# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2030 data_lk4 _audit_creation_date 98-09-09 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common phenanthroline-molrac #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural C30H28N2O5 #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight 496.56 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection Enraf-Nonius #ActaC _computing_cell_refinement 'Enraf Nonius ' #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal_SIMPEL #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_CIFIO #ActaC _cell_length_a 9.9845(19) #ActaC _cell_length_b 11.1965(7) #ActaC _cell_length_c 13.0350(13) #ActaC _cell_angle_alpha 66.944(8) #ActaC _cell_angle_beta 86.003(13) #ActaC _cell_angle_gamma 65.861(12) #ActaC _cell_volume 1216.4(3) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 296 #ActaC _cell_measurement_reflns_used 25 #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M p_-1 #ActaC _symmetry_space_group_name_Hall -p_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description cube #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid '0.38 x 0.28 x 0.40 mm' #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.356 #ActaC _exptl_crystal_density_meas 'not determined' #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 524 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu '0.9 cm-1' #ActaC _exptl_absorpt_correction_type Gaussian #ActaC _exptl_absorpt_correction_A*_min 1.021 #ActaC _exptl_absorpt_correction_A*_max 1.041 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source MoK_ #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number '3 standards used' #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time '3600 secs' #ActaC _diffrn_standards_decay_% negligible #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 4491 #ActaC _diffrn_reflns_av_R_equivalents .009 #ActaC _diffrn_reflns_av_sigmaI/netI .035 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 11 #ActaC _diffrn_reflns_limit_k_min -12 #ActaC _diffrn_reflns_limit_k_max 13 #ActaC _diffrn_reflns_limit_l_min -15 #ActaC _diffrn_reflns_limit_l_max 15 #ActaC _diffrn_reflns_theta_min 1.71 #ActaC _diffrn_reflns_theta_max 24.96 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 60 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 56 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 4 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 10 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC C1 .6355(4) .5021(4) -.1713(3) .042(4) Uani ? ? C2 .5473(4) .4314(4) -.1652(3) .043(4) Uani ? ? C3 .5428(4) .3327(4) -.0634(3) .038(4) Uani ? ? C4 .6282(3) .3057(3) .0319(3) .030(3) Uani ? ? C5 .7146(4) .3835(3) .0166(3) .031(4) Uani ? ? C6 .8126(4) .3554(3) .1090(3) .031(4) Uani ? ? C7 .8177(4) .2526(3) .2171(3) .031(4) Uani ? ? C8 .9231(4) .2236(4) .3001(3) .044(4) Uani ? ? C9 1.0156(4) .2926(4) .2745(3) .050(5) Uani ? ? C10 1.0002(4) .3925(4) .1661(3) .050(5) Uani ? ? C11 .6329(3) .2038(3) .1440(3) .028(3) Uani ? ? C12 .7207(3) .1822(3) .2316(3) .029(3) Uani ? ? C13 .5503(3) .1075(3) .1860(3) .029(3) Uani ? ? C14 .6734(4) -.0501(3) .2217(3) .030(3) Uani ? ? C15 .6158(4) -.1633(3) .3012(3) .036(4) Uani ? ? C16 .6821(4) -.3182(4) .3106(3) .044(4) Uani ? ? C17 .6032(5) -.3930(4) .4038(3) .054(5) Uani ? ? C18 .6719(5) -.4002(4) .5111(3) .054(5) Uani ? ? C19 .7878(4) -.3379(4) .4677(3) .045(4) Uani ? ? C20 .8384(4) -.3867(4) .3719(3) .048(4) Uani ? ? C21 .6966(4) -.1778(3) .4072(3) .034(4) Uani ? ? C22 .7676(4) -.0758(3) .3290(2) .031(4) Uani ? ? C23 .6977(4) .0734(3) .3381(3) .032(4) Uani ? ? C24 .5355(4) .1152(3) .3016(3) .032(4) Uani ? ? C25 .4046(4) .1439(4) .1257(3) .040(4) Uani ? ? C26 .7233(4) .0718(4) .4528(3) .042(4) Uani ? ? C27 .7444(4) -.0697(3) .1194(3) .037(4) Uani ? ? C28 .9338(4) -.1291(4) .3410(3) .040(4) Uani ? ? C29 .9340(5) -.2192(5) .0503(3) .072(6) Uani ? ? C30 1.1464(5) -.1204(5) .2511(4) .077(6) Uani ? ? N1 .7176(3) .4826(3) -.0856(2) .040(3) Uani ? ? N2 .9011(3) .4261(3) .0855(2) .043(4) Uani ? ? O1 .4259(3) .1493(3) .34785(19) .045(3) Uani ? ? O2 .8561(3) -.1940(3) .1424(2) .066(3) Uani ? ? O3 .7017(3) .0161(3) .0256(2) .074(4) Uani ? ? O4 1.0106(3) -.2016(3) .4291(2) .065(3) Uani ? ? O5 .9868(3) -.0781(3) .2446(2) .055(3) Uani ? ? H1 .62817 .58551 -.24924 .03500 Uiso ? ? H2 .47504 .45727 -.23535 .03500 Uiso ? ? H3 .49007 .26025 -.05708 .03500 Uiso ? ? H8 .93826 .15185 .37276 .03500 Uiso ? ? H9 1.08918 .25835 .33260 .03500 Uiso ? ? H10 1.08195 .43969 .14314 .03500 Uiso ? ? H15 .49458 -.11752 .28930 .03500 Uiso ? ? H16 .66319 -.33031 .24038 .03500 Uiso ? ? H17a .61678 -.50031 .41747 .03500 Uiso ? ? H17b .47785 -.32800 .39311 .03500 Uiso ? ? H18a .71947 -.49856 .55853 .03500 Uiso ? ? H18b .57671 -.34383 .55032 .03500 Uiso ? ? H19 .86294 -.36928 .53856 .03500 Uiso ? ? H20a .90765 -.35767 .32274 .03500 Uiso ? ? H20b .87948 -.49913 .38984 .03500 Uiso ? ? H21 .63055 -.12686 .45754 .03500 Uiso ? ? H25a .33134 .25435 .09523 .03500 Uiso ? ? H25b .35738 .09064 .17857 .03500 Uiso ? ? H25c .42452 .11377 .05840 .03500 Uiso ? ? H26a .83289 .01122 .48348 .03500 Uiso ? ? H26b .66206 .02266 .51036 .03500 Uiso ? ? H26c .69215 .17284 .44881 .03500 Uiso ? ? H28a 1.04826 -.28767 .07981 .03500 Uiso ? ? H28b .92749 -.12360 -.01451 .03500 Uiso ? ? H28c .89120 -.26871 .01606 .03500 Uiso ? ? H30a 1.17313 -.10338 .17997 .03500 Uiso ? ? H30b 1.20540 -.22846 .30176 .03500 Uiso ? ? H30c 1.17594 -.06027 .28262 .03500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC C1 .053(2) .034(2) .0239(18) -.0117(19) .0026(17) -.0026(15) C2 .051(3) .041(2) .0278(19) -.013(2) -.0032(18) -.0092(17) C3 .043(2) .038(2) .0311(19) -.0169(18) .0003(17) -.0124(16) C4 .030(2) .0299(19) .0262(17) -.0090(16) .0043(15) -.0112(15) C5 .032(2) .0295(19) .0268(17) -.0103(16) .0078(15) -.0084(15) C6 .032(2) .031(2) .0323(18) -.0149(17) .0067(16) -.0139(16) C7 .034(2) .032(2) .0275(18) -.0134(16) .0041(15) -.0111(15) C8 .054(3) .046(2) .033(2) -.028(2) -.0013(19) -.0069(18) C9 .055(3) .059(3) .040(2) -.034(2) -.003(2) -.012(2) C10 .055(3) .058(3) .055(2) -.040(2) .010(2) -.024(2) C11 .0274(19) .0273(18) .0266(17) -.0094(15) .0031(15) -.0096(14) C12 .032(2) .0278(18) .0246(17) -.0127(16) .0056(15) -.0093(14) C13 .0289(19) .0295(18) .0260(17) -.0136(16) .0028(14) -.0078(15) C14 .031(2) .0279(18) .0279(17) -.0115(16) .0021(15) -.0096(15) C15 .041(2) .034(2) .0315(19) -.0200(18) .0019(17) -.0078(16) C16 .062(3) .036(2) .038(2) -.024(2) -.002(2) -.0144(17) C17 .081(3) .039(2) .045(2) -.036(2) .000(2) -.0058(19) C18 .082(3) .039(2) .039(2) -.032(2) .004(2) -.0037(18) C19 .058(3) .036(2) .034(2) -.019(2) -.0045(19) -.0052(17) C20 .056(3) .034(2) .045(2) -.013(2) .003(2) -.0127(18) C21 .041(2) .0293(19) .0283(18) -.0159(17) .0030(16) -.0080(15) C22 .036(2) .0321(19) .0213(16) -.0155(17) .0035(15) -.0072(15) C23 .037(2) .034(2) .0259(17) -.0176(17) .0037(15) -.0092(15) C24 .038(2) .0254(18) .0306(18) -.0168(17) .0101(16) -.0073(15) C25 .036(2) .037(2) .039(2) -.0152(18) -.0018(17) -.0074(17) C26 .059(3) .046(2) .0284(19) -.032(2) .0077(18) -.0118(17) C27 .043(2) .034(2) .0326(19) -.0152(18) .0018(17) -.0121(16) C28 .039(2) .039(2) .038(2) -.0153(18) .0003(17) -.0116(17) C29 .070(3) .070(3) .054(3) -.005(3) .022(2) -.030(2) C30 .041(3) .086(3) .077(3) -.023(2) .014(2) -.013(3) N1 .0445(19) .0337(17) .0318(16) -.0151(15) .0083(14) -.0059(13) N2 .051(2) .047(2) .0407(17) -.0320(17) .0095(15) -.0138(15) O1 .0433(15) .0447(15) .0437(14) -.0182(13) .0179(12) -.0156(12) O2 .066(2) .0483(17) .0450(16) .0059(15) .0157(15) -.0150(13) O3 .100(3) .0532(18) .0320(15) .0027(17) .0037(16) -.0158(13) O4 .0492(18) .075(2) .0446(16) -.0200(16) -.0125(14) -.0026(15) O5 .0344(15) .0640(18) .0472(16) -.0182(14) .0076(13) -.0071(14) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 2677 #ActaC _refine_ls_number_parameters 335 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .103 #ActaC _refine_ls_R_factor_obs .055 #ActaC _refine_ls_wR_factor_all .064 #ActaC _refine_ls_wR_factor_obs .061 #ActaC _refine_ls_goodness_of_fit_all 2.161 #ActaC _refine_ls_goodness_of_fit_obs 2.637 #ActaC _refine_ls_shift/esd_max 1.012 #ActaC _refine_ls_shift/esd_mean .068 #ActaC _refine_diff_density_min -.589 #ActaC _refine_diff_density_max .403 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min -11 _reflns_limit_k_max 13 _reflns_limit_l_min -15 _reflns_limit_l_max 15 _reflns_number_total 4219 #ActaC _reflns_number_observed 2677 #ActaC _reflns_observed_criterion refl_observed_if_F____>.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 11.924 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 1.3467 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; ? name ? institute ? department ? address ? city ? country ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?