5) . . . . ? C6 C1 C2 C3 2.6(8) . . . . ? O1 C2 C3 C4 178.3(5) . . . . ? C1 C2 C3 C4 -1.1(8) . . . . ? Mo4 O8 C4 C3 170.4(4) . . . . ? Mo4 O8 C4 C5 -7.3(9) . . . . ? C2 C3 C4 O8 -178.3(5) . . . . ? C2 C3 C4 C5 -0.6(8) . . . . ? C8 N8 C5 C6 -3.8(8) . . . . ? Mo3 N8 C5 C6 -174.9(4) . . . . ? C8 N8 C5 C4 176.5(5) . . . . ? Mo3 N8 C5 C4 5.4(8) . . . . ? O8 C4 C5 N8 -1.9(8) . . . . ? C3 C4 C5 N8 -179.5(5) . . . . ? O8 C4 C5 C6 178.4(5) . . . . ? C3 C4 C5 C6 0.8(8) . . . . ? N1 C1 C6 C5 176.8(5) . . . . ? C2 C1 C6 C5 -2.6(9) . . . . ? N8 C5 C6 C1 -178.9(5) . . . . ? C4 C5 C6 C1 0.8(8) . . . . ? Mo2 Mo1 N1_1 C8_1 1.7(3) . . . . ? N1 Mo1 N1_1 C8_1 -99.9(4) . . . . ? N1_3 Mo1 N1_1 C8_1 94.7(3) . . . . ? N1_2 Mo1 N1_1 C8_1 -131.9(12) . . . . ? Mo2 Mo1 N1_1 C1_1 159.9(3) . . . . ? N1 Mo1 N1_1 C1_1 58.3(3) . . . . ? N1_3 Mo1 N1_1 C1_1 -107.1(3) . . . . ? N1_2 Mo1 N1_1 C1_1 26.3(15) . . . . ? O1 Mo2 N2_1 C8_1 93.7(3) . . . . ? Mo1 Mo2 N2_1 C8_1 -4.7(3) . . . . ? N2_2 Mo2 N2_1 C8_1 153.4(10) . . . . ? N2_3 Mo2 N2_1 C8_1 -96.7(3) . . . . ? O1 Mo2 N2_1 C9_1 -84.6(3) . . . . ? Mo1 Mo2 N2_1 C9_1 177.0(3) . . . . ? N2_2 Mo2 N2_1 C9_1 -24.9(13) . . . . ? N2_3 Mo2 N2_1 C9_1 84.9(3) . . . . ? C8_1 N1_1 C1_1 C2_1 -135.1(5) . . . . ? Mo1 N1_1 C1_1 C2_1 66.7(6) . . . . ? C8_1 N1_1 C1_1 C6_1 47.9(7) . . . . ? Mo1 N1_1 C1_1 C6_1 -110.3(5) . . . . ? C6_1 C1_1 C2_1 C3_1 1.0(9) . . . . ? N1_1 C1_1 C2_1 C3_1 -176.2(5) . . . . ? C1_1 C2_1 C3_1 C4_1 -0.8(10) . . . . ? C2_1 C3_1 C4_1 C5_1 -0.3(10) . . . . ? C2_1 C3_1 C4_1 O1_1 178.3(6) . . . . ? C7_1 O1_1 C4_1 C3_1 0.0(11) . . . . ? C7_1 O1_1 C4_1 C5_1 178.7(7) . . . . ? C3_1 C4_1 C5_1 C6_1 1.2(10) . . . . ? O1_1 C4_1 C5_1 C6_1 -177.6(6) . . . . ? C4_1 C5_1 C6_1 C1_1 -1.0(10) . . . . ? C2_1 C1_1 C6_1 C5_1 -0.1(9) . . . . ? N1_1 C1_1 C6_1 C5_1 177.0(5) . . . . ? C9_1 N2_1 C8_1 N1_1 -174.6(4) . . . . ? Mo2 N2_1 C8_1 N1_1 7.0(6) . . . . ? C1_1 N1_1 C8_1 N2_1 -164.9(4) . . . . ? Mo1 N1_1 C8_1 N2_1 -5.7(6) . . . . ? C8_1 N2_1 C9_1 C14_1 44.6(7) . . . . ? Mo2 N2_1 C9_1 C14_1 -137.1(4) . . . . ? C8_1 N2_1 C9_1 C10_1 -137.6(5) . . . . ? Mo2 N2_1 C9_1 C10_1 40.7(6) . . . . ? C14_1 C9_1 C10_1 C11_1 -2.1(8) . . . . ? N2_1 C9_1 C10_1 C11_1 -180.0(5) . . . . ? C9_1 C10_1 C11_1 C12_1 1.1(9) . . . . ? C10_1 C11_1 C12_1 C13_1 0.0(9) . . . . ? C10_1 C11_1 C12_1 O2_1 179.2(5) . . . . ? C15_1 O2_1 C12_1 C11_1 173.3(6) . . . . ? C15_1 O2_1 C12_1 C13_1 -7.5(9) . . . . ? C11_1 C12_1 C13_1 C14_1 -0.1(8) . . . . ? O2_1 C12_1 C13_1 C14_1 -179.3(5) . . . . ? C10_1 C9_1 C14_1 C13_1 1.9(8) . . . . ? N2_1 C9_1 C14_1 C13_1 179.8(5) . . . . ? C12_1 C13_1 C14_1 C9_1 -0.9(8) . . . . ? Mo2 Mo1 N1_2 C8_2 -3.7(4) . . . . ? N1 Mo1 N1_2 C8_2 97.9(4) . . . . ? N1_3 Mo1 N1_2 C8_2 -96.8(4) . . . . ? N1_1 Mo1 N1_2 C8_2 129.9(12) . . . . ? Mo2 Mo1 N1_2 C1_2 -166.0(3) . . . . ? N1 Mo1 N1_2 C1_2 -64.3(3) . . . . ? N1_3 Mo1 N1_2 C1_2 101.0(3) . . . . ? N1_1 Mo1 N1_2 C1_2 -32.3(15) . . . . ? O1 Mo2 N2_2 C8_2 -95.6(4) . . . . ? Mo1 Mo2 N2_2 C8_2 2.8(4) . . . . ? N2_3 Mo2 N2_2 C8_2 95.1(4) . . . . ? N2_1 Mo2 N2_2 C8_2 -155.2(10) . . . . ? O1 Mo2 N2_2 C9_2 82.8(4) . . . . ? Mo1 Mo2 N2_2 C9_2 -178.8(3) . . . . ? N2_3 Mo2 N2_2 C9_2 -86.5(3) . . . . ? N2_1 Mo2 N2_2 C9_2 23.1(14) . . . . ? C8_2 N1_2 C1_2 C2_2 -72.0(5) . . . . ? Mo1 N1_2 C1_2 C2_2 90.2(4) . . . . ? C8_2 N1_2 C1_2 C6_2 104.8(5) . . . . ? Mo1 N1_2 C1_2 C6_2 -93.1(4) . . . . ? C6_2 C1_2 C2_2 C3_2 3.0(5) . . . . ? N1_2 C1_2 C2_2 C3_2 179.9(3) . . . . ? C1_2 C2_2 C3_2 C4_2 -0.6(6) . . . . ? C2_2 C3_2 C4_2 C5_2 -2.2(6) . . . . ? C2_2 C3_2 C4_2 O1_2 -177.7(4) . . . . ? C7_2 O1_2 C4_2 C3_2 2.3(6) . . . . ? C7_2 O1_2 C4_2 C5_2 -173.3(4) . . . . ? C3_2 C4_2 C5_2 C6_2 2.4(6) . . . . ? O1_2 C4_2 C5_2 C6_2 178.1(4) . . . . ? C4_2 C5_2 C6_2 C1_2 0.1(6) . . . . ? C2_2 C1_2 C6_2 C5_2 -2.7(5) . . . . ? N1_2 C1_2 C6_2 C5_2 -179.6(3) . . . . ? C9_2 N2_2 C8_2 N1_2 175.2(4) . . . . ? Mo2 N2_2 C8_2 N1_2 -6.4(7) . . . . ? C1_2 N1_2 C8_2 N2_2 170.2(4) . . . . ? Mo1 N1_2 C8_2 N2_2 6.8(7) . . . . ? C8_2 N2_2 C9_2 C14_2 -38.8(8) . . . . ? Mo2 N2_2 C9_2 C14_2 142.8(5) . . . . ? C8_2 N2_2 C9_2 C10_2 148.2(5) . . . . ? Mo2 N2_2 C9_2 C10_2 -30.2(7) . . . . ? C14_2 C9_2 C10_2 C11_2 -0.6(9) . . . . ? N2_2 C9_2 C10_2 C11_2 172.7(6) . . . . ? C9_2 C10_2 C11_2 C12_2 -1.3(10) . . . . ? C10_2 C11_2 C12_2 C13_2 3.8(10) . . . . ? C10_2 C11_2 C12_2 O2_2 -177.7(6) . . . . ? C15_2 O2_2 C12_2 C11_2 13.7(10) . . . . ? C15_2 O2_2 C12_2 C13_2 -167.8(7) . . . . ? C11_2 C12_2 C13_2 C14_2 -4.6(10) . . . . ? O2_2 C12_2 C13_2 C14_2 176.9(6) . . . . ? C10_2 C9_2 C14_2 C13_2 -0.2(9) . . . . ? N2_2 C9_2 C14_2 C13_2 -173.4(6) . . . . ? C12_2 C13_2 C14_2 C9_2 2.8(10) . . . . ? Mo2 Mo1 N1_3 C8_3 1.0(3) . . . . ? N1 Mo1 N1_3 C8_3 -171.5(6) . . . . ? N1_1 Mo1 N1_3 C8_3 -90.8(3) . . . . ? N1_2 Mo1 N1_3 C8_3 92.8(3) . . . . ? Mo2 Mo1 N1_3 C1_3 172.7(3) . . . . ? N1 Mo1 N1_3 C1_3 0.1(9) . . . . ? N1_1 Mo1 N1_3 C1_3 80.9(3) . . . . ? N1_2 Mo1 N1_3 C1_3 -95.5(3) . . . . ? O1 Mo2 N2_3 C8_3 163.6(7) . . . . ? Mo1 Mo2 N2_3 C8_3 -3.0(3) . . . . ? N2_2 Mo2 N2_3 C8_3 -96.7(3) . . . . ? N2_1 