# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2151 data_mnmacmo _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [MnL]2[Mo(CN)8]6H2O _chemical_formula_moiety ? _chemical_formula_sum 'C38 H54 Mn2 Mo N18 O6' _chemical_formula_weight 1064.81 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 13.2063(4) _cell_length_b 17.5907(6) _cell_length_c 20.7908(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.6972(18) _cell_angle_gamma 90.00 _cell_volume 4827.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25090 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 26.022 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192 _exptl_absorpt_coefficient_mu 0.833 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16005 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 26.03 _reflns_number_total 9484 _reflns_number_gt 7030 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+4.3468P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9484 _refine_ls_number_parameters 586 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.1492 _refine_ls_wR_factor_gt 0.1293 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.79427(3) 0.129297(18) 0.251866(15) 0.02995(11) Uani 1 d . . . Mn1 Mn 1.00030(5) 0.37963(3) 0.18835(3) 0.03433(16) Uani 1 d . . . Mn2 Mn 0.63365(6) 0.31456(4) 0.43069(3) 0.0548(2) Uani 1 d . . . N1 N 0.8766(3) 0.2916(2) 0.19435(17) 0.0422(8) Uani 1 d . . . N2 N 0.9703(3) 0.0872(2) 0.14715(18) 0.0499(10) Uani 1 d . . . N3 N 0.7018(4) -0.0034(3) 0.1542(2) 0.0756(14) Uani 1 d . . . N4 N 0.8718(3) -0.0343(2) 0.31411(17) 0.0442(9) Uani 1 d . . . N5 N 0.6044(4) 0.0615(3) 0.3345(2) 0.0706(13) Uani 1 d . . . N6 N 0.7383(3) 0.2562(2) 0.36348(19) 0.0510(10) Uani 1 d . . . N7 N 0.5983(4) 0.2130(3) 0.1779(3) 0.0728(14) Uani 1 d . . . N8 N 1.0128(3) 0.1601(2) 0.32982(18) 0.0490(9) Uani 1 d . . . N9 N 1.0786(3) 0.3063(2) 0.1134(2) 0.0529(10) Uani 1 d . . . N10 N 0.9458(3) 0.4126(2) 0.08804(16) 0.0484(10) Uani 1 d . . . N11 N 0.8765(3) 0.4708(2) 0.19199(19) 0.0483(9) Uani 1 d . . . N12 N 0.9911(3) 0.4178(2) 0.29400(16) 0.0461(9) Uani 1 d . . . N13 N 1.0990(3) 0.2917(2) 0.24465(19) 0.0500(9) Uani 1 d . . . N14 N 0.7540(4) 0.3957(4) 0.4735(2) 0.0774(16) Uani 1 d . . . N15 N 0.6289(3) 0.4285(2) 0.38098(17) 0.0438(9) Uani 1 d . . . N16 N 0.5065(3) 0.3170(3) 0.3539(2) 0.0663(12) Uani 1 d . . . N17 N 0.5582(5) 0.1965(3) 0.4300(3) 0.103(2) Uani 1 d . . . N18 N 0.6973(7) 0.2577(4) 0.5226(3) 0.120(3) Uani 1 d . . . C1 C 