# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Koner, Sbratanath' _publ_contact_author_email snkoner@chemistry.jdvu.ac.in _publ_section_title ; Entrapment of [Ru(bpy)3]2+ in the anionic metal-organic framework: Novel photoluminescence behavior exhibiting pseudo-dual emission at room temperature ; loop_ _publ_author_name R.Sen S.Koner A.Bhattacharjee J.Kusz Y.Miyashita K.-I.Okamoto # Attachment '- CIFR-50.cif' #============================================================================== data___R-50 _database_code_depnum_ccdc_archive 'CCDC 802355' #TrackingRef '- CIFR-50.cif' _audit_creation_date 2008-03-30 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H24 Fe2 N24 Ru ' _chemical_formula_moiety 'C42 H24 Fe2 N24 Ru ' _chemical_formula_weight 1077.58 _chemical_melting_point ? _chemical_absolute_configuration unk #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/4-X,1/4+Y,1/4+Z 3 1/4+X,1/4-Y,1/4+Z 4 1/2-X,-Y,1/2+Z 5 +X,1/2+Y,1/2+Z 6 1/4-X,3/4+Y,3/4+Z 7 1/4+X,3/4-Y,3/4+Z 8 1/2-X,1/2-Y,+Z 9 1/2+X,+Y,1/2+Z 10 3/4-X,1/4+Y,3/4+Z 11 3/4+X,1/4-Y,3/4+Z 12 -X,-Y,+Z 13 1/2+X,1/2+Y,+Z 14 3/4-X,3/4+Y,1/4+Z 15 3/4+X,3/4-Y,1/4+Z 16 -X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 29.5088(11) _cell_length_b 12.3701(5) _cell_length_c 23.6337(11) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 8626.9(6) _cell_formula_units_Z 8 _cell_measurement_reflns_used 7295 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.1(1) #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4320.00 _exptl_absorpt_coefficient_mu 1.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.721 _exptl_absorpt_correction_T_max 0.851 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 17095 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4880 _reflns_number_gt 4550 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_ref 0.0629 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4559 _refine_ls_number_parameters 326 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.83 _refine_diff_density_min -0.75 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2344 Friedel Pairs' _refine_ls_abs_structure_Flack -0.000(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ru(1) Ru 1.0000 0.0000 0.33207(2) 0.02679(5) Uani 1.00 2 d S . . Fe(1) Fe 1.0000 0.5000 0.48053(3) 0.03600(14) Uani 1.00 2 d S . . Fe(2) Fe 1.0000 0.0000 0.66351(3) 0.03944(16) Uani 1.00 2 d S . . N(1) N 0.95686(7) -0.04922(15) 0.39563(9) 0.0300(5) Uani 1.00 1 d . . . N(2) N 0.95842(7) 0.13276(14) 0.33846(9) 0.0311(4) Uani 1.00 1 d . . . N(3) N 0.96228(7) -0.05737(17) 0.26542(9) 0.0331(5) Uani 1.00 1 d . . . N(4) N 0.95805(11) 0.3610(2) 0.48855(13) 0.0650(9) Uani 1.00 1 d . . . N(5) N 0.92313(10) 0.2095(2) 0.53837(14) 0.0696(9) Uani 1.00 1 d . . . N(6) N 0.96004(9) 0.0785(2) 0.59986(11) 0.0557(7) Uani 1.00 1 d . . . N(7) N 1.04191(9) 0.4198(2) 0.54488(10) 0.0505(7) Uani 1.00 1 d . . . N(8) N 1.07700(11) 0.2947(3) 0.61035(16) 0.0890(11) Uani 1.00 1 d . . . N(9) N 1.04148(9) 0.1454(2) 0.66097(13) 0.0577(7) Uani 1.00 1 d . . . N(10) N 1.04064(10) 0.4303(2) 0.41362(11) 0.0525(7) Uani 1.00 1 d . . . N(11) N 1.06948(9) 0.3700(2) 0.32240(11) 0.0616(7) Uani 1.00 1 d . . . N(12) N 1.04214(10) 0.4324(2) 0.23038(11) 0.0579(8) Uani 1.00 1 d . . . C(1) C 0.95770(10) -0.1442(2) 0.42147(11) 0.0412(7) Uani 1.00 1 d . . . C(2) C 0.92999(11) -0.1697(2) 0.46665(13) 0.0524(8) Uani 1.00 1 d . . . C(3) C 0.89987(11) -0.0928(2) 0.48551(11) 0.0528(8) Uani 1.00 1 d . . . C(4) C 0.89810(9) 0.0061(2) 0.45904(11) 0.0408(6) Uani 1.00 1 d . . . C(5) C 0.92661(8) 0.02717(19) 0.41387(10) 0.0325(5) Uani 1.00 1 d . . . C(6) C 0.92746(8) 0.12884(19) 0.38193(10) 0.0322(5) Uani 1.00 1 d . . . C(7) C 0.90007(9) 0.2170(2) 0.39401(12) 0.0426(6) Uani 1.00 1 d . . . C(8) C 0.90476(10) 0.3114(2) 0.36240(13) 0.0506(8) Uani 1.00 1 d . . . C(9) C 0.93512(10) 0.3139(2) 0.31845(13) 0.0477(7) Uani 1.00 1 d . . . C(10) C 0.96115(9) 0.2229(2) 0.30724(12) 0.0399(6) Uani 1.00 1 d . . . C(11) C 0.92423(9) -0.1157(2) 0.26891(12) 0.0416(7) Uani 1.00 1 d . . . C(12) C 0.90168(9) -0.1546(2) 0.22166(12) 0.0495(7) Uani 1.00 1 d . . . C(13) C 0.91935(11) -0.1322(2) 0.16916(13) 0.0550(9) Uani 1.00 1 d . . . C(14) C 0.95825(10) -0.0716(2) 0.16436(11) 0.0488(8) Uani 1.00 1 d . . . C(15) C 0.97915(9) -0.0332(2) 0.21264(10) 0.0377(6) Uani 1.00 1 d . . . C(16) C 0.94368(11) 0.2887(2) 0.51312(13) 0.0503(8) Uani 1.00 1 d . . . C(17) C 0.94580(10) 0.1418(2) 0.56995(12) 0.0465(7) Uani 1.00 1 d . . . C(18) C 1.05615(10) 0.3598(2) 0.57597(13) 0.0483(7) Uani 1.00 1 d . . . C(19) C 1.05572(11) 0.2172(2) 0.63629(13) 0.0520(8) Uani 1.00 1 d . . . C(20) C 1.05260(9) 0.4051(2) 0.36939(11) 0.0407(7) Uani 1.00 1 d . . . C(21) C 1.05417(10) 0.4057(2) 0.27432(11) 0.0422(7) Uani 1.00 1 d . . . H(1) H 0.9784 -0.1973 0.4083 0.049 Uiso 1.00 1 c R . . H(2) H 0.9317 -0.2387 0.4842 0.063 Uiso 1.00 1 c R . . H(3) H 0.8804 -0.1079 0.5166 0.063 Uiso 1.00 1 c R . . H(4) H 0.8774 0.0597 0.4717 0.049 Uiso 1.00 1 c R . . H(5) H 0.8783 0.2131 0.4236 0.051 Uiso 1.00 1 c R . . H(6) H 0.8871 0.3734 0.3712 0.061 Uiso 1.00 1 c R . . H(7) H 0.9383 0.3771 0.2960 0.057 Uiso 1.00 1 c R . . H(8) H 0.9817 0.2246 0.2763 0.048 Uiso 1.00 1 c R . . H(9) H 0.9121 -0.1312 0.3053 0.050 Uiso 1.00 1 c R . . H(10) H 0.8747 -0.1958 0.2255 0.059 Uiso 1.00 1 c R . . H(11) H 0.9047 -0.1585 0.1361 0.066 Uiso 1.00 1 c R . . H(12) H 0.9706 -0.0562 0.1281 0.059 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.03074(11) 0.02673(11) 0.02291(14) -0.00096(11) 0.0000 0.0000 Fe(1) 0.0522(3) 0.0289(2) 0.0268(2) -0.0024(2) 0.0000 0.0000 Fe(2) 0.0508(3) 0.0368(2) 0.0307(3) 0.0013(2) 0.0000 0.0000 N(1) 0.0335(10) 0.0308(9) 0.0256(10) -0.0012(7) 0.0024(7) -0.0019(8) N(2) 0.0321(9) 0.0297(8) 0.0315(11) 0.0004(7) -0.0066(8) 0.0023(8) N(3) 0.0350(11) 0.0353(10) 0.0291(11) 0.0006(8) -0.0016(8) -0.0031(8) N(4) 0.083(2) 0.0531(16) 0.0585(17) -0.0220(14) -0.0141(14) 0.0093(13) N(5) 0.0593(17) 0.0668(17) 0.083(2) -0.0192(14) -0.0223(15) 0.0330(16) N(6) 0.0550(15) 0.0650(16) 0.0472(14) -0.0046(12) -0.0076(11) 0.0127(12) N(7) 0.0645(15) 0.0507(14) 0.0363(12) 0.0064(12) -0.0032(11) 0.0023(11) N(8) 0.0626(17) 0.101(2) 0.103(2) -0.0161(17) -0.0309(17) 0.059(2) N(9) 0.0617(16) 0.0467(13) 0.0646(17) -0.0084(11) -0.0147(14) 0.0108(13) N(10) 0.0702(17) 0.0533(15) 0.0340(12) 0.0119(12) -0.0013(11) -0.0045(11) N(11) 0.0784(18) 0.0702(16) 0.0362(13) 0.0345(13) 0.0009(12) -0.0024(12) N(12) 0.085(2) 0.0500(15) 0.0388(14) 0.0162(13) -0.0084(12) 0.0001(11) C(1) 0.0511(15) 0.0347(13) 0.0379(15) 0.0020(11) 0.0088(10) 0.0058(10) C(2) 0.0683(19) 0.0413(14) 0.0477(16) 0.0028(13) 0.0164(14) 0.0169(13) C(3) 0.0620(18) 0.0554(18) 0.0412(15) -0.0002(14) 0.0180(12) 0.0091(12) C(4) 0.0421(13) 0.0472(14) 0.0332(12) 0.0051(11) 0.0058(10) -0.0014(10) C(5) 0.0315(11) 0.0391(12) 0.0271(10) 0.0016(9) -0.0027(8) -0.0015(9) C(6) 0.0305(12) 0.0331(11) 0.0331(11) 0.0022(9) -0.0039(9) -0.0045(9) C(7) 0.0378(13) 0.0438(13) 0.0461(15) 0.0069(10) -0.0043(10) -0.0051(11) C(8) 0.0475(15) 0.0362(13) 0.0679(19) 0.0080(11) -0.0183(13) -0.0050(12) C(9) 0.0532(16) 0.0348(12) 0.0551(17) -0.0034(11) -0.0170(13) 0.0104(12) C(10) 0.0401(13) 0.0391(12) 0.0406(14) -0.0030(10) -0.0046(11) 0.0093(10) C(11) 0.0401(14) 0.0440(14) 0.0407(13) -0.0036(11) -0.0014(11) -0.0018(11) C(12) 0.0418(15) 0.0547(16) 0.0518(16) -0.0078(12) -0.0087(12) -0.0071(13) C(13) 0.0563(17) 0.0662(19) 0.0425(17) -0.0083(15) -0.0113(12) -0.0122(13) C(14) 0.0562(17) 0.0604(17) 0.0299(13) -0.0040(13) -0.0048(11) -0.0034(11) C(15) 0.0439(14) 0.0406(12) 0.0286(11) 0.0009(10) -0.0011(9) 0.0005(9) C(16) 0.0609(18) 0.0445(15) 0.0456(16) -0.0123(14) -0.0156(13) 0.0056(13) C(17) 0.0482(15) 0.0506(15) 0.0406(15) -0.0118(12) -0.0070(11) 0.0073(12) C(18) 0.0473(15) 0.0560(16) 0.0417(14) -0.0032(12) -0.0045(12) 0.0005(14) C(19) 0.0534(16) 0.0496(16) 0.0531(17) 0.0003(13) -0.0205(13) 0.0032(14) C(20) 0.0482(15) 0.0349(12) 0.0389(14) 0.0056(10) -0.0080(11) 0.0021(10) C(21) 0.0537(16) 0.0374(13) 0.0356(14) 0.0057(11) -0.0002(11) -0.0048(10) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ru(1) N(1) 2.061(2) yes . . Ru(1) N(1) 2.061(2) yes . 12_755 Ru(1) N(2) 2.0555(18) yes . . Ru(1) N(2) 2.0555(18) yes . 12_755 Ru(1) N(3) 2.055(2) yes . . Ru(1) N(3) 2.055(2) yes . 12_755 Fe(1) N(4) 2.127(2) yes . . Fe(1) N(4) 2.127(2) yes . 12_765 Fe(1) N(7) 2.197(2) yes . . Fe(1) N(7) 2.197(2) yes . 12_765 Fe(1) N(10) 2.164(2) yes . . Fe(1) N(10) 2.164(2) yes . 12_765 Fe(2) N(6) 2.144(2) yes . . Fe(2) N(6) 2.144(2) yes . 12_755 Fe(2) N(9) 2.176(2) yes . . Fe(2) N(9) 2.176(2) yes . 12_755 Fe(2) N(12) 2.178(2) yes . 5_545 Fe(2) N(12) 2.178(2) yes . 16_755 N(1) C(1) 1.324(3) yes . . N(1) C(5) 1.370(3) yes . . N(2) C(6) 1.376(3) yes . . N(2) C(10) 1.339(3) yes . . N(3) C(11) 1.337(3) yes . . N(3) C(15) 1.376(3) yes . . N(4) C(16) 1.148(4) yes . . N(5) C(16) 1.298(4) yes . . N(5) C(17) 1.306(4) yes . . N(6) C(17) 1.135(3) yes . . N(7) C(18) 1.125(3) yes . . N(8) C(18) 1.299(4) yes . . N(8) C(19) 1.299(4) yes . . N(9) C(19) 1.143(4) yes . . N(10) C(20) 1.146(3) yes . . N(11) C(20) 1.292(3) yes . . N(11) C(21) 1.300(3) yes . . N(12) C(21) 1.146(3) yes . . C(1) C(2) 1.382(4) yes . . C(2) C(3) 1.376(4) yes . . C(3) C(4) 1.374(3) yes . . C(4) C(5) 1.384(3) yes . . C(5) C(6) 1.467(3) yes . . C(6) C(7) 1.387(3) yes . . C(7) C(8) 1.393(3) yes . . C(8) C(9) 1.372(4) yes . . C(9) C(10) 1.389(3) yes . . C(11) C(12) 1.386(3) yes . . C(12) C(13) 1.374(4) yes . . C(13) C(14) 1.376(4) yes . . C(14) C(15) 1.381(3) yes . . C(15) C(15) 1.479(3) yes . 12_755 C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(7) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Ru(1) N(1) 86.42(8) yes . . 12_755 N(1) Ru(1) N(2) 79.27(7) yes . . . N(1) Ru(1) N(2) 94.54(7) yes . . 12_755 N(1) Ru(1) N(3) 97.01(8) yes . . . N(1) Ru(1) N(3) 174.36(8) yes . . 12_755 N(1) Ru(1) N(2) 94.54(7) yes 12_755 . . N(1) Ru(1) N(2) 79.27(7) yes 12_755 . 12_755 N(1) Ru(1) N(3) 174.36(8) yes 12_755 . . N(1) Ru(1) N(3) 97.01(8) yes 12_755 . 12_755 N(2) Ru(1) N(2) 171.57(8) yes . . 12_755 N(2) Ru(1) N(3) 90.51(8) yes . . . N(2) Ru(1) N(3) 95.95(8) yes . . 12_755 N(2) Ru(1) N(3) 95.95(8) yes 12_755 . . N(2) Ru(1) N(3) 90.51(8) yes 12_755 . 12_755 N(3) Ru(1) N(3) 79.93(8) yes . . 12_755 N(4) Fe(1) N(4) 169.78(12) yes . . 12_765 N(4) Fe(1) N(7) 84.30(10) yes . . . N(4) Fe(1) N(7) 88.62(10) yes . . 12_765 N(4) Fe(1) N(10) 93.75(11) yes . . . N(4) Fe(1) N(10) 93.71(11) yes . . 12_765 N(4) Fe(1) N(7) 88.62(10) yes 12_765 . . N(4) Fe(1) N(7) 84.30(10) yes 12_765 . 12_765 N(4) Fe(1) N(10) 93.71(11) yes 12_765 . . N(4) Fe(1) N(10) 93.75(11) yes 12_765 . 12_765 N(7) Fe(1) N(7) 92.40(9) yes . . 12_765 N(7) Fe(1) N(10) 90.79(9) yes . . . N(7) Fe(1) N(10) 176.20(9) yes . . 