Mo2 N2_3 C8_3 90.2(3) . . . . ? O1 Mo2 N2_3 C9_3 -11.2(9) . . . . ? Mo1 Mo2 N2_3 C9_3 -177.8(3) . . . . ? N2_2 Mo2 N2_3 C9_3 88.6(3) . . . . ? N2_1 Mo2 N2_3 C9_3 -84.6(3) . . . . ? C8_3 N1_3 C1_3 C2_3 -162.8(5) . . . . ? Mo1 N1_3 C1_3 C2_3 25.8(6) . . . . ? C8_3 N1_3 C1_3 C6_3 21.6(7) . . . . ? Mo1 N1_3 C1_3 C6_3 -149.7(4) . . . . ? C6_3 C1_3 C2_3 C3_3 3.2(8) . . . . ? N1_3 C1_3 C2_3 C3_3 -172.7(5) . . . . ? C1_3 C2_3 C3_3 C4_3 0.1(9) . . . . ? C2_3 C3_3 C4_3 C5_3 -3.0(9) . . . . ? C2_3 C3_3 C4_3 O1_3 177.7(5) . . . . ? C7_3 O1_3 C4_3 C3_3 -14.1(9) . . . . ? C7_3 O1_3 C4_3 C5_3 166.6(6) . . . . ? C3_3 C4_3 C5_3 C6_3 2.4(9) . . . . ? O1_3 C4_3 C5_3 C6_3 -178.2(5) . . . . ? C4_3 C5_3 C6_3 C1_3 1.0(9) . . . . ? C2_3 C1_3 C6_3 C5_3 -3.7(8) . . . . ? N1_3 C1_3 C6_3 C5_3 171.9(5) . . . . ? C1_3 N1_3 C8_3 N2_3 -175.5(4) . . . . ? Mo1 N1_3 C8_3 N2_3 -3.6(6) . . . . ? C9_3 N2_3 C8_3 N1_3 179.6(4) . . . . ? Mo2 N2_3 C8_3 N1_3 4.5(6) . . . . ? C8_3 N2_3 C9_3 C14_3 -53.3(6) . . . . ? Mo2 N2_3 C9_3 C14_3 121.4(4) . . . . ? C8_3 N2_3 C9_3 C10_3 125.2(5) . . . . ? Mo2 N2_3 C9_3 C10_3 -60.0(6) . . . . ? C14_3 C9_3 C10_3 C11_3 3.6(8) . . . . ? N2_3 C9_3 C10_3 C11_3 -175.0(5) . . . . ? C9_3 C10_3 C11_3 C12_3 -0.8(8) . . . . ? C10_3 C11_3 C12_3 C13_3 -2.4(8) . . . . ? C10_3 C11_3 C12_3 O2_3 179.8(5) . . . . ? C15_3 O2_3 C12_3 C11_3 -32.7(7) . . . . ? C15_3 O2_3 C12_3 C13_3 149.5(5) . . . . ? C11_3 C12_3 C13_3 C14_3 2.7(8) . . . . ? O2_3 C12_3 C13_3 C14_3 -179.4(5) . . . . ? C12_3 C13_3 C14_3 C9_3 0.1(8) . . . . ? C10_3 C9_3 C14_3 C13_3 -3.2(8) . . . . ? N2_3 C9_3 C14_3 C13_3 175.4(5) . . . . ? Mo4 Mo3 N1_4 C8_4 1.8(3) . . . . ? N8 Mo3 N1_4 C8_4 101.1(4) . . . . ? N1_5 Mo3 N1_4 C8_4 -177(26) . . . . ? N1_6 Mo3 N1_4 C8_4 -90.4(4) . . . . ? Mo4 Mo3 N1_4 C1_4 175.0(4) . . . . ? N8 Mo3 N1_4 C1_4 -85.8(4) . . . . ? N1_5 Mo3 N1_4 C1_4 -4(2) . . . . ? N1_6 Mo3 N1_4 C1_4 82.7(4) . . . . ? O8 Mo4 N2_4 C8_4 -101.8(4) . . . . ? Mo3 Mo4 N2_4 C8_4 -1.0(4) . . . . ? N2_6 Mo4 N2_4 C8_4 91.7(4) . . . . ? N2_5 Mo4 N2_4 C8_4 -180(100) . . . . ? O8 Mo4 N2_4 C9_4 84.1(3) . . . . ? Mo3 Mo4 N2_4 C9_4 -175.1(3) . . . . ? N2_6 Mo4 N2_4 C9_4 -82.4(3) . . . . ? N2_5 Mo4 N2_4 C9_4 6.3(16) . . . . ? C8_4 N1_4 C1_4 C2_4 -136.3(6) . . . . ? Mo3 N1_4 C1_4 C2_4 50.6(8) . . . . ? C8_4 N1_4 C1_4 C6_4 45.4(8) . . . . ? Mo3 N1_4 C1_4 C6_4 -127.6(6) . . . . ? C6_4 C1_4 C2_4 C3_4 -3.4(11) . . . . ? N1_4 C1_4 C2_4 C3_4 178.3(6) . . . . ? C1_4 C2_4 C3_4 C4_4 -0.7(12) . . . . ? C2_4 C3_4 C4_4 C5_4 3.6(13) . . . . ? C2_4 C3_4 C4_4 O1_4 -176.7(7) . . . . ? C7_4 O1_4 C4_4 C3_4 172.9(9) . . . . ? C7_4 O1_4 C4_4 C5_4 -7.5(12) . . . . ? C3_4 C4_4 C5_4 C6_4 -2.4(12) . . . . ? O1_4 C4_4 C5_4 C6_4 177.9(7) . . . . ? C2_4 C1_4 C6_4 C5_4 4.5(11) . . . . ? N1_4 C1_4 C6_4 C5_4 -177.2(6) . . . . ? C4_4 C5_4 C6_4 C1_4 -1.8(12) . . . . ? C9_4 N2_4 C8_4 N1_4 177.2(4) . . . . ? Mo4 N2_4 C8_4 N1_4 2.7(6) . . . . ? C1_4 N1_4 C8_4 N2_4 -176.9(4) . . . . ? Mo3 N1_4 C8_4 N2_4 -3.0(6) . . . . ? C8_4 N2_4 C9_4 C14_4 132.0(5) . . . . ? Mo4 N2_4 C9_4 C14_4 -53.8(5) . . . . ? C8_4 N2_4 C9_4 C10_4 -52.1(6) . . . . ? Mo4 N2_4 C9_4 C10_4 122.0(4) . . . . ? C14_4 C9_4 C10_4 C11_4 -2.2(6) . . . . ? N2_4 C9_4 C10_4 C11_4 -178.2(4) . . . . ? C9_4 C10_4 C11_4 C12_4 4.6(7) . . . . ? C10_4 C11_4 C12_4 C13_4 -3.4(7) . . . . ? C10_4 C11_4 C12_4 O2_4 177.2(4) . . . . ? C15_4 O2_4 C12_4 C11_4 172.8(4) . . . . ? C15_4 O2_4 C12_4 C13_4 -6.6(7) . . . . ? C11_4 C12_4 C13_4 C14_4 0.0(7) . . . . ? O2_4 C12_4 C13_4 C14_4 179.4(4) . . . . ? C10_4 C9_4 C14_4 C13_4 -1.2(6) . . . . ? N2_4 C9_4 C14_4 C13_4 174.7(4) . . . . ? C12_4 C13_4 C14_4 C9_4 2.3(7) . . . . ? Mo4 Mo3 N1_5 C8_5 3.1(3) . . . . ? N8 Mo3 N1_5 C8_5 -95.9(4) . . . . ? N1_6 Mo3 N1_5 C8_5 95.5(3) . . . . ? N1_4 Mo3 N1_5 C8_5 -178(40) . . . . ? Mo4 Mo3 N1_5 C1_5 168.7(3) . . . . ? N8 Mo3 N1_5 C1_5 69.8(3) . . . . ? N1_6 Mo3 N1_5 C1_5 -98.9(3) . . . . ? N1_4 Mo3 N1_5 C1_5 -12(2) . . . . ? O8 Mo4 N2_5 C8_5 99.1(3) . . . . ? Mo3 Mo4 N2_5 C8_5 -1.6(3) . . . . ? N2_4 Mo4 N2_5 C8_5 176.9(13) . . . . ? N2_6 Mo4 N2_5 C8_5 -94.6(3) . . . . ? O8 Mo4 N2_5 C9_5 -80.5(3) . . . . ? Mo3 Mo4 N2_5 C9_5 178.7(3) . . . . ? N2_4 Mo4 N2_5 C9_5 -2.7(16) . . . . ? N2_6 Mo4 N2_5 C9_5 85.7(3) . . . . ? C8_5 N1_5 C1_5 C2_5 -145.1(4) . . . . ? Mo3 N1_5 C1_5 C2_5 49.5(5) . . . . ? C8_5 N1_5 C1_5 C6_5 42.1(6) . . . . ? Mo3 N1_5 C1_5 C6_5 -123.3(4) . . . . ? C6_5 C1_5 C2_5 C3_5 -2.3(6) . . . . ? N1_5 C1_5 C2_5 C3_5 -175.6(4) . . . . ? C1_5 C2_5 C3_5 C4_5 2.4(7) . . . . ? C2_5 C3_5 C4_5 C5_5 -3.4(8) . . . . ? C2_5 C3_5 C4_5 O1_5 178.7(5) . . . . ? C7_5 O1_5 C4_5 C3_5 167.2(6) . . . . ? C7_5 O1_5 C4_5 C5_5 -10.7(8) . . . . ? C3_5 C4_5 C5_5 C6_5 4.4(7) . . . . ? O1_5 C4_5 C5_5 C6_5 -177.8(5) . . . . ? C4_5 C5_5 C6_5 C1_5 -4.5(7) . . . . ? C2_5 C1_5 C6_5 C5_5 3.3(7) . . . . ? N1_5 C1_5 C6_5 C5_5 176.3(4) . . . . ? C9_5 N2_5 C8_5 N1_5 -175.9(4) . . . . ? Mo4 N2_5 C8_5 N1_5 4.4(6) . . . . ? C1_5 N1_5 C8_5 N2_5 -171.2(4) . . . . ? Mo3 N1_5 C8_5 N2_5 -5.0(6) . . . . ? C8_5 N2_5 C9_5 C10_5 38.5(7) . . . . ? Mo4 N2_5 C9_5 