0.8467(3) 0.2352(2) 0.21233(18) 0.0326(8) Uani 1 d . . . C2 C 0.9082(3) 0.1012(2) 0.18265(19) 0.0377(9) Uani 1 d . . . C3 C 0.7311(4) 0.0447(3) 0.1873(2) 0.0511(12) Uani 1 d . . . C4 C 0.8447(3) 0.0232(2) 0.29361(19) 0.0380(9) Uani 1 d . . . C5 C 0.6700(4) 0.0845(2) 0.3050(2) 0.0463(11) Uani 1 d . . . C6 C 0.7596(3) 0.2115(2) 0.3255(2) 0.0384(9) Uani 1 d . . . C7 C 0.6658(4) 0.1837(3) 0.2039(2) 0.0494(11) Uani 1 d . . . C8 C 0.9358(4) 0.1499(2) 0.30424(19) 0.0370(9) Uani 1 d . . . C9 C 1.0992(7) 0.2655(5) 0.0008(4) 0.133(4) Uani 1 d . . . H9A H 1.1454 0.2290 0.0197 0.200 Uiso 1 calc R . . H9B H 1.1344 0.2967 -0.0291 0.200 Uiso 1 calc R . . H9C H 1.0447 0.2393 -0.0213 0.200 Uiso 1 calc R . . C10 C 1.0566(5) 0.3155(4) 0.0537(3) 0.0721(19) Uani 1 d . . . C11 C 0.9832(5) 0.3768(3) 0.0380(2) 0.0627(15) Uani 1 d . . . C12 C 0.9494(7) 0.3973(5) -0.0254(3) 0.100(3) Uani 1 d . . . H12 H 0.9746 0.3734 -0.0614 0.120 Uiso 1 calc R . . C13 C 0.8768(7) 0.4552(6) -0.0311(4) 0.112(3) Uani 1 d . . . H13 H 0.8532 0.4701 -0.0718 0.134 Uiso 1 calc R . . C14 C 0.8414(6) 0.4886(4) 0.0199(3) 0.088(2) Uani 1 d . . . H14 H 0.7929 0.5267 0.0154 0.105 Uiso 1 calc R . . C16 C 0.8410(4) 0.5011(3) 0.1416(3) 0.0586(13) Uani 1 d . . . C15 C 0.8764(4) 0.4671(3) 0.0803(3) 0.0595(14) Uani 1 d . . . C17 C 0.7671(5) 0.5657(4) 0.1391(4) 0.098(2) Uani 1 d . . . H17A H 0.7518 0.5808 0.1821 0.146 Uiso 1 calc R . . H17B H 0.7060 0.5499 0.1168 0.146 Uiso 1 calc R . . H17C H 0.7962 0.6078 0.1168 0.146 Uiso 1 calc R . . C18 C 0.8511(4) 0.4968(3) 0.2572(3) 0.0661(15) Uani 1 d . . . H18A H 0.7784 0.5038 0.2597 0.079 Uiso 1 calc R . . H18B H 0.8837 0.5452 0.2663 0.079 Uiso 1 calc R . . C19 C 0.8864(4) 0.4386(3) 0.3058(2) 0.0636(15) Uani 1 d . . . H19A H 0.8816 0.4592 0.3489 0.076 Uiso 1 calc R . . H19B H 0.8437 0.3939 0.3026 0.076 Uiso 1 calc R . . C20 C 1.0334(5) 0.3582(3) 0.3367(2) 0.0653(16) Uani 1 d . . . H20A H 0.9833 0.3187 0.3424 0.078 Uiso 1 calc R . . H20B H 1.0505 0.3798 0.3785 0.078 Uiso 1 calc R . . C21 C 1.1271(5) 0.3246(3) 0.3078(3) 0.0666(15) Uani 1 d . . . H21A H 1.1779 0.3638 0.3028 0.080 Uiso 1 calc R . . H21B H 1.1552 0.2855 0.3359 0.080 Uiso 1 calc R . . C22 C 1.1845(4) 0.2705(3) 0.2049(3) 0.0681(16) Uani 1 d . . . H22A H 1.2216 0.2288 0.2250 0.082 Uiso 1 calc R . . H22B H 1.2302 0.3133 0.2013 0.082 Uiso 1 calc R . . C23 C 1.1453(4) 0.2470(3) 0.1389(3) 0.0703(17) Uani 1 d . . . H23A H 1.2015 0.2396 0.1106 0.084 Uiso 1 calc R . . H23B H 1.1085 0.1995 0.1417 