Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2001 data_[Mn(salen)]4n[Re6Te8(CN)6]n _database_code_CSD 152818 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Kim, Sung-Jin' 'Kim, Youngmee' 'Nam, Wonwoo' 'Park, Seon-Mi' _publ_contact_author_name 'Prof Sung-Jin Kim' _publ_contact_author_address ; Prof Sung-Jin Kim Department of Chemistry Ewha Womans University Seoul 120-750 KOREA ; _publ_contact_author_email 'SJKIM@MM.EWHA.AC.KR' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H56 Mn4 N14 O8 Re6 Te8' _chemical_formula_weight 3579.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.8104(7) _cell_length_b 13.5732(7) _cell_length_c 18.9822(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.738(3) _cell_angle_gamma 90.00 _cell_volume 3988.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 34426 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 26.03 _exptl_crystal_description 'needle' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.980 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3208 _exptl_absorpt_coefficient_mu 12.603 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0812 _exptl_absorpt_correction_T_max 0.5185 _exptl_absorpt_process_details 'Denzo-SMN, Otwinowski & Minor 1997' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _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 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans & \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 34426 _diffrn_reflns_av_R_equivalents 0.115 _diffrn_reflns_av_sigmaI/netI 0.0683 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 26.03 _reflns_number_total 7847 _reflns_number_gt 5477 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_cell_refinement 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'Bruker SHELXTL V5.1' _computing_structure_refinement 'Bruker SHELXTL V5.1' _computing_molecular_graphics 'Bruker SHELXTL V5.1' _computing_publication_material 'Bruker SHELXTL V5.1' _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^)+(0.0702P)^2^+9.0973P] 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 SHELXL _refine_ls_extinction_coef 0.00016(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7847 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0895 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.1380 _refine_ls_wR_factor_gt 0.1241 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Re1 