C10_5 -141.9(4) . . . . ? C8_5 N2_5 C9_5 C14_5 -147.2(5) . . . . ? Mo4 N2_5 C9_5 C14_5 32.5(6) . . . . ? C14_5 C9_5 C10_5 C11_5 1.2(8) . . . . ? N2_5 C9_5 C10_5 C11_5 175.7(5) . . . . ? C9_5 C10_5 C11_5 C12_5 -2.6(9) . . . . ? C10_5 C11_5 C12_5 C13_5 -0.3(9) . . . . ? C10_5 C11_5 C12_5 O2_5 -176.2(5) . . . . ? C15_5 O2_5 C12_5 C11_5 164.3(7) . . . . ? C15_5 O2_5 C12_5 C13_5 -11.4(9) . . . . ? C11_5 C12_5 C13_5 C14_5 4.5(9) . . . . ? O2_5 C12_5 C13_5 C14_5 -179.7(6) . . . . ? C10_5 C9_5 C14_5 C13_5 3.0(8) . . . . ? N2_5 C9_5 C14_5 C13_5 -171.6(5) . . . . ? C12_5 C13_5 C14_5 C9_5 -6.0(9) . . . . ? Mo4 Mo3 N1_6 C8_6 -3.4(3) . . . . ? N8 Mo3 N1_6 C8_6 -167.8(7) . . . . ? N1_5 Mo3 N1_6 C8_6 -95.6(4) . . . . ? N1_4 Mo3 N1_6 C8_6 88.8(4) . . . . ? Mo4 Mo3 N1_6 C1_6 178.2(3) . . . . ? N8 Mo3 N1_6 C1_6 13.7(10) . . . . ? N1_5 Mo3 N1_6 C1_6 85.9(4) . . . . ? N1_4 Mo3 N1_6 C1_6 -89.7(4) . . . . ? O8 Mo4 N2_6 C8_6 -170.2(5) . . . . ? Mo3 Mo4 N2_6 C8_6 0.6(4) . . . . ? N2_4 Mo4 N2_6 C8_6 -92.4(4) . . . . ? N2_5 Mo4 N2_6 C8_6 93.5(4) . . . . ? O8 Mo4 N2_6 C9_6 -2.3(8) . . . . ? Mo3 Mo4 N2_6 C9_6 168.5(3) . . . . ? N2_4 Mo4 N2_6 C9_6 75.5(3) . . . . ? N2_5 Mo4 N2_6 C9_6 -98.6(3) . . . . ? C8_6 N1_6 C1_6 C2_6 41.1(7) . . . . ? Mo3 N1_6 C1_6 C2_6 -140.5(4) . . . . ? C8_6 N1_6 C1_6 C6_6 -140.2(5) . . . . ? Mo3 N1_6 C1_6 C6_6 38.3(7) . . . . ? C6_6 C1_6 C2_6 C3_6 3.5(8) . . . . ? N1_6 C1_6 C2_6 C3_6 -177.7(5) . . . . ? C1_6 C2_6 C3_6 C4_6 -2.2(9) . . . . ? C2_6 C3_6 C4_6 C5_6 -0.4(10) . . . . ? C2_6 C3_6 C4_6 O1_6 177.6(6) . . . . ? C7_6 O1_6 C4_6 C3_6 -2.2(10) . . . . ? C7_6 O1_6 C4_6 C5_6 175.9(7) . . . . ? C3_6 C4_6 C5_6 C6_6 1.4(10) . . . . ? O1_6 C4_6 C5_6 C6_6 -176.7(6) . . . . ? C4_6 C5_6 C6_6 C1_6 0.1(9) . . . . ? C2_6 C1_6 C6_6 C5_6 -2.5(9) . . . . ? N1_6 C1_6 C6_6 C5_6 178.7(5) . . . . ? C9_6 N2_6 C8_6 N1_6 -171.7(4) . . . . ? Mo4 N2_6 C8_6 N1_6 -3.5(6) . . . . ? C1_6 N1_6 C8_6 N2_6 -176.8(4) . . . . ? Mo3 N1_6 C8_6 N2_6 4.6(6) . . . . ? C8_6 N2_6 C9_6 C14_6 -152.4(6) . . . . ? Mo4 N2_6 C9_6 C14_6 39.9(7) . . . . ? C8_6 N2_6 C9_6 C10_6 35.1(8) . . . . ? Mo4 N2_6 C9_6 C10_6 -132.6(5) . . . . ? C14_6 C9_6 C10_6 C11_6 5.0(10) . . . . ? N2_6 C9_6 C10_6 C11_6 177.7(6) . . . . ? C9_6 C10_6 C11_6 C12_6 -3.0(11) . . . . ? C10_6 C11_6 C12_6 C13_6 -1.3(11) . . . . ? C10_6 C11_6 C12_6 O2_6 -179.4(7) . . . . ? C15_6 O2_6 C12_6 C11_6 170.5(7) . . . . ? C15_6 O2_6 C12_6 C13_6 -7.5(11) . . . . ? C11_6 C12_6 C13_6 C14_6 3.5(11) . . . . ? O2_6 C12_6 C13_6 C14_6 -178.5(7) . . . . ? C10_6 C9_6 C14_6 C13_6 -2.8(10) . . . . ? N2_6 C9_6 C14_6 C13_6 -175.6(6) . . . . ? C12_6 C13_6 C14_6 C9_6 -1.4(11) . . . . ? C4S_7 O1S_7 C1S_7 C2S_7 -26.6(5) . . . . ? O1S_7 C1S_7 C2S_7 C3S_7 3.5(5) . . . . ? C1S_7 C2S_7 C3S_7 C4S_7 23.0(5) . . . . ? C2S_7 C3S_7 C4S_7 O1S_7 -40.4(5) . . . . ? C1S_7 O1S_7 C4S_7 C3S_7 43.5(5) . . . . ? C4S_8 O1S_8 C1S_8 C2S_8 -7.9(8) . . . . ? O1S_8 C1S_8 C2S_8 C3S_8 -21.6(7) . . . . ? C1S_8 C2S_8 C3S_8 C4S_8 44.2(7) . . . . ? C2S_8 C3S_8 C4S_8 O1S_8 -50.7(7) . . . . ? C1S_8 O1S_8 C4S_8 C3S_8 38.6(8) . . . . ? C4S_9 O1S_9 C1S_9 C3S_9 -20.7(8) . . . . ? O1S_9 C1S_9 C3S_9 C2S_9 45.0(6) . . . . ? C1S_9 C3S_9 C2S_9 C4S_9 -52.3(6) . . . . ? C3S_9 C2S_9 C4S_9 O1S_9 42.1(9) . . . . ? C1S_9 O1S_9 C4S_9 C2S_9 -14.8(11) . . . . ? C4S_10 O1S_10 C1S_10 C2S_10 -18.6(7) . . . . ? O1S_10 C1S_10 C2S_10 C3S_10 -11.3(7) . . . . ? C1S_10 C2S_10 C3S_10 C4S_10 38.6(7) . . . . ? C2S_10 C3S_10 C4S_10 O1S_10 -51.3(5) . . . . ? C1S_10 O1S_10 C4S_10 C3S_10 45.9(6) . . . . ? C4S_11 O1S_11 C1S_11 C2S_11 -10.4(13) . . . . ? O1S_11 C1S_11 C2S_11 C3S_11 -17.5(12) . . . . ? C1S_11 C2S_11 C3S_11 C4S_11 40.0(10) . . . . ? C2S_11 C3S_11 C4S_11 O1S_11 -48.0(10) . . . . ? C1S_11 O1S_11 C4S_11 C3S_11 38.6(12) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.198 _refine_diff_density_min -0.844 _refine_diff_density_rms 0.109 #===============================End of compound 1================= #==============================compound 2========================= data_xl _database_code_depnum_ccdc_archive 'CCDC 652614' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (MO2(DAniF)3)2(trans-C8H8N2O2).4CH2Cl2 _chemical_melting_point ? _chemical_formula_moiety C102H106Cl8Mo4N14O14 _chemical_formula_sum 'C102 H106 Cl8 Mo4 N14 O14' _chemical_formula_weight 2419.37 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' Cl Cl 0.1484 0.1585 '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 11.345(4) _cell_length_b 16.008(6) _cell_length_c 16.851(6) _cell_angle_alpha 70.111(7) _cell_angle_beta 73.723(6) _cell_angle_gamma 70.823(6) _cell_volume 2668.7(17) _cell_formula_units_Z 1 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 4522 _cell_measurement_theta_min 2.53 _cell_measurement_theta_max 27.36 _exptl_crystal_description needle _exptl_crystal_colour green _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 0.727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7748 _exptl_absorpt_correction_T_max 0.8743 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER-SMART 1000' _diffrn_measurement_method