0.084 Uiso 1 calc R . . C24 C 0.8270(6) 0.5252(5) 0.4847(4) 0.130(4) Uani 1 d . . . H24A H 0.8684 0.5040 0.5189 0.195 Uiso 1 calc R . . H24B H 0.7872 0.5661 0.5011 0.195 Uiso 1 calc R . . H24C H 0.8696 0.5441 0.4516 0.195 Uiso 1 calc R . . C25 C 0.7570(4) 0.4639(4) 0.4567(3) 0.0750(19) Uani 1 d . . . C26 C 0.6854(4) 0.4855(3) 0.4029(2) 0.0536(12) Uani 1 d . . . C27 C 0.6753(6) 0.5581(3) 0.3776(4) 0.083(2) Uani 1 d . . . H27 H 0.7151 0.5978 0.3936 0.099 Uiso 1 calc R . . C28 C 0.6055(6) 0.5704(4) 0.3283(4) 0.089(2) Uani 1 d . . . H28 H 0.5972 0.6188 0.3109 0.107 Uiso 1 calc R . . C29 C 0.5490(5) 0.5119(4) 0.3052(3) 0.0733(18) Uani 1 d . . . H29 H 0.5026 0.5194 0.2712 0.088 Uiso 1 calc R . . C30 C 0.5612(4) 0.4400(3) 0.3330(2) 0.0502(12) Uani 1 d . . . C31 C 0.4991(4) 0.3719(4) 0.3151(3) 0.0629(15) Uani 1 d . . . C32 C 0.4352(5) 0.3735(5) 0.2543(3) 0.104(3) Uani 1 d . . . H32A H 0.3997 0.3261 0.2493 0.156 Uiso 1 calc R . . H32B H 0.4778 0.3812 0.2182 0.156 Uiso 1 calc R . . H32C H 0.3871 0.4143 0.2563 0.156 Uiso 1 calc R . . C33 C 0.4503(6) 0.2456(4) 0.3440(5) 0.113(3) Uani 1 d . . . H33A H 0.4810 0.2157 0.3106 0.136 Uiso 1 calc R . . H33B H 0.3807 0.2563 0.3309 0.136 Uiso 1 calc R . . C34 C 0.4536(7) 0.2024(4) 0.4071(6) 0.139(4) Uani 1 d . . . H34A H 0.4139 0.2288 0.4386 0.167 Uiso 1 calc R . . H34B H 0.4252 0.1520 0.4008 0.167 Uiso 1 calc R . . C35 C 0.5732(11) 0.1605(5) 0.4941(6) 0.170(6) Uani 1 d . . . H35A H 0.5265 0.1819 0.5244 0.204 Uiso 1 calc R . . H35B H 0.5611 0.1062 0.4911 0.204 Uiso 1 calc R . . C36 C 0.6788(12) 0.1753(6) 0.5159(5) 0.182(7) Uani 1 d . . . H36A H 0.7247 0.1541 0.4851 0.218 Uiso 1 calc R . . H36B H 0.6919 0.1505 0.5570 0.218 Uiso 1 calc R . . C37 C 0.8037(9) 0.2788(7) 0.5269(3) 0.150(5) Uani 1 d . . . H37A H 0.8384 0.2580 0.4904 0.180 Uiso 1 calc R . . H37B H 0.8346 0.2575 0.5658 0.180 Uiso 1 calc R . . C38 C 0.8149(7) 0.3639(6) 0.5277(3) 0.133(4) Uani 1 d . . . H38A H 0.7917 0.3842 0.5681 0.160 Uiso 1 calc R . . H38B H 0.8855 0.3777 0.5236 0.160 Uiso 1 calc R . . O1W O 0.5134(4) 0.3617(3) 0.5025(2) 0.0890(15) Uani 1 d . . . O2W O 0.4159(3) 0.2360(2) 0.10039(19) 0.0762(11) Uani 1 d . . . O3W O 0.5879(4) -0.0169(3) 0.0438(2) 0.118(2) Uani 1 d . . . O4W O 0.6622(4) 0.3767(3) 0.1827(3) 0.1174(19) Uani 1 d . . . O5W O 0.6765(5) -0.1105(3) 0.4110(3) 0.125(2) Uani 1 d . . . O6W O 0.4703(6) -0.0310(4) 0.3989(4) 0.165(3) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.0347(2) 0.02509(18) 0.03015(18) 