# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2057 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-12-12 _audit_update_record ? #============================================================================== # (Publishing Staff 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 ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'Kepert, Chris ' . ; Department of Chemistry. Monash University Clayton, Victoria, Australia. ; 'Deacon, Glen ' . ; Department of Chemistry. Monash University Clayton, Victoria, Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_rupyoa # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C18 H16 N2 O8 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 590.47 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 15.746(8) _cell_length_b 8.634(4) _cell_length_c 15.837(7) _cell_angle_alpha 90.00000 _cell_angle_beta 106.42(4) _cell_angle_gamma 90.00000 _cell_volume 2065.2(17) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.899 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .7107 _cell_measurement_reflns_used 50 _cell_measurement_theta_min 11.5 _cell_measurement_theta_max 33.8 _cell_measurement_temperature 173.2 _exptl_absorpt_coefficient_mu 1.51 _exptl_crystal_description prismatic _exptl_crystal_size_max 0 _exptl_crystal_size_mid 0 _exptl_crystal_size_min 0 _exptl_crystal_size_rad ? _exptl_crystal_colour yellow _diffrn_measurement_device_type ; NICOLET ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; DIFABS, Walker and Stuart ; _exptl_absorpt_correction_T_min .689 _exptl_absorpt_correction_T_max 1 _diffrn_reflns_number 2034 _reflns_number_total 1959 _reflns_Friedel_coverage ? _reflns_number_gt 1567 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .0354 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 297 _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .0269 _refine_ls_wR_factor_ref .0345 _refine_ls_goodness_of_fit_ref 3.437 _refine_ls_number_reflns 1567 _refine_ls_number_parameters 136 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .0000 _refine_diff_density_min -.85 _refine_diff_density_max .58 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution ? _computing_structure_refinement teXsan _computing_molecular_graphics teXsan _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru ? 0 8 -1.259 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' C ? 0 72 .002991 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 64 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .005981 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .010986 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .06836(3) .06975(5) .32273(3) .0113(2) Uani ? ? 1.00000 ? ? C11 .1303(3) .2108(7) .2766(3) .019(3) Uani ? ? 1.00000 ? ? O11 .1680(3) .3010(5) .2471(3) .032(2) Uani ? ? 1.00000 ? ? C12 .0290(3) .2333(7) .3766(4) .020(3) Uani ? ? 1.00000 ? ? O12 .0056(3) .3342(5) .4111(3) .034(3) Uani ? ? 1.00000 ? ? O011 -.0065(2) -.0998(4) .3688(2) .0206(17) Uani ? ? 1.00000 ? ? O012 -.1085(2) -.1244(4) .2401(2) .0179(17) Uani ? ? 1.00000 ? ? C011 -.0710(3) -.1675(6) .3169(3) .015(3) Uani ? ? 1.00000 ? ? C012 -.1058(4) -.3112(7) .3486(4) .026(3) Uani ? ? 1.00000 ? ? N101 .1748(3) -.0057(5) .4378(3) .0136(17) Uani ? ? 1.00000 ? ? C102 .2556(3) -.0478(6) .4317(3) .017(3) Uani ? ? 1.00000 ? ? C103 .3244(3) -.0875(7) .5026(4) .023(3) Uani ? ? 1.00000 ? ? C104 .3122(4) -.0848(7) .5853(4) .028(3) Uani ? ? 1.00000 ? ? C105 .2302(4) -.0428(7) .5933(3) .025(3) Uani ? ? 1.00000 ? ? C106 .1646(4) -.0044(7) .5204(3) .020(3) Uani ? ? 1.00000 ? ? H012a -.10020 -.39620 .31240 .03080 Uiso ? ? 1.00000 ? ? H012b -.07280 -.33140 .40770 .03080 Uiso ? ? 1.00000 ? ? H012c -.16640 -.29690 .34560 .03080 Uiso ? ? 1.00000 ? ? H102 .26500 -.04990 .37500 .02110 Uiso ? ? 1.00000 ? ? H103 .37990 -.11660 .49490 .02710 Uiso ? ? 1.00000 ? ? H104 .35910 -.11130 .63570 .03320 Uiso ? ? 1.00000 ? ? H105 .21990 -.04070 .64960 .03000 Uiso ? ? 1.00000 ? ? H106 .10870 .02480 .52720 .02370 Uiso ? ? 1.00000 ? ? 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 Ru1 .0116(2) .0114(2) .0110(2) -.0006(2) .00330(10) -.0012(2) C11 .018(3) .022(3) .017(3) .002(3) .003(2) .000(3) O11 .029(2) .032(3) .036(2) -.015(2) .013(2) .006(2) C12 .014(3) .023(3) .019(3) .000(2) .000(2) -.003(3) O12 .034(3) .031(3) .036(3) .008(2) .009(2) -.016(2) O011 .024(2) .022(2) .015(2) -.008(2) .004(2) .003(2) O012 .020(2) .014(2) .017(2) -.005(2) .001(2) .005(2) C011 .014(3) .018(3) .014(3) .003(2) .006(2) .002(2) C012 .030(3) .024(3) .022(3) -.005(3) .006(3) .006(3) N101 .017(2) .008(2) .016(2) -.005(2) .005(2) -.005(2) C102 .017(3) .015(3) .022(3) -.002(2) .009(2) -.002(2) C103 .014(3) .022(3) .031(3) -.001(3) .005(2) .001(3) C104 .029(3) .021(3) .025(3) -.003(3) -.005(3) .003(3) C105 .033(3) .027(4) .014(3) -.002(3) .004(2) .001(3) C106 .025(3) .018(3) .019(3) -.003(2) .009(2) -.002(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 C11 . . 1.836(6) ? Ru1 C12 . . 1.845(6) ? Ru1 O011 . . 2.133(4) ? Ru1 N101 . . 2.197(4) ? Ru1 Ru1 . 2 2.6716(11) ? Ru1 O012 . 2 2.134(4) ? C11 O11 . . 1.155(8) ? C12 O12 . . 1.143(8) ? O011 C011 . . 1.256(5) ? O012 C011 . . 1.249(5) ? C011 C012 . . 1.499(8) ? C012 H012a . . .951(6) ? C012 H012b . . .949(6) ? C012 H012c . . .950(6) ? N101 C102 . . 1.353(7) ? N101 C106 . . 1.362(7) ? C102 C103 . . 1.365(6) ? C102 H102 . . .951(5) ? C103 C104 . . 1.377(9) ? C103 H103 . . .950(5) ? C104 C105 . . 1.381(9) ? C104 H104 . . .950(5) ? C105 C106 . . 1.355(7) ? C105 H105 . . .950(5) ? C106 H106 . . .951(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 Ru1 C12 . . . 87.8(3) ? C11 Ru1 O011 . . . 176.64(16) ? C11 Ru1 N101 . . . 99.22(18) ? C11 Ru1 Ru1 . . 2 92.64(13) ? C11 Ru1 O012 . . 2 94.3(2) ? C12 Ru1 O011 . . . 94.4(2) ? C12 Ru1 N101 . . . 96.9(2) ? C12 Ru1 Ru1 . . 2 96.00(15) ? C12 Ru1 O012 . . 2 177.49(18) ? O011 Ru1 N101 . . . 83.02(15) ? O011 Ru1 Ru1 . . 2 84.63(8) ? O011 Ru1 O012 . . 2 83.43(14) ? N101 Ru1 Ru1 . . 2 162.74(12) ? N101 Ru1 O012 . . 2 84.08(15) ? Ru1 Ru1 O012 2 . 2 82.57(8) ? Ru1 C11 O11 . . . 178.9(5) ? Ru1 C12 O12 . . . 179.0(4) ? Ru1 O011 C011 . . . 121.2(3) ? C011 O012 Ru1 . . 2 124.6(3) ? O011 C011 O012 . . . 124.8(5) ? O011 C011 C012 . . . 118.1(4) ? O012 C011 C012 . . . 117.1(4) ? C011 C012 H012a . . . 109.4(6) ? C011 C012 H012b . . . 109.4(5) ? C011 C012 H012c . . . 109.4(5) ? H012a C012 H012b . . . 109.5(6) ? H012a C012 H012c . . . 109.5(6) ? H012b C012 H012c . . . 109.6(7) ? Ru1 N101 C102 . . . 122.2(4) ? Ru1 N101 C106 . . . 121.6(4) ? C102 N101 C106 . . . 116.1(4) ? N101 C102 C103 . . . 123.5(5) ? N101 C102 H102 . . . 118.3(4) ? C103 C102 H102 . . . 118.2(5) ? C102 C103 C104 . . . 119.1(5) ? C102 C103 H103 . . . 120.4(6) ? C104 C103 H103 . . . 120.5(5) ? C103 C104 C105 . . . 118.5(5) ? C103 C104 H104 . . . 120.7(6) ? C105 C104 H104 . . . 120.8(6) ? C104 C105 C106 . . . 119.6(5) ? C104 C105 H105 . . . 120.2(5) ? C106 C105 H105 . . . 120.2(6) ? N101 C106 C105 . . . 123.2(6) ? N101 C106 H106 . . . 118.4(4) ? C105 C106 H106 . . . 118.4(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C11 3.311(5) . 2 ? Ru1 O11 2.991(5) . . ? Ru1 O11 4.091(5) . 2 ? Ru1 C12 3.402(6) . 2 ? Ru1 O12 4.224(5) . 2 ? Ru1 O12 2.988(5) . . ? Ru1 O011 3.259(3) . 2 ? Ru1 O012 3.196(3) . . ? Ru1 C011 2.984(5) . . ? Ru1 C011 3.023(5) . 2 ? Ru1 C012 4.375(7) . . ? Ru1 C012 4.408(7) . 2 ? Ru1 C102 3.134(4) . . ? Ru1 C106 3.134(5) . . ? Ru1 H102 3.1449(15) . . ? Ru1 H106 3.1428(15) . . ? C11 C11 3.949(7) . 2 ? C11 C12 2.962(6) . 2 ? C11 C12 2.553(8) . . ? C11 O12 3.449(8) . . ? C11 O12 3.310(6) . 2 ? C11 O011 3.968(7) . . ? C11 O011 3.709(6) . 2 ? C11 O012 2.918(7) . 2 ? C11 C011 3.599(8) . 2 ? C11 C012 3.991(8) . 5 ? C11 N101 3.081(7) . . ? C11 C102 3.489(7) . . ? C11 C104 3.861(8) . '7 556' ? C11 C105 3.948(8) . '4 554' ? C11 C105 3.838(8) . '7 556' ? C11 C106 4.180(7) . . ? C11 H012a 3.653(6) . '2 565' ? C11 H012c 3.077(5) . 5 ? C11 H102 3.872(6) . 6 ? C11 H102 3.182(5) . . ? C11 H104 3.713(6) . '7 556' ? C11 H105 3.130(6) . '4 554' ? C11 H105 3.672(6) . '7 556' ? O11 C12 3.446(8) . . ? O11 C12 3.220(6) . 2 ? O11 O12 3.156(6) . 2 ? O11 O12 4.138(8) . . ? O11 O011 4.379(5) . 2 ? O11 O012 3.610(6) . 5 ? O11 O012 3.810(6) . 2 ? O11 C011 4.341(7) . 2 ? O11 C011 3.952(7) . 5 ? O11 C012 3.602(7) . 5 ? O11 C012 3.692(7) . '2 565' ? O11 N101 3.995(7) . . ? O11 C102 4.152(7) . . ? O11 C102 3.619(7) . 6 ? O11 C103 4.104(8) . 6 ? O11 C104 3.561(8) . '7 556' ? O11 C104 4.301(9) . '4 554' ? O11 C105 3.321(7) . '7 556' ? O11 C105 3.635(8) . '4 554' ? O11 C106 4.398(7) . '4 554' ? O11 C106 4.255(6) . '7 556' ? O11 H012a 3.893(5) . 5 ? O11 H012a 2.880(4) . '2 565' ? O11 H012c 2.765(4) . 5 ? O11 H012c 3.767(5) . '2 565' ? O11 H102 2.768(5) . 6 ? O11 H102 3.724(4) . . ? O11 H103 3.759(5) . 6 ? O11 H104 3.355(5) . '7 556' ? O11 H105 2.969(5) . '4 554' ? O11 H105 2.906(4) . '7 556' ? C12 C12 3.853(9) . 2 ? C12 O011 2.926(7) . . ? C12 O011 4.303(8) . '3 556' ? C12 O012 3.979(7) . 2 ? C12 O012 4.031(6) . . ? C12 C011 3.809(8) . . ? C12 C012 4.228(9) . '3 556' ? C12 C012 4.431(9) . '1 565' ? C12 N101 3.035(7) . . ? C12 C102 4.198(7) . . ? C12 C103 3.980(8) . '7 556' ? C12 C104 3.870(8) . '7 556' ? C12 C106 4.321(9) . '3 556' ? C12 C106 3.348(8) . . ? C12 H012a 3.773(6) . '1 565' ? C12 H012b 3.396(6) . '3 556' ? C12 H103 3.937(6) . '7 556' ? C12 H103 3.632(6) . '5 455' ? C12 H104 3.740(6) . '7 556' ? C12 H106 3.722(6) . '3 556' ? C12 H106 2.968(6) . . ? O12 O12 4.054(7) . '3 566' ? O12 O011 4.027(6) . '3 556' ? O12 O011 3.802(6) . . ? O12 C011 4.380(7) . '3 556' ? O12 C012 3.690(7) . '3 556' ? O12 C012 3.528(7) . '1 565' ? O12 N101 3.905(6) . . ? O12 C102 4.167(7) . '5 455' ? O12 C102 4.295(6) . '7 556' ? O12 C103 3.610(8) . '5 455' ? O12 C103 3.428(7) . '7 556' ? O12 C104 3.581(8) . '7 556' ? O12 C106 3.919(7) . . ? O12 C106 4.256(8) . '3 556' ? O12 H012a 3.027(4) . '1 565' ? O12 H012b 2.764(5) . '3 556' ? O12 H012b 3.135(5) . '1 565' ? O12 H012c 3.981(4) . '3 556' ? O12 H102 3.802(5) . '5 455' ? O12 H103 2.710(5) . '5 455' ? O12 H103 3.146(4) . '7 556' ? O12 H104 3.421(5) . '7 556' ? O12 H106 3.847(5) . '3 556' ? O12 H106 3.386(4) . . ? O011 O011 3.826(5) . 2 ? O011 O012 2.840(5) . 2 ? O011 O012 2.220(4) . . ? O011 C011 3.537(6) . 2 ? O011 C012 2.366(7) . . ? O011 N101 2.871(5) . . ? O011 C102 3.988(6) . . ? O011 C103 4.044(6) . '7 546' ? O011 C104 4.006(7) . '7 546' ? O011 C105 3.934(8) . '3 556' ? O011 C105 4.391(6) . . ? O011 C106 3.169(6) . . ? O011 C106 3.543(7) . '3 556' ? O011 H012a 2.963(3) . . ? O011 H012b 2.415(4) . . ? O011 H012c 2.974(3) . . ? O011 H103 3.492(3) . '7 546' ? O011 H104 3.422(4) . '7 546' ? O011 H105 3.506(4) . '3 556' ? O011 H106 2.858(3) . . ? O011 H106 2.687(4) . '3 556' ? O012 O012 3.342(5) . 2 ? O012 C011 3.222(6) . 2 ? O012 C012 2.348(7) . . ? O012 C012 4.317(8) . 2 ? O012 N101 2.901(5) . 2 ? O012 C102 3.105(5) . 2 ? O012 C103 4.382(7) . '8 444' ? O012 C103 4.364(6) . 2 ? O012 C104 3.485(7) . '8 444' ? O012 C105 4.096(6) . '8 444' ? O012 C105 3.947(7) . '3 556' ? O012 C106 4.100(6) . 2 ? O012 C106 4.278(7) . '3 556' ? O012 H012a 2.598(4) . . ? O012 H012b 3.116(3) . . ? O012 H012c 2.589(4) . . ? O012 H102 2.696(3) . 2 ? O012 H104 2.779(3) . '8 444' ? O012 H105 3.145(4) . '3 556' ? O012 H105 3.940(3) . '8 444' ? O012 H106 3.785(4) . '3 556' ? C011 C011 3.488(8) . 2 ? C011 N101 4.051(6) . . ? C011 N101 4.143(6) . 2 ? C011 C102 4.307(6) . 2 ? C011 C104 4.195(7) . '8 444' ? C011 C105 3.690(8) . '3 556' ? C011 C106 3.628(8) . '3 556' ? C011 C106 4.401(7) . . ? C011 H012a 2.024(5) . . ? C011 H012b 2.023(5) . . ? C011 H012c 2.024(5) . . ? C011 H102 3.788(4) . 2 ? C011 H104 3.732(5) . '7 546' ? C011 H104 3.363(5) . '8 444' ? C011 H105 3.117(5) . '3 556' ? C011 H106 2.966(5) . '3 556' ? C012 C102 3.506(9) . '5 445' ? C012 C103 3.790(9) . '5 445' ? C012 C104 4.101(9) . '8 444' ? C012 C105 3.879(9) . '3 556' ? C012 C105 4.325(7) . '8 444' ? C012 C106 3.698(9) . '3 556' ? C012 H102 3.007(7) . '5 445' ? C012 H103 3.559(6) . '5 445' ? C012 H103 3.768(6) . '7 546' ? C012 H104 3.327(6) . '8 444' ? C012 H104 3.880(7) . '7 546' ? C012 H105 3.770(6) . '8 444' ? C012 H105 3.534(6) . '3 556' ? C012 H106 3.168(6) . '3 556' ? N101 C102 4.365(7) . '7 546' ? N101 C103 2.395(6) . . ? N101 C103 3.636(8) . '7 546' ? N101 C104 3.566(8) . '7 546' ? N101 C104 2.783(7) . . ? N101 C105 2.390(6) . . ? N101 C105 4.254(8) . '7 546' ? N101 H012c 3.701(5) . 