Re 0.98629(3) 0.94166(4) 0.40691(2) 0.01526(14) Uani 1 1 d . . . Re2 Re 0.88990(3) 1.06056(4) 0.47313(2) 0.01550(14) Uani 1 1 d . . . Re3 Re 1.05252(3) 1.11223(4) 0.46643(2) 0.01573(14) Uani 1 1 d . . . Te1 Te 0.92767(5) 1.11360(7) 0.34673(4) 0.0191(2) Uani 1 1 d . . . Te2 Te 1.14902(5) 0.99273(6) 0.40044(4) 0.0187(2) Uani 1 1 d . . . Te3 Te 0.82312(5) 0.89023(7) 0.41257(4) 0.0196(2) Uani 1 1 d . . . Te4 Te 1.04301(5) 0.76798(6) 0.46849(4) 0.0198(2) Uani 1 1 d . . . Mn1 Mn 0.61118(12) 1.26402(15) 0.34896(9) 0.0185(4) Uani 1 1 d . . . Mn2 Mn 1.16254(15) 1.34898(18) 0.29939(12) 0.0324(5) Uani 1 1 d . . . O1 O 0.6678(6) 1.3775(7) 0.3931(4) 0.025(2) Uani 1 1 d . . . O2 O 0.5246(6) 1.2600(7) 0.4052(4) 0.027(2) Uani 1 1 d . . . O3 O 1.1567(7) 1.4862(8) 0.3127(6) 0.046(3) Uani 1 1 d . . . O4 O 1.0503(6) 1.3451(7) 0.2405(5) 0.030(2) Uani 1 1 d . . . N1 N 0.7006(7) 1.1646(8) 0.4278(5) 0.022(2) Uani 1 1 d . . . N2 N 0.5633(7) 1.1451(9) 0.2961(6) 0.029(3) Uani 1 1 d . . . N3 N 0.6993(7) 1.2484(8) 0.2872(5) 0.021(3) Uani 1 1 d . . . N4 N 0.5321(7) 1.3491(8) 0.2555(5) 0.021(2) Uani 1 1 d . . . N5 N 1.1381(7) 1.2999(8) 0.4007(6) 0.025(3) Uani 1 1 d . . . N7 N 1.2902(8) 1.3541(10) 0.3203(7) 0.039(3) Uani 1 1 d . . . N8 N 1.1863(8) 1.2106(10) 0.2724(6) 0.034(3) Uani 1 1 d . . . C1 C 0.5907(13) 1.1323(14) 0.2294(8) 0.056(5) Uani 1 1 d . . . H1A H 0.5528 1.1709 0.1913 0.067 Uiso 1 1 calc R . . H1B H 0.5858 1.0619 0.2154 0.067 Uiso 1 1 calc R . . C2 C 0.6790(10) 1.1643(12) 0.2360(8) 0.037(4) Uani 1 1 d . . . H2A H 0.6887 1.1846 0.1882 0.045 Uiso 1 1 calc R . . H2B H 0.7184 1.1087 0.2531 0.045 Uiso 1 1 calc R . . C3 C 0.7716(8) 1.2925(10) 0.2957(6) 0.021(3) Uani 1 1 d . . . H3A H 0.8095 1.2747 0.2649 0.025 Uiso 1 1 calc R . . C4 C 0.8004(9) 1.3684(12) 0.3494(7) 0.030(3) Uani 1 1 d . . . C5 C 0.8887(9) 1.4010(11) 0.3592(7) 0.031(4) Uani 1 1 d . . . H5A H 0.9246 1.3740 0.3296 0.037 Uiso 1 1 calc R . . C6 C 0.9216(10) 1.4681(11) 0.4088(7) 0.030(3) Uani 1 1 d . . . H6A H 0.9801 1.4885 0.4144 0.036 Uiso 1 1 calc R . . C7 C 0.8688(9) 1.5078(12) 0.4522(7) 0.035(4) Uani 1 1 d . . . H7A H 0.8912 1.5571 0.4865 0.042 Uiso 1 1 calc R . . C8 C 0.7861(9) 1.4772(11) 0.4463(7) 0.032(3) Uani 1 1 d . . . H8A H 0.7522 1.5052 0.4772 0.038 Uiso 1 1 calc R . . C9 C 0.7487(9) 1.4058(10) 0.3962(6) 0.022(3) Uani 1 1 d . . . C10 C 0.5124(9) 1.0806(10) 0.3174(7) 0.027(3) Uani 1 1 d . . . H10A H 