0.00028(13) 0.00204(13) -0.00194(13) Mn1 0.0412(4) 0.0299(3) 0.0321(3) 0.0001(2) 0.0044(3) -0.0028(3) Mn2 0.0696(5) 0.0521(4) 0.0434(4) 0.0014(3) 0.0141(4) 0.0199(4) N1 0.045(2) 0.036(2) 0.046(2) 0.0047(16) 0.0033(16) -0.0042(16) N2 0.053(2) 0.055(2) 0.042(2) 0.0043(18) 0.0103(19) 0.0108(19) N3 0.080(3) 0.073(3) 0.074(3) -0.029(3) -0.001(3) -0.022(3) N4 0.058(2) 0.0314(19) 0.0432(19) 0.0019(16) 0.0040(17) 0.0067(17) N5 0.065(3) 0.054(3) 0.094(3) -0.005(2) 0.036(3) -0.019(2) N6 0.055(2) 0.049(2) 0.050(2) -0.0107(19) 0.0143(18) -0.0010(19) N7 0.059(3) 0.061(3) 0.097(4) 0.017(3) -0.026(3) -0.001(2) N8 0.050(3) 0.050(2) 0.046(2) 0.0101(18) -0.0099(19) -0.0080(19) N9 0.054(2) 0.041(2) 0.065(3) -0.0174(19) 0.024(2) -0.0103(18) N10 0.061(3) 0.049(2) 0.0358(19) 0.0028(17) -0.0001(17) -0.020(2) N11 0.044(2) 0.038(2) 0.062(2) -0.0039(18) 0.0000(19) 0.0013(17) N12 0.056(2) 0.049(2) 0.0338(18) -0.0032(16) 0.0087(16) -0.0069(18) N13 0.045(2) 0.043(2) 0.062(2) 0.0131(18) -0.0075(19) -0.0046(17) N14 0.069(3) 0.112(4) 0.051(3) -0.038(3) -0.013(2) 0.043(3) N15 0.040(2) 0.049(2) 0.0430(19) -0.0088(17) 0.0040(16) 0.0039(17) N16 0.050(3) 0.066(3) 0.083(3) -0.015(3) 0.007(2) -0.007(2) N17 0.123(5) 0.055(3) 0.134(5) 0.017(3) 0.084(4) 0.007(3) N18 0.161(7) 0.143(6) 0.058(3) 0.031(3) 0.032(4) 0.106(6) C1 0.034(2) 0.032(2) 0.0324(19) -0.0007(17) 0.0008(16) 0.0009(17) C2 0.047(3) 0.033(2) 0.033(2) 0.0043(17) -0.0039(19) 0.0019(18) C3 0.054(3) 0.052(3) 0.048(2) -0.007(2) 0.002(2) -0.009(2) C4 0.046(3) 0.033(2) 0.036(2) -0.0016(18) 0.0100(18) 0.0012(18) C5 0.050(3) 0.031(2) 0.058(3) -0.002(2) 0.013(2) -0.006(2) C6 0.037(2) 0.039(2) 0.040(2) 0.0046(19) 0.0063(18) -0.0027(18) C7 0.046(3) 0.041(3) 0.060(3) 0.005(2) -0.005(2) -0.006(2) C8 0.049(3) 0.028(2) 0.034(2) 0.0075(17) 0.0022(19) -0.0004(18) C9 0.161(9) 0.147(8) 0.095(5) -0.073(6) 0.049(6) -0.008(6) C10 0.081(4) 0.083(4) 0.054(3) -0.039(3) 0.036(3) -0.040(3) C11 0.073(4) 0.078(4) 0.037(2) -0.006(2) 0.011(2) -0.040(3) C12 0.120(6) 0.145(7) 0.034(3) -0.015(4) 0.010(3) -0.084(6) C13 0.124(7) 0.142(8) 0.066(5) 0.049(5) -0.038(5) -0.066(6) C14 0.097(5) 0.086(5) 0.077(4) 0.040(4) -0.038(4) -0.032(4) C16 0.050(3) 0.041(3) 0.084(4) 0.012(3) -0.013(3) -0.006(2) C15 0.060(3) 0.051(3) 0.066(3) 0.025(3) -0.024(3) -0.022(3) C17 0.068(4) 0.067(4) 0.157(7) 0.016(4) -0.019(4) 0.016(3) C18 0.058(3) 0.060(3) 0.082(4) -0.029(3) 0.016(3) 0.006(3) C19 0.069(4) 0.069(3) 0.054(3) -0.019(3) 0.025(3) -0.012(3) C20 0.099(5) 