w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13517 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8832 _reflns_number_gt 6165 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0953P)^2^+4.3341P] 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 8832 _refine_ls_number_parameters 684 _refine_ls_number_restraints 796 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1809 _refine_ls_wR_factor_gt 0.1586 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.130 _refine_ls_shift/su_mean 0.003 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 0.32107(3) 0.87159(2) 0.27403(2) 0.03356(10) Uani 1 1 d U . . Mo2 Mo 0.19144(3) 0.99884(2) 0.23828(2) 0.03906(11) Uani 1 1 d U A . N1 N 0.4551(3) 0.8743(2) 0.1583(2) 0.0338(8) Uani 1 1 d U A . N2 N 0.4310(3) 0.9300(2) 0.3159(2) 0.0425(7) Uani 1 1 d U . . N3 N 0.2866(3) 1.0685(2) 0.2779(2) 0.0475(8) Uani 1 1 d U . . N4 N 0.2242(3) 0.8064(2) 0.2269(2) 0.0436(7) Uani 1 1 d U . . N5 N 0.0826(3) 0.9466(3) 0.1893(2) 0.0472(7) Uani 1 1 d U . . N6 N 0.2136(3) 0.8364(2) 0.4032(2) 0.0378(8) Uani 1 1 d U . . N7 N 0.0707(3) 0.9745(2) 0.3620(2) 0.0370(8) Uani 1 1 d U . . O1 O 0.2798(3) 1.04645(19) 0.11267(19) 0.0486(8) Uani 1 1 d U . . O3 O 0.0885(4) 1.4398(2) 0.2648(3) 0.0884(11) Uani 1 1 d DU . . O4 O 0.4293(4) 0.4484(3) 0.1969(3) 0.0834(11) Uani 1 1 d U . . O6 O 0.3588(3) 0.4897(2) 0.6321(2) 0.0742(11) Uani 1 1 d DU . . O7 O -0.4336(3) 1.1723(2) 0.3642(2) 0.0591(10) Uani 1 1 d U A . C1 C 0.4789(3) 0.9345(3) 0.0826(2) 0.0306(8) Uani 1 1 d U . . C2 C 0.3862(4) 1.0226(3) 0.0599(3) 0.0354(9) Uani 1 1 d U A . C3 C 0.4111(3) 1.0832(3) -0.0205(2) 0.0339(10) Uani 1 1 d U . . H3A H 0.3504 1.1397 -0.0343 0.041 Uiso 1 1 calc R A . C17 C 0.5477(4) 0.7815(3) 0.1698(3) 0.0586(15) Uani 1 1 d U . . H17A H 0.5557 0.7574 0.1224 0.088 Uiso 1 1 calc R A . H17B H 0.5175 0.7402 0.2235 0.088 Uiso 1 1 calc R . . H17C H 0.6299 0.7869 0.1710 0.088 Uiso 1 1 calc R . . C20 C 0.3903(4) 1.0192(3) 0.3104(3) 0.0476(9) Uani 1 1 d U . . H20A H 0.4343 1.0471 0.3293 0.057 Uiso 1 1 calc R . . C21 C 0.5465(4) 0.8805(3) 0.3460(3) 0.0475(9) Uani 1 1 d DU . . C22 C 0.5480(4) 0.8477(4) 0.4322(3) 0.0591(12) Uani 1 1 d DU . . H22A H 0.4727 0.8626 0.4717 0.071 Uiso 1 1 calc R . . C23 C 0.6579(4) 0.7932(4) 0.4626(3) 0.0664(13) Uani 1 1 d DU . . H23A H 0.6562 0.7697 0.5220 0.080 Uiso 1 1 calc R . . C24 C 0.7695(4) 0.7735(4) 0.4056(3) 0.0630(11) Uani 1 1 d DU . . C25 C 0.7713(5) 0.8080(4) 0.3207(3) 0.0791(14) Uani 1 1 d DU . . H25A H 0.8474 0.7956 0.2812 0.095 Uiso 1 1 calc R . . C26 C 0.6586(5) 0.8627(4) 0.2915(3) 0.0744(14) Uani 1 1 d DU . . H26A H 0.6611 0.8879 0.2320 0.089 Uiso 1 1 calc R . . O2 O 0.8749(3) 0.7203(3) 0.4406(2) 0.0723(10) Uani 1 1 d DU . . C27 C 0.9913(5) 0.7019(5) 0.3842(4) 0.0909(19) Uani 1 1 d DU . . H27A H 1.0567 0.6620 0.4169 0.136 Uiso 1 1 calc R . . H27B H 1.0139 0.7591 0.3513 0.136 Uiso 1 1 calc R . . H27C H 0.9839 0.6717 0.3453 0.136 Uiso 1 1 calc R . . C31 C 0.2405(4) 1.1619(3) 0.2778(3) 0.0529(9) Uani 1 1 d U . . C32 C 0.2266(4) 1.1926(3) 0.3472(4) 0.0588(10) Uani 1 1 d U . . H32A H 0.2518 1.1503 0.3978 0.071 Uiso 1 1 calc R . . C33 C 0.1764(5) 1.2841(3) 0.3445(4) 0.0642(11) Uani 1 1 d DU . . H33A H 0.1683 1.3036 0.3929 0.077 Uiso 1 1 calc R . . C34 C 0.1383(5) 1.3471(3) 0.2715(4) 0.0703(11) Uani 1 1 d DU . . C35 C 0.1492(5) 1.3175(3) 0.2005(4) 0.0702(12) Uani 1 1 d DU . . H35A H 0.1219 1.3601 0.1507 0.084 Uiso 1 1 calc R . . C36 C 0.2001(5) 1.2254(3) 0.2029(4) 0.0598(11) Uani 1 1 d U . . H36A H 0.2076 1.2055 0.1549 0.072 Uiso 1 1 calc R . . C37 C 0.0979(7) 1.4726(4) 0.3269(5) 0.1075(19) Uani 1 1 d DU . . H37A H 0.0763 1.5392 0.3081 0.161 Uiso 1 1 calc R . . H37B H 0.1842 1.4493 0.3373 0.161 Uiso 1 1 calc R . . H37C H 0.0397 1.4525 0.3794 0.161 Uiso 1 1 calc R . . C40 C 0.1260(4) 0.8586(3) 0.1922(3) 0.0465(9) Uani 1 1 d U A . H40A H 0.0852 0.8328 0.1686 0.056 Uiso 1 1 calc R . . C41 C 0.2759(4) 0.7155(3) 0.2166(3) 0.0461(8) Uani 1 1 d U . . C42 C 0.3238(4) 0.6439(3) 0.2830(3) 0.0493(10) Uani 1 1 d U . . H42A H 0.3202 0.6553 0.3349 0.059 Uiso 1 1 calc R . . C43 C 0.3763(5) 0.5564(3) 0.2738(3) 0.0577(10) Uani 1 1 d U . . H43A H 0.4111 0.5087 0.3185 0.069 Uiso 1 1 calc R . . C44 C 0.3778(5) 0.5390(4) 0.1983(4) 0.0663(10) Uani 1 1 d U . . C45 C 0.3328(5) 0.6095(4) 0.1308(3) 0.0637(11) Uani 1 1 d U . . H45A H 0.3357 0.5978 0.0791 0.076 Uiso 1 1 calc R . . C46 C 0.2836(5) 0.6969(3) 0.1402(3) 0.0561(10) Uani 1 1 d U . . H46A H 0.2544 0.7454 0.0939 0.067 Uiso 1 1 calc R . . C47 C 0.4199(8) 0.4259(4) 0.1244(4) 0.1012(19) Uani 1 1 d U . . H47A H 0.4582 0.3608 0.1304 0.152 Uiso 1 1 calc R . . H47B H 0.4641 0.4612 0.0724 0.152 Uiso 1 1 calc R . . H47C H 0.3312 0.4404 0.1211 0.152 Uiso 1 1 calc R . . C60 C 0.1044(4) 0.8969(3) 0.4218(3) 0.0375(9) Uani 1 1 d U A . H60A H 0.0521 0.8847 0.4764 0.045 Uiso 1 1 calc R . . C61 C 0.2446(4) 0.7505(3) 0.4663(3) 0.0374(9) Uani 1 1 d U . . C62 C 0.3705(4) 0.7008(3) 0.4621(3) 0.0440(10) Uani 1 1 d U . . H62A H 0.4333 0.7262 0.4204 0.053 Uiso 1 1 calc R . . C63 C 0.4060(4) 0.6154(3) 