12_765 N(7) Fe(1) N(10) 176.20(9) yes 12_765 . . N(7) Fe(1) N(10) 90.79(9) yes 12_765 . 12_765 N(10) Fe(1) N(10) 86.10(10) yes . . 12_765 N(6) Fe(2) N(6) 90.89(10) yes . . 12_755 N(6) Fe(2) N(9) 85.15(10) yes . . . N(6) Fe(2) N(9) 92.63(10) yes . . 12_755 N(6) Fe(2) N(12) 175.64(10) yes . . 5_545 N(6) Fe(2) N(12) 91.21(10) yes . . 16_755 N(6) Fe(2) N(9) 92.63(10) yes 12_755 . . N(6) Fe(2) N(9) 85.15(10) yes 12_755 . 12_755 N(6) Fe(2) N(12) 91.21(10) yes 12_755 . 5_545 N(6) Fe(2) N(12) 175.64(10) yes 12_755 . 16_755 N(9) Fe(2) N(9) 176.84(12) yes . . 12_755 N(9) Fe(2) N(12) 90.94(10) yes . . 5_545 N(9) Fe(2) N(12) 91.36(10) yes . . 16_755 N(9) Fe(2) N(12) 91.36(10) yes 12_755 . 5_545 N(9) Fe(2) N(12) 90.94(10) yes 12_755 . 16_755 N(12) Fe(2) N(12) 86.96(10) yes 5_545 . 16_755 Ru(1) N(1) C(1) 125.92(17) yes . . . Ru(1) N(1) C(5) 115.35(15) yes . . . C(1) N(1) C(5) 118.6(2) yes . . . Ru(1) N(2) C(6) 115.03(14) yes . . . Ru(1) N(2) C(10) 126.06(17) yes . . . C(6) N(2) C(10) 118.7(2) yes . . . Ru(1) N(3) C(11) 126.43(18) yes . . . Ru(1) N(3) C(15) 115.08(16) yes . . . C(11) N(3) C(15) 118.5(2) yes . . . Fe(1) N(4) C(16) 152.9(2) yes . . . C(16) N(5) C(17) 120.5(2) yes . . . Fe(2) N(6) C(17) 162.3(2) yes . . . Fe(1) N(7) C(18) 163.7(2) yes . . . C(18) N(8) C(19) 121.6(3) yes . . . Fe(2) N(9) C(19) 149.7(2) yes . . . Fe(1) N(10) C(20) 160.9(2) yes . . . C(20) N(11) C(21) 120.2(2) yes . . . Fe(2) N(12) C(21) 160.9(2) yes 5_554 . . N(1) C(1) C(2) 123.3(2) yes . . . C(1) C(2) C(3) 118.3(2) yes . . . C(2) C(3) C(4) 119.5(2) yes . . . C(3) C(4) C(5) 119.7(2) yes . . . N(1) C(5) C(4) 120.6(2) yes . . . N(1) C(5) C(6) 114.7(2) yes . . . C(4) C(5) C(6) 124.7(2) yes . . . N(2) C(6) C(5) 115.20(19) yes . . . N(2) C(6) C(7) 120.9(2) yes . . . C(5) C(6) C(7) 123.9(2) yes . . . C(6) C(7) C(8) 119.4(2) yes . . . C(7) C(8) C(9) 119.4(2) yes . . . C(8) C(9) C(10) 119.2(2) yes . . . N(2) C(10) C(9) 122.4(2) yes . . . N(3) C(11) C(12) 122.7(2) yes . . . C(11) C(12) C(13) 118.4(2) yes . . . C(12) C(13) C(14) 120.1(2) yes . . . C(13) C(14) C(15) 119.5(2) yes . . . N(3) C(15) C(14) 120.9(2) yes . . . N(3) C(15) C(15) 114.9(2) yes . . 12_755 C(14) C(15) C(15) 124.2(2) yes . . 12_755 N(4) C(16) N(5) 173.6(3) yes . . . N(5) C(17) N(6) 170.9(3) yes . . . N(7) C(18) N(8) 173.6(3) yes . . . N(8) C(19) N(9) 172.6(3) yes . . . N(10) C(20) N(11) 173.5(3) yes . . . N(11) C(21) N(12) 175.9(3) yes . . . N(1) C(1) H(1) 118.4 no . . . C(2) C(1) H(1) 118.4 no . . . C(1) C(2) H(2) 120.9 no . . . C(3) C(2) H(2) 120.8 no . . . C(2) C(3) H(3) 120.3 no . . . C(4) C(3) H(3) 120.2 no . . . C(3) C(4) H(4) 120.1 no . . . C(5) C(4) H(4) 120.1 no . . . C(6) C(7) H(5) 120.3 no . . . C(8) C(7) H(5) 120.3 no . . . C(7) C(8) H(6) 120.3 no . . . C(9) C(8) H(6) 120.3 no . . . C(8) C(9) H(7) 120.4 no . . . C(10) C(9) H(7) 120.4 no . . . N(2) C(10) H(8) 118.8 no . . . C(9) C(10) H(8) 118.8 no . . . N(3) C(11) H(9) 118.6 no . . . C(12) C(11) H(9) 118.6 no . . . C(11) C(12) H(10) 120.8 no . . . C(13) C(12) H(10) 120.8 no . . . C(12) C(13) H(11) 120.0 no . . . C(14) C(13) H(11) 120.0 no . . . C(13) C(14) H(12) 120.3 no . . . C(15) C(14) H(12) 120.3 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Ru(1) N(1) C(1) -86.5(2) ? . . 12_755 12_755 N(1) Ru(1) N(1) C(5) 89.75(17) ? . . 12_755 12_755 N(1) Ru(1) N(1) C(1) -86.5(2) ? 12_755 . . . N(1) Ru(1) N(1) C(5) 89.75(17) ? 12_755 . . . N(1) Ru(1) N(2) C(6) 5.50(16) ? . . . . N(1) Ru(1) N(2) C(10) -179.4(2) ? . . . . N(2) Ru(1) N(1) C(1) 178.2(2) ? . . . . N(2) Ru(1) N(1) C(5) -5.56(16) ? . . . . N(1) Ru(1) N(2) C(6) -79.98(17) ? . . 12_755 12_755 N(1) Ru(1) N(2) C(10) 95.1(2) ? . . 12_755 12_755 N(2) Ru(1) N(1) C(1) -7.6(2) ? 12_755 . . . N(2) Ru(1) N(1) C(5) 168.67(17) ? 12_755 . . . N(1) Ru(1) N(3) C(11) -5.1(2) ? . . . . N(1) Ru(1) N(3) C(15) 175.92(17) ? . . . . N(3) Ru(1) N(1) C(1) 89.0(2) ? . . . . N(3) Ru(1) N(1) C(5) -94.75(17) ? . . . . N(1) Ru(1) N(3) C(11) 122.2(7) ? . . 12_755 12_755 N(1) Ru(1) N(3) C(15) -56.8(8) ? . . 12_755 12_755 N(3) Ru(1) N(1) C(1) 145.8(7) ? 12_755 . . . N(3) Ru(1) N(1) C(5) -37.9(9) ? 12_755 . . . N(1) Ru(1) N(2) C(6) -79.98(17) ? 12_755 . . . N(1) Ru(1) N(2) C(10) 95.1(2) ? 12_755 . . . N(2) Ru(1) N(1) C(1) -7.6(2) ? . . 12_755 12_755 N(2) Ru(1) N(1) C(5) 168.67(17) ? . . 12_755 12_755 N(1) Ru(1) N(2) C(6) 5.50(16) ? 12_755 . 12_755 12_755 N(1) Ru(1) N(2) C(10) -179.4(2) ? 12_755 . 12_755 12_755 N(2) Ru(1) N(1) C(1) 178.2(2) ? 12_755 . 12_755 12_755 N(2) Ru(1) N(1) C(5) -5.56(16) ? 12_755 . 12_755 12_755 N(1) Ru(1) N(3) C(11) 122.2(7) ? 12_755 . . . N(1) Ru(1) N(3) C(15) -56.8(8) ? 12_755 . . . N(3) Ru(1) N(1) C(1) 145.8(7) ? . . 12_755 12_755 N(3) Ru(1) N(1) C(5) -37.9(9) ? . . 12_755 12_755 N(1) Ru(1) N(3) C(11) -5.1(2) ? 12_755 . 12_755 12_755 N(1) Ru(1) N(3) C(15) 175.92(17) ? 12_755 . 12_755 12_755 N(3) Ru(1) N(1) C(1) 89.0(2) ? 12_755 . 12_755 12_755 N(3) Ru(1) N(1) C(5) -94.75(17) ? 12_755 . 12_755 12_755 N(2) Ru(1) N(2) C(6) -37.6(6) ? . . 12_755 12_755 N(2) Ru(1) N(2) C(10) 137.5(4) ? . . 12_755 12_755 N(2) Ru(1) N(2) C(6) -37.6(6) ? 12_755 . . . N(2) Ru(1) N(2) C(10) 137.5(4) ? 12_755 . . . N(2) Ru(1) N(3) C(11) -84.3(2) ? . . . . N(2) Ru(1) N(3) C(15) 96.67(18) ? . . . . N(3) Ru(1) N(2) C(6) 102.54(17) ? . . . . N(3) Ru(1) N(2) C(10) -82.4(2) ? . . . . N(2) Ru(1) N(3) C(11) 90.3(2) ? . . 12_755 12_755 N(2) Ru(1) N(3) C(15) -88.75(18) ? . . 