0.063(3) 0.033(2) 0.006(2) -0.005(3) -0.027(3) C21 0.072(4) 0.059(3) 0.068(3) 0.021(3) -0.019(3) -0.012(3) C22 0.043(3) 0.049(3) 0.113(5) 0.008(3) 0.011(3) 0.006(2) C23 0.060(3) 0.043(3) 0.109(5) -0.017(3) 0.029(3) -0.005(2) C24 0.091(6) 0.176(9) 0.122(6) -0.089(6) -0.010(5) -0.028(6) C25 0.052(3) 0.105(5) 0.067(4) -0.053(4) 0.005(3) 0.009(3) C26 0.048(3) 0.055(3) 0.058(3) -0.023(2) 0.015(2) 0.003(2) C27 0.090(5) 0.044(3) 0.117(5) -0.024(3) 0.051(4) -0.013(3) C28 0.111(6) 0.048(4) 0.112(6) 0.015(4) 0.051(5) 0.022(4) C29 0.079(4) 0.082(4) 0.060(3) 0.019(3) 0.019(3) 0.036(4) C30 0.045(3) 0.061(3) 0.045(2) -0.001(2) 0.006(2) 0.016(2) C31 0.036(3) 0.088(4) 0.065(3) -0.019(3) -0.004(2) 0.015(3) C32 0.074(5) 0.150(7) 0.087(5) -0.032(5) -0.039(4) 0.019(5) C33 0.065(5) 0.092(5) 0.184(9) -0.039(6) 0.014(5) -0.033(4) C34 0.128(8) 0.061(4) 0.235(12) -0.025(6) 0.108(8) -0.034(5) C35 0.245(14) 0.078(6) 0.195(11) 0.058(7) 0.165(11) 0.062(8) C36 0.276(16) 0.148(10) 0.128(8) 0.094(7) 0.123(10) 0.143(12) C37 0.198(11) 0.204(11) 0.047(4) -0.002(5) -0.014(5) 0.148(10) C38 0.113(7) 0.218(11) 0.065(4) -0.058(6) -0.046(4) 0.087(7) O1W 0.101(4) 0.094(3) 0.074(3) 0.012(2) 0.036(2) 0.049(3) O2W 0.074(3) 0.081(3) 0.073(2) 0.013(2) -0.002(2) -0.006(2) O3W 0.134(5) 0.149(5) 0.070(3) -0.004(3) 0.008(3) -0.076(4) O4W 0.101(4) 0.080(3) 0.172(6) 0.002(3) 0.009(4) 0.008(3) O5W 0.142(5) 0.112(4) 0.119(4) -0.018(4) -0.014(4) -0.004(4) O6W 0.192(7) 0.137(6) 0.169(6) 0.027(5) 0.070(5) -0.047(5) _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 C5 2.154(4) . ? Mo1 C4 2.156(4) . ? Mo1 C3 2.156(5) . ? Mo1 C1 2.158(4) . ? Mo1 C6 2.165(4) . ? Mo1 C8 2.165(5) . ? Mo1 C7 2.165(5) . ? Mo1 C2 2.170(4) . ? Mn1 N1 2.257(4) . ? Mn1 N10 2.262(4) . ? Mn1 N4 2.270(4) 4_766 ? Mn1 N9 2.292(4) . ? Mn1 N11 2.293(4) . ? Mn1 N12 2.303(3) . ? Mn1 N13 2.317(4) . ? Mn2 N6 2.243(4) . ? Mn2 N15 2.255(4) . ? Mn2 N16 2.283(5) . ? Mn2 N18 2.295(6) . ? Mn2 N14 2.295(6) . ? Mn2 N17 2.303(6) . ? Mn2 O1W 2.362(4) . ? N1 C1 1.136(5) . ? N2 C2 1.146(5) . ? N3 C3 1.150(6) . ? N4 C4 1.150(5) . ? N4 Mn1 2.270(4) 4_756 ? N5 C5 1.150(6) . ? N6 C6 1.155(5) . ? N7 C7 1.151(6) . ? N8 C8 1.148(5) . ? N9 C10 1.276(7) . ? N9 C23 1.455(7) . ? N10 C11 1.324(6) . ? N10 C15 1.332(7) . ? N11 C16 1.255(6) . ? N11 C18 1.480(6) . ? N12 C19 1.458(6) . ? N12 C20 1.472(7) . ? N13 C22 1.466(7) . ? N13 C21 1.472(7) . ? N14 C25 1.251(8) . ? N14 C38 1.475(8) . ? N15 C26 1.323(6) . ? N15 C30 1.334(6) . ? N16 C31 