5 ? N101 H102 1.988(5) . . ? N101 H103 3.242(5) . . ? N101 H103 3.610(5) . '7 546' ? N101 H104 3.496(5) . '7 546' ? N101 H104 3.733(4) . . ? N101 H105 3.240(5) . . ? N101 H106 1.998(5) . . ? C102 C102 4.137(7) . '7 546' ? C102 C103 3.650(8) . '7 546' ? C102 C104 3.333(8) . '7 546' ? C102 C104 2.364(7) . . ? C102 C105 2.700(7) . . ? C102 C105 3.571(8) . '7 546' ? C102 C106 4.070(8) . '7 546' ? C102 C106 2.303(8) . . ? C102 H012a 3.587(5) . 5 ? C102 H012b 3.394(5) . 5 ? C102 H012c 3.001(5) . 5 ? C102 H103 3.963(5) . '7 546' ? C102 H103 2.019(4) . . ? C102 H104 3.460(5) . '7 546' ? C102 H104 3.228(4) . . ? C102 H105 3.835(5) . '7 546' ? C102 H105 3.650(5) . . ? C102 H106 3.164(5) . . ? C103 C103 3.642(8) . '7 546' ? C103 C104 3.588(8) . '7 546' ? C103 C105 2.370(9) . . ? C103 C105 3.535(8) . '7 546' ? C103 C106 3.552(9) . '7 546' ? C103 C106 2.707(8) . . ? C103 H012a 3.903(7) . 5 ? C103 H012b 3.830(5) . '7 546' ? C103 H012b 3.338(6) . 5 ? C103 H012c 3.564(6) . 5 ? C103 H102 1.999(6) . . ? C103 H104 2.033(6) . . ? C103 H105 3.234(7) . . ? C103 H105 3.956(6) . '7 546' ? C103 H106 3.984(6) . '7 546' ? C103 H106 3.657(6) . . ? C104 C104 4.035(8) . '7 546' ? C104 C105 4.209(8) . '7 546' ? C104 C106 3.983(9) . '7 546' ? C104 C106 2.364(8) . . ? C104 H012a 3.473(6) . '8 545' ? C104 H102 3.500(6) . '7 546' ? C104 H102 3.215(6) . . ? C104 H103 2.031(7) . . ? C104 H103 3.904(6) . '7 546' ? C104 H105 2.032(7) . . ? C104 H106 3.216(6) . . ? C105 H012a 3.770(5) . '8 545' ? C105 H012c 3.331(6) . '3 556' ? C105 H102 3.550(6) . '7 546' ? C105 H102 3.651(6) . . ? C105 H103 3.235(7) . . ? C105 H103 3.498(6) . '7 546' ? C105 H104 2.037(6) . . ? C105 H106 1.991(6) . . ? C106 H012b 3.567(6) . '3 556' ? C106 H012c 3.352(6) . '3 556' ? C106 H102 3.165(6) . . ? C106 H103 3.341(6) . '7 546' ? C106 H103 3.656(7) . . ? C106 H104 3.226(6) . . ? C106 H105 2.009(5) . . ? H012a H012b 1.5521(6) . . ? H012a H012c 1.5518(5) . . ? H012a H102 2.9050(10) . '5 445' ? H012a H103 3.5475(12) . '5 445' ? H012a H104 2.6892(12) . '8 444' ? H012a H105 3.2923(12) . '8 444' ? H012b H012c 1.5520(6) . . ? H012b H102 3.0988(11) . '5 445' ? H012b H103 3.0177(10) . '5 445' ? H012b H103 3.0262(14) . '7 546' ? H012b H106 2.9529(11) . '3 556' ? H012c H102 2.5376(9) . '5 445' ? H012c H103 3.5731(12) . '5 445' ? H012c H104 3.5488(14) . '8 444' ? H012c H105 3.0410(13) . '3 556' ? H012c H105 3.4154(11) . '8 444' ? H012c H106 3.0607(10) . '3 556' ? H102 H103 2.2953(8) . . ? H102 H104 3.4952(13) . '7 546' ? H102 H105 3.5250(15) . '4 554' ? H102 H105 3.5714(16) . '7 546' ? H103 H104 2.3440(10) . . ? H103 H106 3.5513(16) . '7 546' ? H104 H105 2.3446(11) . . ? H105 H106 2.2857(8) . . ? H106 H106 3.3131(17) . '3 556' ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1160 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min -17 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min -18 _reflns_limit_l_max 0 _reflns_number_observed 1567 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 173.2 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_all ? _refine_ls_shift/su_mean ? #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #===END ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_ckbenz # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C28 H20 N2 O8 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 714.61 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 28.0950(10) _cell_length_b 10.3742(4) _cell_length_c 19.3657(7) _cell_angle_alpha 90.00000 _cell_angle_beta 102.7740(10) _cell_angle_gamma 90.00000 _cell_volume 5504.7(4) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.725 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .7107 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 123 _exptl_absorpt_coefficient_mu 1.151 _exptl_crystal_description ? _exptl_crystal_size_max 0 _exptl_crystal_size_mid 0 _exptl_crystal_size_min 0 _exptl_crystal_size_rad ? _exptl_crystal_colour unknown _diffrn_measurement_device_type ; unkown ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 6859 _reflns_number_total 6859 _reflns_Friedel_coverage ? _reflns_number_gt 3875 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .0346 _refine_ls_wR_factor_ref .0265 _refine_ls_goodness_of_fit_ref 1.247 _refine_ls_number_reflns 3875 _refine_ls_number_parameters 361 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .0402 _refine_diff_density_min -0.64 _refine_diff_density_max .59 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution ? _computing_structure_refinement teXsan _computing_molecular_graphics teXsan _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru ? 0 16 -1.259 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' C ? 0 224 .002991 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 160 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 64 .010986 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 16 .005981 .002991 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .092960(10) .17375(3) .00008(2) .0156(2) Uani ? ? 1.00000 ? ? Ru2 .064780(10) .28619(3) .10896(2) .0157(2) Uani ? ? 1.00000 ? ? C11 .06470(10) .0177(4) .0110(2) .018(2) Uani ? ? 1.00000 ? ? O11 .04801(9) -.0811(3) .01870(10) .0280(18) Uani ? ? 1.00000 ? ? C12 .03770(10) .2167(4) -.0649(2) .021(2) Uani ? ? 1.00000 ? ? O12 .00340(10) .2455(3) -.10760(10) .030(2) Uani ? ? 1.00000 ? ? C21 .02960(10) .1493(4) .1300(2) .021(2) Uani ? ? 1.00000 ? ? O21 .00710(10) .0655(3) .14510(10) .0371(18) Uani ? ? 1.00000 ? ? C22 .00740(10) .3501(4) .0560(2) .019(2) Uani ? ? 1.00000 ? ? O22 -.02880(10) .3913(3) .02320(10) .030(2) Uani ? ? 1.00000 ? ? O011 .12737(9) .3532(2) -.00760(10) .019(2) Uani ? ? 1.00000 ? ? O012 .10622(8) .4470(2) .08540(10) .017(2) Uani ? ? 1.00000 ? ? C011 .12580(10) .4475(4) .0324(2) .018(2) Uani ? ? 1.00000 ? ? C012 .14900(10) .5694(4) .0145(2) .0164(18) Uani ? ? 1.00000 ? ? C013 .13840(10) .6876(4) .0413(2) .021(2) Uani ? ? 1.00000 ? ? C014 .15760(10) .8008(4) .0198(2) .027(2) Uani ? ? 1.00000 ? ? C015 .18680(10) .7956(4) -.0291(2) .032(2) Uani ? ? 1.00000 ? ? C016 .19740(10) .6783(4) -.0551(2) .028(2) Uani ? ? 1.00000 ? ? C017 .17910(10) .5658(4) -.0339(2) .0213(18) Uani ? ? 1.00000 ? ? O021 .15810(9) .1313(2) .07690(10) .019(2) Uani ? ? 1.00000 ? ? O022 .13252(8) .2172(2) .16890(10) .0192(12) Uani ? ? 1.00000 ? ? C021 .16420(10) .1634(3) .1412(2) .0160(18) Uani ? ? 1.00000 ? ? C022 .21270(10) .1366(3) .1888(2) .0170(18) Uani ? ? 1.00000 ? ? C023 .22410(10) .1885(4) .2565(2) .025(2) Uani ? ? 1.00000 ? ? C024 .26860(10) .1640(4) .3014(2) .032(2) Uani ? ? 1.00000 ? ? C025 .30280(10) .0860(4) .2784(2) .031(2) Uani ? ? 1.00000 ? ? C026 .29190(10) .0365(4) .2108(2) .026(2) Uani ? ? 1.00000 ? ? C027 .24690(10) .0597(4) .1661(2) .022(2) Uani ? ? 1.00000 ? ? N101 .13740(10) .1197(3) -.0773(2) .0199(18) Uani ? ? 1.00000 ? ? C102 .1178(2) .0680(4) -.1408(2) .031(3) Uani ? ? 1.00000 ? ? C103 .1442(2) .0525(4) -.1927(2) .041(3) Uani ? ? 1.00000 ? ? C104 .1925(2) .0903(4) -.1788(2) .039(3) Uani ? ? 1.00000 ? ? C105 .2130(2) .1404(4) -.1139(2) .032(3) Uani ? ? 1.00000 ? ? C106 .1845(2) .1545(4) -.0650(2) .024(2) Uani ? ? 1.00000 ? ? N201 .06630(10) .3942(3) .2069(2) .0204(18) Uani ? ? 1.00000 ? ? C202 .06160(10) .5221(4) .2082(2) .028(2) Uani ? ? 1.00000 ? ? C203 .0656(2) .5915(5) .2700(3) .044(3) Uani ? ? 1.00000 ? ? C204 .0742(2) .5247(5) .3334(3) .048(3) Uani ? ? 1.00000 ? ? C205 .07890(10) .3926(5) .3329(2) .036(3) Uani ? ? 1.00000 ? ? C206 .07450(10) .3314(4) .2694(2) .026(2) Uani ? ? 1.00000 ? ? H013 .11750 .69140 .07540 .02620 Uiso ? ? 1.00000 ? ? H014 .14990 .88460 .03910 .03230 Uiso ? ? 1.00000 ? ? H015 .19990 .87520 -.04440 .04190 Uiso ? ? 1.00000 ? ? H016 .21800 .67480 -.08960 .03460 Uiso ? ? 1.00000 ? ? H017 .18710 .48230 -.05270 .02680 Uiso ? ? 1.00000 ? ? H023 .19990 .24250 .27260 .02930 Uiso ? ? 1.00000 ? ? H024 .27610 .20320 .34860 .03880 Uiso ? ? 1.00000 ? ? H025 .33480 .06830 .31040 .03830 Uiso ? ? 1.00000 ? ? H026 .31580 -.01620 .19400 .03060 Uiso ? ? 1.00000 ? ? H027 .23900 .02210 .11830 .02720 Uiso ? ? 1.00000 ? ? H102 .08350 .04030 -.15080 .03490 Uiso ? ? 1.00000 ? ? H103 .12830 .01570 -.23880 .04710 Uiso ? ? 1.00000 ? ? H104 .21130 .08030 -.21510 .04310 Uiso ? ? 1.00000 ? ? H105 .24760 .16520 -.10240 .03890 Uiso ? ? 1.00000 ? ? H106 .19860 .19260 -.01870 .03020 Uiso ? ? 1.00000 ? ? H202 .05520 .56900 .16240 .03600 Uiso ? ? 1.00000 ? ? H203 .06290 .68680 .26900 .05310 Uiso ? ? 1.00000 ? ? H204 .07640 .57030 .37810 .05590 Uiso ? ? 1.00000 ? ? H205 .08530 .34330 .37740 .04210 Uiso ? ? 1.00000 ? ? H206 .07710 .23700 .26890 .03280 Uiso ? ? 1.00000 ? ? 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 Ru1 .0176(2) .0154(2) .0132(2) -.00130(10) .00220(10) -.00030(10) Ru2 .0147(2) .0185(2) .0133(2) .0006(2) .00170(10) .00010(10) C11 .016(2) .023(3) .017(2) .002(2) .006(2) -.004(2) O11 .023(2) .018(2) .043(2) -.0030(10) .007(2) .0040(10) C12 .028(3) .016(2) .019(2) -.005(2) .005(2) .002(2) O12 .028(2) .033(2) .025(2) -.0010(10) -.0030(10) .0080(10) C21 .018(2) .028(3) .016(2) .000(2) .004(2) .002(2) O21 .044(2) .033(2) .037(2) -.016(2) .015(2) .001(2) C22 .024(3) .018(2) .018(2) -.005(2) .011(2) -.002(2) O22 .017(2) .036(2) .033(2) .0060(10) -.0020(10) .0090(10) O011 .025(2) .015(2) .019(2) -.0020(10) .0100(10) -.0010(10) O012 .015(2) .018(2) .017(2) .0000(10) .0040(10) -.0010(10) C011 .011(2) .022(3) .017(2) .004(2) -.003(2) .002(2) C012 .017(2) .014(2) .013(2) -.002(2) -.008(2) .001(2) C013 .013(2) .024(3) .024(2) .001(2) .000(2) -.001(2) C014 .018(2) .014(3) .044(3) .003(2) -.005(2) -.002(2) C015 .021(2) .021(3) .050(3) -.008(2) .000(2) .009(2) C016 .024(2) .026(3) .032(3) -.009(2) .002(2) .008(2) C017 .017(2) .021(2) .025(2) -.003(2) .003(2) .001(2) O021 .019(2) .020(2) .016(2) .0010(10) .0020(10) -.0020(10) O022 .0150(10) .025(2) .0160(10) .0070(10) .0000(10) -.0010(10) C021 .018(2) .010(2) .018(2) -.005(2) .000(2) .003(2) C022 .017(2) .017(2) .015(2) -.001(2) -.001(2) .004(2) C023 .018(2) .030(3) .023(2) .008(2) -.001(2) -.002(2) C024 .022(2) .045(3) .024(3) .005(2) -.004(2) -.005(2) C025 .020(2) .038(3) .029(3) .007(2) -.005(2) .000(2) C026 .019(2) .031(3) .030(3) .006(2) .007(2) .004(2) C027 .018(2) .026(3) .020(2) .002(2) .001(2) -.001(2) N101 .028(2) .016(2) .017(2) -.001(2) .008(2) .000(2) C102 .033(3) .032(3) .028(3) -.002(2) .009(2) -.007(2) C103 .061(4) .041(3) .023(3) -.008(3) .012(3) -.016(2) C104 .059(4) .027(3) .039(3) -.003(3) .031(3) -.006(2) C105 .040(3) .022(3) .041(3) -.005(2) .024(3) -.003(2) C106 .031(3) .016(2) .027(3) -.006(2) .010(2) -.005(2) N201 .016(2) .027(2) .017(2) .002(2) .001(2) -.003(2) C202 .018(2) .033(3) .031(3) .008(2) .002(2) -.003(2) C203 .036(3) .044(3) .050(4) .011(3) .002(3) -.025(3) C204 .037(3) .077(4) .025(3) .018(3) -.001(2) -.026(3) C205 .023(3) .061(4) .021(3) .012(2) -.001(2) -.005(2) C206 .021(2) .038(3) .020(2) -.001(2) .005(2) -.003(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 2.6780(5) ? Ru1 C11 . . 1.836(4) ? Ru1 C12 . . 1.824(3) ? Ru1 O011 . . 2.118(2) ? Ru1 O021 . . 2.134(2) ? Ru1 N101 . . 2.224(4) ? Ru2 C21 . . 1.827(4) ? Ru2 C22 . . 1.833(3) ? Ru2 O012 . . 2.140(2) ? Ru2 O022 . . 2.122(2) ? Ru2 N201 . . 2.195(4) ? C11 O11 . . 1.150(5) ? C12 O12 . . 1.162(4) ? C21 O21 . . 1.150(5) ? C22 O22 . . 1.155(4) ? O011 C011 . . 1.255(5) ? O012 C011 . . 1.267(5) ? C011 C012 . . 1.498(6) ? C012 C013 . . 1.389(6) ? C012 C017 . . 1.395(5) ? C013 C014 . . 1.394(6) ? C013 H013 . . .977(4) ? C014 C015 . . 1.384(5) ? C014 H014 . . .989(4) ? C015 C016 . . 1.375(6) ? C015 H015 . . .976(4) ? C016 C017 . . 1.374(6) ? C016 H016 . . .977(4) ? C017 H017 . . .985(4) ? O021 C021 . . 1.264(4) ? O022 C021 . . 1.266(4) ? C021 C022 . . 1.493(4) ? C022 C023 . . 1.388(5) ? C022 C027 . . 1.393(5) ? C023 C024 . . 1.379(4) ? C023 H023 . . .983(4) ? C024 C025 . . 1.402(5) ? C024 H024 . . .980(4) ? C025 C026 . . 1.376(5) ? C025 H025 . . .990(3) ? C026 C027 . . 1.386(4) ? C026 H026 . . .976(4) ? C027 H027 . . .984(4) ? N101 C102 . . 1.343(5) ? N101 C106 . . 1.341(6) ? C102 C103 . . 1.384(7) ? C102 H102 . . .983(5) ? C103 C104 . . 1.381(8) ? C103 H103 . . .983(4) ? C104 C105 . . 1.364(5) ? C104 H104 . . .974(5) ? C105 C106 . . 1.376(7) ? C105 H105 . . .982(5) ? C106 H106 . . .980(4) ? N201 C202 . . 1.334(5) ? N201 C206 . . 1.349(5) ? C202 C203 . . 1.380(7) ? C202 H202 . . .993(4) ? C203 C204 . . 1.384(8) ? C203 H203 . . .991(5) ? C204 C205 . . 1.377(7) ? C204 H204 . . .976(6) ? C205 C206 . . 