12_755 12_755 N(3) Ru(1) N(2) C(6) -177.53(16) ? 12_755 . . . N(3) Ru(1) N(2) C(10) -2.4(2) ? 12_755 . . . N(2) Ru(1) N(3) C(11) 90.3(2) ? 12_755 . . . N(2) Ru(1) N(3) C(15) -88.75(18) ? 12_755 . . . N(3) Ru(1) N(2) C(6) -177.53(16) ? . . 12_755 12_755 N(3) Ru(1) N(2) C(10) -2.4(2) ? . . 12_755 12_755 N(2) Ru(1) N(3) C(11) -84.3(2) ? 12_755 . 12_755 12_755 N(2) Ru(1) N(3) C(15) 96.67(18) ? 12_755 . 12_755 12_755 N(3) Ru(1) N(2) C(6) 102.54(17) ? 12_755 . 12_755 12_755 N(3) Ru(1) N(2) C(10) -82.4(2) ? 12_755 . 12_755 12_755 N(3) Ru(1) N(3) C(11) 179.7(2) ? . . 12_755 12_755 N(3) Ru(1) N(3) C(15) 0.71(17) ? . . 12_755 12_755 N(3) Ru(1) N(3) C(11) 179.7(2) ? 12_755 . . . N(3) Ru(1) N(3) C(15) 0.71(17) ? 12_755 . . . N(4) Fe(1) N(4) C(16) -20.0(11) ? . . 12_765 12_765 N(4) Fe(1) N(4) C(16) -20.0(11) ? 12_765 . . . N(4) Fe(1) N(7) C(18) 4.8(8) ? . . . . N(7) Fe(1) N(4) C(16) 26.5(6) ? . . . . N(4) Fe(1) N(7) C(18) 177.5(8) ? . . 12_765 12_765 N(7) Fe(1) N(4) C(16) -66.1(6) ? 12_765 . . . N(4) Fe(1) N(10) C(20) 86.4(7) ? . . . . N(10) Fe(1) N(4) C(16) 116.9(6) ? . . . . N(4) Fe(1) N(10) C(20) -100.6(7) ? . . 12_765 12_765 N(10) Fe(1) N(4) C(16) -156.8(6) ? 12_765 . . . N(4) Fe(1) N(7) C(18) 177.5(8) ? 12_765 . . . N(7) Fe(1) N(4) C(16) -66.1(6) ? . . 12_765 12_765 N(4) Fe(1) N(7) C(18) 4.8(8) ? 12_765 . 12_765 12_765 N(7) Fe(1) N(4) C(16) 26.5(6) ? 12_765 . 12_765 12_765 N(4) Fe(1) N(10) C(20) -100.6(7) ? 12_765 . . . N(10) Fe(1) N(4) C(16) -156.8(6) ? . . 12_765 12_765 N(4) Fe(1) N(10) C(20) 86.4(7) ? 12_765 . 12_765 12_765 N(10) Fe(1) N(4) C(16) 116.9(6) ? 12_765 . 12_765 12_765 N(7) Fe(1) N(7) C(18) 93.2(8) ? . . 12_765 12_765 N(7) Fe(1) N(7) C(18) 93.2(8) ? 12_765 . . . N(7) Fe(1) N(10) C(20) 170.7(7) ? . . . . N(10) Fe(1) N(7) C(18) -88.9(8) ? . . . . N(7) Fe(1) N(10) C(20) -42(2) ? . . 12_765 12_765 N(10) Fe(1) N(7) C(18) -53.8(19) ? 12_765 . . . N(7) Fe(1) N(10) C(20) -42.2(19) ? 12_765 . . . N(10) Fe(1) N(7) C(18) -53.8(19) ? . . 12_765 12_765 N(7) Fe(1) N(10) C(20) 170.7(7) ? 12_765 . 12_765 12_765 N(10) Fe(1) N(7) C(18) -88.9(8) ? 12_765 . 12_765 12_765 N(10) Fe(1) N(10) C(20) -7.1(7) ? . . 12_765 12_765 N(10) Fe(1) N(10) C(20) -7.1(7) ? 12_765 . . . N(6) Fe(2) N(6) C(17) -102.2(8) ? . . 12_755 12_755 N(6) Fe(2) N(6) C(17) -102.2(8) ? 12_755 . . . N(6) Fe(2) N(9) C(19) -30.1(4) ? . . . . N(9) Fe(2) N(6) C(17) -9.7(8) ? . . . . N(6) Fe(2) N(9) C(19) 60.6(5) ? . . 12_755 12_755 N(9) Fe(2) N(6) C(17) 172.6(8) ? 12_755 . . . N(6) Fe(2) N(12) C(21) 76.9(16) ? . . 5_545 5_545 N(12) Fe(2) N(6) C(17) 16.5(19) ? 5_545 . . . N(6) Fe(2) N(12) C(21) -164.3(7) ? . . 16_755 16_755 N(12) Fe(2) N(6) C(17) 81.6(8) ? 16_755 . . . N(6) Fe(2) N(9) C(19) 60.6(5) ? 12_755 . . . N(9) Fe(2) N(6) C(17) 172.6(8) ? . . 12_755 12_755 N(6) Fe(2) N(9) C(19) -30.1(5) ? 12_755 . 12_755 12_755 N(9) Fe(2) N(6) C(17) -9.7(8) ? 12_755 . 12_755 12_755 N(6) Fe(2) N(12) C(21) -164.3(7) ? 12_755 . 5_545 5_545 N(12) Fe(2) N(6) C(17) 81.6(8) ? 5_545 . 12_755 12_755 N(6) Fe(2) N(12) C(21) 76.9(16) ? 12_755 . 16_755 16_755 N(12) Fe(2) N(6) C(17) 16.5(19) ? 16_755 . 12_755 12_755 N(9) Fe(2) N(9) C(19) 15(2) ? . . 12_755 12_755 N(9) Fe(2) N(9) C(19) 15(2) ? 12_755 . . . N(9) Fe(2) N(12) C(21) 103.0(7) ? . . 5_545 5_545 N(12) Fe(2) N(9) C(19) 151.8(5) ? 5_545 . . . N(9) Fe(2) N(12) C(21) -79.2(7) ? . . 16_755 16_755 N(12) Fe(2) N(9) C(19) -121.2(5) ? 16_755 . . . N(9) Fe(2) N(12) C(21) -79.2(7) ? 12_755 . 5_545 5_545 N(12) Fe(2) N(9) C(19) -121.2(5) ? 5_545 . 12_755 12_755 N(9) Fe(2) N(12) C(21) 103.0(7) ? 12_755 . 16_755 16_755 N(12) Fe(2) N(9) C(19) 151.8(5) ? 16_755 . 12_755 12_755 N(12) Fe(2) N(12) C(21) 11.7(7) ? 5_545 . 16_755 16_755 N(12) Fe(2) N(12) C(21) 11.7(7) ? 16_755 . 5_545 5_545 Ru(1) N(1) C(1) C(2) 175.1(2) ? . . . . Ru(1) N(1) C(5) C(4) -175.42(18) ? . . . . Ru(1) N(1) C(5) C(6) 4.7(2) ? . . . . C(1) N(1) C(5) C(4) 1.1(3) ? . . . . C(1) N(1) C(5) C(6) -178.7(2) ? . . . . C(5) N(1) C(1) C(2) -1.0(3) ? . . . . Ru(1) N(2) C(6) C(5) -4.7(2) ? . . . . Ru(1) N(2) C(6) C(7) 174.35(18) ? . . . . Ru(1) N(2) C(10) C(9) -172.4(2) ? . . . . C(6) N(2) C(10) C(9) 2.5(3) ? . . . . C(10) N(2) C(6) C(5) 179.8(2) ? . . . . C(10) N(2) C(6) C(7) -1.1(3) ? . . . . Ru(1) N(3) C(11) C(12) -177.6(2) ? . . . . Ru(1) N(3) C(15) C(14) 176.8(2) ? . . . . Ru(1) N(3) C(15) C(15) -1.9(2) ? . . . 12_755 C(11) N(3) C(15) C(14) -2.3(3) ? . . . . C(11) N(3) C(15) C(15) 179.0(2) ? . . . 12_755 C(15) N(3) C(11) C(12) 1.3(3) ? . . . . Fe(1) N(4) C(16) N(5) 140(2) ? . . . . C(16) N(5) C(17) N(6) 167.1(19) ? . . . . C(17) N(5) C(16) N(4) 176(3) ? . . . . Fe(2) N(6) C(17) N(5) -132.3(18) ? . . . . Fe(1) N(7) C(18) N(8) 146(2) ? . . . . C(18) N(8) C(19) N(9) 172(2) ? . . . . C(19) N(8) C(18) N(7) -171(3) ? . . . . Fe(2) N(9) C(19) N(8) -126(2) ? . . . . Fe(1) N(10) C(20) N(11) -169(2) ? . . . . C(20) N(11) C(21) N(12) -170(4) ? . . . . C(21) N(11) C(20) N(10) -177(2) ? . . . . Fe(2) N(12) C(21) N(11) 151(4) ? 5_554 . . . N(1) C(1) C(2) C(3) 0.3(4) ? . . . . C(1) C(2) C(3) C(4) 0.2(4) ? . . . . C(2) C(3) C(4) C(5) -0.1(3) ? . . . . C(3) C(4) C(5) N(1) -0.6(3) ? . . . . C(3) C(4) C(5) C(6) 179.3(2) ? . . . . N(1) C(5) C(6) N(2) -0.0(2) ? . . . . N(1) C(5) C(6) C(7) -179.0(2) ? . . . . C(4) C(5) C(6) N(2) -179.9(2) ? . . . . C(4) C(5) C(6) C(7) 1.1(3) ? . . . . N(2) C(6) C(7) C(8) -1.4(3) ? . . . . C(5) C(6) C(7) C(8) 177.6(2) ? . . . . C(6) C(7) C(8) C(9) 2.6(4) ? . . . . C(7) C(8) C(9) C(10) -1.3(4) ? . . . . C(8) C(9) C(10) N(2) -1.3(4) ? . . . . N(3) C(11) C(12) C(13) 0.1(3) ? . . . . C(11) C(12) C(13) C(14) -0.7(4) ? . . . . C(12) C(13) C(14) C(15) -0.3(4) ? . . . . C(13) C(14) C(15) N(3) 1.8(4) ? . . . . C(13) C(14) C(15) C(15) -179.6(2) ? . . . 