1.260(7) . ? N16 C33 1.470(8) . ? N17 C34 1.452(12) . ? N17 C35 1.483(12) . ? N18 C37 1.454(14) . ? N18 C36 1.476(15) . ? C9 C10 1.528(8) . ? C10 C11 1.481(9) . ? C11 C12 1.426(9) . ? C12 C13 1.401(12) . ? C13 C14 1.311(12) . ? C14 C15 1.378(7) . ? C16 C15 1.494(8) . ? C16 C17 1.498(8) . ? C18 C19 1.503(8) . ? C20 C21 1.512(8) . ? C22 C23 1.511(8) . ? C24 C25 1.525(9) . ? C25 C26 1.493(8) . ? C26 C27 1.387(8) . ? C27 C28 1.375(10) . ? C28 C29 1.351(10) . ? C29 C30 1.398(7) . ? C30 C31 1.494(8) . ? C31 C32 1.499(8) . ? C33 C34 1.516(12) . ? C35 C36 1.476(18) . ? C37 C38 1.505(14) . ? 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 C5 Mo1 C4 72.99(16) . . ? C5 Mo1 C3 77.30(18) . . ? C4 Mo1 C3 76.22(18) . . ? C5 Mo1 C1 140.25(16) . . ? C4 Mo1 C1 143.33(16) . . ? C3 Mo1 C1 118.76(16) . . ? C5 Mo1 C6 72.62(16) . . ? C4 Mo1 C6 111.25(15) . . ? C3 Mo1 C6 144.66(17) . . ? C1 Mo1 C6 76.72(14) . . ? C5 Mo1 C8 117.54(17) . . ? C4 Mo1 C8 71.97(15) . . ? C3 Mo1 C8 137.78(18) . . ? C1 Mo1 C8 76.46(14) . . ? C6 Mo1 C8 74.34(16) . . ? C5 Mo1 C7 78.44(18) . . ? C4 Mo1 C7 142.81(17) . . ? C3 Mo1 C7 74.65(19) . . ? C1 Mo1 C7 72.47(16) . . ? C6 Mo1 C7 81.46(17) . . ? C8 Mo1 C7 144.15(16) . . ? C5 Mo1 C2 144.14(16) . . ? C4 Mo1 C2 81.84(15) . . ? C3 Mo1 C2 72.10(17) . . ? C1 Mo1 C2 72.98(15) . . ? C6 Mo1 C2 141.88(16) . . ? C8 Mo1 C2 76.49(15) . . ? C7 Mo1 C2 110.15(17) . . ? N1 Mn1 N10 90.90(13) . . ? N1 Mn1 N4 177.57(13) . 4_766 ? N10 Mn1 N4 91.43(13) . 4_766 ? N1 Mn1 N9 89.64(13) . . ? N10 Mn1 N9 69.84(16) . . ? N4 Mn1 N9 90.49(13) 4_766 . ? N1 Mn1 N11 87.69(14) . . ? N10 Mn1 N11 69.10(15) . . ? N4 Mn1 N11 93.80(14) 4_766 . ? N9 Mn1 N11 138.79(16) . . ? N1 Mn1 N12 95.08(13) . . ? N10 Mn1 N12 141.27(15) . . ? N4 Mn1 N12 83.54(13) 4_766 . ? N9 Mn1 N12 148.18(16) . . ? N11 Mn1 N12 72.95(14) . . ? N1 Mn1 N13 84.94(13) . . ? N10 Mn1 N13 142.75(15) . . ? N4 Mn1 N13 92.77(14) 4_766 . ? N9 Mn1 N13 73.13(16) . . ? N11 Mn1 N13 147.24(15) . . ? N12 Mn1 N13 75.97(15) . . ? N6 Mn2 N15 97.52(14) . . ? N6 Mn2 N16 91.55(16) . . ? N15 Mn2 N16 69.69(16) . . ? N6 Mn2 N18 95.84(18) . . ? N15 Mn2 N18 140.7(3) . . ? N16 Mn2 N18 146.5(3) . . ? N6 Mn2 N14 95.41(15) . . ? N15 Mn2 N14 68.61(18) . . ? N16 Mn2 N14 138.3(2) . . ? N18 Mn2 N14 73.5(3) . . ? N6 Mn2 N17 81.83(17) . . ? N15 Mn2 N17 142.4(2) . . ? N16 Mn2 N17 72.8(2) . . ? N18 Mn2 N17 76.1(3) . . ? N14 Mn2 N17 149.0(3) . . ? N6 Mn2 O1W 173.03(16) . . ? N15 Mn2 O1W 88.14(14) . . ? N16 Mn2 O1W 86.60(17) . . ? N18 Mn2 O1W 82.15(18) . . ? N14 Mn2 O1W 90.43(18) . . ? N17 Mn2 O1W 91.21(18) . . ? C1 N1 Mn1 151.3(3) . . ? C4 N4 Mn1 143.3(3) . 