1.365(6) ? C205 H205 . . .984(4) ? C206 H206 . . .982(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 C11 . . . 94.75(13) ? Ru2 Ru1 C12 . . . 94.71(13) ? Ru2 Ru1 O011 . . . 83.77(6) ? Ru2 Ru1 O021 . . . 84.16(6) ? Ru2 Ru1 N101 . . . 161.46(8) ? C11 Ru1 C12 . . . 88.34(16) ? C11 Ru1 O011 . . . 177.36(12) ? C11 Ru1 O021 . . . 93.66(11) ? C11 Ru1 N101 . . . 100.18(15) ? C12 Ru1 O011 . . . 93.95(14) ? C12 Ru1 O021 . . . 177.77(15) ? C12 Ru1 N101 . . . 96.65(15) ? O011 Ru1 O021 . . . 84.03(8) ? O011 Ru1 N101 . . . 80.87(10) ? O021 Ru1 N101 . . . 83.97(10) ? Ru1 Ru2 C21 . . . 96.07(13) ? Ru1 Ru2 C22 . . . 95.37(13) ? Ru1 Ru2 O012 . . . 84.39(6) ? Ru1 Ru2 O022 . . . 84.16(6) ? Ru1 Ru2 N201 . . . 161.80(8) ? C21 Ru2 C22 . . . 87.35(16) ? C21 Ru2 O012 . . . 179.43(18) ? C21 Ru2 O022 . . . 94.58(11) ? C21 Ru2 N201 . . . 96.44(15) ? C22 Ru2 O012 . . . 92.94(13) ? C22 Ru2 O022 . . . 178.06(14) ? C22 Ru2 N201 . . . 98.37(15) ? O012 Ru2 O022 . . . 85.13(8) ? O012 Ru2 N201 . . . 83.04(10) ? O022 Ru2 N201 . . . 81.71(9) ? Ru1 C11 O11 . . . 178.4(3) ? Ru1 C12 O12 . . . 177.9(3) ? Ru2 C21 O21 . . . 177.7(4) ? Ru2 C22 O22 . . . 179.3(4) ? Ru1 O011 C011 . . . 124.3(2) ? Ru2 O012 C011 . . . 122.0(2) ? O011 C011 O012 . . . 125.3(3) ? O011 C011 C012 . . . 116.0(3) ? O012 C011 C012 . . . 118.7(3) ? C011 C012 C013 . . . 121.2(3) ? C011 C012 C017 . . . 119.5(4) ? C013 C012 C017 . . . 119.1(4) ? C012 C013 C014 . . . 120.2(4) ? C012 C013 H013 . . . 119.9(4) ? C014 C013 H013 . . . 119.9(4) ? C013 C014 C015 . . . 119.9(4) ? C013 C014 H014 . . . 119.8(4) ? C015 C014 H014 . . . 120.3(4) ? C014 C015 C016 . . . 119.6(4) ? C014 C015 H015 . . . 119.7(4) ? C016 C015 H015 . . . 120.7(4) ? C015 C016 C017 . . . 121.1(4) ? C015 C016 H016 . . . 119.5(4) ? C017 C016 H016 . . . 119.4(4) ? C012 C017 C016 . . . 120.0(4) ? C012 C017 H017 . . . 119.6(4) ? C016 C017 H017 . . . 120.4(4) ? Ru1 O021 C021 . . . 122.8(2) ? Ru2 O022 C021 . . . 123.1(2) ? O021 C021 O022 . . . 125.4(3) ? O021 C021 C022 . . . 117.8(3) ? O022 C021 C022 . . . 116.9(3) ? C021 C022 C023 . . . 120.0(3) ? C021 C022 C027 . . . 120.7(3) ? C023 C022 C027 . . . 119.3(3) ? C022 C023 C024 . . . 120.8(3) ? C022 C023 H023 . . . 119.3(3) ? C024 C023 H023 . . . 119.9(4) ? C023 C024 C025 . . . 119.7(3) ? C023 C024 H024 . . . 119.3(4) ? C025 C024 H024 . . . 121.0(3) ? C024 C025 C026 . . . 119.6(3) ? C024 C025 H025 . . . 120.0(4) ? C026 C025 H025 . . . 120.4(4) ? C025 C026 C027 . . . 120.6(3) ? C025 C026 H026 . . . 120.1(3) ? C027 C026 H026 . . . 119.3(4) ? C022 C027 C026 . . . 120.0(3) ? C022 C027 H027 . . . 119.8(3) ? C026 C027 H027 . . . 120.2(4) ? Ru1 N101 C102 . . . 122.7(3) ? Ru1 N101 C106 . . . 119.4(3) ? C102 N101 C106 . . . 117.3(4) ? N101 C102 C103 . . . 122.3(5) ? N101 C102 H102 . . . 118.9(5) ? C103 C102 H102 . . . 118.8(4) ? C102 C103 C104 . . . 119.1(4) ? C102 C103 H103 . . . 119.7(5) ? C104 C103 H103 . . . 121.1(5) ? C103 C104 C105 . . . 119.0(5) ? C103 C104 H104 . . . 119.7(4) ? C105 C104 H104 . . . 121.3(5) ? C104 C105 C106 . . . 118.9(5) ? C104 C105 H105 . . . 120.2(5) ? C106 C105 H105 . . . 120.9(4) ? N101 C106 C105 . . . 123.4(4) ? N101 C106 H106 . . . 117.0(5) ? C105 C106 H106 . . . 119.6(5) ? Ru2 N201 C202 . . . 122.7(3) ? Ru2 N201 C206 . . . 119.7(3) ? C202 N201 C206 . . . 117.5(4) ? N201 C202 C203 . . . 123.1(4) ? N201 C202 H202 . . . 118.0(4) ? C203 C202 H202 . . . 118.9(4) ? C202 C203 C204 . . . 118.2(5) ? C202 C203 H203 . . . 120.8(5) ? C204 C203 H203 . . . 121.0(5) ? C203 C204 C205 . . . 119.4(5) ? C203 C204 H204 . . . 120.6(5) ? C205 C204 H204 . . . 120.1(5) ? C204 C205 C206 . . . 118.7(4) ? C204 C205 H205 . . . 120.7(4) ? C206 C205 H205 . . . 120.7(5) ? N201 C206 C205 . . . 123.2(4) ? N201 C206 H206 . . . 118.1(4) ? C205 C206 H206 . . . 118.7(4) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published C11 Ru1 Ru2 C21 . . . . -3.63(13) ? C11 Ru1 Ru2 C22 . . . . -91.53(15) ? C11 Ru1 Ru2 O012 . . . . 176.03(11) ? C11 Ru1 Ru2 O022 . . . . 90.37(11) ? C11 Ru1 Ru2 N201 . . . . 129.6(3) ? C12 Ru1 Ru2 C21 . . . . 85.09(16) ? C12 Ru1 Ru2 C22 . . . . -2.80(18) ? C12 Ru1 Ru2 O012 . . . . -95.24(14) ? C12 Ru1 Ru2 O022 . . . . 179.09(14) ? C12 Ru1 Ru2 N201 . . . . -141.7(3) ? O011 Ru1 Ru2 C21 . . . . 178.56(11) ? O011 Ru1 Ru2 C22 . . . . 90.67(14) ? O011 Ru1 Ru2 O012 . . . . -1.77(8) ? O011 Ru1 Ru2 O022 . . . . -87.44(8) ? O011 Ru1 Ru2 N201 . . . . -48.2(3) ? O021 Ru1 Ru2 C21 . . . . -96.84(11) ? O021 Ru1 Ru2 C22 . . . . 175.27(14) ? O021 Ru1 Ru2 O012 . . . . 82.83(8) ? O021 Ru1 Ru2 O022 . . . . -2.83(8) ? O021 Ru1 Ru2 N201 . . . . 36.4(3) ? N101 Ru1 Ru2 C21 . . . . -147.3(3) ? N101 Ru1 Ru2 C22 . . . . 124.8(3) ? N101 Ru1 Ru2 O012 . . . . 32.4(3) ? N101 Ru1 Ru2 O022 . . . . -53.3(3) ? N101 Ru1 Ru2 N201 . . . . -14.1(4) ? Ru2 Ru1 C11 O11 . . . . -97(13) ? C12 Ru1 C11 O11 . . . . 168(13) ? O011 Ru1 C11 O11 . . . . -41(15) ? O021 Ru1 C11 O11 . . . . -13(13) ? N101 Ru1 C11 O11 . . . . 72(13) ? Ru2 Ru1 C12 O12 . . . . 130(*) ? C11 Ru1 C12 O12 . . . . -135(*) ? O011 Ru1 C12 O12 . . . . 46(*) ? O021 Ru1 C12 O12 . . . . 71(11) ? N101 Ru1 C12 O12 . . . . -35(*) ? Ru2 Ru1 O011 C011 . . . . -.4(2) ? C11 Ru1 O011 C011 . . . . -56(3) ? C12 Ru1 O011 C011 . . . . 93.9(3) ? O021 Ru1 O011 C011 . . . . -85.2(2) ? N101 Ru1 O011 C011 . . . . -170.0(2) ? Ru2 Ru1 O021 C021 . . . . .8(2) ? C11 Ru1 O021 C021 . . . . -93.6(3) ? C12 Ru1 O021 C021 . . . . 60(4) ? O011 Ru1 O021 C021 . . . . 85.2(2) ? N101 Ru1 O021 C021 . . . . 166.6(3) ? Ru2 Ru1 N101 C102 . . . . -159.2(2) ? Ru2 Ru1 N101 C106 . . . . 11.9(5) ? C11 Ru1 N101 C102 . . . . 57.7(3) ? C11 Ru1 N101 C106 . . . . -131.2(3) ? C12 Ru1 N101 C102 . . . . -31.8(3) ? C12 Ru1 N101 C106 . . . . 139.3(3) ? O011 Ru1 N101 C102 . . . . -124.7(3) ? O011 Ru1 N101 C106 . . . . 46.3(3) ? O021 Ru1 N101 C102 . . . . 150.4(3) ? O021 Ru1 N101 C106 . . . . -38.6(3) ? Ru1 Ru2 C21 O21 . . . . 179(7) ? C22 Ru2 C21 O21 . . . . -86(7) ? O012 Ru2 C21 O21 . . . . 35(17) ? O022 Ru2 C21 O21 . . . . 94(7) ? N201 Ru2 C21 O21 . . . . 12(7) ? Ru1 Ru2 C22 O22 . . . . -163(27) ? C21 Ru2 C22 O22 . . . . 102(27) ? O012 Ru2 C22 O22 . . . . -78(27) ? O022 Ru2 C22 O22 . . . . -87(27) ? N201 Ru2 C22 O22 . . . . 5(27) ? Ru1 Ru2 O012 C011 . . . . 4.9(2) ? C21 Ru2 O012 C011 . . . . 149(12) ? C22 Ru2 O012 C011 . . . . -90.3(2) ? O022 Ru2 O012 C011 . . . . 89.5(2) ? N201 Ru2 O012 C011 . . . . 171.7(2) ? Ru1 Ru2 O022 C021 . . . . 6.4(2) ? C21 Ru2 O022 C021 . . . . 102.0(3) ? C22 Ru2 O022 C021 . . . . -70(4) ? O012 Ru2 O022 C021 . . . . -78.5(2) ? N201 Ru2 O022 C021 . . . . -162.1(2) ? Ru1 Ru2 N201 C202 . . . . 86.1(3) ? Ru1 Ru2 N201 C206 . . . . -90.8(4) ? C21 Ru2 N201 C202 . . . . -140.8(3) ? C21 Ru2 N201 C206 . . . . 42.4(3) ? C22 Ru2 N201 C202 . . . . -52.5(3) ? C22 Ru2 N201 C206 . . . . 130.6(3) ? O012 Ru2 N201 C202 . . . . 39.4(2) ? O012 Ru2 N201 C206 . . . . -137.4(2) ? O022 Ru2 N201 C202 . . . . 125.5(3) ? O022 Ru2 N201 C206 . . . . -51.3(2) ? Ru1 O011 C011 O012 . . . . 4.6(4) ? Ru1 O011 C011 C012 . . . . -175.07(18) ? Ru2 O012 C011 O011 . . . . -7.0(4) ? Ru2 O012 C011 C012 . . . . 172.67(18) ? O011 C011 C012 C013 . . . . 162.1(3) ? O011 C011 C012 C017 . . . . -13.3(4) ? O012 C011 C012 C013 . . . . -17.6(4) ? O012 C011 C012 C017 . . . . 167.0(3) ? C011 C012 C013 C014 . . . . -175.2(3) ? C011 C012 C013 H013 . . . . 4.9(5) ? C017 C012 C013 C014 . . . . .1(4) ? C017 C012 C013 H013 . . . . -179.7(3) ? C011 C012 C017 C016 . . . . 174.7(3) ? C011 C012 C017 H017 . . . . -5.3(5) ? C013 C012 C017 C016 . . . . -.7(4) ? C013 C012 C017 H017 . . . . 179.3(3) ? C012 C013 C014 C015 . . . . .8(4) ? C012 C013 C014 H014 . . . . -180.0(3) ? H013 C013 C014 C015 . . . . -179.3(3) ? H013 C013 C014 H014 . . . . -.2(5) ? C013 C014 C015 C016 . . . . -1.2(4) ? C013 C014 C015 H015 . . . . 179.4(3) ? H014 C014 C015 C016 . . . . 179.6(3) ? H014 C014 C015 H015 . . . . .2(5) ? C014 C015 C016 C017 . . . . .6(5) ? C014 C015 C016 H016 . . . . 180.0(3) ? H015 C015 C016 C017 . . . . -180.0(3) ? H015 C015 C016 H016 . . . . -.6(5) ? C015 C016 C017 C012 . . . . .4(5) ? C015 C016 C017 H017 . . . . -179.7(3) ? H016 C016 C017 C012 . . . . -179.0(3) ? H016 C016 C017 H017 . . . . 1.0(5) ? Ru1 O021 C021 O022 . . . . 4.0(4) ? Ru1 O021 C021 C022 . . . . -175.7(2) ? Ru2 O022 C021 O021 . . . . -8.0(4) ? Ru2 O022 C021 C022 . . . . 171.7(2) ? O021 C021 C022 C023 . . . . 169.3(3) ? O021 C021 C022 C027 . . . . -10.7(5) ? O022 C021 C022 C023 . . . . -10.4(5) ? O022 C021 C022 C027 . . . . 169.6(3) ? C021 C022 C023 C024 . . . . 179.5(3) ? C021 C022 C023 H023 . . . . .2(6) ? C027 C022 C023 C024 . . . . -.5(6) ? C027 C022 C023 H023 . . . . -179.7(4) ? C021 C022 C027 C026 . . . . 179.6(3) ? C021 C022 C027 H027 . . . . -.4(6) ? C023 C022 C027 C026 . . . . -.5(6) ? C023 C022 C027 H027 . . . . 179.6(4) ? C022 C023 C024 C025 . . . . .1(6) ? C022 C023 C024 H024 . . . . 178.7(4) ? H023 C023 C024 C025 . . . . 179.4(4) ? H023 C023 C024 H024 . . . . -2.0(6) ? C023 C024 C025 C026 . . . . 1.1(6) ? C023 C024 C025 H025 . . . . 179.9(4) ? H024 C024 C025 C026 . . . . -177.4(4) ? H024 C024 C025 H025 . . . . 1.3(7) ? C024 C025 C026 C027 . . . . -2.0(6) ? C024 C025 C026 H026 . . . . 178.6(4) ? H025 C025 C026 C027 . . . . 179.2(4) ? H025 C025 C026 H026 . . . . -.2(7) ? C025 C026 C027 C022 . . . . 1.7(6) ? C025 C026 C027 H027 . . . . -178.3(4) ? H026 C026 C027 C022 . . . . -178.9(4) ? H026 C026 C027 H027 . . . . 1.1(7) ? Ru1 N101 C102 C103 . . . . 170.1(3) ? Ru1 N101 C102 H102 . . . . -9.8(5) ? C106 N101 C102 C103 . . . . -1.1(6) ? C106 N101 C102 H102 . . . . 178.9(4) ? Ru1 N101 C106 C105 . . . . -171.2(3) ? Ru1 N101 C106 H106 . . . . 8.1(5) ? C102 N101 C106 C105 . . . . .4(6) ? C102 N101 C106 H106 . . . . 179.7(4) ? N101 C102 C103 C104 . . . . .6(6) ? N101 C102 C103 H103 . . . . -178.9(4) ? H102 C102 C103 C104 . . . . -179.5(4) ? H102 C102 C103 H103 . . . . 1.1(7) ? C102 C103 C104 C105 . . . . .8(6) ? C102 C103 C104 H104 . . . . -179.6(4) ? H103 C103 C104 C105 . . . . -179.7(4) ? H103 C103 C104 H104 . . . . -.2(7) ? C103 C104 C105 C106 . . . . -1.6(6) ? C103 C104 C105 H105 . . . . 178.0(4) ? H104 C104 C105 C106 . . . . 178.9(4) ? H104 C104 C105 H105 . . . . -1.6(7) ? C104 C105 C106 N101 . . . . 1.0(6) ? C104 C105 C106 H106 . . . . -178.3(4) ? H105 C105 C106 N101 . . . . -178.5(4) ? H105 C105 C106 H106 . . . . 2.2(7) ? Ru2 N201 C202 C203 . . . . -175.8(3) ? Ru2 N201 C202 H202 . . . . 3.7(4) ? C206 N201 C202 C203 . . . . 1.2(5) ? C206 N201 C202 H202 . . . . -179.3(3) ? Ru2 N201 C206 C205 . . . . 175.9(2) ? Ru2 N201 C206 H206 . . . . -4.6(4) ? C202 N201 C206 C205 . . . . -1.1(4) ? C202 N201 C206 H206 . . . . 178.3(3) ? N201 C202 C203 C204 . . . . -1.0(7) ? N201 C202 C203 H203 . . . . 178.1(4) ? H202 C202 C203 C204 . . . . 179.6(4) ? H202 C202 C203 H203 . . . . -1.4(7) ? C202 C203 C204 C205 . . . . .6(8) ? C202 C203 C204 H204 . . . . -178.4(5) ? H203 C203 C204 C205 . . . . -178.5(5) ? H203 C203 C204 H204 . . . . 2.6(9) ? C203 C204 C205 C206 . . . . -.5(7) ? C203 C204 C205 H205 . . . . 179.5(4) ? H204 C204 C205 C206 . . . . 178.5(4) ? H204 C204 C205 H205 . . . . -1.5(7) ? C204 C205 C206 N201 . . . . .8(5) ? C204 C205 C206 H206 . . . . -178.6(4) ? H205 C205 C206 N201 . . . . -179.2(3) ? H205 C205 C206 H206 . . . . 1.4(5) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 O11 4.013(3) . 3 ? Ru1 O11 2.986(3) . . ? Ru1 O12 2.986(2) . . ? Ru1 C21 3.398(4) . . ? Ru1 O21 4.298(3) . 3 ? Ru1 O21 4.238(3) . . ? Ru1 C22 3.384(4) . . ? Ru1 O22 4.204(3) . . ? Ru1 O012 3.261(2) . . ? Ru1 C011 3.009(4) . . ? Ru1 C012 4.383(4) . . ? Ru1 C014 4.255(4) . '1 545' ? Ru1 O022 3.2435(19) . . ? Ru1 C021 3.011(3) . . ? Ru1 C022 4.403(3) . . ? Ru1 C102 3.158(4) . . ? Ru1 C106 3.111(6) . . ? Ru1 H014 3.4050(3) . '1 545' ? Ru1 H102 3.1908(4) . . ? Ru1 H106 3.0752(3) . . ? Ru1 H204 3.5158(4) . '4 564' ? Ru2 C11 3.370(4) . . ? Ru2 O11 4.175(3) . . ? Ru2 O11 4.149(2) . 3 ? Ru2 C12 3.362(4) . . ? Ru2 O12 4.188(2) . . ? Ru2 O21 2.976(3) . . ? Ru2 O22 2.988(3) . . ? Ru2 O22 4.198(3) . '3 565' ? Ru2 O011 3.229(2) . . ? Ru2 C011 3.010(4) . . ? Ru2 C012 4.415(4) . . ? Ru2 O021 3.250(3) . . ? Ru2 C021 3.007(3) . . ? Ru2 C022 4.385(3) . . ? Ru2 C202 3.125(4) . . ? Ru2 C205 4.407(4) . . ? Ru2 C206 3.094(4) . . ? Ru2 H202 3.1424(3) . . ? Ru2 H206 3.0822(4) . . ? C11 C11 3.584(4) . 3 ? C11 O11 3.160(4) . 3 ? C11 C12 2.550(6) . . ? C11 C12 4.075(5) . 3 ? C11 O12 4.025(5) . 3 ? C11 O12 3.475(4) . . ? C11 C21 3.025(6) . . ? C11 C21 3.779(5) . 3 ? C11 O21 3.355(4) . 