0.5174(3) 0.0495(11) Uani 1 1 d DU . . H63A H 0.4923 0.5832 0.5127 0.059 Uiso 1 1 calc R . . C64 C 0.3166(4) 0.5760(3) 0.5800(3) 0.0536(11) Uani 1 1 d DU . . C65 C 0.1909(4) 0.6252(3) 0.5856(3) 0.0519(11) Uani 1 1 d DU . . H65A H 0.1285 0.6002 0.6281 0.062 Uiso 1 1 calc R . . C66 C 0.1557(4) 0.7114(3) 0.5291(3) 0.0457(11) Uani 1 1 d U . . H66A H 0.0694 0.7437 0.5338 0.055 Uiso 1 1 calc R . . C67 C 0.2731(7) 0.4350(4) 0.6699(5) 0.109(2) Uani 1 1 d DU . . H67A H 0.3195 0.3713 0.6889 0.164 Uiso 1 1 calc R . . H67B H 0.2244 0.4414 0.6283 0.164 Uiso 1 1 calc R . . H67C H 0.2160 0.4545 0.7189 0.164 Uiso 1 1 calc R . . C71 C -0.0580(4) 1.0273(3) 0.3745(3) 0.0359(8) Uani 1 1 d U A . C72 C -0.1573(4) 0.9841(3) 0.4054(3) 0.0460(10) Uani 1 1 d U . . H72A H -0.1394 0.9199 0.4283 0.055 Uiso 1 1 calc R A . C73 C -0.2815(4) 1.0352(3) 0.4026(3) 0.0517(11) Uani 1 1 d U A . H73A H -0.3476 1.0055 0.4232 0.062 Uiso 1 1 calc R . . C74 C -0.3091(4) 1.1293(3) 0.3697(3) 0.0470(10) Uani 1 1 d U . . C75 C -0.2120(4) 1.1733(3) 0.3435(3) 0.0438(10) Uani 1 1 d U A . H75A H -0.2306 1.2378 0.3236 0.053 Uiso 1 1 calc R . . C76 C -0.0874(4) 1.1217(3) 0.3467(3) 0.0395(9) Uani 1 1 d U . . H76A H -0.0221 1.1517 0.3297 0.047 Uiso 1 1 calc R A . C77 C -0.4618(5) 1.2682(4) 0.3186(4) 0.0696(17) Uani 1 1 d U . . H77A H -0.5500 1.2894 0.3121 0.104 Uiso 1 1 calc R A . H77B H -0.4072 1.2771 0.2623 0.104 Uiso 1 1 calc R . . H77C H -0.4473 1.3030 0.3506 0.104 Uiso 1 1 calc R . . C51 C -0.0295(7) 0.9846(5) 0.1476(5) 0.0477(7) Uani 0.515(3) 1 d PDU A -1 C52 C -0.1223(7) 1.0500(5) 0.1806(5) 0.0461(8) Uani 0.515(3) 1 d PDU A -1 H52A H -0.1119 1.0627 0.2283 0.055 Uiso 0.515(3) 1 calc PR A -1 C53 C -0.2335(7) 1.0994(6) 0.1460(5) 0.0455(8) Uani 0.515(3) 1 d PDU A -1 H53A H -0.2952 1.1450 0.1693 0.055 Uiso 0.515(3) 1 calc PR A -1 C54 C -0.2487(7) 1.0785(5) 0.0768(5) 0.0455(7) Uani 0.515(3) 1 d PDU A -1 C55 C -0.16109(12) 1.0131(4) 0.04577(15) 0.0468(8) Uani 0.515(3) 1 d PDU A -1 H55A H -0.1672 1.0008 -0.0034 0.056 Uiso 0.515(3) 1 calc PR A -1 C56 C -0.06093(12) 0.96361(17) 0.08755(5) 0.0493(8) Uani 0.515(3) 1 d PDU A -1 H56A H -0.0097 0.9098 0.0723 0.059 Uiso 0.515(3) 1 calc PR A -1 O5 O -0.3531(5) 1.1201(4) 0.0382(4) 0.0506(9) Uani 0.515(3) 1 d PDU A -1 C57 C -0.4515(8) 1.1872(6) 0.0691(6) 0.0558(13) Uani 0.515(3) 1 d PDU A -1 H57A H -0.5099 1.2173 0.0293 0.084 Uiso 0.515(3) 1 calc PR A -1 H57B H -0.4168 1.2322 0.0749 0.084 Uiso 0.515(3) 1 calc PR A -1 H57C H -0.4965 1.1587 0.1248 0.084 Uiso 0.515(3) 1 calc PR A -1 C51A C -0.0273(9) 1.0141(7) 0.1621(6) 0.0477(7) Uani 0.485(3) 1 d PU A -2 C52A C -0.0327(8) 1.1061(6) 0.1271(6) 0.0461(8) Uani 0.485(3) 1 d PU A -2 H52B H 0.0379 1.1276 0.1215 0.055 Uiso 0.485(3) 1 calc PR A -2 C53A C -0.1422(8) 1.1673(6) 0.1002(6) 0.0455(8) Uani 0.485(3) 1 d PU A -2 H53B H -0.1430 1.2296 0.0754 0.055 Uiso 0.485(3) 1 calc PR A -2 C54A C -0.2461(8) 1.1419(6) 0.1078(6) 0.0455(7) Uani 0.485(3) 1 d PU A -2 C55A C -0.2435(9) 1.0498(7) 0.1449(6) 0.0468(8) Uani 0.485(3) 1 d PU A -2 H55B H -0.3149 1.0290 0.1513 0.056 Uiso 0.485(3) 1 calc PR A -2 C56A C -0.1325(8) 0.9875(7) 0.1730(6) 0.0493(8) Uani 0.485(3) 1 d PU A -2 H56B H -0.1324 0.9255 0.2002 0.059 Uiso 0.485(3) 1 calc PR A -2 O5A O -0.3520(5) 1.2069(4) 0.0820(4) 0.0506(9) Uani 0.485(3) 1 d PDU A -2 C57A C -0.4586(9) 1.1739(7) 0.0921(8) 0.0558(13) Uani 0.485(3) 1 d PDU A -2 H57D H -0.5183 1.2204 0.0579 0.084 Uiso 0.485(3) 1 calc PR A -2 H57E H -0.4997 1.1602 0.1521 0.084 Uiso 0.485(3) 1 calc PR A -2 H57F H -0.4307 1.1185 0.0731 0.084 Uiso 0.485(3) 1 calc PR A -2 Cl1 Cl 0.1958(8) 0.5839(4) -0.1730(4) 0.261(3) Uani 0.637(5) 1 d PDU . . Cl2 Cl 0.3031(7) 0.4192(5) -0.0579(5) 0.274(4) Uani 0.637(5) 1 d PDU . . C1S C 0.2501(14) 0.5356(9) -0.0724(10) 0.261(6) Uani 0.637(5) 1 d PDU . . H1SA H 0.3190 0.5607 -0.0741 0.314 Uiso 0.637(5) 1 calc PR . . H1SB H 0.1804 0.5500 -0.0253 0.314 Uiso 0.637(5) 1 calc PR . . Cl3 Cl -0.0518(7) 1.2795(6) 0.0483(5) 0.2320(15) Uani 0.424(4) 1 d PDU B 1 Cl4 Cl 0.0798(10) 1.2722(9) -0.1236(6) 0.266(2) Uani 0.424(4) 1 d PDU B 1 C2S C 0.037(2) 1.2050(11) -0.0177(9) 0.219(3) Uani 0.424(4) 1 d PDU B 1 H2SA H 0.1135 1.1650 0.0046 0.262 Uiso 0.424(4) 1 calc PR B 1 H2SB H -0.0143 1.1662 -0.0176 0.262 Uiso 0.424(4) 1 calc PR B 1 Cl3A Cl 0.0735(7) 1.2872(6) -0.1441(5) 0.2320(15) Uani 0.576(4) 1 d PDU B 2 Cl4A Cl 0.0718(7) 1.3423(6) -0.0040(4) 0.266(2) Uani 0.576(4) 1 d PDU B 2 C2SA C -0.0093(14) 1.3713(11) -0.0881(9) 0.219(3) Uani 0.576(4) 1 d PDU B 2 H2SC H -0.0069 1.4330 -0.1257 0.262 Uiso 0.576(4) 1 calc PR B 2 H2SD H -0.0981 1.3691 -0.0658 0.262 Uiso 0.576(4) 1 calc PR B 2 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 0.02871(15) 0.02837(18) 0.03242(18) -0.00145(14) -0.00310(13) -0.00243(13) Mo2 0.03328(17) 0.0305(2) 0.03356(19) -0.00061(15) 0.00207(15) 0.00168(15) N1 0.0314(13) 0.0315(14) 0.0307(13) -0.0055(11) -0.0044(11) -0.0023(11) N2 0.0382(11) 0.0420(13) 0.0455(14) -0.0143(12) -0.0008(11) -0.0113(10) N3 0.0432(13) 0.0313(12) 0.0550(15) -0.0092(11) 0.0066(12) -0.0090(11) N4 0.0417(12) 