0.4977 1.0234 0.2887 0.032 Uiso 1 1 calc R . . C11 C 0.4769(9) 1.0902(11) 0.3818(7) 0.029(3) Uani 1 1 d . . . C12 C 0.4300(8) 1.0104(12) 0.4006(7) 0.031(4) Uani 1 1 d . . . H12A H 0.4249 0.9518 0.3726 0.037 Uiso 1 1 calc R . . C13 C 0.3922(9) 1.0159(12) 0.4576(7) 0.034(4) Uani 1 1 d . . . H13A H 0.3634 0.9600 0.4716 0.040 Uiso 1 1 calc R . . C14 C 0.3953(9) 1.1042(13) 0.4968(8) 0.034(4) Uani 1 1 d . . . H14A H 0.3653 1.1091 0.5352 0.041 Uiso 1 1 calc R . . C15 C 0.4411(9) 1.1830(14) 0.4800(7) 0.038(4) Uani 1 1 d . . . H15A H 0.4443 1.2410 0.5084 0.046 Uiso 1 1 calc R . . C16 C 0.4840(8) 1.1809(10) 0.4215(6) 0.019(3) Uani 1 1 d . . . C17 C 1.3321(9) 1.2705(12) 0.2906(7) 0.033(4) Uani 1 1 d . . . H17A H 1.3923 1.2612 0.3172 0.040 Uiso 1 1 calc R . . H17B H 1.3323 1.2806 0.2390 0.040 Uiso 1 1 calc R . . C18 C 1.2746(9) 1.1820(13) 0.3017(8) 0.039(4) Uani 1 1 d . . . H18A H 1.2903 1.1231 0.2764 0.047 Uiso 1 1 calc R . . H18B H 1.2819 1.1664 0.3535 0.047 Uiso 1 1 calc R . . C19 C 1.1272(10) 1.1508(13) 0.2385(7) 0.039(4) Uani 1 1 d . . . H19A H 1.1451 1.0846 0.2343 0.047 Uiso 1 1 calc R . . C20 C 1.0431(9) 1.1709(11) 0.2083(7) 0.028(3) Uani 1 1 d . . . C21 C 0.9900(10) 1.0931(12) 0.1757(8) 0.035(4) Uani 1 1 d . . . H21A H 1.0122 1.0278 0.1789 0.042 Uiso 1 1 calc R . . C22 C 0.9073(11) 1.1099(14) 0.1397(8) 0.045(4) Uani 1 1 d . . . H22A H 0.8726 1.0571 0.1172 0.054 Uiso 1 1 calc R . . C23 C 0.8753(10) 1.2029(13) 0.1364(7) 0.037(4) Uani 1 1 d . . . H23A H 0.8186 1.2147 0.1097 0.045 Uiso 1 1 calc R . . C24 C 0.9230(9) 1.2820(12) 0.1712(7) 0.033(4) Uani 1 1 d . . . H24A H 0.8975 1.3455 0.1697 0.040 Uiso 1 1 calc R . . C25 C 1.0077(10) 1.2683(14) 0.2079(7) 0.039(4) Uani 1 1 d . . . C26 C 1.3371(11) 1.4223(15) 0.3589(9) 0.050(5) Uani 1 1 d . . . H26A H 1.3979 1.4133 0.3717 0.060 Uiso 1 1 calc R . . C27 C 1.3013(11) 1.5078(14) 0.3817(8) 0.044(4) Uani 1 1 d . . . C28 C 1.3616(12) 1.5762(16) 0.4274(8) 0.052(5) Uani 1 1 d . . . H28A H 1.4198 1.5571 0.4450 0.063 Uiso 1 1 calc R . . C29 C 1.3333(12) 1.6681(15) 0.4444(9) 0.055(5) Uani 1 1 d . . . H29A H 1.3711 1.7103 0.4762 0.065 Uiso 1 1 calc R . . C30 C 1.2500(13) 1.6982(14) 0.4151(9) 0.054(5) Uani 1 1 d . . . H30A H 1.2314 1.7623 0.4253 0.065 Uiso 1 1 calc R . . C31 C 1.1926(11) 1.6347(12) 0.3703(8) 0.039(4) Uani 1 1 d . . . H31A H 1.1358 1.6570 0.3503 0.046 Uiso 1 1 calc R . . C32 C 1.2169(9) 1.5397(11) 0.3543(7) 