3 ? C11 O21 3.386(5) . . ? C11 C22 3.983(6) . . ? C11 C22 4.380(5) . 3 ? C11 O22 4.378(5) . 3 ? C11 O011 3.953(5) . . ? C11 C013 3.978(5) . '1 545' ? C11 C014 3.422(5) . '1 545' ? C11 C015 4.343(5) . '1 545' ? C11 O021 2.902(4) . . ? C11 O022 3.832(4) . . ? C11 C021 3.652(4) . . ? C11 N101 3.124(5) . . ? C11 C102 3.617(6) . . ? C11 C106 4.207(7) . . ? C11 H013 3.794(4) . '1 545' ? C11 H014 2.712(3) . '1 545' ? C11 H102 3.299(4) . . ? O11 O11 3.126(4) . 3 ? O11 C12 3.470(5) . . ? O11 C12 3.087(4) . 3 ? O11 O12 4.204(4) . . ? O11 O12 3.010(4) . 3 ? O11 C21 3.282(4) . 3 ? O11 C21 3.335(5) . . ? O11 O21 3.297(4) . . ? O11 O21 3.212(3) . 3 ? O11 C22 3.363(5) . 3 ? O11 O22 3.333(4) . 3 ? O11 C013 3.451(4) . '1 545' ? O11 C014 3.309(4) . '1 545' ? O11 C015 4.392(4) . '1 545' ? O11 O021 3.762(3) . . ? O11 C021 4.392(4) . . ? O11 N101 4.021(4) . . ? O11 C102 4.296(6) . . ? O11 H013 3.105(3) . '1 545' ? O11 H014 2.824(3) . '1 545' ? O11 H102 3.847(2) . . ? C12 C21 3.894(6) . . ? C12 C21 4.304(5) . 3 ? C12 O21 3.421(5) . 3 ? C12 C22 3.001(6) . . ? C12 O22 3.330(5) . . ? C12 O22 4.164(5) . '3 565' ? C12 O011 2.889(4) . . ? C12 O012 3.925(4) . . ? C12 C011 3.653(5) . . ? C12 O021 3.957(4) . . ? C12 N101 3.035(4) . . ? C12 C102 3.327(6) . . ? C12 C106 4.175(6) . . ? C12 C202 4.405(5) . '3 565' ? C12 C203 3.988(7) . '4 564' ? C12 C204 3.608(7) . '4 564' ? C12 H102 2.953(4) . . ? C12 H202 3.625(3) . '3 565' ? C12 H203 3.586(4) . '4 564' ? C12 H204 2.795(4) . '4 564' ? O12 C21 4.201(5) . 3 ? O12 O21 3.306(4) . 3 ? O12 C22 4.339(5) . '3 565' ? O12 C22 3.327(4) . . ? O12 O22 4.106(4) . '3 565' ? O12 O22 3.246(4) . . ? O12 O011 3.761(3) . . ? O12 C011 4.410(4) . . ? O12 N101 3.904(4) . . ? O12 C102 3.879(6) . . ? O12 C202 3.372(5) . '3 565' ? O12 C203 3.716(6) . '3 565' ? O12 C203 3.656(7) . '4 564' ? O12 C204 3.457(6) . '4 564' ? O12 H013 3.646(3) . '3 565' ? O12 H102 3.336(3) . . ? O12 H202 2.601(3) . '3 565' ? O12 H203 3.340(2) . '3 565' ? O12 H203 3.281(3) . '4 564' ? O12 H204 2.861(3) . '4 564' ? C21 C22 2.527(6) . . ? C21 O22 3.431(5) . . ? C21 O012 3.967(4) . . ? C21 O021 3.971(4) . . ? C21 O022 2.909(4) . . ? C21 C021 3.742(4) . . ? C21 N201 3.009(5) . . ? C21 C202 4.178(6) . . ? C21 C205 4.141(5) . 2 ? C21 C206 4.294(5) . 2 ? C21 C206 3.308(5) . . ? C21 H102 3.833(3) . 3 ? C21 H103 3.736(3) . 4 ? C21 H205 3.780(3) . 2 ? C21 H206 2.873(4) . . ? C21 H206 4.030(4) . 2 ? O21 O21 4.169(3) . 2 ? O21 C22 3.421(5) . . ? O21 O22 4.118(4) . . ? O21 O022 3.793(4) . . ? O21 C102 3.756(6) . 3 ? O21 N201 3.866(4) . . ? O21 C205 4.241(5) . 2 ? O21 C206 4.158(5) . 2 ? O21 C206 3.870(5) . . ? O21 H102 2.796(3) . 3 ? O21 H103 3.738(2) . 4 ? O21 H205 3.839(3) . 2 ? O21 H206 3.644(3) . 2 ? O21 H206 3.270(2) . . ? C22 C22 3.762(6) . '3 565' ? C22 O22 3.212(5) . '3 565' ? C22 O011 3.836(4) . . ? C22 O012 2.889(4) . . ? C22 O012 4.272(4) . '3 565' ? C22 C011 4.302(4) . '3 565' ? C22 C011 3.601(5) . . ? C22 C012 4.384(4) . '3 565' ? C22 C013 4.132(4) . '3 565' ? C22 O022 3.955(4) . . ? C22 N201 3.058(5) . . ? C22 C202 3.494(5) . . ? C22 C204 3.911(7) . 2 ? C22 C205 3.607(5) . 2 ? C22 C206 4.150(5) . . ? C22 H013 3.876(3) . '3 565' ? C22 H202 3.160(4) . . ? C22 H204 3.704(4) . 2 ? C22 H205 3.152(3) . 2 ? O22 O22 3.026(4) . '3 565' ? O22 O011 3.797(4) . '3 565' ? O22 O012 3.762(3) . . ? O22 O012 3.154(3) . '3 565' ? O22 C011 3.176(4) . '3 565' ? O22 C011 4.347(4) . . ? O22 C012 3.319(4) . '3 565' ? O22 C013 3.164(4) . '3 565' ? O22 C014 4.053(4) . '3 565' ? O22 C017 4.296(4) . '3 565' ? O22 N201 3.949(4) . . ? O22 C202 4.136(4) . . ? O22 C204 3.581(7) . 2 ? O22 C205 3.388(5) . 2 ? O22 H013 2.913(2) . '3 565' ? O22 H202 3.530(2) . '3 565' ? O22 H202 3.664(2) . . ? O22 H204 3.166(3) . 2 ? O22 H205 2.797(3) . 2 ? O011 O012 2.240(3) . . ? O011 C012 2.338(5) . . ? O011 C013 3.591(5) . . ? O011 C016 4.110(5) . . ? O011 C017 2.750(4) . . ? O011 O021 2.846(3) . . ? O011 O022 3.671(3) . . ? O011 C021 3.454(4) . . ? O011 N101 2.817(4) . . ? O011 C102 3.895(5) . . ? O011 C105 4.134(6) . . ? O011 C106 2.975(5) . . ? O011 C203 4.311(6) . '4 564' ? O011 C204 3.359(6) . '4 564' ? O011 C205 4.061(5) . '4 564' ? O011 H013 3.895(2) . . ? O011 H017 2.454(2) . . ? O011 H105 3.688(2) . 7 ? O011 H106 2.649(2) . . ? O011 H204 2.4856(19) . '4 564' ? O011 H205 3.887(2) . '4 564' ? O012 C012 2.382(4) . . ? O012 C013 2.849(5) . . ? O012 C014 4.240(5) . . ? O012 C017 3.625(4) . . ? O012 O021 3.603(3) . . ? O012 O022 2.884(3) . . ? O012 C021 3.420(4) . . ? O012 C024 4.340(4) . 6 ? O012 C025 3.548(4) . 6 ? O012 N201 2.874(4) . . ? O012 C202 3.025(5) . . ? O012 C203 4.258(6) . . ? O012 C206 4.041(5) . . ? O012 H013 2.568(2) . . ? O012 H017 3.891(2) . . ? O012 H025 2.6311(19) . 6 ? O012 H202 2.613(2) . . ? O012 H204 3.9196(19) . '4 564' ? C011 C013 2.516(6) . . ? C011 C014 3.793(6) . . ? C011 C015 4.278(6) . . ? C011 C016 3.763(5) . . ? C011 C017 2.499(5) . . ? C011 O021 3.461(5) . . ? C011 O022 3.537(4) . . ? C011 C021 3.645(5) . . ? C011 C025 4.033(5) . 6 ? C011 N101 4.061(5) . . ? C011 C106 4.110(6) . . ? C011 N201 4.125(6) . . ? C011 C202 4.261(6) . . ? C011 C204 3.817(7) . '4 564' ? C011 C205 4.143(5) . '4 564' ? C011 H013 2.690(4) . . ? C011 H017 2.658(4) . . ? C011 H025 3.252(4) . 6 ? C011 H105 3.705(3) . 7 ? C011 H106 3.613(4) . . ? C011 H202 3.751(4) . . ? C011 H204 3.009(4) . '4 564' ? C011 H205 3.675(4) . '4 564' ? C012 C014 2.413(6) . . ? C012 C015 2.783(6) . . ? C012 C016 2.398(5) . . ? C012 C024 3.922(5) . 6 ? C012 C025 3.943(5) . 6 ? C012 C204 3.796(6) . '4 564' ? C012 C205 3.652(5) . '4 564' ? C012 H013 2.059(4) . . ? C012 H014 3.304(4) . . ? C012 H015 3.759(4) . . ? C012 H016 3.278(4) . . ? C012 H017 2.067(4) . . ? C012 H024 3.304(3) . 6 ? C012 H025 3.320(4) . 6 ? C012 H105 3.882(3) . 7 ? C012 H204 3.295(3) . '4 564' ? C012 H205 2.995(3) . '4 564' ? C013 C015 2.405(5) . . ? C013 C016 2.759(5) . . ? C013 C017 2.400(6) . . ? C013 C024 3.556(4) . 6 ? C013 C025 3.672(5) . 6 ? C013 C205 4.098(5) . '4 564' ? C013 H014 2.071(4) . . ? C013 H015 3.286(4) . . ? C013 H016 3.735(4) . . ? C013 H017 3.290(4) . . ? C013 H024 2.842(3) . 6 ? C013 H025 3.064(4) . 6 ? C013 H202 3.860(4) . . ? C013 H205 3.211(4) . '4 564' ? C014 C016 2.385(6) . . ? C014 C016 3.985(4) . '7 565' ? C014 C017 2.769(6) . . ? C014 O021 3.602(5) . '1 565' ? C014 C021 4.418(5) . '1 565' ? C014 C024 3.889(5) . 6 ? C014 C025 4.422(5) . 6 ? C014 C027 4.289(5) . '1 565' ? C014 N101 3.786(5) . '1 565' ? C014 C102 4.131(6) . '1 565' ? C014 C106 4.157(6) . '1 565' ? C014 C205 4.298(5) . '4 564' ? C014 H013 2.062(4) . . ? C014 H015 2.051(4) . . ? C014 H016 3.266(4) . . ? C014 H016 3.467(3) . '7 565' ? C014 H017 3.754(4) . . ? C014 H024 2.982(3) . 6 ? C014 H027 3.494(3) . '1 565' ? C014 H205 3.389(3) . '4 564' ? C015 C015 3.606(4) . '7 565' ? C015 C016 3.312(4) . '7 565' ? C015 C017 2.394(6) . . ? C015 C017 3.965(4) . '7 565' ? C015 O021 4.210(5) . '1 565' ? C015 C024 4.424(5) . '4 564' ? C015 N101 3.678(5) . '1 565' ? C015 C102 3.817(6) . '1 565' ? C015 C103 4.111(5) . '1 565' ? C015 C104 4.241(6) . '1 565' ? C015 C105 4.070(6) . '1 565' ? C015 C106 3.786(6) . '1 565' ? C015 C205 4.070(5) . '4 564' ? C015 H013 3.286(4) . . ? C015 H014 2.068(4) . . ? C015 H015 3.646(3) . '7 565' ? C015 H016 3.133(3) . '7 565' ? C015 H016 2.041(4) . . ? C015 H017 3.282(4) . . ? C015 H023 3.958(4) . '4 564' ? C015 H024 3.551(4) . 6 ? C015 H024 3.812(4) . '4 564' ? C015 H027 3.738(4) . '1 565' ? C015 H205 3.347(3) . '4 564' ? C016 C016 3.566(4) . '7 565' ? C016 C017 4.406(5) . '7 565' ? C016 C023 4.122(6) . '4 564' ? C016 C024 4.106(6) . '4 564' ? C016 C026 3.814(6) . 7 ? C016 C027 3.828(6) . 7 ? C016 C204 4.216(6) . '4 564' ? C016 C205 3.624(4) . '4 564' ? C016 C206 4.277(4) . '4 564' ? C016 H013 3.735(4) . . ? C016 H014 3.281(4) . . ? C016 H015 3.144(3) . '7 565' ? C016 H015 2.053(4) . . ? C016 H016 3.589(3) . '7 565' ? C016 H017 2.056(4) . . ? C016 H023 3.452(4) . '4 564' ? C016 H024 3.911(4) . 6 ? C016 H024 3.421(4) . '4 564' ? C016 H026 3.124(4) . 7 ? C016 H027 3.159(4) . 7 ? C016 H205 3.140(3) . '4 564' ? C017 C026 3.842(6) . 7 ? C017 C027 3.863(5) . 7 ? C017 C105 4.257(5) . 7 ? C017 C106 4.317(6) . . ? C017 C204 3.581(6) . '4 564' ? C017 C205 3.399(4) . '4 564' ? C017 C206 4.397(5) . '4 564' ? C017 H013 3.285(4) . . ? C017 H014 3.758(4) . . ? C017 H015 3.277(4) . . ? C017 H015 3.457(3) . '7 565' ? C017 H016 2.039(4) . . ? C017 H024 3.807(4) . 6 ? C017 H026 3.177(4) . 7 ? C017 H027 3.234(4) . 7 ? C017 H105 3.814(4) . 7 ? C017 H106 3.912(4) . . ? C017 H204 3.324(3) . '4 564' ? C017 H205 2.964(3) . '4 564' ? O021 O022 2.247(3) . . ? O021 C022 2.363(4) . . ? O021 C023 3.610(4) . . ? O021 C026 4.185(4) . . ? O021 C027 2.803(4) . . ? O021 N101 2.916(4) . . ? O021 C102 4.168(4) . . ? O021 C105 4.308(5) . . ? O021 C105 4.253(6) . 7 ? O021 C106 3.010(5) . . ? O021 H014 2.658(2) . '1 545' ? O021 H015 3.896(2) . '1 545' ? O021 H023 3.8865(19) . . ? O021 H027 2.507(2) . . ? O021 H105 3.338(2) . 7 ? O021 H106 2.461(2) . . ? O022 C022 2.353(4) . . ? O022 C023 2.767(3) . . ? O022 C024 4.143(3) . . ? O022 C025 4.262(4) . 6 ? O022 C026 4.327(4) . 6 ? O022 C027 3.616(4) . . ? O022 C103 3.838(5) . 4 ? O022 N201 2.825(4) . . ? O022 C202 3.902(4) . . ? O022 C205 4.217(5) . . ? O022 C206 3.042(4) . . ? O022 H023 2.4504(18) . . ? O022 H025 3.756(2) . 6 ? O022 H026 3.886(2) . 6 ? O022 H027 3.912(2) . . ? O022 H103 3.023(2) . 4 ? O022 H206 2.748(2) . . ? C021 C023 2.495(5) . . ? C021 C024 3.769(4) . . ? C021 C025 4.277(4) . . ? C021 C026 3.779(4) . . ? C021 C027 2.509(4) . . ? C021 N101 4.156(5) . . ? C021 C103 4.059(6) . 4 ? C021 C104 4.299(5) . 4 ? C021 C105 4.139(6) . 7 ? C021 C106 4.158(6) . . ? C021 N201 4.058(5) . . ? C021 C206 4.280(5) . . ? C021 H014 3.476(3) . '1 545' ? C021 H023 2.651(4) . . ? C021 H027 2.678(3) . . ? C021 H103 3.302(4) . 4 ? C021 H104 3.776(3) . 4 ? C021 H105 3.270(3) . 7 ? C021 H106 3.455(4) . . ? C021 H206 3.920(4) . . ? C022 C024 2.406(5) . . ? C022 C025 2.784(4) . . ? C022 C026 2.407(4) . . ? C022 C103 3.843(6) . 4 ? C022 C104 3.923(6) . 7 ? C022 C104 3.617(6) . 4 ? C022 C105 3.627(6) . 7 ? C022 H014 4.011(3) . '1 545' ? C022 H023 2.056(4) . . ? C022 H024 3.285(3) . . ? C022 H025 3.774(3) . . ? C022 H026 3.284(3) . . ? C022 H027 2.066(4) . . ? C022 H103 3.399(3) . 4 ? C022 H104 3.600(3) . 7 ? C022 H104 2.926(3) . 4 ? C022 H105 3.016(4) . 7 ? C022 H106 3.992(4) . . ? C023 C025 2.405(4) . . ? C023 C025 4.220(6) . 6 ? C023 C026 2.765(5) . . ? C023 C026 3.710(6) . 6 ? C023 C027 2.399(6) . . ? C023 C027 4.147(6) . 6 ? C023 C103 3.638(6) . 4 ? C023 C104 3.818(6) . 7 ? C023 C104 3.349(6) . 4 ? C023 C105 4.288(6) . 4 ? C023 C105 4.007(6) . 7 ? C023 H016 3.339(4) . '4 565' ? C023 H024 2.046(3) . . ? C023 H025 3.299(3) . . ? C023 H026 3.469(4) . 6 ? C023 H026 3.740(4) . . ? C023 H027 3.288(4) . . ? C023 H103 3.442(3) . 4 ? C023 H104 2.880(4) . 4 ? C023 H104 3.215(4) . 7 ? C023 H105 3.590(4) . 7 ? C024 C026 2.401(6) . . ? C024 C026 4.207(6) . 6 ? C024 C027 4.190(6) . 6 ? C024 C027 2.775(5) . . ? C024 C103 4.177(6) . 4 ? C024 C104 3.470(6) . 4 ? C024 C104 3.805(6) . 7 ? C024 C105 4.289(6) . 7 ? C024 C105 4.029(6) . 4 ? C024 H013 3.555(3) . '6 545' ? C024 H015 3.919(4) . '4 565' ? C024 H016 3.256(4) . '4 565' ? C024 H023 2.055(3) . . ? C024 H025 2.081(3) . . ? C024 H026 3.286(4) . . ? C024 H027 3.759(4) . . ? C024 H104 2.982(4) . 4 ? C024 H104 3.251(4) . 7 ? C024 H105 3.996(4) . 4 ? C025 C027 2.400(5) . . ? C025 C104 3.843(6) . 4 ? C025 C104 3.889(6) . 7 ? C025 C105 4.308(6) . 4 ? C025 C105 4.216(6) . 7 ? C025 N201 4.135(4) . '6 545' ? C025 C202 3.819(4) . '6 545' ? C025 C203 4.011(7) . '6 545' ? C025 H013 3.380(3) . '6 545' ? C025 H023 3.694(4) . '6 545' ? C025 H023 3.296(3) . . ? C025 H024 2.083(4) . . ? C025 H026 2.048(4) . . ? C025 H027 3.287(3) . . ? C025 H104 3.122(3) . 4 ? C025 H104 3.665(4) . 7 ? C025 H105 4.013(4) . 4 ? C025 H202 3.904(3) . '6 545' ? C026 C104 3.961(6) . 7 ? C026 C104 4.092(7) . 4 ? C026 C105 3.829(6) . 7 ? C026 C106 4.418(6) . 7 ? C026 N201 4.217(4) . '6 545' ? C026 C202 4.070(4) . '6 545' ? C026 C203 3.979(6) . '6 545' ? C026 C204 4.040(7) . '6 545' ? C026 C205 4.181(5) . '6 545' ? C026 C206 4.258(5) . '6 545' ? C026 H016 3.178(4) . 7 ? C026 H017 3.249(4) . 7 ? C026 H023 3.748(4) . . ? C026 H023 3.070(4) . '6 545' ? C026 H024 3.995(4) . '6 545' ? C026 H024 3.291(4) . . ? C026 H025 2.062(3) . . ? C026 H027 2.065(3) . . ? C026 H104 3.978(4) . 7 ? C026 H104 3.177(4) . 