12_755 N(3) C(15) C(15) N(3) 2.5(3) ? . . 12_755 12_755 N(3) C(15) C(15) C(14) -176.1(2) ? . . 12_755 12_755 C(14) C(15) C(15) N(3) -176.1(2) ? . . 12_755 12_755 C(14) C(15) C(15) C(14) 5.2(4) ? . . 12_755 12_755 loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N(4) C(7) 3.330(4) ? . . N(4) C(8) 3.426(4) ? . . N(5) C(4) 3.224(4) ? . . N(5) C(7) 3.480(4) ? . . N(5) C(8) 3.421(4) ? . 14_645 N(6) C(8) 3.407(3) ? . 14_645 N(7) C(14) 3.391(3) ? . 16_755 N(8) C(4) 3.199(4) ? . 3_555 N(8) C(5) 3.321(4) ? . 3_555 N(9) C(4) 3.560(3) ? . 3_555 N(9) C(7) 3.516(3) ? . 3_555 N(10) C(1) 3.545(3) ? . 12_755 N(10) C(2) 3.565(3) ? . 12_755 N(10) C(12) 3.566(3) ? . 3_555 N(11) C(11) 3.395(3) ? . 12_755 N(12) N(6) 3.088(3) ? . 16_754 N(12) N(9) 3.115(3) ? . 16_754 C(1) N(10) 3.545(3) ? . 12_755 C(1) C(20) 3.468(3) ? . 12_755 C(2) N(10) 3.565(3) ? . 12_755 C(2) C(18) 3.517(4) ? . 12_755 C(4) N(5) 3.224(4) ? . . C(4) N(8) 3.199(4) ? . 11_454 C(4) N(9) 3.560(3) ? . 11_454 C(4) C(17) 3.416(3) ? . . C(4) C(19) 3.240(4) ? . 11_454 C(5) N(8) 3.321(4) ? . 11_454 C(7) N(4) 3.330(4) ? . . C(7) N(5) 3.480(4) ? . . C(7) N(9) 3.516(3) ? . 11_454 C(7) C(16) 3.220(4) ? . . C(8) N(4) 3.426(4) ? . . C(8) N(5) 3.421(4) ? . 10_654 C(8) N(6) 3.407(3) ? . 10_654 C(8) C(17) 3.287(4) ? . 10_654 C(11) N(11) 3.395(3) ? . 12_755 C(12) N(10) 3.566(3) ? . 11_454 C(12) C(21) 3.590(4) ? . 12_755 C(14) N(7) 3.391(3) ? . 16_754 C(14) C(18) 3.377(4) ? . 16_754 C(16) C(7) 3.220(4) ? . . C(17) C(4) 3.416(3) ? . . C(17) C(8) 3.287(4) ? . 14_645 C(18) C(2) 3.517(4) ? . 12_755 C(18) C(14) 3.377(4) ? . 16_755 C(19) C(4) 3.240(4) ? . 3_555 C(20) C(1) 3.468(3) ? . 12_755 C(21) C(12) 3.590(4) ? . 12_755 N(2) H(3) 3.127 ? . 10_654 N(4) H(1) 3.348 ? . 12_755 N(4) H(2) 3.591 ? . 12_755 N(4) H(5) 3.353 ? . . N(4) H(6) 3.478 ? . . N(4) H(10) 3.430 ? . 14_655 N(4) H(12) 3.474 ? . 5_555 N(5) H(4) 2.781 ? . . N(5) H(5) 3.019 ? . . N(5) H(6) 2.850 ? . 14_645 N(5) H(7) 3.447 ? . 14_645 N(5) H(11) 2.881 ? . 5_555 N(6) H(5) 3.446 ? . 14_645 N(6) H(6) 2.963 ? . 14_645 N(7) H(2) 2.771 ? . 12_755 N(7) H(9) 3.588 ? . 3_555 N(7) H(10) 2.960 ? . 3_555 N(7) H(12) 2.895 ? . 5_555 N(7) H(12) 2.619 ? . 16_755 N(8) H(2) 3.071 ? . 12_755 N(8) H(3) 3.439 ? . 12_755 N(8) H(4) 3.288 ? . 3_555 N(8) H(9) 3.025 ? . 3_555 N(8) H(12) 3.553 ? . 16_755 N(9) H(4) 2.967 ? . 3_555 N(9) H(5) 2.908 ? . 3_555 N(9) H(7) 3.258 ? . 16_755 N(9) H(8) 3.237 ? . 16_755 N(10) H(1) 2.939 ? . 12_755 N(10) H(2) 3.012 ? . 12_755 N(10) H(6) 3.384 ? . 12_765 N(10) H(10) 2.885 ? . 3_555 N(10) H(11) 3.437 ? . 3_555 N(11) H(1) 3.268 ? . 12_755 N(11) H(7) 3.198 ? . 12_765 N(11) H(8) 3.338 ? . . N(11) H(9) 3.031 ? . 12_755 N(11) H(10) 3.550 ? . 12_755 N(11) H(11) 2.969 ? . 3_555 N(12) H(5) 3.153 ? . 7_554 N(12) H(7) 3.502 ? . . N(12) H(7) 2.879 ? . 12_765 N(12) H(8) 3.312 ? . . C(6) H(3) 3.222 ? . 10_654 C(7) H(3) 3.277 ? . 10_654 C(8) H(3) 3.254 ? . 10_654 C(8) H(4) 3.458 ? . 10_654 C(9) H(3) 3.124 ? . 10_654 C(9) H(4) 2.938 ? . 10_654 C(10) H(3) 3.037 ? . 10_654 C(10) H(4) 3.474 ? . 10_654 C(11) H(2) 3.592 ? . 10_654 C(11) H(3) 3.575 ? . 10_654 C(12) H(2) 3.217 ? . 10_654 C(16) H(1) 3.563 ? . 12_755 C(16) H(4) 3.578 ? . . C(16) H(5) 3.012 ? . . C(16) H(11) 3.195 ? . 5_555 C(16) H(12) 3.421 ? . 5_555 C(17) H(4) 3.239 ? . . C(17) H(6) 2.739 ? . 14_645 C(17) H(11) 3.166 ? . 5_555 C(18) H(2) 2.660 ? . 12_755 C(18) H(9) 3.177 ? . 3_555 C(18) H(10) 3.296 ? . 3_555 C(18) H(12) 2.994 ? . 5_555 C(18) H(12) 2.837 ? . 16_755 C(19) H(4) 2.943 ? . 3_555 C(19) H(5) 3.216 ? . 3_555 C(19) H(8) 3.561 ? . 16_755 C(20) H(1) 2.880 ? . 12_755 C(20) H(2) 3.439 ? . 12_755 C(20) H(6) 3.267 ? . 12_765 C(20) H(7) 3.215 ? . 12_765 C(20) H(10) 3.326 ? . 3_555 C(20) H(11) 3.038 ? . 3_555 C(21) H(7) 3.476 ? . . C(21) H(7) 2.745 ? . 12_765 C(21) H(8) 3.098 ? . . C(21) H(10) 3.532 ? . 12_755 H(1) N(4) 3.348 ? . 12_755 H(1) N(10) 2.939 ? . 12_755 H(1) N(11) 3.268 ? . 12_755 H(1) C(16) 3.563 ? . 12_755 H(1) C(20) 2.880 ? . 12_755 H(2) N(4) 3.591 ? . 12_755 H(2) N(7) 2.771 ? . 12_755 H(2) N(8) 3.071 ? . 12_755 H(2) N(10) 3.012 ? . 12_755 H(2) C(11) 3.592 ? . 14_645 H(2) C(12) 3.217 ? . 14_645 H(2) C(18) 2.660 ? . 12_755 H(2) C(20) 3.439 ? . 12_755 H(2) H(10) 3.062 ? . 14_645 H(3) N(2) 3.127 ? . 14_645 H(3) N(8) 3.439 ? . 12_755 H(3) C(6) 3.222 ? . 14_645 H(3) C(7) 3.277 ? . 14_645 H(3) C(8) 3.254 ? . 14_645 H(3) C(9) 3.124 ? . 14_645 H(3) C(10) 3.037 ? . 14_645 H(3) C(11) 3.575 ? . 14_645 H(3) H(8) 3.469 ? . 14_645 H(4) N(5) 2.781 ? . . H(4) N(8) 3.288 ? . 11_454 H(4) N(9) 2.967 ? . 11_454 H(4) C(8) 3.458 ? . 14_645 H(4) C(9) 2.938 ? . 14_645 H(4) C(10) 3.474 ? . 14_645 H(4) C(16) 3.578 ? . . H(4) C(17) 3.239 ? . . H(4) C(19) 2.943 ? . 11_454 H(4) H(7) 2.745 ? . 14_645 H(5) N(4) 3.353 ? . . H(5) N(5) 3.019 ? . . H(5) N(6) 3.446 ? . 10_654 H(5) N(9) 2.908 ? . 11_454 H(5) N(12) 3.153 ? . 15_455 H(5) C(16) 3.012 ? . . H(5) C(19) 3.216 ? . 11_454 H(6) N(4) 3.478 ? . . H(6) N(5) 2.850 ? . 10_654 H(6) N(6) 2.963 ? . 10_654 H(6) N(10) 3.384 ? . 