0.0414(12) 0.0426(14) 0.0015(11) -0.0144(12) -0.0126(11) N5 0.0361(11) 0.0486(13) 0.0426(13) -0.0005(11) -0.0104(10) -0.0025(10) N6 0.0377(13) 0.0351(14) 0.0329(12) -0.0017(11) -0.0046(11) -0.0093(11) N7 0.0320(12) 0.0364(14) 0.0350(13) -0.0105(11) 0.0008(11) -0.0047(10) O1 0.0408(13) 0.0321(14) 0.0439(13) 0.0018(11) 0.0069(11) 0.0025(11) O3 0.082(2) 0.0496(14) 0.124(2) -0.0354(14) -0.0043(19) -0.0056(16) O4 0.119(2) 0.0509(15) 0.0780(17) -0.0192(13) -0.0391(17) -0.0006(17) O6 0.0726(17) 0.0473(16) 0.0719(19) 0.0191(15) -0.0208(16) -0.0067(13) O7 0.0357(12) 0.0533(16) 0.0670(18) -0.0058(15) -0.0003(13) -0.0034(12) C1 0.0276(13) 0.0317(14) 0.0320(14) -0.0072(12) -0.0068(12) -0.0075(12) C2 0.0317(13) 0.0288(14) 0.0376(14) -0.0073(12) 0.0000(12) -0.0047(12) C3 0.0288(16) 0.0249(17) 0.0391(17) -0.0055(14) -0.0040(14) -0.0009(14) C17 0.046(2) 0.047(2) 0.051(3) 0.003(2) -0.0036(19) 0.0081(19) C20 0.0423(15) 0.0408(14) 0.0516(18) -0.0122(14) 0.0031(14) -0.0108(12) C21 0.0373(12) 0.0593(16) 0.0488(14) -0.0196(14) -0.0044(12) -0.0146(13) C22 0.0385(15) 0.076(2) 0.0522(16) -0.0123(18) -0.0025(14) -0.0112(16) C23 0.0449(16) 0.083(2) 0.0575(18) -0.0073(19) -0.0091(14) -0.0117(17) C24 0.0408(13) 0.0830(19) 0.0656(16) -0.0226(16) -0.0144(13) -0.0106(15) C25 0.0474(17) 0.108(2) 0.0624(17) -0.027(2) -0.0072(16) 0.0067(19) C26 0.0488(16) 0.102(2) 0.0522(18) -0.0228(19) -0.0057(15) 0.0044(19) O2 0.0451(13) 0.087(2) 0.0794(18) -0.0198(17) -0.0198(13) -0.0064(15) C27 0.051(2) 0.125(4) 0.097(3) -0.060(3) -0.024(2) 0.017(3) C31 0.0460(16) 0.0373(13) 0.0637(16) -0.0143(12) 0.0081(15) -0.0109(13) C32 0.0475(18) 0.0489(15) 0.0730(17) -0.0239(14) 0.0061(17) -0.0106(16) C33 0.0496(19) 0.0521(16) 0.0876(18) -0.0317(15) 0.0048(17) -0.0110(16) C34 0.0588(18) 0.0438(14) 0.1002(17) -0.0269(12) 0.0011(17) -0.0089(15) C35 0.064(2) 0.0409(16) 0.0858(18) -0.0141(15) 0.0010(19) -0.0043(17) C36 0.0551(19) 0.0358(15) 0.0724(18) -0.0117(14) 0.0049(17) -0.0085(16) C37 0.103(4) 0.072(3) 0.152(4) -0.062(2) 0.003(4) -0.017(3) C40 0.0365(14) 0.0482(15) 0.0452(17) 0.0024(14) -0.0113(13) -0.0113(12) C41 0.0509(15) 0.0419(13) 0.0457(14) -0.0001(11) -0.0202(13) -0.0151(12) C42 0.0613(18) 0.0405(15) 0.0487(16) -0.0038(13) -0.0273(15) -0.0109(15) C43 0.0749(19) 0.0419(15) 0.0594(16) -0.0055(14) -0.0331(16) -0.0107(16) C44 0.0904(19) 0.0462(14) 0.0650(15) -0.0118(12) -0.0328(16) -0.0092(16) C45 0.084(2) 0.0524(16) 0.0561(17) -0.0095(14) -0.0278(17) -0.0126(17) C46 0.0673(19) 0.0497(16) 0.0474(15) -0.0011(14) -0.0233(16) -0.0122(17) C47 0.151(5) 0.067(3) 0.089(3) -0.033(2) -0.039(3) -0.007(3) C60 0.0347(14) 0.0375(16) 0.0332(15) -0.0054(13) 0.0001(13) -0.0100(12) C61 0.0406(13) 0.0352(14) 0.0348(14) -0.0046(12) -0.0109(12) -0.0099(11) C62 0.0421(14) 0.0370(16) 0.0424(17) -0.0002(14) -0.0098(14) -0.0066(14) C63 0.0466(15) 0.0398(17) 0.0508(18) 0.0010(15) -0.0139(15) -0.0067(14) C64 0.0552(15) 0.0407(15) 0.0525(17) 0.0076(14) -0.0180(14) -0.0109(13) C65 0.0523(15) 0.0425(17) 0.0485(19) 0.0031(15) -0.0070(16) -0.0148(14) C66 0.0441(15) 0.0399(17) 0.0423(18) 0.0005(14) -0.0074(14) -0.0098(14) C67 0.098(3) 0.060(3) 0.116(4) 0.040(3) -0.017(4) -0.021(2) C71 0.0338(12) 0.0372(13) 0.0336(14) -0.0134(13) -0.0020(12) -0.0049(11) C72 0.0399(14) 0.0374(16) 0.0524(19) -0.0092(16) -0.0019(15) -0.0085(12) C73 0.0390(14) 0.0438(15) 0.062(2) -0.0085(17) 0.0001(16) -0.0116(13) C74 0.0352(13) 0.0427(15) 0.0507(17) -0.0107(14) -0.0004(14) -0.0028(12) C75 0.0399(14) 0.0363(16) 0.0442(18) -0.0088(15) -0.0026(15) -0.0027(12) C76 0.0382(14) 0.0360(14) 0.0393(17) -0.0100(14) -0.0018(14) -0.0081(13) C77 0.046(2) 0.055(2) 0.081(3) -0.003(2) -0.008(2) 0.002(2) C51 0.0415(10) 0.0428(11) 0.0506(11) -0.0065(11) -0.0140(9) -0.0024(10) C52 0.0428(11) 0.0412(11) 0.0523(12) -0.0113(11) -0.0177(10) -0.0026(10) C53 0.0426(11) 0.0392(12) 0.0543(12) -0.0137(11) -0.0173(11) -0.0022(10) C54 0.0417(10) 0.0411(11) 0.0532(12) -0.0127(11) -0.0184(10) -0.0026(10) C55 0.0437(11) 0.0407(12) 0.0551(13) -0.0125(12) -0.0174(11) -0.0033(11) C56 0.0445(11) 0.0415(13) 0.0571(13) -0.0096(11) -0.0172(11) -0.0026(11) O5 0.0437(12) 0.0476(15) 0.0569(16) -0.0110(14) -0.0224(12) 0.0001(12) C57 0.0432(16) 0.050(2) 0.062(3) -0.001(2) -0.0244(18) 0.0010(15) C51A 0.0415(10) 0.0428(11) 0.0506(11) -0.0065(11) -0.0140(9) -0.0024(10) C52A 0.0428(11) 0.0412(11) 0.0523(12) -0.0113(11) -0.0177(10) -0.0026(10) C53A 0.0426(11) 0.0392(12) 0.0543(12) -0.0137(11) -0.0173(11) -0.0022(10) C54A 0.0417(10) 0.0411(11) 0.0532(12) -0.0127(11) -0.0184(10) -0.0026(10) C55A 0.0437(11) 0.0407(12) 0.0551(13) -0.0125(12) -0.0174(11) -0.0033(11) C56A 0.0445(11) 0.0415(13) 0.0571(13) -0.0096(11) -0.0172(11) -0.0026(11) O5A 0.0437(12) 0.0476(15) 0.0569(16) -0.0110(14) -0.0224(12) 0.0001(12) C57A 0.0432(16) 0.050(2) 0.062(3) -0.001(2) -0.0244(18) 0.0010(15) Cl1 0.366(8) 0.210(5) 0.167(4) -0.017(4) 0.018(4) -0.118(5) Cl2 0.231(7) 0.288(4) 0.244(6) -0.111(4) -0.049(5) 0.049(5) C1S 0.097(10) 0.228(5) 0.342(7) 0.083(15) -0.078(7) -0.029(12) Cl3 0.147(3) 0.356(3) 0.269(2) -0.193(2) 