4 ? C026 H105 3.766(4) . 7 ? C027 C104 3.976(6) . 4 ? C027 C104 3.995(6) . 7 ? C027 C105 3.532(6) . 7 ? C027 C106 4.244(6) . 7 ? C027 H014 3.716(3) . '1 545' ? C027 H016 3.120(4) . 7 ? C027 H017 3.202(4) . 7 ? C027 H023 3.700(4) . '6 545' ? C027 H023 3.286(4) . . ? C027 H024 3.754(4) . '6 545' ? C027 H024 3.755(4) . . ? C027 H025 3.296(3) . . ? C027 H026 2.049(3) . . ? C027 H104 3.967(4) . 7 ? C027 H104 3.069(4) . 4 ? C027 H105 3.126(4) . 7 ? C027 H106 3.795(4) . . ? N101 C103 2.389(6) . . ? N101 C104 2.775(6) . . ? N101 C105 2.393(7) . . ? N101 C203 4.376(6) . '4 564' ? N101 C204 4.289(6) . '4 564' ? N101 H014 3.287(3) . '1 545' ? N101 H015 3.071(3) . '1 545' ? N101 H017 4.004(3) . . ? N101 H102 2.011(3) . . ? N101 H103 3.265(4) . . ? N101 H104 3.748(4) . . ? N101 H105 3.273(3) . . ? N101 H106 1.988(3) . . ? N101 H203 3.810(3) . '4 564' ? N101 H204 3.657(3) . '4 564' ? C102 C104 2.384(8) . . ? C102 C105 2.715(8) . . ? C102 C106 2.292(6) . . ? C102 C203 4.061(7) . '4 564' ? C102 C204 4.397(7) . '4 564' ? C102 H014 3.896(4) . '1 545' ? C102 H015 3.302(4) . '1 545' ? C102 H103 2.057(4) . . ? C102 H104 3.265(6) . . ? C102 H105 3.697(5) . . ? C102 H106 3.169(4) . . ? C102 H203 3.273(4) . '4 564' ? C102 H204 3.969(4) . '4 564' ? C102 H206 3.673(4) . '4 554' ? C103 C105 2.365(6) . . ? C103 C106 2.698(5) . . ? C103 C203 4.282(7) . '4 564' ? C103 C206 4.427(6) . '4 554' ? C103 H015 3.477(4) . '1 545' ? C103 H023 3.568(5) . '4 554' ? C103 H102 2.048(6) . . ? C103 H104 2.046(6) . . ? C103 H105 3.258(5) . . ? C103 H106 3.678(4) . . ? C103 H203 3.512(5) . '4 564' ? C103 H206 3.537(4) . '4 554' ? C104 C106 2.360(6) . . ? C104 H015 3.400(4) . '1 545' ? C104 H023 3.597(4) . '4 554' ? C104 H024 3.810(5) . '4 554' ? C104 H102 3.267(6) . . ? C104 H103 2.068(5) . . ? C104 H105 2.044(4) . . ? C104 H106 3.246(4) . . ? C105 H015 3.120(4) . '1 545' ? C105 H017 3.988(4) . 7 ? C105 H017 3.860(4) . . ? C105 H027 3.760(4) . 7 ? C105 H102 3.698(5) . . ? C105 H103 3.262(4) . . ? C105 H104 2.047(4) . . ? C105 H106 3.598(4) . 7 ? C105 H106 2.046(4) . . ? C106 C106 4.440(7) . 7 ? C106 H014 3.703(4) . '1 545' ? C106 H015 2.944(4) . '1 545' ? C106 H017 3.409(4) . . ? C106 H027 3.798(4) . . ? C106 H102 3.183(5) . . ? C106 H103 3.680(4) . . ? C106 H104 3.252(4) . . ? C106 H105 2.061(6) . . ? C106 H105 3.862(4) . 7 ? C106 H106 3.685(5) . 7 ? N201 C203 4.342(7) . 2 ? N201 C203 2.386(6) . . ? N201 C204 2.765(7) . . ? N201 C204 4.082(6) . 2 ? N201 C205 3.981(4) . 2 ? N201 C205 2.387(5) . . ? N201 C206 4.134(4) . 2 ? N201 H023 4.009(3) . . ? N201 H025 3.392(3) . 6 ? N201 H026 3.565(3) . 6 ? N201 H202 2.002(3) . . ? N201 H203 3.274(3) . . ? N201 H204 3.741(4) . . ? N201 H205 3.269(4) . . ? N201 H206 2.008(3) . . ? C202 C202 4.133(5) . 2 ? C202 C203 3.760(7) . 2 ? C202 C204 3.721(6) . 2 ? C202 C204 2.372(7) . . ? C202 C205 4.078(4) . 2 ? C202 C205 2.712(6) . . ? C202 C206 2.293(6) . . ? C202 C206 4.411(5) . 2 ? C202 H013 3.735(4) . . ? C202 H025 3.049(3) . 6 ? C202 H026 3.567(3) . 6 ? C202 H203 2.071(4) . . ? C202 H203 4.004(3) . 2 ? C202 H204 3.262(4) . . ? C202 H204 3.900(3) . 2 ? C202 H205 3.695(4) . . ? C202 H206 3.177(4) . . ? C203 C203 3.595(8) . 2 ? C203 C204 4.054(7) . 2 ? C203 C205 2.383(7) . . ? C203 C206 2.710(7) . . ? C203 H025 3.498(6) . 6 ? C203 H026 3.437(5) . 6 ? C203 H202 3.905(6) . 2 ? C203 H202 2.052(6) . . ? C203 H203 3.657(5) . 2 ? C203 H204 2.060(6) . . ? C203 H205 3.279(5) . . ? C203 H206 3.692(5) . . ? C204 C206 2.358(7) . . ? C204 H017 3.441(5) . '4 565' ? C204 H026 3.277(6) . 6 ? C204 H202 3.683(6) . 2 ? C204 H202 3.268(6) . . ? C204 H203 2.076(5) . . ? C204 H205 2.061(5) . . ? C204 H206 3.243(5) . . ? C205 C206 4.373(4) . 2 ? C205 H016 3.927(3) . '4 565' ? C205 H017 3.585(3) . '4 565' ? C205 H026 3.256(3) . 6 ? C205 H202 3.704(4) . . ? C205 H203 3.287(5) . . ? C205 H204 2.049(5) . . ? C205 H206 2.029(5) . . ? C206 C206 4.086(4) . 2 ? C206 H023 3.629(3) . . ? C206 H026 3.396(3) . 6 ? C206 H103 3.922(4) . 4 ? C206 H202 3.189(4) . . ? C206 H203 3.701(4) . . ? C206 H204 3.245(4) . . ? C206 H205 2.050(4) . . ? H013 H014 2.37128(7) . . ? H013 H024 3.02846(10) . 6 ? H013 H025 2.64712(6) . 6 ? H013 H202 2.96963(7) . . ? H014 H015 2.36688(6) . . ? H014 H024 3.25485(7) . 6 ? H014 H027 2.99261(7) . '1 565' ? H015 H016 3.11072(8) . '7 565' ? H015 H016 2.35453(7) . . ? H015 H017 3.62773(9) . '7 565' ? H015 H024 3.39118(8) . '4 564' ? H015 H027 3.45343(10) . '1 565' ? H015 H105 3.57413(10) . '1 565' ? H015 H106 3.33158(13) . '1 565' ? H016 H017 2.35091(7) . . ? H016 H023 2.74153(9) . '4 564' ? H016 H024 2.56175(6) . '4 564' ? H016 H026 2.61678(6) . 7 ? H016 H027 2.49757(7) . 7 ? H017 H026 2.74217(10) . 7 ? H017 H027 2.66328(7) . 7 ? H017 H105 3.50603(9) . 7 ? H017 H106 3.07836(11) . . ? H017 H204 3.15014(10) . '4 564' ? H017 H205 3.40203(9) . '4 564' ? H023 H024 2.34994(6) . . ? H023 H026 2.64681(9) . 6 ? H023 H103 3.32775(9) . 4 ? H023 H104 3.36749(13) . 4 ? H023 H104 3.47448(8) . 7 ? H023 H206 3.43541(12) . . ? H024 H025 2.40106(6) . . ? H024 H027 3.41411(12) . 6 ? H024 H104 3.53455(10) . 4 ? H024 H104 3.50121(9) . 7 ? H025 H026 2.36698(7) . . ? H025 H202 3.01803(11) . '6 545' ? H026 H027 2.35878(6) . . ? H027 H105 3.28807(12) . 7 ? H027 H106 3.18186(8) . . ? H102 H103 2.34566(6) . . ? H102 H203 3.21946(10) . '4 564' ? H102 H206 3.25618(10) . '4 554' ? H103 H104 2.37154(8) . . ? H103 H203 3.61207(11) . '4 564' ? H103 H206 3.00979(9) . '4 554' ? H104 H105 2.36536(7) . . ? H105 H106 2.89711(7) . 7 ? H105 H106 2.36434(6) . . ? H106 H106 3.05932(9) . 7 ? H202 H203 2.36738(7) . . ? H202 H204 3.60597(13) . 2 ? H203 H203 3.44718(12) . 2 ? H203 H204 2.39042(7) . . ? H204 H205 2.36854(9) . . ? H205 H206 2.33882(7) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2832 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 37 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min -25 _reflns_limit_l_max 25 _reflns_number_observed 3875 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 123 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_all ? _refine_ls_shift/su_mean ? #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #===END data_ck387 _audit_creation_date 97-07-08 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical 'C20 H20 N2 O8 Ru2' #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C20 H20 N2 O8 Ru2' #ActaC _chemical_formula_weight 618.53 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf Nonius Software' #ActaC _computing_cell_refinement 'Enraf Nonius Software' #ActaC _computing_data_reduction xtal_ADDREF_ABSORB_SORTRF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 11.063(7) #ActaC _cell_length_b 15.445(5) #ActaC _cell_length_c 15.110(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 111.57(4) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2401(2) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 10 #ActaC _cell_measurement_theta_min 14.9 #ActaC _cell_measurement_theta_max 16.0 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21_1 #ActaC _symmetry_space_group_name_Hall p_2yb #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,-z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour yellow #ActaC _exptl_crystal_size_max 0.85 #ActaC _exptl_crystal_size_mid 0.50 #ActaC _exptl_crystal_size_min 0.20 #ActaC _exptl_crystal_density_diffrn 1.711 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1224 #ActaC _exptl_absorpt_process_details 'XTAL absorb' _exptl_absorpt_coefficient_mu 1.3 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.69 #ActaC _exptl_absorpt_correction_T_max 0.81 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector single_counter #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 10 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 60 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 7 -4 -7 7 4 -7 -7 -4 7 -7 4 7 4 5 6 -4 -5 -6 4 -5 6 -4 5 -6 0 12 0 0 -12 0 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 13.54 _diffrn_reflns_number 8760 #ActaC _diffrn_reflns_av_R_equivalents 0.0935 #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min -13 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 18 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 17 #ActaC _diffrn_reflns_theta_min 1.45 #ActaC _diffrn_reflns_theta_max 25.00 #ActaC _diffrn_reflns_reduction_process ? #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 Ru ? 0 8 -1.42 .836 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 C ? 0 80 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 80 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 32 .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 Ru11 .86389(12) .00000 .60243(10) .0414(6) Uani ? ? Ru12 .60425(12) -.01235(10) .53160(10) .0426(6) Uani ? ? Ru21 .60407(13) -.18815(10) 1.02619(10) .0426(6) Uani ? ? Ru22 .86128(12) -.16172(10) 1.09149(10) .0401(6) Uani ? ? C111 .8725(16) .0875(13) .5286(12) .053(10) Uani ? ? O111 .8784(14) .1473(10) .4796(12) .083(10) Uani ? ? C112 .8635(14) .0771(12) .6900(13) .047(9) Uani ? ? O112 .8580(13) .1266(10) .7478(11) .072(9) Uani ? ? C121 .5765(16) .0629(13) .4376(16) .060(11) Uani ? ? O121 .5584(16) .1158(12) .3775(12) .091(11) Uani ? ? C122 .5746(16) .0756(13) .6002(13) .054(10) Uani ? ? O122 .5523(14) .1345(9) .6410(12) .080(9) Uani ? ? O1011 .8522(12) -.1053(9) .6873(10) .059(7) Uani ? ? O1012 .6344(10) -.1038(8) .6426(8) .052(7) Uani ? ? C1011 .744(2) -.1341(12) .6858(13) .056(10) Uani ? ? C1012 .755(2) -.2152(17) .7518(19) .087(15) Uani ? ? O1021 .8544(10) -.0953(9) .4985(9) .052(6) Uani ? ? O1022 .6416(11) -.1172(9) .4570(9) .059(7) Uani ? ? C1021 .7558(18) -.1364(13) .4588(13) .054(10) Uani ? ? C1022 .755(3) -.217(2) .399(2) .11(2) Uani ? ? N1101 1.0773(13) -.0299(9) .6523(10) .047(7) Uani ? ? C1102 1.1180(17) -.1095(12) .6678(14) .055(10) Uani ? ? C1103 1.2443(18) -.1376(14) .6930(13) .059(10) Uani ? ? C11031 1.286(3) -.2277(18) .711(2) .092(16) Uani ? ? C1104 1.3357(18) -.0698(16) .7003(15) .071(13) Uani ? ? C1105 1.2987(19) .0128(17) .6870(17) .080(14) Uani ? ? C1106 1.1617(17) .0319(13) .6597(14) .054(10) Uani ? ? N1201 .4051(14) -.0655(10) .4773(11) .054(8) Uani ? ? C1202 .2988(18) -.0151(18) .4487(13) .071(12) Uani ? ? C1203 .171(2) -.048(2) .4164(16) .086(15) Uani ? ? C12031 .062(2) .012(3) .384(2) .14(2) Uani ? ? C1204 .165(2) -.135(2) .4208(19) .11(2) Uani ? ? C1205 .265(3) -.188(2) .445(2) .103(18) Uani ? ? C1206 .389(2) -.1501(18) .4757(18) .085(14) Uani ? ? C211 .6040(14) -.2707(13) .9397(14) .053(9) Uani ? ? O211 .6025(14) -.3241(12) .8844(13) .089(10) Uani ? ? C212 .6145(15) -.2736(13) 1.1132(15) .056(10) Uani ? ? O212 .6156(15) -.3289(13) 1.1638(14) .100(11) Uani ? ? C221 .8946(18) -.2494(11) 1.0223(14) .049(9) Uani ? ? O221 .9243(13) -.3055(10) .9871(11) .073(9) Uani ? ? C222 .8937(13) -.2338(12) 1.1938(13) .046(9) Uani ? ? O222 .9102(13) -.2788(10) 1.2570(10) .069(8) Uani ? ? O2011 .6067(10) -.0874(9) 1.1198(9) .056(7) Uani ? ? O2012 .8195(11) -.0573(8) 1.1666(9) .054(7) Uani ? ? C2011 .7030(18) -.0438(13) 1.1644(14) .054(10) Uani ? ? C2012 .690(2) .0326(17) 1.224(2) .101(16) Uani ? ? O2021 .6000(11) -.0857(10) .9331(9) .058(7) Uani ? ? O2022 .8165(11) -.0733(9) .9782(10) .058(7) Uani ? ? C2021 .7023(17) -.0493(12) .9308(13) .049(9) Uani ? ? C2022 .678(2) .0269(17) .8623(19) .084(15) Uani ? ? N2101 .3887(13) -.1687(10) .9752(10) .053(8) Uani ? ? C2102 .3391(17) -.0915(14) .9580(14) .058(11) Uani ? ? C2103 .2092(18) -.0721(16) .9281(13) .063(12) Uani ? ? C21031 .160(2) .020(2) .9084(17) .097(17) Uani ? ? C2104 .1260(18) -.141(2) .916(2) .096(16) Uani ? ? C2105 .179(2) -.225(2) .9379(19) .094(16) Uani ? ? C2106 .3082(18) -.2354(16) .9633(18) .074(13) Uani ? ? N2201 1.0561(13) -.1021(10) 1.1398(10) .045(7) Uani ? ? C2202 1.1635(15) -.1492(13) 1.1711(13) .050(9) Uani ? ? C2203 1.2891(16) -.1165(13) 1.1988(12) .048(9) Uani ? ? C22031 1.4060(17) -.1762(19) 1.2351(17) .085(15) Uani ? ? C2204 1.3011(18) -.0273(14) 1.1961(14) .064(12) Uani ? ? C2205 1.187(2) .0248(14) 1.1619(16) .066(12) Uani ? ? C2206 1.0742(17) -.0174(12) 1.1377(13) .053(10) Uani ? ? H1012a .67539 -.24855 .73550 .14000 Uiso ? ? H1012b .82566 -.25068 .76772 .14000 Uiso ? ? H1012c .75243 -.19026 .81182 .14000 Uiso ? ? H1022a .84740 -.23015 .41146 .13800 Uiso ? ? H1022b .71098 -.26254 .40330 .13800 Uiso ? ? H1022c .72347 -.19635 .33128 .13800 Uiso ? ? H1102 1.05526 -.15454 .65861 .07500 Uiso ? ? H11031a 1.37504 -.23995 .73348 .13400 Uiso ? ? H11031b 1.24706 -.26111 .64994 .13400 Uiso ? ? H11031c 1.24883 -.25501 .75288 .13400 Uiso ? ? H1104 1.42606 -.08040 .70662 .08000 Uiso ? ? H1105 1.35706 .06172 .69794 .08500 Uiso ? ? H1106 1.13916 .09031 .64666 .06800 Uiso ? ? H1202 .30480 .05366 .44203 .09500 Uiso ? ? H12031a .07327 .06286 .34676 .15000 Uiso ? ? H12031b -.02584 -.00853 .34580 .15000 Uiso ? ? H12031c .04430 .03808 .43576 .15000 Uiso ? ? H1204 .06983 -.16335 .40596 .12600 Uiso ? ? H1205 .25213 -.25054 .44336 .14500 Uiso ? ? H1206 .46289 -.19422 .50190 .11800 Uiso ? ? H2012a .72445 .08700 1.21298 .12400 Uiso ? ? H2012b .59601 .04575 1.21179 .12400 Uiso ? ? H2012c .71857 .01989 1.28660 .12400 Uiso ? ? H2022a .62221 .06653 .87162 .10000 Uiso ? ? H2022b .65647 .00646 .80194 .10000 Uiso ? ? H2022c .76633 .05362 .88290 .10000 Uiso ? ? H2102 .39509 -.03995 .97525 .06100 Uiso ? ? H2104 .03837 -.14268 .90362 .10500 Uiso ? ? H2105 .11646 -.27080 .92534 .11200 Uiso ? ? H2106 .34670 -.30028 .97282 .08500 Uiso ? ? H2202 1.15821 -.20849 1.18329 .05500 Uiso ? ? H2204 1.38547 -.00386 1.21456 .07900 Uiso ? ? H2205 1.19826 .08586 1.16143 .07300 Uiso ? ? H2206 .99041 .01726 1.10723 .07200 Uiso ? ? H21031a .06699 .02241 .88790 .16000 Uiso ? ? H21031b .18360 .04640 .85869 .16000 Uiso ? ? H21031c .19654 .05468 .96411 .16000 Uiso ? ? H22031a 1.48476 -.14599 1.25898 .12000 Uiso ? ? H22031c 1.40890 -.21161 1.18074 .12000 Uiso ? ? H22031b 1.40027 -.21663 1.28079 .12000 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 Ru11 .0278(6) .0451(7) .0534(8) -.0002(6) .0175(6) -.0021(7) Ru12 .0280(6) .0508(8) .0514(8) -.0014(7) .0174(6) -.0040(7) Ru21 .0278(6) .0488(8) .0536(8) -.0025(6) .0178(6) -.0010(7) Ru22 .0269(6) .0425(7) .0534(8) -.0005(6) .0177(6) .0015(7) C111 .036(9) .066(12) .050(11) .024(9) .008(8) -.023(9) O111 .064(10) .073(10) .118(13) .016(8) .041(9) .039(10) C112 .018(7) .053(11) .057(11) -.013(7) -.002(7) .009(9) O112 .059(9) .078(10) .093(11) -.027(8) .042(8) -.045(9) C121 .021(8) .062(12) .101(16) -.011(8) .025(9) -.035(12) O121 .082(11) .103(13) .096(12) .009(10) .040(10) .051(11) C122 .033(9) .070(13) .049(10) -.030(9) .002(8) .010(9) O122 .068(10) .065(10) .121(13) -.005(8) .050(10) -.040(9) O1011 .047(8) .054(8) .078(9) .008(6) .025(7) .026(7) O1012 .030(6) .065(9) .059(8) -.003(6) .013(6) .018(7) C1011 .073(13) .048(11) .046(10) -.012(10) .023(10) -.002(9) C1012 .058(14) .088(18) .11(2) .006(13) .029(14) .048(16) O1021 .026(6) .069(8) .060(8) -.010(6) .015(6) -.025(7) O1022 .043(7) .068(9) .068(8) -.017(6) .023(6) -.039(7) C1021 .050(11) .061(13) .055(11) .009(9) .024(9) -.013(9) C1022 .10(2) .11(2) .16(3) .004(18) .09(2) -.05(2) N1101 .033(7) .053(9) .053(9) -.003(6) .015(6) -.004(7) C1102 .041(10) .052(11) .068(13) .008(9) .015(9) -.002(10) C1103 .044(10) .071(14) .055(11) .019(10) .008(9) -.011(10) C11031 .080(17) .088(18) .11(2) .016(15) .030(15) -.002(16) C1104 .041(11) .097(17) .066(14) .015(11) .010(10) -.021(13) C1105 .038(11) .10(2) .101(17) -.008(12) .027(11) -.030(15) C1106 .039(10) .064(12) .065(12) -.009(9) .025(9) -.019(10) N1201 .047(9) .065(10) .060(10) -.014(8) .033(8) -.016(8) C1202 .042(10) .12(2) .048(11) .020(13) .015(8) -.005(13) C1203 .042(12) .14(2) .071(15) -.009(14) .020(11) -.027(16) C12031 .041(12) .27(5) .10(2) .01(2) .025(13) -.05(3) C1204 .071(16) .18(3) .088(18) -.03(2) .043(14) -.03(2) C1205 .084(18) .12(2) .13(2) -.045(17) .066(17) -.03(2) C1206 .055(13) .095(17) .11(2) -.027(14) .042(14) -.022(17) C211 .014(8) .060(12) .073(13) -.004(8) .004(8) -.013(10) O211 .055(9) .096(12) .123(14) -.011(9) .039(9) -.028(11) C212 .015(8) .061(12) .089(15) .006(8) .015(9) .024(11) O212 .061(10) .106(13) .137(16) .008(10) .043(10) .049(12) C221 .053(11) .039(10) .069(13) -.009(8) .039(10) -.016(9) O221 .057(9) .071(10) .107(12) -.016(7) .051(9) -.029(9) C222 .012(7) .054(10) .067(11) -.010(7) .010(7) -.015(9) O222 .048(8) .077(10) .085(10) .012(7) .029(7) .022(8) O2011 .020(6) .073(9) .065(8) -.009(6) .006(6) -.004(7) O2012 .039(7) .053(8) .070(8) -.005(6) .020(6) -.017(7) C2011 .054(11) .057(11) .062(12) .006(9) .034(10) -.003(10) C2012 .069(16) .082(17) .14(2) -.009(13) .027(16) -.077(17) O2021 .036(7) .082(10) .050(7) .004(7) .008(6) .005(7) O2022 .024(6) .067(9) .078(9) -.011(6) .014(6) .006(7) C2021 .042(10) .053(11) .057(11) .001(9) .022(9) .004(9) C2022 .079(16) .089(18) .11(2) .007(13) .062(15) .029(15) N2101 .035(8) .071(11) .056(9) .001(8) .021(7) -.006(9) C2102 .038(10) .077(14) .063(12) .009(10) .026(9) .011(11) C2103 .043(11) .101(17) .048(11) .007(11) .020(9) -.009(11) C21031 .044(12) .16(3) .087(17) .047(15) .026(12) .029(18) C2104 .020(9) .14(2) .13(2) -.015(13) .029(12) -.02(2) C2105 .036(11) .13(2) .11(2) -.014(14) .019(12) -.008(19) C2106 .036(11) .084(15) .111(18) -.017(11) .035(12) .004(14) N2201 .035(8) .054(9) .050(9) -.002(7) .020(7) .005(7) C2202 .031(9) .060(11) .062(11) -.001(9) .020(8) .008(10) C2203 .038(9) .067(12) .038(9) -.003(9) .012(8) .013(9) C22031 .025(9) .14(2) .095(16) .012(12) .027(10) .029(16) C2204 .050(11) .081(16) .066(13) -.027(11) .026(10) -.005(11) C2205 .047(11) .072(14) .083(15) -.005(10) .029(11) .011(12) C2206 .045(10) .049(11) .067(12) .002(9) .021(9) -.000(10) _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 noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 2115(184) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 3456 #ActaC _refine_ls_number_parameters 580 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .063 #ActaC _refine_ls_R_factor_gt .051 #ActaC _refine_ls_wR_factor_all .068 #ActaC _refine_ls_wR_factor_ref .058 #ActaC _refine_ls_goodness_of_fit_all 1.299 #ActaC _refine_ls_goodness_of_fit_ref 1.19 #ActaC _refine_ls_shift/su_max .051 #ActaC _refine_ls_shift/su_mean .008 #ActaC _refine_diff_density_min -1.388 #ActaC _refine_diff_density_max 1.214 #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 Ru11 Ru12 2.678(2) . . ? Ru11 C111 1.78(2) . . ? Ru11 C112 1.78(2) . . ? Ru11 O1011 2.104(14) . . ? Ru11 O1021 2.126(13) . . ? Ru11 N1101 2.247(13) . . ? Ru12 C121 1.77(2) . . ? Ru12 C122 1.81(2) . . ? Ru12 O1012 2.123(13) . . ? Ru12 O1022 2.099(14) . . ? Ru12 N1201 2.207(15) . . ? Ru21 Ru22 2.678(2) . . ? Ru21 C211 1.83(2) . . ? Ru21 C212 1.84(2) . . ? Ru21 O2011 2.096(14) . . ? Ru21 O2021 2.106(14) . . ? Ru21 N2101 2.238(14) . . ? Ru22 C221 1.83(2) . . ? Ru22 C222 1.830(19) . . ? Ru22 O2012 2.119(14) . . ? Ru22 O2022 2.102(14) . . ? Ru22 N2201 2.207(14) . . ? C111 O111 1.20(3) . . ? C112 O112 1.18(3) . . ? C121 O121 1.18(3) . . ? C122 O122 1.18(3) . . ? O1011 C1011 1.27(3) . . ? O1012 C1011 1.24(2) . . ? C1011 C1012 1.58(3) . . ? C1012 H1012a .97(2) . . ? C1012 H1012b .91(2) . . ? C1012 H1012c 1.00(3) . . ? O1021 C1021 1.21(2) . . ? O1022 C1021 1.29(2) . . ? C1021 C1022 1.54(4) . . ? C1022 H1022a .99(3) . . ? C1022 H1022b .87(3) . . ? C1022 H1022c 1.01(3) . . ? N1101 C1102 1.30(2) . . ? N1101 C1106 1.31(2) . . ? C1102 C1103 1.38(3) . . ? C1102 H1102 .96(2) . . ? C1103 C11031 1.46(3) . . ? C1103 C1104 1.43(3) . . ? C11031 H11031a .94(3) . . ? C11031 H11031b 1.01(3) . . ? C11031 H11031c .97(3) . . ? C1104 C1105 1.33(4) . . ? C1104 H1104 .98(2) . . ? C1105 C1106 1.45(3) . . ? C1105 H1105 .97(2) . . ? C1106 H1106 .94(2) . . ? N1201 C1202 1.34(3) . . ? N1201 C1206 1.32(3) . . ? C1202 C1203 1.41(3) . . ? C1202 H1202 1.07(3) . . ? C1203 C12031 1.45(4) . . ? C1203 C1204 1.35(5) . . ? C12031 H12031a 1.00(4) . . ? C12031 H12031b .98(2) . . ? C12031 H12031c .97(3) . . ? C1204 C1205 1.31(4) . . ? C1204 H1204 1.08(3) . . ? C1205 C1206 1.40(4) . . ? C1205 H1205 .97(3) . . ? C1206 H1206 1.03(2) . . ? C211 O211 1.17(3) . . ? C212 O212 1.14(3) . . ? C221 O221 1.13(3) . . ? C222 O222 1.14(2) . . ? O2011 C2011 1.23(2) . . ? O2012 C2011 1.29(3) . . ? C2011 C2012 1.52(4) . . ? C2012 H2012a .96(3) . . ? C2012 H2012b 1.01(3) . . ? C2012 H2012c .90(3) . . ? O2021 C2021 1.28(2) . . ? O2022 C2021 1.26(2) . . ? C2021 C2022 1.52(3) . . ? C2022 H2022a .92(3) . . ? C2022 H2022b .91(3) . . ? C2022 H2022c 1.00(2) . . ? N2101 C2102 1.30(3) . . ? N2101 C2106 1.33(3) . . ? C2102 C2103 1.37(3) . . ? C2102 H2102 .98(2) . . ? C2103 C21031 1.52(4) . . ? C2103 C2104 1.37(4) . . ? C21031 H21031a .96(2) . . ? C21031 H21031b .97(3) . . ? C21031 H21031c .95(3) . . ? C2104 C2105 1.41(4) . . ? C2104 H2104 .92(2) . . ? C2105 C2106 1.35(3) . . ? C2105 H2105 .96(3) . . ? C2106 H2106 1.08(2) . . ? N2201 C2202 1.32(2) . . ? N2201 C2206 1.33(2) . . ? C2202 C2203 1.39(2) . . ? C2202 H2202 .94(2) . . ? C2203 C22031 1.52(3) . . ? C2203 C2204 1.39(3) . . ? C22031 H22031a .94(2) . . ? C22031 H22031c 1.00(3) . . ? C22031 H22031b .95(3) . . ? C2204 C2205 1.42(3) . . ? C2204 H2204 .94(2) . . ? C2205 C2206 1.34(3) . . ? C2205 H2205 .95(2) . . ? C2206 H2206 1.022(17) . . ? 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 Ru11 O111 2.978(17) . . ? Ru11 O112 2.958(16) . . ? Ru11 C121 3.381(16) . . ? Ru11 O121 4.211(15) . . ? Ru11 C122 3.39(2) . . ? Ru11 O122 4.245(18) . . ? Ru11 O1012 3.243(13) . . ? Ru11 C1011 2.98(2) . . ? Ru11 O1022 3.191(12) . . ? Ru11 C1021 2.944(18) . . ? Ru11 C1102 3.114(18) . . ? Ru11 C1106 3.122(19) . . ? Ru11 O222 4.303(14) . 2_757 ? Ru12 C111 3.36(2) . . ? Ru12 O111 4.201(18) . . ? Ru12 C112 3.289(15) . . ? Ru12 O112 4.051(13) . . ? Ru12 O121 2.955(18) . . ? Ru12 O122 2.985(17) . . ? Ru12 O1011 3.221(11) . . ? Ru12 C1011 2.951(17) . . ? Ru12 O1021 3.251(13) . . ? Ru12 C1021 3.01(2) . . ? Ru12 C1202 3.143(18) . . ? Ru12 C1206 3.07(2) . . ? Ru21 O211 2.99(2) . . ? Ru21 O212 2.98(2) . . ? Ru21 C221 3.37(2) . . ? Ru21 O221 4.210(16) . . ? Ru21 C222 3.348(13) . . ? Ru21 O222 4.113(12) . . ? Ru21 O2012 3.248(11) . . ? Ru21 C2011 2.97(2) . . ? Ru21 O2022 3.232(14) . . ? Ru21 C2021 3.00(2) . . ? Ru21 C2102 3.11(2) . . ? Ru21 C2106 3.14(2) . . ? Ru22 O112 4.549(14) . 2_747 ? Ru22 C211 3.376(16) . . ? Ru22 O211 4.206(16) . . ? Ru22 C212 3.35(2) . . ? Ru22 O212 4.18(2) . . ? Ru22 O221 2.952(17) . . ? Ru22 O222 2.971(16) . . ? Ru22 O2011 3.212(13) . . ? Ru22 C2011 3.00(2) . . ? Ru22 O2021 3.220(11) . . ? Ru22 C2021 2.977(17) . . ? Ru22 C2202 3.115(16) . . ? Ru22 C2206 3.130(19) . . ? C111 C112 2.48(3) . . ? C111 O112 3.43(3) . . ? C111 C121 3.07(2) . . ? C111 O121 3.41(2) . . ? C111 O1021 2.85(2) . . ? C111 N1101 2.97(2) . . ? C111 C1106 3.20(2) . . ? O111 C112 3.42(3) . . ? O111 O112 4.15(3) . . ? O111 C121 3.42(2) . . ? O111 O121 3.34(2) . . ? O111 O1021 3.77(2) . . ? O111 C11031 3.39(3) . 2_756 ? O111 C1106 3.76(2) . . ? O111 C12031 3.57(4) . 1_655 ? O111 C1204 3.79(4) . 2_656 ? O111 C1205 3.41(4) . 2_656 ? O111 O222 3.97(2) . 2_757 ? O111 H11031b 2.400(15) . 2_756 ? O111 H12031c 2.747(18) . 1_655 ? O111 H1205 2.677(19) . 2_656 ? C112 C122 2.98(2) . . ? C112 O122 3.36(2) . . ? C112 O1011 2.82(2) . . ? C112 O1012 3.66(2) . . ? C112 N1101 3.11(2) . . ? C112 O222 3.22(2) . 2_757 ? O112 C122 3.21(2) . . ? O112 O122 3.17(2) . . ? O112 O1011 3.69(2) . . ? O112 O1012 4.291(18) . . ? O112 O221 3.98(2) . 2_757 ? O112 C222 3.35(2) . 2_757 ? O112 O222 2.97(2) . 2_757 ? O112 C2022 3.45(4) . . ? O112 C21031 3.71(3) . 1_655 ? O112 C2202 3.71(3) . 2_757 ? O112 H2202 2.783(15) . 2_757 ? C121 C122 2.47(3) . . ? C121 O122 3.37(3) . . ? C121 O1021 3.77(2) . . ? C121 O1022 2.86(2) . . ? C121 N1201 2.95(3) . . ? O121 C122 3.36(3) . . ? O121 O122 4.02(3) . . ? O121 O1022 3.80(2) . . ? O121 C11031 3.51(4) . 2_756 ? O121 O211 3.81(2) . 2_656 ? O121 C2012 3.41(4) . 1_554 ? C122 O1012 2.87(2) . . ? C122 N1201 3.03(2) . . ? O122 O1012 3.79(2) . . ? O122 O1022 4.38(2) . 2_656 ? O122 C1105 3.65(3) . 1_455 ? O122 O212 4.06(3) . 2_657 ? O122 C2022 3.53(3) . . ? O122 C22031 3.41(3) . 2_757 ? O122 H22031b 2.550(15) . 2_757 ? O1011 O1012 2.251(17) . . ? O1011 C1012 2.40(3) . . ? O1011 O1021 2.87(2) . . ? O1011 O1022 3.408(16) . . ? O1011 C1021 3.25(2) . . ? O1011 N1101 2.97(2) . . ? O1011 C1102 3.06(3) . . ? O1011 C2104 3.70(2) . 1_655 ? O1011 H1012b 2.621(14) . . ? O1011 H1102 2.555(15) . . ? O1012 C1012 2.42(3) . . ? O1012 O1021 3.82(2) . . ? O1012 O1022 2.84(2) . . ? O1012 C1021 3.54(3) . . ? O1012 C1104 3.75(3) . 1_455 ? O1012 N1201 2.892(16) . . ? O1012 C1206 3.04(2) . . ? O1012 C2022 3.76(3) . . ? O1012 H1012a 2.590(12) . . ? O1012 H1012c 2.751(11) . . ? O1012 H1206 2.666(11) . . ? C1011 O1021 3.52(3) . . ? C1011 O1022 3.23(2) . . ? C1011 H1012a 2.16(2) . . ? C1011 H1012b 2.183(18) . . ? C1011 H1012c 2.06(2) . . ? C1012 O211 3.49(4) . . ? C1012 O221 3.63(3) . . ? O1021 O1022 2.228(16) . . ? O1021 C1022 2.41(3) . . ? O1021 N1101 2.878(16) . . ? O1021 C1102 3.100(19) . . ? O1021 C12031 3.73(4) . 