0.027(3) Uani 1 1 d . . . C33 C 0.7690(9) 1.1265(10) 0.4442(7) 0.024(3) Uani 1 1 d . . . C34 C 0.5252(9) 1.3830(10) 0.1976(7) 0.024(3) Uani 1 1 d . . . C35 C 1.1104(9) 1.2355(10) 0.4263(7) 0.025(3) Uani 1 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 Re1 0.0155(3) 0.0143(3) 0.0149(3) -0.00036(19) 0.00049(19) -0.0006(2) Re2 0.0149(3) 0.0146(3) 0.0159(3) 0.00088(19) 0.00055(19) 0.0012(2) Re3 0.0171(3) 0.0126(3) 0.0168(3) 0.00030(19) 0.0018(2) -0.0005(2) Te1 0.0204(5) 0.0191(5) 0.0165(4) 0.0037(3) 0.0010(3) 0.0029(4) Te2 0.0177(4) 0.0194(5) 0.0187(4) 0.0008(3) 0.0028(3) -0.0001(4) Te3 0.0173(4) 0.0203(5) 0.0197(4) -0.0024(3) 0.0002(3) -0.0036(4) Te4 0.0240(5) 0.0134(5) 0.0214(4) -0.0006(3) 0.0031(3) 0.0012(4) Mn1 0.0192(10) 0.0183(11) 0.0164(9) -0.0001(8) 0.0000(7) 0.0019(9) Mn2 0.0317(13) 0.0278(14) 0.0363(13) 0.0024(10) 0.0036(10) -0.0007(11) O1 0.024(5) 0.024(6) 0.024(5) -0.005(4) -0.002(4) 0.000(4) O2 0.026(5) 0.032(6) 0.022(5) -0.006(4) 0.002(4) 0.001(5) O3 0.056(8) 0.024(7) 0.058(7) 0.000(5) 0.007(6) -0.003(6) O4 0.031(6) 0.011(5) 0.048(6) 0.002(4) 0.004(4) 0.000(4) N1 0.030(7) 0.010(6) 0.025(6) 0.006(5) 0.003(5) 0.001(5) N2 0.031(7) 0.030(8) 0.025(6) -0.010(5) 0.003(5) -0.008(6) N3 0.019(6) 0.020(7) 0.022(6) 0.008(4) -0.001(4) 0.004(5) N4 0.031(7) 0.012(6) 0.019(6) 0.005(4) 0.006(5) -0.003(5) N5 0.032(7) 0.011(6) 0.034(6) -0.001(5) 0.013(5) 0.001(5) N7 0.030(7) 0.028(8) 0.053(8) 0.003(6) -0.007(6) -0.003(6) N8 0.031(7) 0.034(8) 0.036(7) 0.001(6) 0.002(5) 0.002(6) C1 0.092(16) 0.047(12) 0.036(10) -0.023(8) 0.031(10) -0.012(11) C2 0.043(10) 0.039(11) 0.031(8) -0.012(7) 0.010(7) 0.008(8) C3 0.021(7) 0.021(8) 0.024(7) 0.007(5) 0.010(5) 0.012(6) C4 0.017(7) 0.033(9) 0.036(8) 0.015(7) -0.004(6) 0.001(6) C5 0.038(9) 0.031(9) 0.028(8) 0.024(7) 0.017(6) 0.003(7) C6 0.034(9) 0.021(8) 0.035(8) 0.012(6) 0.008(7) -0.007(7) C7 0.034(9) 0.040(10) 0.020(7) 0.012(6) -0.018(6) -0.032(8) C8 0.031(8) 0.028(9) 0.036(8) -0.004(7) 0.006(6) 0.001(7) C9 0.027(8) 0.021(8) 0.021(7) 0.005(5) 0.010(6) 0.005(6) C10 0.034(9) 0.014(8) 0.028(7) -0.005(6) -0.005(6) 0.003(6) C11 0.027(8) 0.029(9) 0.032(8) 0.017(7) 0.004(6) 0.009(7) C12 0.020(7) 0.037(10) 0.033(8) 0.020(7) 0.001(6) -0.013(7) C13 0.024(8) 0.036(10) 0.034(8) 0.004(7) -0.010(6) -0.011(7) C14 0.018(8) 0.054(12) 0.034(8) 0.007(7) 0.013(6) -0.003(7) C15 0.033(9) 0.066(13) 0.017(7) 0.000(7) 0.006(6) -0.003(8) C16 