4_756 ? C6 N6 Mn2 154.8(4) . . ? C10 N9 C23 124.2(5) . . ? C10 N9 Mn1 119.7(4) . . ? C23 N9 Mn1 115.9(3) . . ? C11 N10 C15 121.3(5) . . ? C11 N10 Mn1 119.1(4) . . ? C15 N10 Mn1 119.7(3) . . ? C16 N11 C18 123.0(5) . . ? C16 N11 Mn1 121.3(4) . . ? C18 N11 Mn1 115.4(3) . . ? C19 N12 C20 115.0(4) . . ? C19 N12 Mn1 108.1(3) . . ? C20 N12 Mn1 109.7(3) . . ? C22 N13 C21 115.1(4) . . ? C22 N13 Mn1 108.4(3) . . ? C21 N13 Mn1 108.2(3) . . ? C25 N14 C38 123.7(7) . . ? C25 N14 Mn2 121.0(4) . . ? C38 N14 Mn2 114.6(6) . . ? C26 N15 C30 120.0(4) . . ? C26 N15 Mn2 120.5(3) . . ? C30 N15 Mn2 119.2(3) . . ? C31 N16 C33 122.3(6) . . ? C31 N16 Mn2 120.3(4) . . ? C33 N16 Mn2 116.1(5) . . ? C34 N17 C35 115.2(8) . . ? C34 N17 Mn2 110.2(4) . . ? C35 N17 Mn2 109.5(7) . . ? C37 N18 C36 114.5(8) . . ? C37 N18 Mn2 105.6(5) . . ? C36 N18 Mn2 107.1(6) . . ? N1 C1 Mo1 176.6(3) . . ? N2 C2 Mo1 178.2(4) . . ? N3 C3 Mo1 175.9(5) . . ? N4 C4 Mo1 178.0(3) . . ? N5 C5 Mo1 178.5(4) . . ? N6 C6 Mo1 177.6(4) . . ? N7 C7 Mo1 179.2(5) . . ? N8 C8 Mo1 177.3(4) . . ? N9 C10 C11 115.7(4) . . ? N9 C10 C9 123.3(7) . . ? C11 C10 C9 120.9(6) . . ? N10 C11 C12 119.5(7) . . ? N10 C11 C10 115.6(5) . . ? C12 C11 C10 125.0(6) . . ? C13 C12 C11 117.2(7) . . ? C14 C13 C12 121.1(7) . . ? C13 C14 C15 119.8(8) . . ? N11 C16 C15 115.0(5) . . ? N11 C16 C17 125.3(6) . . ? C15 C16 C17 119.6(5) . . ? N10 C15 C14 121.2(6) . . ? N10 C15 C16 114.6(4) . . ? C14 C15 C16 124.1(6) . . ? N11 C18 C19 109.3(4) . . ? N12 C19 C18 109.6(4) . . ? N12 C20 C21 109.9(4) . . ? N13 C21 C20 108.7(4) . . ? N13 C22 C23 109.4(4) . . ? N9 C23 C22 108.8(4) . . ? N14 C25 C26 115.4(5) . . ? N14 C25 C24 126.6(7) . . ? C26 C25 C24 118.0(7) . . ? N15 C26 C27 121.4(6) . . ? N15 C26 C25 113.8(5) . . ? C27 C26 C25 124.8(6) . . ? C28 C27 C26 118.9(6) . . ? C29 C28 C27 119.7(6) . . ? C28 C29 C30 119.1(6) . . ? N15 C30 C29 120.9(5) . . ? N15 C30 C31 114.5(4) . . ? C29 C30 C31 124.5(5) . . ? N16 C31 C30 115.0(5) . . ? N16 C31 C32 125.9(6) . . ? C30 C31 C32 119.1(6) . . ? N16 C33 C34 107.8(7) . . ? N17 C34 C33 108.8(6) . . ? C36 C35 N17 107.5(7) . . ? C35 C36 N18 110.8(8) . . ? N18 C37 C38 110.5(7) . . ? N14 C38 C37 108.5(7) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.03 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.088 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.106