1_655 ? O1021 H1022a 2.450(13) . . ? O1021 H1102 2.770(10) . . ? O1022 C1022 2.35(4) . . ? O1022 N1201 2.86(2) . . ? O1022 C1206 2.96(3) . . ? O1022 C22031 3.53(2) . 1_454 ? O1022 H1022b 2.597(14) . . ? O1022 H1022c 2.681(15) . . ? O1022 H1206 2.602(14) . . ? C1021 H1022a 2.04(2) . . ? C1021 H1022b 2.11(2) . . ? C1021 H1022c 2.05(2) . . ? C1022 O212 3.73(4) . 1_554 ? C1022 O222 3.34(4) . 1_554 ? N1101 C1103 2.39(2) . . ? N1101 C1104 2.75(2) . . ? N1101 C1105 2.40(3) . . ? N1101 H1102 1.947(14) . . ? N1101 H1106 1.992(15) . . ? C1102 C11031 2.51(3) . . ? C1102 C1104 2.36(3) . . ? C1102 C1105 2.69(3) . . ? C1102 C1106 2.25(3) . . ? C1103 C1105 2.41(3) . . ? C1103 C1106 2.76(3) . . ? C1103 H1102 1.98(2) . . ? C1103 H11031a 2.08(2) . . ? C1103 H11031b 2.02(2) . . ? C1103 H11031c 2.02(2) . . ? C1103 H1104 2.14(2) . . ? C11031 C1104 2.52(4) . . ? C1104 C1106 2.38(3) . . ? C1104 O2021 3.66(2) . 1_655 ? C1104 H1105 2.05(2) . . ? C1105 O212 3.22(3) . 2_757 ? C1105 H1104 1.96(2) . . ? C1105 H1106 2.03(2) . . ? C1106 O212 3.60(2) . 2_757 ? C1106 O222 3.39(3) . 2_757 ? C1106 H1105 2.073(19) . . ? N1201 C1203 2.42(3) . . ? N1201 C1204 2.70(3) . . ? N1201 C1205 2.38(3) . . ? N1201 H1202 2.114(16) . . ? N1201 H1206 2.079(16) . . ? C1202 C12031 2.47(3) . . ? C1202 C1204 2.31(4) . . ? C1202 C1205 2.70(4) . . ? C1202 C1206 2.28(4) . . ? C1203 C1205 2.37(4) . . ? C1203 C1206 2.74(3) . . ? C1203 H1202 2.09(3) . . ? C1203 H12031a 2.09(3) . . ? C1203 H12031b 2.13(2) . . ? C1203 H12031c 2.03(3) . . ? C1203 H1204 2.08(3) . . ? C12031 C1204 2.50(6) . . ? C12031 O2012 3.56(3) . 1_454 ? C1204 C1206 2.31(3) . . ? C1204 O222 3.73(3) . 1_454 ? C1204 H1205 2.00(4) . . ? C1205 H1204 2.05(3) . . ? C1205 H1206 2.04(3) . . ? C1206 H1205 2.09(3) . . ? C211 C212 2.58(3) . . ? C211 O212 3.46(3) . . ? C211 C221 3.01(2) . . ? C211 O221 3.39(2) . . ? C211 O2021 2.86(2) . . ? C211 O2022 3.76(2) . . ? C211 N2101 3.06(3) . . ? O211 C212 3.50(3) . . ? O211 O212 4.17(3) . . ? O211 C221 3.34(2) . . ? O211 O221 3.33(2) . . ? O211 C2012 3.76(3) . 2_647 ? O211 O2021 3.76(2) . . ? O211 C2204 3.66(3) . 2_747 ? O211 C2205 3.54(3) . 2_747 ? C212 C222 2.94(2) . . ? C212 O222 3.195(19) . . ? C212 O2011 2.88(2) . . ? C212 N2101 3.06(2) . . ? O212 C222 3.29(2) . . ? O212 O222 3.14(2) . . ? O212 O2011 3.78(2) . . ? O212 C22031 3.73(3) . 1_455 ? O212 H1105 2.62(2) . 2_747 ? C221 C222 2.61(3) . . ? C221 O222 3.52(3) . . ? C221 O2022 2.86(2) . . ? C221 N2201 3.03(2) . . ? O221 C222 3.45(3) . . ? O221 O222 4.16(2) . . ? O221 O2022 3.77(2) . . ? O221 C21031 3.42(4) . 2_647 ? O221 C2105 3.40(3) . 1_655 ? O221 C2205 3.38(3) . 2_747 ? O221 C2206 3.78(3) . 2_747 ? O221 H2105 2.671(17) . 1_655 ? O221 H2205 2.730(14) . 2_747 ? O221 H21031c 2.779(16) . 2_647 ? C222 O2011 3.72(2) . . ? C222 O2012 2.83(2) . . ? C222 N2201 3.02(2) . . ? O222 O2012 3.68(2) . . ? O222 H1022a 2.772(17) . 1_556 ? O222 H1106 2.662(16) . 2_747 ? O2011 O2012 2.243(16) . . ? O2011 C2012 2.39(3) . . ? O2011 O2021 2.79(2) . . ? O2011 O2022 3.70(2) . . ? O2011 C2021 3.44(3) . . ? O2011 N2101 2.880(17) . . ? O2011 C2102 3.070(19) . . ? O2011 C22031 3.56(3) . 1_455 ? O2011 H2012b 2.509(14) . . ? O2011 H2102 2.651(10) . . ? O2012 C2012 2.38(3) . . ? O2012 O2021 3.498(16) . . ? O2012 O2022 2.85(2) . . ? O2012 C2021 3.32(2) . . ? O2012 N2201 2.88(2) . . ? O2012 C2206 3.07(3) . . ? O2012 H12031b 2.724(12) . 1_656 ? O2012 H2012a 2.665(13) . . ? O2012 H2012c 2.728(15) . . ? O2012 H2206 2.637(14) . . ? C2011 O2021 3.32(2) . . ? C2011 O2022 3.51(3) . . ? C2011 H2012a 2.13(2) . . ? C2011 H2012b 2.11(2) . . ? C2011 H2012c 2.04(2) . . ? O2021 O2022 2.244(16) . . ? O2021 C2022 2.36(3) . . ? O2021 N2101 2.93(2) . . ? O2021 C2102 3.05(3) . . ? O2021 H2022a 2.573(15) . . ? O2021 H2022b 2.694(15) . . ? O2021 H2102 2.666(14) . . ? O2022 C2022 2.42(3) . . ? O2022 N2201 2.903(16) . . ? O2022 C2206 3.104(19) . . ? O2022 H2022c 2.374(14) . . ? O2022 H2206 2.588(12) . . ? C2021 H2022a 2.050(18) . . ? C2021 H2022b 2.016(19) . . ? C2021 H2022c 1.98(2) . . ? N2101 C2103 2.37(3) . . ? N2101 C2104 2.74(2) . . ? N2101 C2105 2.35(3) . . ? N2101 H2102 1.990(16) . . ? N2101 H2106 2.082(16) . . ? C2102 C21031 2.52(3) . . ? C2102 C2104 2.33(3) . . ? C2102 C2105 2.66(4) . . ? C2102 C2106 2.26(3) . . ? C2103 C2105 2.40(4) . . ? C2103 C2106 2.72(3) . . ? C2103 H2102 1.98(2) . . ? C2103 H2104 2.09(2) . . ? C2103 H21031a 2.07(2) . . ? C2103 H21031b 2.08(2) . . ? C2103 H21031c 2.05(2) . . ? C21031 C2104 2.52(5) . . ? C2104 C2106 2.38(3) . . ? C2104 H2105 2.02(3) . . ? C2105 H2104 1.92(3) . . ? C2105 H2106 2.09(3) . . ? C2106 H2105 2.06(2) . . ? N2201 C2203 2.41(2) . . ? N2201 C2204 2.78(2) . . ? N2201 C2205 2.39(3) . . ? N2201 H2202 1.965(14) . . ? N2201 H2206 1.976(15) . . ? C2202 C22031 2.53(2) . . ? C2202 C2204 2.36(3) . . ? C2202 C2205 2.71(3) . . ? C2202 C2206 2.24(3) . . ? C2203 C2205 2.42(3) . . ? C2203 C2206 2.69(3) . . ? C2203 H2202 1.980(19) . . ? C2203 H2204 2.01(2) . . ? C2203 H22031a 2.067(17) . . ? C2203 H22031c 2.06(2) . . ? C2203 H22031b 2.078(17) . . ? C22031 C2204 2.55(3) . . ? C2204 C2206 2.34(3) . . ? C2204 H2205 2.05(2) . . ? C2205 H2204 2.09(2) . . ? C2205 H2206 2.03(2) . . ? C2206 H2205 2.047(19) . . ? 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 Ru12 Ru11 C111 95.8(5) . . . ? Ru12 Ru11 C112 92.8(5) . . . ? Ru12 Ru11 O1011 83.8(3) . . . ? Ru12 Ru11 O1021 84.3(3) . . . ? Ru12 Ru11 N1101 163.7(4) . . . ? C111 Ru11 C112 88.4(9) . . . ? C111 Ru11 O1011 178.8(6) . . . ? C111 Ru11 O1021 93.6(7) . . . ? C111 Ru11 N1101 94.3(7) . . . ? C112 Ru11 O1011 92.7(7) . . . ? C112 Ru11 O1021 176.7(7) . . . ? C112 Ru11 N1101 100.2(6) . . . ? O1011 Ru11 O1021 85.3(5) . . . ? O1011 Ru11 N1101 85.9(5) . . . ? O1021 Ru11 N1101 82.3(5) . . . ? Ru11 Ru12 C121 96.8(5) . . . ? Ru11 Ru12 C122 96.4(5) . . . ? Ru11 Ru12 O1012 84.1(3) . . . ? Ru11 Ru12 O1022 82.9(3) . . . ? Ru11 Ru12 N1201 162.2(4) . . . ? C121 Ru12 C122 87.2(10) . . . ? C121 Ru12 O1012 178.9(6) . . . ? C121 Ru12 O1022 94.9(8) . . . ? C121 Ru12 N1201 95.2(7) . . . ? C122 Ru12 O1012 93.2(7) . . . ? C122 Ru12 O1022 177.7(7) . . . ? C122 Ru12 N1201 97.2(7) . . . ? O1012 Ru12 O1022 84.6(5) . . . ? O1012 Ru12 N1201 83.8(5) . . . ? O1022 Ru12 N1201 83.1(6) . . . ? Ru22 Ru21 C211 95.2(5) . . . ? Ru22 Ru21 C212 93.9(5) . . . ? Ru22 Ru21 O2011 83.6(3) . . . ? Ru22 Ru21 O2021 83.7(3) . . . ? Ru22 Ru21 N2101 163.5(4) . . . ? C211 Ru21 C212 89.7(9) . . . ? C211 Ru21 O2011 176.3(8) . . . ? C211 Ru21 O2021 93.0(8) . . . ? C211 Ru21 N2101 97.3(6) . . . ? C212 Ru21 O2011 93.9(8) . . . ? C212 Ru21 O2021 176.5(6) . . . ? C212 Ru21 N2101 97.0(7) . . . ? O2011 Ru21 O2021 83.4(5) . . . ? O2011 Ru21 N2101 83.2(5) . . . ? O2021 Ru21 N2101 84.9(5) . . . ? Ru21 Ru22 C221 95.0(6) . . . ? Ru21 Ru22 C222 94.0(5) . . . ? Ru21 Ru22 O2012 84.4(3) . . . ? Ru21 Ru22 O2022 84.2(3) . . . ? Ru21 Ru22 N2201 164.1(4) . . . ? C221 Ru22 C222 90.9(8) . . . ? C221 Ru22 O2012 177.7(7) . . . ? C221 Ru22 O2022 93.0(7) . . . ? C221 Ru22 N2201 96.9(7) . . . ? C222 Ru22 O2012 91.4(7) . . . ? C222 Ru22 O2022 175.9(7) . . . ? C222 Ru22 N2201 96.3(6) . . . ? O2012 Ru22 O2022 84.8(5) . . . ? O2012 Ru22 N2201 83.3(5) . . . ? O2022 Ru22 N2201 84.7(5) . . . ? Ru11 C111 O111 179.2(18) . . . ? Ru11 C112 O112 177.0(16) . . . ? Ru12 C121 O121 177(2) . . . ? Ru12 C122 O122 177.1(16) . . . ? Ru11 O1011 C1011 121.9(11) . . . ? Ru12 O1012 C1011 120.5(13) . . . ? O1011 C1011 O1012 127.6(18) . . . ? O1011 C1011 C1012 114.3(16) . . . ? O1012 C1011 C1012 118(2) . . . ? C1011 C1012 H1012a 113.9(19) . . . ? C1011 C1012 H1012b 121(3) . . . ? C1011 C1012 H1012c 104(2) . . . ? H1012a C1012 H1012b 111(3) . . . ? H1012a C1012 H1012c 96(3) . . . ? H1012b C1012 H1012c 108(2) . . . ? Ru11 O1021 C1021 121.2(14) . . . ? Ru12 O1022 C1021 123.4(11) . . . ? O1021 C1021 O1022 125.9(19) . . . ? O1021 C1021 C1022 122(2) . . . ? O1022 C1021 C1022 112.3(17) . . . ? C1021 C1022 H1022a 106(2) . . . ? C1021 C1022 H1022b 119(4) . . . ? C1021 C1022 H1022c 105(2) . . . ? H1022a C1022 H1022b 113(3) . . . ? H1022a C1022 H1022c 102(3) . . . ? H1022b C1022 H1022c 110(3) . . . ? Ru11 N1101 C1102 120.4(12) . . . ? Ru11 N1101 C1106 120.4(12) . . . ? C1102 N1101 C1106 119.0(16) . . . ? N1101 C1102 C1103 126.6(18) . . . ? N1101 C1102 H1102 118.5(18) . . . ? C1103 C1102 H1102 114.9(18) . . . ? C1102 C1103 C11031 125(2) . . . ? C1102 C1103 C1104 114.0(18) . . . ? C11031 C1103 C1104 121(2) . . . ? C1103 C11031 H11031a 118(3) . . . ? C1103 C11031 H11031b 109(2) . . . ? C1103 C11031 H11031c 111(3) . . . ? H11031a C11031 H11031b 105(3) . . . ? H11031a C11031 H11031c 108(3) . . . ? H11031b C11031 H11031c 104(3) . . . ? C1103 C1104 C1105 121(2) . . . ? C1103 C1104 H1104 123(2) . . . ? C1105 C1104 H1104 115(2) . . . ? C1104 C1105 C1106 118(2) . . . ? C1104 C1105 H1105 125(2) . . . ? C1106 C1105 H1105 117(2) . . . ? N1101 C1106 C1105 120.9(19) . . . ? N1101 C1106 H1106 123.9(18) . . . ? C1105 C1106 H1106 115(2) . . . ? Ru12 N1201 C1202 122.7(15) . . . ? Ru12 N1201 C1206 119.3(13) . . . ? C1202 N1201 C1206 118.0(18) . . . ? N1201 C1202 C1203 123(2) . . . ? N1201 C1202 H1202 121.9(19) . . . ? C1203 C1202 H1202 114(2) . . . ? C1202 C1203 C12031 119(3) . . . ? C1202 C1203 C1204 114(2) . . . ? C12031 C1203 C1204 127(2) . . . ? C1203 C12031 H12031a 116(3) . . . ? C1203 C12031 H12031b 121(4) . . . ? C1203 C12031 H12031c 113(2) . . . ? H12031a C12031 H12031b 103(3) . . . ? H12031a C12031 H12031c 103(4) . . . ? H12031b C12031 H12031c 99(3) . . . ? C1203 C1204 C1205 126(3) . . . ? C1203 C1204 H1204 117(3) . . . ? C1205 C1204 H1204 117(3) . . . ? C1204 C1205 C1206 117(3) . . . ? C1204 C1205 H1205 121(3) . . . ? C1206 C1205 H1205 122(3) . . . ? N1201 C1206 C1205 122(2) . . . ? N1201 C1206 H1206 124(2) . . . ? C1205 C1206 H1206 113(3) . . . ? Ru21 C211 O211 179.0(17) . . . ? Ru21 C212 O212 176.4(15) . . . ? Ru22 C221 O221 173.7(15) . . . ? Ru22 C222 O222 178.1(14) . . . ? Ru21 O2011 C2011 124.8(14) . . . ? Ru22 O2012 C2011 121.3(11) . . . ? O2011 C2011 O2012 125(2) . . . ? O2011 C2011 C2012 120(2) . . . ? O2012 C2011 C2012 114.8(16) . . . ? C2011 C2012 H2012a 116(3) . . . ? C2011 C2012 H2012b 111(2) . . . ? C2011 C2012 H2012c 112(2) . . . ? H2012a C2012 H2012b 104(2) . . . ? H2012a C2012 H2012c 111(2) . . . ? H2012b C2012 H2012c 100(3) . . . ? Ru21 O2021 C2021 123.3(10) . . . ? Ru22 O2022 C2021 122.8(13) . . . ? O2021 C2021 O2022 124.7(18) . . . ? O2021 C2021 C2022 114.9(16) . . . ? O2022 C2021 C2022 120.3(19) . . . ? C2021 C2022 H2022a 112(3) . . . ? C2021 C2022 H2022b 109(2) . . . ? C2021 C2022 H2022c 101.4(18) . . . ? H2022a C2022 H2022b 116(2) . . . ? H2022a C2022 H2022c 108(2) . . . ? H2022b C2022 H2022c 109(3) . . . ? Ru21 N2101 C2102 120.7(12) . . . ? Ru21 N2101 C2106 121.2(13) . . . ? C2102 N2101 C2106 118.1(16) . . . ? N2101 C2102 C2103 126(2) . . . ? N2101 C2102 H2102 120.8(17) . . . ? C2103 C2102 H2102 113(2) . . . ? C2102 C2103 C21031 122(2) . . . ? C2102 C2103 C2104 116(2) . . . ? C21031 C2103 C2104 122(2) . . . ? C2103 C21031 H21031a 111(3) . . . ? C2103 C21031 H21031b 111(3) . . . ? C2103 C21031 H21031c 110(2) . . . ? H21031a C21031 H21031b 107(2) . . . ? H21031a C21031 H21031c 109(3) . . . ? H21031b C21031 H21031c 108(3) . . . ? C2103 C2104 C2105 118.7(19) . . . ? C2103 C2104 H2104 131(3) . . . ? C2105 C2104 H2104 109(3) . . . ? C2104 C2105 C2106 119(3) . . . ? C2104 C2105 H2105 115(2) . . . ? C2106 C2105 H2105 125(3) . . . ? N2101 C2106 C2105 122(2) . . . ? N2101 C2106 H2106 119.4(18) . . . ? C2105 C2106 H2106 118(2) . . . ? Ru22 N2201 C2202 121.9(12) . . . ? Ru22 N2201 C2206 122.8(11) . . . ? C2202 N2201 C2206 115.4(15) . . . ? N2201 C2202 C2203 125.0(18) . . . ? N2201 C2202 H2202 119.6(17) . . . ? C2203 C2202 H2202 115.0(16) . . . ? C2202 C2203 C22031 120.8(18) . . . ? C2202 C2203 C2204 116.6(17) . . . ? C22031 C2203 C2204 122.4(17) . . . ? C2203 C22031 H22031a 113(2) . . . ? C2203 C22031 H22031c 108.4(16) . . . ? C2203 C22031 H22031b 113(2) . . . ? H22031a C22031 H22031c 106(2) . . . ? H22031a C22031 H22031b 110(2) . . . ? H22031c C22031 H22031b 106(3) . . . ? C2203 C2204 C2205 119.4(18) . . . ? C2203 C2204 H2204 118(2) . . . ? C2205 C2204 H2204 123(2) . . . ? C2204 C2205 C2206 116(2) . . . ? C2204 C2205 H2205 118(2) . . . ? C2206 C2205 H2205 126(2) . . . ? N2201 C2206 C2205 127.4(18) . . . ? N2201 C2206 H2206 114.1(16) . . . ? C2205 C2206 H2206 118.1(19) . . . ? 