0.016(7) 0.018(7) 0.021(6) 0.003(5) -0.001(5) 0.008(6) C17 0.019(7) 0.049(11) 0.029(8) 0.001(7) -0.003(6) 0.008(7) C18 0.032(9) 0.041(10) 0.038(9) 0.005(7) -0.004(7) 0.009(8) C19 0.043(10) 0.036(10) 0.034(8) -0.009(7) -0.005(7) -0.006(8) C20 0.036(9) 0.025(9) 0.021(7) -0.005(6) 0.005(6) 0.007(7) C21 0.044(10) 0.025(9) 0.039(9) -0.001(7) 0.016(7) -0.007(8) C22 0.047(11) 0.050(13) 0.034(9) -0.012(8) -0.001(8) -0.007(9) C23 0.029(9) 0.056(12) 0.026(8) 0.006(7) 0.003(6) 0.001(8) C24 0.034(9) 0.032(10) 0.033(8) 0.013(7) 0.006(6) -0.001(7) C25 0.032(9) 0.058(12) 0.028(8) 0.000(7) 0.010(6) -0.013(8) C26 0.032(10) 0.057(13) 0.055(11) 0.008(9) -0.004(8) -0.008(9) C27 0.051(11) 0.051(12) 0.031(8) -0.019(8) 0.012(7) -0.014(9) C28 0.049(11) 0.076(16) 0.033(9) -0.009(9) 0.012(8) -0.018(10) C29 0.048(12) 0.062(14) 0.058(11) -0.027(10) 0.022(9) -0.008(10) C30 0.069(14) 0.039(12) 0.061(12) -0.008(9) 0.033(10) 0.017(10) C31 0.055(11) 0.031(10) 0.034(8) -0.007(7) 0.018(7) -0.007(8) C32 0.017(7) 0.032(9) 0.032(8) -0.004(6) 0.004(6) -0.008(6) C33 0.025(8) 0.017(8) 0.022(7) 0.004(5) -0.011(5) 0.001(6) C34 0.027(8) 0.018(8) 0.027(8) -0.010(6) 0.001(6) 0.002(6) C35 0.028(8) 0.016(8) 0.030(7) 0.000(6) 0.004(6) 0.004(6) _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 Re1 C34 2.111(14) 2_645 ? Re1 Te1 2.6795(10) . ? Re1 Re2 2.6842(7) 3_776 ? Re1 Te2 2.6913(10) . ? Re1 Re3 2.6929(7) . ? Re1 Te3 2.6956(10) . ? Re1 Re2 2.6994(7) . ? Re1 Re3 2.7004(7) 3_776 ? Re1 Te4 2.7021(10) . ? Re2 C33 2.080(13) . ? Re2 Re1 2.6842(7) 3_776 ? Re2 Te1 2.6859(9) . ? Re2 Re3 2.6871(7) 3_776 ? Re2 Re3 2.6928(7) . ? Re2 Te2 2.6949(9) 3_776 ? Re2 Te3 2.6995(10) . ? Re2 Te4 2.7002(10) 3_776 ? Re3 C35 2.122(14) . ? Re3 Te4 2.6852(10) 3_776 ? Re3 Re2 2.6871(7) 3_776 ? Re3 Te1 2.6897(9) . ? Re3 Re1 2.7004(7) 3_776 ? Re3 Te3 2.7027(9) 3_776 ? Re3 Te2 2.7028(10) . ? Te2 Re2 2.6949(9) 3_776 ? Te3 Re3 2.7027(9) 3_776 ? Te4 Re3 2.6852(10) 3_776 ? Te4 Re2 2.7002(10) 3_776 ? Mn1 O1 1.889(9) . ? Mn1 O2 1.900(9) . ? Mn1 N2 1.968(12) . ? Mn1 N3 2.006(10) . ? Mn1 N4 2.269(10) . ? Mn1 N1 2.280(11) . ? Mn2 O3 1.884(11) . ? Mn2 O4 1.897(10) . ? Mn2 N7 1.977(13) . ? Mn2 N8 2.003(13) . ? Mn2 N5 2.144(11) . ? O1 C9 1.325(16) . ? O2 C16 1.320(16) . ? O3 C32 1.323(17) . ? O4 C25 1.324(19) . ? N1 C33 1.182(16) . ? N2 C10 1.308(18) . ? N2 C1 1.429(17) . ? N3 C3 1.272(16) . ? N3 C2 1.492(18) . ? N4 C34 1.175(16) . ? N5 