0.012(2) -0.094(3) Cl4 0.209(4) 0.417(5) 0.247(2) -0.173(2) -0.019(2) -0.110(4) C2S 0.141(8) 0.315(6) 0.266(4) -0.169(3) -0.015(4) -0.069(8) Cl3A 0.147(3) 0.356(3) 0.269(2) -0.193(2) 0.012(2) -0.094(3) Cl4A 0.209(4) 0.417(5) 0.247(2) -0.173(2) -0.019(2) -0.110(4) C2SA 0.141(8) 0.315(6) 0.266(4) -0.169(3) -0.015(4) -0.069(8) _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 Mo2 2.0902(7) . ? Mo1 N1 2.108(3) . ? Mo1 N2 2.154(4) . ? Mo1 N6 2.161(3) . ? Mo1 N4 2.175(4) . ? Mo2 O1 2.069(3) . ? Mo2 N3 2.135(4) . ? Mo2 N7 2.139(3) . ? Mo2 N5 2.151(4) . ? N1 C1 1.331(5) . ? N1 C17 1.496(5) . ? N2 C20 1.327(6) . ? N2 C21 1.421(5) . ? N3 C20 1.328(6) . ? N3 C31 1.412(6) . ? N4 C40 1.305(5) . ? N4 C41 1.432(6) . ? N5 C40 1.319(6) . ? N5 C51A 1.425(10) . ? N5 C51 1.477(9) . ? N6 C60 1.331(5) . ? N6 C61 1.429(5) . ? N7 C60 1.326(5) . ? N7 C71 1.425(5) . ? O1 C2 1.311(5) . ? O3 C37 1.361(9) . ? O3 C34 1.380(6) . ? O4 C44 1.381(6) . ? O4 C47 1.425(8) . ? O6 C64 1.373(5) . ? O6 C67 1.395(8) . ? O7 C74 1.367(5) . ? O7 C77 1.437(6) . ? C1 C3 1.403(5) 2_675 ? C1 C2 1.457(5) . ? C2 C3 1.389(5) . ? C3 C1 1.403(5) 2_675 ? C3 H3A 0.9400 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C20 H20A 0.9400 . ? C21 C26 1.351(6) . ? C21 C22 1.370(6) . ? C22 C23 1.385(6) . ? C22 H22A 0.9400 . ? C23 C24 1.372(6) . ? C23 H23A 0.9400 . ? C24 C25 1.344(7) . ? C24 O2 1.374(5) . ? C25 C26 1.403(7) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? O2 C27 1.401(6) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 H27C 0.9700 . ? C31 C32 1.367(8) . ? C31 C36 1.408(7) . ? C32 C33 1.376(7) . ? C32 H32A 0.9400 . ? C33 C34 1.373(8) . ? C33 H33A 0.9400 . ? C34 C35 1.391(9) . ? C35 C36 1.386(7) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C40 H40A 0.9400 . ? C41 C42 1.386(6) . ? C41 C46 1.390(7) . ? C42 C43 1.373(7) . ? C42 H42A 0.9400 . ? C43 C44 1.387(8) . ? C43 H43A 0.9400 . ? C44 C45 1.380(7) . ? C45 C46 1.373(7) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 H47C 0.9700 . ? C60 H60A 0.9400 . ? C61 C66 1.376(6) . ? C61 C62 1.383(5) . ? C62 C63 1.372(6) . ? C62 H62A 0.9400 . ? C63 C64 1.380(6) . ? C63 H63A 0.9400 . ? C64 C65 1.378(6) . ? C65 C66 1.388(6) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C67 H67C 0.9700 . ? C71 C76 1.374(6) . ? C71 C72 1.398(6) . ? C72 C73 1.383(6) . ? C72 H72A 0.9400 . ? C73 C74 1.376(6) . ? C73 H73A 0.9400 . ? C74 C75 1.389(7) . ? C75 C76 1.390(6) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C77 H77A 0.9700 . ? C77 H77B 0.9700 . ? C77 H77C 0.9700 . ? C51 C56 1.332(9) . ? C51 C52 1.362(10) . ? C52 C53 1.414(9) . ? C52 H52A 0.9400 . ? C53 C54 1.384(11) . ? C53 H53A 0.9400 . ? C54 C55 1.325(8) . ? C54 O5 1.375(8) . ? C55 C56 1.375(2) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? O5 C57 1.393(9) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C51A C56A 1.341(14) . ? C51A C52A 1.375(13) . ? C52A C53A 1.387(12) . ? C52A H52B 0.9400 . ? C53A C54A 1.329(13) . ? C53A H53B 0.9400 . ? C54A O5A 1.370(10) . ? C54A C55A 1.385(13) . ? C55A C56A 1.411(12) . ? C55A H55B 0.9400 . ? C56A H56B 0.9400 . ? O5A C57A 1.420(11) . ? C57A H57D 0.9700 . ? C57A H57E 0.9700 . ? C57A H57F 0.9700 . ? Cl1 C1S 1.798(14) . ? Cl2 C1S 1.712(13) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? Cl3 C2S 1.777(15) . ? Cl4 C2S 1.769(14) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? Cl3A C2SA 1.766(14) . ? Cl4A C2SA 1.754(14) . ? C2SA H2SC 0.9800 . ? C2SA H2SD 0.9800 . ? 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 Mo2 Mo1 N1 100.34(8) . . ? Mo2 Mo1 N2 92.24(9) . . ? N1 Mo1 N2 89.34(14) . . ? Mo2 Mo1 N6 93.51(9) . . ? N1 Mo1 N6 166.15(12) . . ? N2 Mo1 N6 90.45(14) . . ? Mo2 Mo1 N4 91.07(9) . . ? N1 Mo1 N4 86.99(14) . . ? N2 Mo1 N4 175.45(13) . . ? N6 Mo1 N4 92.46(14) . . ? O1 Mo2 Mo1 99.79(8) . . ? O1 Mo2 N3 89.02(14) . . ? Mo1 Mo2 N3 93.09(10) . . ? O1 Mo2 N7 168.48(11) . . ? Mo1 Mo2 N7 91.70(8) . . ? N3 Mo2 N7 91.07(14) . . ? O1 Mo2 N5 87.76(14) . . ? Mo1 Mo2 N5 94.28(10) . . ? N3 Mo2 N5 172.36(13) . . ? N7 Mo2 N5 90.70(14) . . ? C1 N1 C17 115.2(3) . . ? C1 N1 Mo1 137.7(2) . . ? C17 N1 Mo1 107.0(2) . . ? C20 N2 C21 117.7(4) . . ? C20 N2 Mo1 117.7(3) . . ? C21 N2 Mo1 124.6(3) . . ? C20 N3 C31 118.1(5) . . ? C20 N3 Mo2 117.8(3) . . ? C31 N3 Mo2 123.9(3) . . ? C40 N4 C41 117.9(4) . . ? C40 N4 Mo1 117.5(3) . . ? C41 N4 Mo1 123.4(3) . . ? C40 N5 C51A 131.7(6) . . ? C40 N5 C51 107.9(5) . . ? C51A N5 C51 24.2(5) . . ? C40 N5 Mo2 115.4(3) . . ? C51A N5 Mo2 112.9(5) . . ? C51 N5 Mo2 136.6(4) . . ? C60 N6 C61 118.1(3) . . ? C60 N6 Mo1 116.5(2) . . ? C61 N6 Mo1 125.1(2) . . ? C60 N7 C71 118.0(3) . . ? C60 N7 Mo2 119.4(2) . . ? C71 N7 Mo2 120.6(2) . . ? C2 O1 Mo2 139.3(2) . . ? C37 O3 C34 118.4(5) . . ? C44 O4 C47 116.5(4) . . ? C64 O6 C67 117.8(4) . . ? C74 O7 C77 116.6(4) . . ? N1 C1 C3 123.2(3) . 2_675 ? N1 C1 C2 119.8(3) . . ? C3 C1 C2 117.0(3) 2_675 . ? O1 C2 C3 118.9(3) . . ? O1 C2 C1 122.3(3) . . ? C3 C2 C1 118.8(3) . . ? C2 C3 C1 124.2(3) . 