12_765 H(6) C(17) 2.739 ? . 10_654 H(6) C(20) 3.267 ? . 12_765 H(6) H(10) 3.347 ? . 14_655 H(6) H(11) 2.987 ? . 14_655 H(7) N(5) 3.447 ? . 10_654 H(7) N(9) 3.258 ? . 16_754 H(7) N(11) 3.198 ? . 12_765 H(7) N(12) 3.502 ? . . H(7) N(12) 2.879 ? . 12_765 H(7) C(20) 3.215 ? . 12_765 H(7) C(21) 3.476 ? . . H(7) C(21) 2.745 ? . 12_765 H(7) H(4) 2.745 ? . 10_654 H(8) N(9) 3.237 ? . 16_754 H(8) N(11) 3.338 ? . . H(8) N(12) 3.312 ? . . H(8) C(19) 3.561 ? . 16_754 H(8) C(21) 3.098 ? . . H(8) H(3) 3.469 ? . 10_654 H(9) N(7) 3.588 ? . 11_454 H(9) N(8) 3.025 ? . 11_454 H(9) N(11) 3.031 ? . 12_755 H(9) C(18) 3.177 ? . 11_454 H(10) N(4) 3.430 ? . 10_644 H(10) N(7) 2.960 ? . 11_454 H(10) N(10) 2.885 ? . 11_454 H(10) N(11) 3.550 ? . 12_755 H(10) C(18) 3.296 ? . 11_454 H(10) C(20) 3.326 ? . 11_454 H(10) C(21) 3.532 ? . 12_755 H(10) H(2) 3.062 ? . 10_654 H(10) H(6) 3.347 ? . 10_644 H(11) N(5) 2.881 ? . 5_544 H(11) N(10) 3.437 ? . 11_454 H(11) N(11) 2.969 ? . 11_454 H(11) C(16) 3.195 ? . 5_544 H(11) C(17) 3.166 ? . 5_544 H(11) C(20) 3.038 ? . 11_454 H(11) H(6) 2.987 ? . 10_644 H(12) N(4) 3.474 ? . 5_544 H(12) N(7) 2.895 ? . 5_544 H(12) N(7) 2.619 ? . 16_754 H(12) N(8) 3.553 ? . 16_754 H(12) C(16) 3.421 ? . 5_544 H(12) C(18) 2.994 ? . 5_544 H(12) C(18) 2.837 ? . 16_754 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- rs6_100k.cif' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 802356' #TrackingRef '- rs6_100k.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; 2(C6 Mn N9), C30 H24 N6 Ru ; _chemical_formula_sum 'C42 H24 Mn2 N24 Ru' _chemical_formula_weight 1075.80 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 12.4172(7) _cell_length_b 29.0323(12) _cell_length_c 23.869(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8605(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 19231 _cell_measurement_theta_min 2.7961 _cell_measurement_theta_max 34.5621 _exptl_crystal_description polyhedron _exptl_crystal_colour pink _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.661 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4304 _exptl_absorpt_coefficient_mu 0.990 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6812 _exptl_absorpt_correction_T_max 0.8904 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 ; Oxford Diffraction diffractometer with Sapphire3 detector ; _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean 16.0328 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15412 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_av_sigmaI/netI 0.0140 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 25.05 _reflns_number_total 3450 _reflns_number_gt 3350 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2008)' _computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2008)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.010(16) _refine_ls_number_reflns 3450 _refine_ls_number_parameters 313 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0207 _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0527 _refine_ls_wR_factor_gt 0.0525 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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 Ru1 Ru 1.0000 0.5000 0.218409(7) 0.01335(7) Uani 1 2 d S . . N1 N 0.95183(14) 0.54354(6) 0.15488(8) 0.0154(4) Uani 1 1 d . . . C2 C 1.02949(16) 0.57286(7) 0.13524(10) 0.0173(5) Uani 1 1 d . . . C3 C 1.01084(17) 0.60014(8) 0.08904(11) 0.0231(5) Uani 1 1 d . . . H3 H 1.0661 0.6198 0.0754 0.028 Uiso 1 1 calc R . . C4 C 0.91185(18) 0.59899(8) 0.06245(10) 0.0257(5) Uani 1 1 d . . . H4 H 0.8985 0.6177 0.0305 0.031 Uiso 1 1 calc R . . C5 C 0.83246(18) 0.57003(8) 0.08331(11) 0.0256(5) Uani 1 1 d . . . H5 H 0.7633 0.5688 0.0664 0.031 Uiso 1 1 calc R . . C6 C 0.85649(18) 0.54299(8) 0.12931(9) 0.0199(5) Uani 1 1 d . . . H6 H 0.8023 0.5230 0.1434 0.024 Uiso 1 1 calc R . . N1' N 1.13287(12) 0.54148(6) 0.21142(8) 0.0167(4) Uani 1 1 d . . . C2' C 1.13078(17) 0.57175(8) 0.16753(10) 0.0180(5) Uani 1 1 d . . . C3' C 1.21975(17) 0.59887(8) 0.15422(11) 0.0229(5) Uani 1 1 d . . . H3' H 1.2167 0.6203 0.1242 0.027 Uiso 1 1 calc R . . C4' C 1.31322(17) 0.59383(8) 0.18584(11) 0.0255(5) Uani 1 1 d . . . H4' H 1.3760 0.6108 0.1764 0.031 Uiso 1 1 calc R . . C5' C 1.31457(17) 0.56430(8) 0.23068(11) 0.0251(5) Uani 1 1 d . . . H5' H 1.3773 0.5613 0.2532 0.030 Uiso 1 1 calc R . . C6' C 1.22271(17) 0.53892(8) 0.24268(10) 0.0211(5) Uani 1 1 d . . . H6' H 1.2233 0.5190 0.2742 0.025 Uiso 1 1 calc R . . N2 N 0.94359(14) 0.53797(6) 0.28488(9) 0.0178(4) Uani 1 1 d . . . C8 C 0.96628(17) 0.52150(8) 0.33668(10) 0.0207(5) Uani 1 1 d . . . C9 C 0.92814(19) 0.54254(8) 0.38495(10) 0.0267(5) Uani 1 1 d . . . H9 H 0.9440 0.5299 0.4207 0.032 Uiso 1 1 calc R . . C10 C 0.86719(19) 0.58185(9) 0.38049(11) 0.0286(6) Uani 1 1 d . . . H10 H 0.8410 0.5968 0.4131 0.034 Uiso 1 1 calc R . . C11 C 0.84444(19) 0.59937(8) 0.32786(10) 0.0261(5) Uani 1 1 d . . . H11 H 0.8022 0.6264 0.3239 0.031 Uiso 1 1 calc R . . C12 C 0.88395(18) 0.57699(7) 0.28124(10) 0.0209(5) Uani 1 1 d . . . H12 H 0.8688 0.5894 0.2452 0.025 Uiso 1 1 calc R . . Mn1 Mn 0.7500 0.2500 0.13488(3) 0.02492(17) Uani 1 2 d S . . Mn2 Mn 0.2500 0.2500 0.31914(2) 0.02132(15) Uani 1 2 d S . . N3 N 0.81859(18) 0.20484(8) 0.06849(10) 0.0339(6) Uani 1 1 d . . . C13 C 0.84927(19) 0.19357(9) 0.02457(11) 0.0276(6) Uani 1 1 d . . . N4 N 0.88924(15) 0.17943(7) -0.02290(9) 0.0308(5) Uani 1 1 d . . . C14 C 0.85143(18) 0.19614(8) -0.06938(11) 0.0236(5) Uani 1 1 d . . . N5 N 0.82451(17) 0.20835(8) -0.11360(10) 0.0304(5) Uani 1 1 d . . . N6 N 0.60104(18) 0.20682(7) 0.13486(12) 0.0362(6) Uani 1 1 d . . . C15 C 0.5322(2) 0.19158(9) 0.16163(12) 0.0334(6) Uani 1 1 d . . . N7 N 0.4584(2) 0.16946(8) 0.19004(12) 0.0493(7) Uani 1 1 d . . . C16 C 0.3932(2) 0.19148(8) 0.22309(12) 0.0284(5) Uani 1 1 d . . . N8 N 0.33309(17) 0.20714(7) 0.25407(10) 0.0302(5) Uani 1 1 d . . . N9 N -0.16958(18) 0.20866(7) 0.19987(10) 0.0347(5) Uani 1 1 d . . . C17 C -0.10421(19) 0.19244(8) 0.22835(12) 0.0290(6) Uani 1 1 d . . . N10 N -0.03608(19) 0.16849(8) 0.25737(11) 0.0367(5) Uani 1 1 d . . . C18 C 0.0416(2) 0.18931(9) 0.28410(12) 0.0334(6) Uani 1 1 d . . . N11 N 0.1118(2) 0.20381(9) 0.30972(11) 0.0429(6) 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 Ru1 0.01448(11) 0.01572(11) 0.00986(14) 0.000 0.000 0.00082(9) N1 0.0176(8) 0.0164(8) 0.0121(11) 0.0003(7) 0.0026(8) 0.0008(7) C2 0.0214(10) 0.0153(10) 0.0152(12) -0.0014(8) 0.0024(9) 0.0000(8) C3 0.0252(11) 0.0221(11) 0.0218(14) 0.0004(10) 0.0010(9) -0.0051(9) C4 0.0293(13) 0.0291(12) 0.0189(13) 0.0072(10) -0.0043(9) 0.0001(10) C5 0.0224(11) 0.0309(13) 0.0235(14) 0.0042(10) -0.0044(10) 0.0015(10) C6 0.0185(11) 0.0226(11) 0.0185(14) 0.0012(9) -0.0007(9) 0.0009(9) N1' 0.0198(8) 0.0162(8) 0.0141(11) -0.0049(8) 0.0003(8) 0.0016(7) C2' 0.0186(11) 0.0195(11) 0.0159(12) -0.0037(9) 0.0004(8) 0.0005(8) C3' 0.0246(11) 0.0231(11) 0.0210(14) -0.0026(10) 0.0028(9) -0.0037(9) C4' 0.0179(11) 0.0255(12) 0.0331(15) -0.0104(10) 0.0011(10) -0.0040(9) C5' 0.0190(10) 0.0272(11) 0.0290(15) -0.0095(11) -0.0034(10) 0.0026(9) C6' 0.0203(10) 0.0236(11) 0.0194(12) -0.0064(10) -0.0023(9) 0.0031(9) N2 0.0157(9) 0.0204(10) 0.0171(11) -0.0011(8) 0.0018(7) -0.0005(7) C8 0.0221(10) 0.0239(11) 0.0160(12) -0.0007(10) -0.0011(9) 0.0000(9) C9 0.0317(13) 0.0335(13) 0.0150(13) -0.0028(10) 0.0013(10) 0.0001(10) C10 0.0354(13) 0.0313(12) 0.0190(15) -0.0052(10) 0.0061(10) 0.0020(11) C11 0.0295(12) 0.0228(11) 0.0259(14) -0.0062(10) 0.0027(11) 0.0042(9) C12 0.0239(12) 0.0198(11) 0.0190(12) -0.0001(9) -0.0012(9) 0.0008(9) Mn1 0.0244(3) 0.0288(3) 0.0215(4) 0.000 0.000 0.00003(19) Mn2 0.0192(3) 0.0278(3) 0.0169(3) 0.000 0.000 -0.00143(18) N3 0.0314(12) 0.0502(14) 0.0200(14) -0.0092(10) 0.0012(9) 0.0097(10) C13 0.0200(11) 0.0303(13) 0.0326(17) 0.0024(11) -0.0052(11) 0.0025(10) N4 0.0311(10) 0.0412(12) 0.0201(13) -0.0020(10) 0.0000(9) 0.0136(9) C14 0.0192(11) 0.0249(12) 0.0268(16) -0.0050(10) 0.0034(10) 0.0027(9) N5 0.0311(12) 0.0396(13) 0.0205(12) -0.0018(9) -0.0002(9) 0.0089(9) N6 0.0286(11) 0.0340(12) 0.0460(16) -0.0106(11) 0.0072(11) -0.0058(9) C15 0.0349(14) 0.0291(12) 0.0360(17) -0.0168(12) -0.0031(13) 0.0047(11) N7 0.0665(16) 0.0310(12) 0.0503(18) -0.0103(12) 0.0340(14) -0.0066(11) C16 0.0367(13) 0.0252(11) 0.0234(13) 0.0009(11) -0.0023(12) 0.0013(10) N8 0.0340(12) 0.0356(12) 0.0211(12) -0.0015(10) -0.0004(9) 0.0061(10) N9 0.0423(12) 0.0299(11) 0.0318(14) 0.0037(10) -0.0067(11) -0.0042(9) C17 0.0328(13) 0.0288(12) 0.0255(15) 0.0028(11) 0.0015(12) -0.0077(10) N10 0.0362(11) 0.0358(12) 0.0381(14) 0.0050(11) -0.0129(11) -0.0096(10) C18 0.0358(14) 0.0363(14) 0.0282(16) 0.0105(12) 0.0013(12) -0.0096(12) N11 0.0407(14) 0.0558(16) 0.0324(15) 0.0095(11) -0.0098(11) -0.0205(12) _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 Ru1 N1' 2.0494(16) 2_765 ? Ru1 N1' 2.0494(16) . ? Ru1 N1 2.0627(19) 2_765 ? Ru1 N1 2.0627(19) . ? Ru1 N2 2.055(2) 2_765 ? Ru1 N2 2.055(2) . ? N1 C6 1.332(3) . ? N1 C2 1.369(3) . ? C2 C3 1.377(3) . ? C2 C2' 1.476(3) . ? C3 C4 1.384(3) . ? C3 H3 0.9500 . ? C4 C5 1.388(3) . ? C4 H4 0.9500 . ? C5 C6 1.382(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? N1' C6' 1.344(3) . ? N1' C2' 1.368(3) . ? C2' C3' 1.393(3) . ? C3' C4' 1.392(3) . ? C3' H3' 0.9500 . ? C4' C5' 1.372(4) . ? C4' H4' 0.9500 . ? C5' C6' 1.388(3) . ? C5' H5' 0.9500 . ? C6' H6' 0.9500 . ? N2 C12 1.356(3) . ? N2 C8 1.355(3) . ? C8 C9 1.387(3) . ? C8 C8 1.503(4) 2_765 ? C9 C10 1.373(4) . ? C9 H9 0.9500 . ? C10 C11 1.384(4) . ? C10 H10 0.9500 . ? C11 C12 1.379(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? Mn1 N9 2.201(2) 1_655 ? Mn1 N9 2.201(2) 14 ? Mn1 N3 2.226(2) . ? Mn1 N3 2.226(2) 14_655 ? Mn1 N6 2.234(2) 14_655 ? Mn1 N6 2.234(2) . ? Mn2 N11 2.190(2) . ? Mn2 N11 2.190(2) 14 ? Mn2 N5 2.212(2) 9_455 ? Mn2 N5 2.212(2) 6_655 ? Mn2 N8 2.242(2) . ? Mn2 N8 2.242(2) 14 ? N3 C13 1.163(3) . ? C13 N4 1.303(3) . ? N4 C14 1.299(3) . ? C14 N5 1.163(3) . ? N5 Mn2 2.212(2) 9_554 ? N6 C15 1.155(4) . ? C15 N7 1.309(4) . ? N7 C16 1.299(4) . ? C16 N8 1.144(3) . ? N9 C17 1.159(3) . ? N9 Mn1 2.201(2) 1_455 ? C17 N10 1.296(4) . ? N10 C18 1.305(4) . ? C18 N11 1.145(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1' Ru1 N1' 170.67(11) 2_765 . ? N1' Ru1 N1 79.26(7) 2_765 2_765 ? N1' Ru1 N1 93.83(7) . 2_765 ? N1' Ru1 N1 93.83(7) 2_765 . ? N1' Ru1 N1 79.26(7) . . ? N1 Ru1 N1 85.36(10) 2_765 . ? N1' Ru1 N2 91.26(7) 2_765 2_765 ? N1' Ru1 N2 95.95(7) . 2_765 ? N1 Ru1 N2 98.05(7) 2_765 2_765 ? N1 Ru1 N2 174.33(7) . 