C35 1.130(17) . ? N7 C26 1.31(2) . ? N7 C17 1.482(19) . ? N8 C19 1.304(19) . ? N8 C18 1.446(18) . ? C1 C2 1.44(2) . ? C3 C4 1.45(2) . ? C4 C9 1.420(19) . ? C4 C5 1.439(19) . ? C5 C6 1.34(2) . ? C6 C7 1.39(2) . ? C7 C8 1.355(19) . ? C8 C9 1.400(19) . ? C10 C11 1.451(19) . ? C11 C12 1.399(19) . ? C11 C16 1.44(2) . ? C12 C13 1.34(2) . ? C13 C14 1.41(2) . ? C14 C15 1.37(2) . ? C15 C16 1.413(17) . ? C17 C18 1.55(2) . ? C19 C20 1.36(2) . ? C20 C21 1.41(2) . ? C20 C25 1.43(2) . ? C21 C22 1.37(2) . ? C22 C23 1.36(2) . ? C23 C24 1.40(2) . ? C24 C25 1.39(2) . ? C26 C27 1.40(2) . ? C27 C32 1.40(2) . ? C27 C28 1.48(2) . ? C28 C29 1.39(3) . ? C29 C30 1.38(2) . ? C30 C31 1.41(2) . ? C31 C32 1.40(2) . ? C34 Re1 2.111(14) 2_655 ? loop_ _geom_angle_atom_site_label_A _geom_angle_atom_site_label_B _geom_angle_atom_site_label_C _geom_angle _geom_angle_site_symmetry_A _geom_angle_site_symmetry_C _geom_angle_publ_flag C34 Re1 Te1 88.4(4) 2_645 . ? C34 Re1 Re2 134.6(4) 2_645 3_776 ? Te1 Re1 Re2 120.05(3) . 3_776 ? C34 Re1 Te2 87.4(4) 2_645 . ? Te1 Re1 Te2 90.41(3) . . ? Re2 Re1 Te2 60.18(2) 3_776 . ? C34 Re1 Re3 132.1(4) 2_645 . ? Te1 Re1 Re3 60.09(2) . . ? Re2 Re1 Re3 59.965(18) 3_776 . ? Te2 Re1 Re3 60.26(2) . . ? C34 Re1 Te3 92.3(4) 2_645 . ? Te1 Re1 Te3 89.53(3) . . ? Re2 Re1 Te3 120.13(3) 3_776 . ? Te2 Re1 Te3 179.67(3) . . ? Re3 Re1 Te3 119.97(3) . . ? C34 Re1 Re2 135.6(4) 2_645 . ? Te1 Re1 Re2 59.91(2) . . ? Re2 Re1 Re2 89.72(2) 3_776 . ? Te2 Re1 Re2 120.18(3) . . ? Re3 Re1 Re2 59.919(19) . . ? Te3 Re1 Re2 60.05(2) . . ? C34 Re1 Re3 138.0(4) 2_645 3_776 ? Te1 Re1 Re3 119.60(3) . 3_776 ? Re2 Re1 Re3 60.013(18) 3_776 3_776 ? Te2 Re1 Re3 120.19(3) . 3_776 ? Re3 Re1 Re3 89.92(2) . 3_776 ? Te3 Re1 Re3 60.12(2) . 3_776 ? Re2 Re1 Re3 59.688(18) . 3_776 ? C34 Re1 Te4 92.0(4) 2_645 . ? Te1 Re1 Te4 179.05(3) . . ? Re2 Re1 Te4 60.17(2) 3_776 . ? Te2 Re1 Te4 90.47(3) . . ? Re3 Re1 Te4 120.13(3) . . ? Te3 Re1 Te4 89.60(3) . . ? Re2 Re1 Te4 119.30(3) . . ? Re3 Re1 Te4 59.61(2) 3_776 . ? C33 Re2 Re1 134.5(4) . 3_776 ? C33 Re2 Te1 90.5(4) . . ? Re1 Re2 Te1 120.30(3) 3_776 . ? C33 Re2 Re3 134.5(4) . 3_776 ? Re1 Re2 Re3 60.180(19) 3_776 3_776 ? Te1 Re2 Re3 119.85(3) . 3_776 ? C33 Re2 Re3 135.2(4) . . ? Re1 Re2 Re3 60.292(18) 3_776 . ? Te1 Re2 Re3 60.01(2) . . ? Re3 Re2 Re3 90.21(2) 3_776 . ? C33 Re2 Te2 89.2(4) . 3_776 ? Re1 Re2 Te2 60.04(2) 3_776 3_776 ? Te1 Re2 Te2 179.65(3) . 