2_675 ? C2 C3 H3A 117.9 . . ? C1 C3 H3A 117.9 2_675 . ? N1 C17 H17A 109.5 . . ? N1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C20 N3 119.2(5) . . ? N2 C20 H20A 120.4 . . ? N3 C20 H20A 120.4 . . ? C26 C21 C22 117.3(4) . . ? C26 C21 N2 121.9(4) . . ? C22 C21 N2 120.8(4) . . ? C21 C22 C23 121.4(4) . . ? C21 C22 H22A 119.3 . . ? C23 C22 H22A 119.3 . . ? C24 C23 C22 119.9(5) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C25 C24 C23 119.6(4) . . ? C25 C24 O2 123.8(4) . . ? C23 C24 O2 116.5(4) . . ? C24 C25 C26 119.5(5) . . ? C24 C25 H25A 120.3 . . ? C26 C25 H25A 120.3 . . ? C21 C26 C25 122.1(5) . . ? C21 C26 H26A 118.9 . . ? C25 C26 H26A 118.9 . . ? C24 O2 C27 118.0(4) . . ? O2 C27 H27A 109.5 . . ? O2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C32 C31 C36 118.9(4) . . ? C32 C31 N3 123.9(4) . . ? C36 C31 N3 117.1(5) . . ? C31 C32 C33 121.4(5) . . ? C31 C32 H32A 119.3 . . ? C33 C32 H32A 119.3 . . ? C34 C33 C32 120.3(6) . . ? C34 C33 H33A 119.8 . . ? C32 C33 H33A 119.8 . . ? C33 C34 O3 122.9(6) . . ? C33 C34 C35 119.5(5) . . ? O3 C34 C35 117.6(5) . . ? C36 C35 C34 120.3(5) . . ? C36 C35 H35A 119.9 . . ? C34 C35 H35A 119.9 . . ? C35 C36 C31 119.6(6) . . ? C35 C36 H36A 120.2 . . ? C31 C36 H36A 120.2 . . ? O3 C37 H37A 109.5 . . ? O3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N4 C40 N5 121.7(5) . . ? N4 C40 H40A 119.1 . . ? N5 C40 H40A 119.1 . . ? C42 C41 C46 118.5(4) . . ? C42 C41 N4 119.7(4) . . ? C46 C41 N4 121.8(4) . . ? C43 C42 C41 120.7(5) . . ? C43 C42 H42A 119.6 . . ? C41 C42 H42A 119.6 . . ? C42 C43 C44 119.6(4) . . ? C42 C43 H43A 120.2 . . ? C44 C43 H43A 120.2 . . ? C45 C44 O4 124.5(5) . . ? C45 C44 C43 120.7(5) . . ? O4 C44 C43 114.9(4) . . ? C46 C45 C44 118.9(5) . . ? C46 C45 H45A 120.5 . . ? C44 C45 H45A 120.5 . . ? C45 C46 C41 121.5(4) . . ? C45 C46 H46A 119.2 . . ? C41 C46 H46A 119.2 . . ? O4 C47 H47A 109.5 . . ? O4 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O4 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N7 C60 N6 118.8(3) . . ? N7 C60 H60A 120.6 . . ? N6 C60 H60A 120.6 . . ? C66 C61 C62 117.4(4) . . ? C66 C61 N6 123.9(3) . . ? C62 C61 N6 118.7(3) . . ? C63 C62 C61 121.7(4) . . ? C63 C62 H62A 119.1 . . ? C61 C62 H62A 119.1 . . ? C62 C63 C64 120.8(4) . . ? C62 C63 H63A 119.6 . . ? C64 C63 H63A 119.6 . . ? O6 C64 C65 124.2(4) . . ? O6 C64 C63 117.7(4) . . ? C65 C64 C63 118.1(4) . . ? C64 C65 C66 120.7(4) . . ? C64 C65 H65A 119.7 . . ? C66 C65 H65A 119.7 . . ? C61 C66 C65 121.3(4) . . ? C61 C66 H66A 119.4 . . ? C65 C66 H66A 119.4 . . ? O6 C67 H67A 109.5 . . ? O6 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? O6 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C76 C71 C72 118.6(4) . . ? C76 C71 N7 120.5(4) . . ? C72 C71 N7 120.4(4) . . ? C73 C72 C71 120.4(4) . . ? C73 C72 H72A 119.8 . . ? C71 C72 H72A 119.8 . . ? C74 C73 C72 120.4(4) . . ? C74 C73 H73A 119.8 . . ? C72 C73 H73A 119.8 . . ? O7 C74 C73 115.5(4) . . ? O7 C74 C75 124.9(4) . . ? C73 C74 C75 119.6(4) . . ? C76 C75 C74 119.7(4) . . ? C76 C75 H75A 120.1 . . ? C74 C75 H75A 120.1 . . ? C71 C76 C75 121.0(4) . . ? C71 C76 H76A 119.5 . . ? C75 C76 H76A 119.5 . . ? O7 C77 H77A 109.5 . . ? O7 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? O7 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C56 C51 C52 113.5(7) . . ? C56 C51 N5 132.6(6) . . ? C52 C51 N5 113.8(7) . . ? C51 C52 C53 122.8(8) . . ? C51 C52 H52A 118.6 . . ? C53 C52 H52A 118.6 . . ? C54 C53 C52 118.0(7) . . ? C54 C53 H53A 121.0 . . ? C52 C53 H53A 121.0 . . ? C55 C54 O5 116.1(7) . . ? C55 C54 C53 119.9(6) . . ? O5 C54 C53 123.9(6) . . ? C54 C55 C56 118.2(5) . . ? C54 C55 H55A 120.9 . . ? C56 C55 H55A 120.9 . . ? C51 C56 C55 126.3(4) . . ? C51 C56 H56A 116.8 . . ? C55 C56 H56A 116.8 . . ? C54 O5 C57 119.6(7) . . ? C56A C51A C52A 117.8(9) . . ? C56A C51A N5 118.7(8) . . ? C52A C51A N5 123.5(9) . . ? C51A C52A C53A 120.0(9) . . ? C51A C52A H52B 120.0 . . ? C53A C52A H52B 120.0 . . ? C54A C53A C52A 123.1(9) . . ? C54A C53A H53B 118.4 . . ? C52A C53A H53B 118.4 . . ? C53A C54A O5A 119.7(8) . . ? C53A C54A C55A 117.6(8) . . ? O5A C54A C55A 122.7(9) . . ? C54A C55A C56A 119.4(9) . . ? C54A C55A H55B 120.3 . . ? C56A C55A H55B 120.3 . . ? C51A C56A C55A 121.9(9) . . ? C51A C56A H56B 119.1 . . ? C55A C56A H56B 119.1 . . ? C54A O5A C57A 116.0(7) . . ? O5A C57A H57D 109.5 . . ? O5A C57A H57E 109.5 . . ? H57D C57A H57E 109.5 . . ? O5A C57A H57F 109.5 . . ? H57D C57A H57F 109.5 . . ? H57E C57A H57F 109.5 . . ? Cl2 C1S Cl1 106.7(10) . . ? Cl2 C1S H1SA 110.4 . . ? Cl1 C1S H1SA 110.4 . . ? Cl2 C1S H1SB 110.4 . . ? Cl1 C1S H1SB 110.4 . . ? H1SA C1S H1SB 108.6 . . ? Cl4 C2S Cl3 108.9(10) . . ? Cl4 C2S H2SA 109.9 . . ? Cl3 C2S H2SA 109.9 . . ? Cl4 C2S H2SB 109.9 . . ? Cl3 C2S H2SB 109.9 . . ? H2SA C2S H2SB 108.3 . . ? Cl4A C2SA Cl3A 104.4(8) . . ? Cl4A C2SA H2SC 110.9 . . ? Cl3A C2SA H2SC 110.9 . . ? Cl4A C2SA H2SD 110.9 . . ? Cl3A C2SA H2SD 110.9 . . ? H2SC C2SA H2SD 108.9 . . ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 1.218 _refine_diff_density_min -1.137 _refine_diff_density_rms 0.106 #===================End of compound 2=====================================