2_765 ? N1' Ru1 N2 95.95(7) 2_765 . ? N1' Ru1 N2 91.26(7) . . ? N1 Ru1 N2 174.33(7) 2_765 . ? N1 Ru1 N2 98.05(7) . . ? N2 Ru1 N2 78.92(11) 2_765 . ? C6 N1 C2 118.5(2) . . ? C6 N1 Ru1 125.97(15) . . ? C2 N1 Ru1 115.37(14) . . ? N1 C2 C3 120.9(2) . . ? N1 C2 C2' 114.07(19) . . ? C3 C2 C2' 125.04(19) . . ? C4 C3 C2 120.2(2) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 118.7(2) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 118.4(2) . . ? C6 C5 H5 120.8 . . ? C4 C5 H5 120.8 . . ? N1 C6 C5 123.3(2) . . ? N1 C6 H6 118.3 . . ? C5 C6 H6 118.3 . . ? C6' N1' C2' 118.45(18) . . ? C6' N1' Ru1 126.20(15) . . ? C2' N1' Ru1 115.12(14) . . ? N1' C2' C3' 121.5(2) . . ? N1' C2' C2 115.50(18) . . ? C3' C2' C2 123.0(2) . . ? C2' C3' C4' 118.6(2) . . ? C2' C3' H3' 120.7 . . ? C4' C3' H3' 120.7 . . ? C5' C4' C3' 119.9(2) . . ? C5' C4' H4' 120.0 . . ? C3' C4' H4' 120.0 . . ? C4' C5' C6' 118.9(2) . . ? C4' C5' H5' 120.6 . . ? C6' C5' H5' 120.6 . . ? N1' C6' C5' 122.6(2) . . ? N1' C6' H6' 118.7 . . ? C5' C6' H6' 118.7 . . ? C12 N2 C8 117.8(2) . . ? C12 N2 Ru1 125.78(16) . . ? C8 N2 Ru1 116.37(14) . . ? N2 C8 C9 122.1(2) . . ? N2 C8 C8 114.13(12) . 2_765 ? C9 C8 C8 123.77(14) . 2_765 ? C10 C9 C8 119.3(2) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 119.2(2) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C12 C11 C10 119.1(2) . . ? C12 C11 H11 120.4 . . ? C10 C11 H11 120.4 . . ? N2 C12 C11 122.4(2) . . ? N2 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? N9 Mn1 N9 90.37(12) 1_655 14 ? N9 Mn1 N3 90.39(8) 1_655 . ? N9 Mn1 N3 175.20(8) 14 . ? N9 Mn1 N3 175.20(8) 1_655 14_655 ? N9 Mn1 N3 90.39(8) 14 14_655 ? N3 Mn1 N3 89.23(12) . 14_655 ? N9 Mn1 N6 86.02(8) 1_655 14_655 ? N9 Mn1 N6 94.00(9) 14 14_655 ? N3 Mn1 N6 90.78(9) . 14_655 ? N3 Mn1 N6 89.21(9) 14_655 14_655 ? N9 Mn1 N6 94.00(9) 1_655 . ? N9 Mn1 N6 86.02(8) 14 . ? N3 Mn1 N6 89.21(9) . . ? N3 Mn1 N6 90.78(9) 14_655 . ? N6 Mn1 N6 179.98(17) 14_655 . ? N11 Mn2 N11 168.20(14) . 14 ? N11 Mn2 N5 93.88(9) . 9_455 ? N11 Mn2 N5 94.67(9) 14 9_455 ? N11 Mn2 N5 94.67(9) . 6_655 ? N11 Mn2 N5 93.88(9) 14 6_655 ? N5 Mn2 N5 86.97(12) 9_455 6_655 ? N11 Mn2 N8 87.11(9) . . ? N11 Mn2 N8 84.72(8) 14 . ? N5 Mn2 N8 90.39(8) 9_455 . ? N5 Mn2 N8 176.91(8) 6_655 . ? N11 Mn2 N8 84.72(8) . 14 ? N11 Mn2 N8 87.11(9) 14 14 ? N5 Mn2 N8 176.91(8) 9_455 14 ? N5 Mn2 N8 90.39(8) 6_655 14 ? N8 Mn2 N8 92.29(11) . 14 ? C13 N3 Mn1 158.9(2) . . ? N3 C13 N4 175.9(3) . . ? C13 N4 C14 119.2(2) . . ? N5 C14 N4 173.4(2) . . ? C14 N5 Mn2 161.0(2) . 9_554 ? C15 N6 Mn1 145.8(2) . . ? N6 C15 N7 173.1(3) . . ? C16 N7 C15 120.7(2) . . ? N8 C16 N7 173.9(3) . . ? C16 N8 Mn2 165.5(2) . . ? C17 N9 Mn1 162.3(2) . 1_455 ? N9 C17 N10 171.5(3) . . ? C18 N10 C17 119.7(2) . . ? N11 C18 N10 173.8(3) . . ? C18 N11 Mn2 151.3(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1' Ru1 N1 C6 8.36(19) 2_765 . . . ? N1' Ru1 N1 C6 -177.97(19) . . . . ? N1 Ru1 N1 C6 87.24(18) 2_765 . . . ? N2 Ru1 N1 C6 -88.21(18) . . . . ? N1' Ru1 N1 C2 -166.32(15) 2_765 . . . ? N1' Ru1 N1 C2 7.36(15) . . . . ? N1 Ru1 N1 C2 -87.44(15) 2_765 . . . ? N2 Ru1 N1 C2 97.12(15) . . . . ? C6 N1 C2 C3 -2.0(3) . . . . ? Ru1 N1 C2 C3 173.07(17) . . . . ? C6 N1 C2 C2' 178.26(19) . . . . ? Ru1 N1 C2 C2' -6.6(2) . . . . ? N1 C2 C3 C4 1.5(3) . . . . ? C2' C2 C3 C4 -178.9(2) . . . . ? C2 C3 C4 C5 0.1(4) . . . . ? C3 C4 C5 C6 -1.0(4) . . . . ? C2 N1 C6 C5 1.1(3) . . . . ? Ru1 N1 C6 C5 -173.43(17) . . . . ? C4 C5 C6 N1 0.4(4) . . . . ? N1 Ru1 N1' C6' -96.71(17) 2_765 . . . ? N1 Ru1 N1' C6' 178.75(18) . . . . ? N2 Ru1 N1' C6' 1.81(18) 2_765 . . . ? N2 Ru1 N1' C6' 80.80(17) . . . . ? N1 Ru1 N1' C2' 77.71(15) 2_765 . . . ? N1 Ru1 N1' C2' -6.82(14) . . . . ? N2 Ru1 N1' C2' 176.23(14) 2_765 . . . ? N2 Ru1 N1' C2' -104.78(15) . . . . ? C6' N1' C2' C3' 1.3(3) . . . . ? Ru1 N1' C2' C3' -173.56(17) . . . . ? C6' N1' C2' C2 -179.74(18) . . . . ? Ru1 N1' C2' C2 5.4(2) . . . . ? N1 C2 C2' N1' 0.8(3) . . . . ? C3 C2 C2' N1' -178.8(2) . . . . ? N1 C2 C2' C3' 179.8(2) . . . . ? C3 C2 C2' C3' 0.1(3) . . . . ? N1' C2' C3' C4' 1.6(3) . . . . ? C2 C2' C3' C4' -177.2(2) . . . . ? C2' C3' C4' C5' -3.2(3) . . . . ? C3' C4' C5' C6' 1.8(3) . . . . ? C2' N1' C6' C5' -2.8(3) . . . . ? Ru1 N1' C6' C5' 171.45(16) . . . . ? C4' C5' C6' N1' 1.3(3) . . . . ? N1' Ru1 N2 C12 -88.96(17) 2_765 . . . ? N1' Ru1 N2 C12 85.11(17) . . . . ? N1 Ru1 N2 C12 5.78(17) . . . . ? N2 Ru1 N2 C12 -179.1(2) 2_765 . . . ? N1' Ru1 N2 C8 89.24(15) 2_765 . . . ? N1' Ru1 N2 C8 -96.70(15) . . . . ? N1 Ru1 N2 C8 -176.02(15) . . . . ? N2 Ru1 N2 C8 -0.88(11) 2_765 . . . ? C12 N2 C8 C9 1.8(3) . . . . ? Ru1 N2 C8 C9 -176.58(17) . . . . ? C12 N2 C8 C8 -179.3(2) . . . 2_765 ? Ru1 N2 C8 C8 2.3(3) . . . 2_765 ? N2 C8 C9 C10 -1.3(3) . . . . ? C8 C8 C9 C10 179.9(3) 2_765 . . . ? C8 C9 C10 C11 0.5(4) . . . . ? C9 C10 C11 C12 -0.3(4) . . . . ? C8 N2 C12 C11 -1.5(3) . . . . ? Ru1 N2 C12 C11 176.70(17) . . . . ? C10 C11 C12 N2 0.7(3) . . . . ? N9 Mn1 N3 C13 -155.5(6) 1_655 . . . ? N3 Mn1 N3 C13 19.8(5) 14_655 . . . ? N6 Mn1 N3 C13 -69.4(6) 14_655 . . . ? N6 Mn1 N3 C13 110.5(6) . . . . ? N9 Mn1 N6 C15 55.1(4) 1_655 . . . ? N9 Mn1 N6 C15 -35.0(4) 14 . . . ? N3 Mn1 N6 C15 145.5(4) . . . . ? N3 Mn1 N6 C15 -125.3(4) 14_655 . . . ? N11 Mn2 N8 C16 -177.6(8) . . . . ? N11 Mn2 N8 C16 10.9(8) 14 . . . ? N5 Mn2 N8 C16 -83.7(8) 9_455 . . . ? N8 Mn2 N8 C16 97.8(8) 14 . . . ? N11 Mn2 N11 C18 -21.8(5) 14 . . . ? N5 Mn2 N11 C18 -158.2(5) 9_455 . . . ? N5 Mn2 N11 C18 114.5(5) 6_655 . . . ? N8 Mn2 N11 C18 -68.0(5) . . . . ? N8 Mn2 N11 C18 24.5(5) 14 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.372 _refine_diff_density_min -0.778 _refine_diff_density_rms 0.053