3_776 ? Re3 Re2 Te2 60.29(2) 3_776 3_776 ? Re3 Re2 Te2 120.34(3) . 3_776 ? C33 Re2 Re1 135.2(4) . . ? Re1 Re2 Re1 90.28(2) 3_776 . ? Te1 Re2 Re1 59.68(2) . . ? Re3 Re2 Re1 60.175(18) 3_776 . ? Re3 Re2 Re1 59.922(19) . . ? Te2 Re2 Re1 120.46(3) 3_776 . ? C33 Re2 Te3 89.8(4) . . ? Re1 Re2 Te3 120.41(3) 3_776 . ? Te1 Re2 Te3 89.31(3) . . ? Re3 Re2 Te3 60.23(2) 3_776 . ? Re3 Re2 Te3 119.83(3) . . ? Te2 Re2 Te3 90.51(3) 3_776 . ? Re1 Re2 Te3 59.91(2) . . ? C33 Re2 Te4 90.0(4) . 3_776 ? Re1 Re2 Te4 60.24(2) 3_776 3_776 ? Te1 Re2 Te4 89.74(3) . 3_776 ? Re3 Re2 Te4 120.42(3) 3_776 3_776 ? Re3 Re2 Te4 59.72(2) . 3_776 ? Te2 Re2 Te4 90.44(3) 3_776 3_776 ? Re1 Re2 Te4 119.64(3) . 3_776 ? Te3 Re2 Te4 179.04(3) . 3_776 ? C35 Re3 Te4 90.7(4) . 3_776 ? C35 Re3 Re2 135.1(4) . 3_776 ? Te4 Re3 Re2 120.36(3) 3_776 3_776 ? C35 Re3 Te1 89.3(4) . . ? Te4 Re3 Te1 89.98(3) 3_776 . ? Re2 Re3 Te1 119.56(3) 3_776 . ? C35 Re3 Re2 135.1(4) . . ? Te4 Re3 Re2 60.27(2) 3_776 . ? Re2 Re3 Re2 89.79(2) 3_776 . ? Te1 Re3 Re2 59.87(2) . . ? C35 Re3 Re1 133.4(3) . . ? Te4 Re3 Re1 120.43(3) 3_776 . ? Re2 Re3 Re1 59.856(18) 3_776 . ? Te1 Re3 Re1 59.71(2) . . ? Re2 Re3 Re1 60.159(18) . . ? C35 Re3 Re1 136.6(3) . 3_776 ? Te4 Re3 Re1 60.23(2) 3_776 3_776 ? Re2 Re3 Re1 60.137(18) 3_776 3_776 ? Te1 Re3 Re1 119.56(3) . 3_776 ? Re2 Re3 Re1 59.695(18) . 3_776 ? Re1 Re3 Re1 90.08(2) . 3_776 ? C35 Re3 Te3 91.3(4) . 3_776 ? Te4 Re3 Te3 89.80(3) 3_776 3_776 ? Re2 Re3 Te3 60.11(2) 3_776 3_776 ? Te1 Re3 Te3 179.40(3) . 3_776 ? Re2 Re3 Te3 119.55(3) . 3_776 ? Re1 Re3 Te3 119.97(3) . 3_776 ? Re1 Re3 Te3 59.86(2) 3_776 3_776 ? C35 Re3 Te2 88.9(4) . . ? Te4 Re3 Te2 179.60(3) 3_776 . ? Re2 Re3 Te2 60.00(2) 3_776 . ? Te1 Re3 Te2 89.95(3) . . ? Re2 Re3 Te2 120.00(3) . . ? Re1 Re3 Te2 59.84(2) . . ? Re1 Re3 Te2 120.13(3) 3_776 . ? Te3 Re3 Te2 90.28(3) 3_776 . ? Re1 Te1 Re2 60.41(2) . . ? Re1 Te1 Re3 60.20(2) . . ? Re2 Te1 Re3 60.12(2) . . ? Re1 Te2 Re2 59.78(2) . 3_776 ? Re1 Te2 Re3 59.90(2) . . ? Re2 Te2 Re3 59.71(2) 3_776 . ? Re1 Te3 Re2 60.04(2) . . ? Re1 Te3 Re3 60.03(2) . 3_776 ? Re2 Te3 Re3 59.66(2) . 3_776 ? Re3 Te4 Re2 60.00(2) 3_776 3_776 ? Re3 Te4 Re1 60.16(2) 3_776 . ? Re2 Te4 Re1 59.59(2) 3_776 . ? O1 Mn1 O2 96.0(4) . . ? O1 Mn1 N2 173.0(4) . . ? O2 Mn1 N2 90.9(4) . . ? O1 Mn1 N3 91.3(4) . . ? O2 Mn1 N3 172.1(5) . . ? N2 Mn1 N3 81.7(5) . . ? O1 Mn1 N4 93.9(4) . . ? O2 Mn1 N4 96.2(4) . . ? N2 Mn1 N4 85.7(4) . . ? N3 Mn1 N4 86.2(4) . . ? O1 Mn1 N1 91.0(4) . . ? O2 Mn1 N1 92.0(4) . . ? N2 Mn1 N1 88.4(5) . . ? N3 Mn1 N1 84.8(4) . . ? N4 Mn1 N1 169.9(4) . . ? O3 Mn2 O4 92.3(5) . . ? O3 Mn2 N7 90.8(5) . . ? O4 Mn2 N7 156.1(5) . . ? O3 Mn2 N8 168.0(5) . . ? O4 Mn2 N8 91.4(5) . . ? N7 Mn2 N8 81.2(5) . . ? O3 Mn2 N5 99.5(5) . . ? O4 Mn2 N5 101.7(4) . . ? N7 Mn2 N5 101.2(5) . . ? N8 Mn2 N5 90.9(5) . . ? C9 O1 Mn1 128.5(8) . . ? C16 O2 Mn1 126.6(8) . . ? C32 O3 Mn2 125.0(10) . . ? C25 O4 Mn2 128.5(10) . . ? C33 N1 Mn1 147.4(10) . . ? C10 N2 C1 120.6(13) . . ? C10 N2 Mn1 126.0(9) . . ? C1 N2 Mn1 113.4(10) . . ? C3 N3 C2 120.7(11) . . ? C3 N3 Mn1 126.1(9) . . ? C2 N3 Mn1 112.3(9) . . ? C34 N4 Mn1 149.5(10) . . ? C35 N5 Mn2 141.4(11) . . ? C26 N7 C17 120.4(14) . . ? C26 N7 Mn2 125.1(13) . . ? C17 N7 Mn2 114.5(9) . . ? C19 N8 C18 124.2(14) . . ? C19 N8 Mn2 123.8(11) . . ? C18 N8 Mn2 111.7(10) . . ? N2 C1 C2 110.4(13) . . ? C1 C2 N3 111.3(12) . . ? N3 C3 C4 124.5(12) . . ? C9 C4 C5 118.4(13) . . ? C9 C4 C3 123.6(12) . . ? C5 C4 C3 117.7(13) . . ? C6 C5 C4 121.9(14) . . ? C5 C6 C7 119.0(14) . . ? C8 C7 C6 121.1(14) . . ? C7 C8 C9 122.4(14) . . ? O1 C9 C8 120.1(11) . . ? O1 C9 C4 122.8(12) . . ? C8 C9 C4 117.0(13) . . ? N2 C10 C11 124.6(13) . . ? C12 C11 C16 121.3(13) . . ? C12 C11 C10 117.4(14) . . ? C16 C11 C10 121.1(13) . . ? C13 C12 C11 120.6(16) . . ? C12 C13 C14 120.1(15) . . ? C15 C14 C13 120.4(14) . . ? C14 C15 C16 122.0(16) . . ? O2 C16 C15 120.1(13) . . ? O2 C16 C11 124.3(11) . . ? C15 C16 C11 115.5(13) . . ? N7 C17 C18 102.8(12) . . ? N8 C18 C17 106.7(12) . . ? N8 C19 C20 128.5(16) . . ? C19 C20 C21 118.5(15) . . ? C19 C20 C25 122.2(14) . . ? C21 C20 C25 119.3(14) . . ? C22 C21 C20 121.2(16) . . ? C23 C22 C21 119.3(16) . . ? C22 C23 C24 122.2(15) . . ? C25 C24 C23 120.4(16) . . ? O4 C25 C24 118.4(16) . . ? O4 C25 C20 124.2(13) . . ? C24 C25 C20 117.5(15) . . ? N7 C26 C27 122.6(16) . . ? C32 C27 C26 123.9(14) . . ? C32 C27 C28 118.4(17) . . ? C26 C27 C28 116.7(17) . . ? C29 C28 C27 120.2(18) . . ? C30 C29 C28 119.8(17) . . ? C29 C30 C31 120.5(17) . . ? C32 C31 C30 121.7(16) . . ? O3 C32 C31 116.1(14) . . ? O3 C32 C27 124.6(15) . . ? C31 C32 C27 119.3(14) . . ? N1 C33 Re2 179.5(13) . . ? N4 C34 Re1 179.1(12) . 2_655 ? N5 C35 Re3 175.6(12) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.366 _refine_diff_density_min -2.992 _refine_diff_density_rms 0.332