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 -13 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _reflns_number_total 4382 #ActaC _reflns_number_gt 3456 #ActaC _reflns_threshold_expression 'I >3.000 sigma(I)' _reflns_d_resolution_high .842 _reflns_d_resolution_low 14.012 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 4.1361 ? 3.0635 ? 3.4266 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _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 ? #===END data_ck369a _audit_creation_date 97-06-12 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical 'C24 H28 N2 O8 Ru2' #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C24 H28 N2 O8 Ru2' #ActaC _chemical_formula_weight 674.63 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf-Nonius software' #ActaC _computing_cell_refinement 'Enraf-Nonius software' #ActaC _computing_data_reduction xtal #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 12.246(3) #ActaC _cell_length_b 13.808(2) #ActaC _cell_length_c 16.542(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 95.90(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2782.3(10) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 20.0 #ActaC _cell_measurement_theta_max 20.5 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour yellow #ActaC _exptl_crystal_size_max 0.48 #ActaC _exptl_crystal_size_mid 0.35 #ActaC _exptl_crystal_size_min 0.22 #ActaC _exptl_crystal_density_diffrn 1.611 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1352 #ActaC _exptl_absorpt_process_details ' Xtal Absorb' _exptl_absorpt_coefficient_mu 1.13 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.69 #ActaC _exptl_absorpt_correction_T_max 0.79 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 60 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 6 7 10 6 -7 10 -6 -7 -10 -6 7 -10 8 7 -10 -8 -7 10 -8 7 10 8 -7 -10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 6503 #ActaC _diffrn_reflns_av_R_equivalents .019 #ActaC _diffrn_reflns_av_sigmaI/netI .03 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 0 #ActaC _diffrn_reflns_limit_k_min -17 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -21 #ActaC _diffrn_reflns_limit_l_max 21 #ActaC _diffrn_reflns_theta_min 1.93 #ActaC _diffrn_reflns_theta_max 27.46 #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 Ru ? 0 8 -1.42 .836 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 C ? 0 96 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 112 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 32 .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 Ru1 .421566(17) .609656(15) .821960(13) .03144(12) Uani ? ? Ru2 .595612(17) .620694(16) .736927(14) .03535(13) Uani ? ? C11 .4091(2) .4775(2) .81374(19) .0448(17) Uani ? ? O11 .4016(2) .39489(16) .80784(17) .0692(16) Uani ? ? C12 .5054(2) .5969(2) .91921(18) .0445(16) Uani ? ? O12 .5585(2) .5923(2) .98085(14) .0725(16) Uani ? ? O011 .43437(16) .76310(14) .82535(12) .0458(11) Uani ? ? O012 .58263(18) .77086(15) .75998(16) .0623(14) Uani ? ? C011 .5067(2) .8091(2) .79313(17) .0382(15) Uani ? ? C012 .5021(2) .9195(2) .7969(2) .0448(16) Uani ? ? C013 .3845(4) .9547(3) .7788(3) .068(3) Uani ? ? C014 .5429(7) .9495(4) .8825(4) .111(4) Uani ? ? C015 .5677(6) .9635(4) .7312(6) .126(5) Uani ? ? N101 .25972(18) .63386(17) .86869(14) .0386(12) Uani ? ? C102 .2268(3) .5824(3) .9298(2) .0501(18) Uani ? ? C103 .1245(3) .5930(3) .9565(3) .069(2) Uani ? ? C104 .0534(3) .6584(3) .9189(3) .075(3) Uani ? ? C105 .0859(3) .7132(3) .8570(3) .065(2) Uani ? ? C106 .1892(3) .6988(2) .8340(2) .0488(18) Uani ? ? C21 .6007(3) .4908(2) .71557(19) .0472(17) Uani ? ? O21 .6041(2) .40933(18) .70170(18) .0800(18) Uani ? ? C22 .6981(3) .6000(3) .8234(2) .057(2) Uani ? ? O22 .7628(2) .5863(3) .87756(17) .103(2) Uani ? ? O021 .33061(15) .63423(15) .70766(11) .0445(11) Uani ? ? O022 .47582(16) .64743(18) .63870(13) .0569(13) Uani ? ? C021 .3749(2) .6536(2) .64455(16) .0371(14) Uani ? ? C022 .3030(2) .6921(2) .57033(17) .0425(16) Uani ? ? C023 .1823(3) .6719(4) .5752(3) .068(3) Uani ? ? C024 .3200(4) .8027(3) .5715(3) .063(2) Uani ? ? C025 .3404(4) .6513(4) .4921(2) .069(3) Uani ? ? N201 .7087(2) .66780(19) .64761(16) .0474(14) Uani ? ? C202 .7914(3) .7284(3) .6665(3) .071(3) Uani ? ? C203 .8651(4) .7537(4) .6110(4) .089(3) Uani ? ? C204 .8515(4) .7176(4) .5354(3) .083(3) Uani ? ? C205 .7680(4) .6572(4) .5151(3) .073(3) Uani ? ? C206 .6968(3) .6341(3) .5714(2) .059(2) Uani ? ? H102 .275(2) .542(2) .9558(18) .046(9) Uiso ? ? H103 .108(3) .561(2) 1.000(2) .059(10) Uiso ? ? H104 -.013(3) .661(3) .935(2) .080(12) Uiso ? ? H105 .043(3) .763(3) .829(2) .079(12) Uiso ? ? H106 .211(2) .732(2) .7948(18) .046(9) Uiso ? ? H202 .799(3) .753(3) .717(2) .082(14) Uiso ? ? H203 .912(3) .791(3) .634(2) .083(15) Uiso ? ? H204 .903(4) .735(3) .502(3) .111(16) Uiso ? ? H205 .751(3) .630(3) .463(2) .079(13) Uiso ? ? H206 .634(3) .594(2) .557(2) .068(11) Uiso ? ? H013a .385(2) 1.024(2) .7843(18) .052(9) Uiso ? ? H013b .335(4) .920(4) .802(3) .13(2) Uiso ? ? H013c .367(4) .941(4) .722(3) .15(2) Uiso ? ? H014a .539(4) 1.016(4) .884(3) .126(19) Uiso ? ? H014b .628(5) .931(4) .895(4) .16(2) Uiso ? ? H014c .507(7) .919(6) .923(5) .24(5) Uiso ? ? H015a .568(5) 1.016(4) .736(4) .14(3) Uiso ? ? H015b .604(6) .937(6) .700(5) .22(4) Uiso ? ? H015c .646(4) .958(3) .785(3) .108(18) Uiso ? ? H023a .136(3) .702(2) .527(2) .067(10) Uiso ? ? H023b .162(3) .693(3) .620(2) .067(13) Uiso ? ? H023c .174(3) .597(3) .580(2) .091(14) Uiso ? ? H024a .289(4) .821(3) .518(3) .111(16) Uiso ? ? H024b .399(3) .818(3) .571(2) .071(12) Uiso ? ? H024c .288(4) .835(4) .630(3) .15(2) Uiso ? ? H025a .290(3) .677(3) .442(3) .092(13) Uiso ? ? H025b .323(3) .582(3) .495(2) .090(15) Uiso ? ? H025c .416(3) .667(3) .493(2) .086(14) 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 Ru1 .03156(12) .03047(12) .03289(12) .00043(8) .00614(8) .00270(9) Ru2 .03047(12) .03394(13) .04273(14) .00138(9) .00903(9) -.00187(10) C11 .0392(16) .0447(18) .0513(18) -.0010(13) .0086(13) .0024(15) O11 .0728(17) .0354(13) .102(2) -.0073(11) .0189(15) -.0018(13) C12 .0435(17) .0456(18) .0443(17) -.0053(13) .0041(13) .0047(14) O12 .0684(16) .095(2) .0506(14) -.0149(14) -.0116(13) .0142(14) O011 .0484(12) .0325(11) .0603(14) -.0017(9) .0232(10) .0000(10) O012 .0558(14) .0356(12) .1032(19) -.0030(10) .0449(14) -.0074(12) C011 .0362(15) .0333(15) .0449(16) -.0024(11) .0042(12) -.0007(12) C012 .0432(17) .0313(15) .060(2) .0008(12) .0068(14) .0018(14) C013 .065(3) .041(2) .095(3) .0115(18) -.005(2) -.003(2) C014 .160(6) .051(3) .103(4) .007(3) -.069(4) -.019(3) C015 .131(6) .050(3) .217(9) .013(3) .110(6) .047(4) N101 .0351(12) .0418(14) .0398(13) .0006(10) .0083(10) -.0005(11) C102 .050(2) .049(2) .053(2) -.0031(16) .0160(16) .0047(16) C103 .064(2) .077(3) .071(3) -.012(2) .035(2) .001(2) C104 .048(2) .084(3) .099(3) .001(2) .032(2) -.018(3) C105 .051(2) .069(3) .076(3) .0175(19) .009(2) -.008(2) C106 .0496(19) .049(2) .0494(19) .0075(15) .0112(15) .0009(16) C21 .0518(19) .0449(19) .0475(18) .0000(14) .0175(14) -.0020(15) O21 .111(2) .0392(14) .096(2) -.0024(14) .0400(17) -.0152(14) C22 .0398(17) .082(3) .052(2) .0094(17) .0087(15) -.0221(18) O22 .0598(17) .183(4) .0612(17) .037(2) -.0133(14) -.034(2) O021 .0344(10) .0646(14) .0349(10) .0003(9) .0055(8) .0062(10) O022 .0362(11) .0874(18) .0483(12) .0070(11) .0098(9) .0211(12) C021 .0375(15) .0369(15) .0374(15) -.0026(12) .0069(12) .0002(12) C022 .0428(16) .0503(18) .0341(15) -.0028(13) .0022(12) .0012(13) C023 .047(2) .100(4) .054(2) -.006(2) -.0064(18) .017(2) C024 .080(3) .055(2) .053(2) .002(2) -.006(2) .0075(18) C025 .073(3) .090(3) .045(2) -.002(3) .006(2) -.014(2) N201 .0376(13) .0450(15) .0622(17) .0005(11) .0183(12) .0009(13) C202 .059(2) .068(3) .089(3) -.018(2) .022(2) -.007(2) C203 .067(3) .076(3) .129(5) -.026(2) .032(3) .009(3) C204 .074(3) .079(3) .105(4) .007(2) .046(3) .034(3) C205 .073(3) .085(3) .065(3) .015(2) .030(2) .018(2) C206 .056(2) .063(2) .060(2) .0061(18) .0206(18) .0061(19) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__Fsqd_sigma_weight______full_matrix _refine_ls_structure_factor_coef Fsqd #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 13694(301) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 6148 #ActaC _refine_ls_number_parameters 438 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .041 #ActaC _refine_ls_R_factor_gt .041 #ActaC _refine_ls_wR_factor_all .067 #ActaC _refine_ls_wR_factor_ref .067 #ActaC _refine_ls_goodness_of_fit_all 1.32 #ActaC _refine_ls_goodness_of_fit_ref 1.32 #ActaC _refine_ls_shift/su_max .09 #ActaC _refine_ls_shift/su_mean .003 #ActaC _refine_diff_density_min -.425 #ActaC _refine_diff_density_max .51 #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 Ru1 Ru2 2.6760(6) . . ? Ru1 C11 1.836(3) . . ? Ru1 C12 1.826(3) . . ? Ru1 O011 2.125(2) . . ? Ru1 N101 2.225(2) . . ? Ru1 O021 2.1208(18) . . ? Ru2 O012 2.117(2) . . ? Ru2 C21 1.830(3) . . ? Ru2 C22 1.826(3) . . ? Ru2 O022 2.107(2) . . ? Ru2 N201 2.224(3) . . ? C11 O11 1.147(4) . . ? C12 O12 1.153(4) . . ? O011 C011 1.252(3) . . ? O012 C011 1.245(4) . . ? C011 C012 1.527(4) . . ? C012 C013 1.521(5) . . ? C012 C014 1.510(7) . . ? C012 C015 1.541(10) . . ? C013 H013a .96(3) . . ? C013 H013b .89(5) . . ? C013 H013c .96(6) . . ? C014 H014a .92(5) . . ? C014 H014b 1.07(6) . . ? C014 H014c .94(8) . . ? C015 H015a .73(6) . . ? C015 H015b .80(8) . . ? C015 H015c 1.24(5) . . ? N101 C102 1.331(4) . . ? N101 C106 1.333(4) . . ? C102 C103 1.379(6) . . ? C102 H102 .89(3) . . ? C103 C104 1.359(6) . . ? C103 H103 .88(3) . . ? C104 C105 1.365(6) . . ? C104 H104 .88(4) . . ? C105 C106 1.373(5) . . ? C105 H105 .95(4) . . ? C106 H106 .86(3) . . ? C21 O21 1.150(4) . . ? C22 O22 1.150(4) . . ? O021 C021 1.254(3) . . ? O022 C021 1.253(3) . . ? C021 C022 1.530(4) . . ? C022 C023 1.515(5) . . ? C022 C024 1.540(5) . . ? C022 C025 1.525(5) . . ? C023 H023a 1.01(3) . . ? C023 H023b .86(4) . . ? C023 H023c 1.04(4) . . ? C024 H024a .95(4) . . ? C024 H024b 1.00(4) . . ? C024 H024c 1.16(5) . . ? C025 H025a 1.04(4) . . ? C025 H025b .99(4) . . ? C025 H025c .95(4) . . ? N201 C202 1.326(5) . . ? N201 C206 1.338(5) . . ? C202 C203 1.397(8) . . ? C202 H202 .89(4) . . ? C203 C204 1.341(8) . . ? C203 H203 .83(4) . . ? C204 C205 1.336(7) . . ? C204 H204 .91(5) . . ? C205 C206 1.377(6) . . ? C205 H205 .94(4) . . ? C206 H206 .95(3) . . ? 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 Ru1 O11 2.983(2) . . ? Ru1 O12 2.979(2) . . ? Ru1 O012 3.211(2) . . ? Ru1 C011 3.000(3) . . ? Ru1 C102 3.144(4) . . ? Ru1 C106 3.125(3) . . ? Ru1 C21 3.376(3) . . ? Ru1 C22 3.387(3) . . ? Ru1 O022 3.212(2) . . ? Ru1 C021 2.994(3) . . ? Ru2 C11 3.368(3) . . ? Ru2 C12 3.332(3) . . ? Ru2 O011 3.240(2) . . ? Ru2 C011 3.004(3) . . ? Ru2 O21 2.980(3) . . ? Ru2 O22 2.975(3) . . ? Ru2 O021 3.237(2) . . ? Ru2 C021 3.000(3) . . ? Ru2 C202 3.145(4) . . ? Ru2 C206 3.125(4) . . ? C11 C12 2.595(4) . . ? C11 N101 3.029(4) . . ? C11 C21 2.993(5) . . ? C11 O021 2.888(4) . . ? C12 O011 2.856(4) . . ? C12 N101 3.081(4) . . ? C12 C22 2.976(5) . . ? O011 O012 2.209(3) . . ? O011 C012 2.377(4) . . ? O011 C013 2.805(5) . . ? O011 C014 3.004(6) . . ? O011 N101 2.931(3) . . ? O011 O021 2.839(3) . . ? O012 C012 2.383(4) . . ? O012 C015 2.705(7) . . ? O012 C22 2.891(4) . . ? O012 O022 2.846(3) . . ? O012 N201 2.908(4) . . ? C011 C013 2.503(5) . . ? C011 C014 2.450(7) . . ? C011 C015 2.513(8) . . ? C012 H013a 2.03(3) . . ? C012 H013b 2.06(5) . . ? C012 H013c 1.99(5) . . ? C012 H014a 1.98(5) . . ? C012 H014b 2.12(6) . . ? C012 H014c 2.08(8) . . ? C012 H015a 1.90(6) . . ? C012 H015b 2.14(8) . . ? C012 H015c 1.87(5) . . ? C013 C014 2.455(9) . . ? C013 C015 2.456(10) . . ? C014 C015 2.559(13) . . ? C014 H015c 2.15(5) . . ? N101 C103 2.381(5) . . ? N101 C104 2.760(5) . . ? N101 C105 2.384(4) . . ? N101 O021 2.885(3) . . ? N101 H102 1.92(3) . . ? N101 H106 1.88(3) . . ? C102 C104 2.358(5) . . ? C102 C105 2.694(5) . . ? C102 C106 2.271(5) . . ? C102 H103 1.97(3) . . ? C103 C105 2.351(6) . . ? C103 C106 2.684(6) . . ? C103 H102 1.97(3) . . ? C103 H104 1.93(4) . . ? C104 C106 2.352(6) . . ? C104 H103 1.96(3) . . ? C104 H105 2.06(4) . . ? C105 H104 1.99(4) . . ? C105 H106 1.95(3) . . ? C106 O021 2.984(4) . . ? C106 H105 1.99(4) . . ? C21 C22 2.538(5) . . ? C21 O022 2.869(4) . . ? C21 N201 3.049(4) . . ? C22 N201 3.070(4) . . ? O021 O022 2.217(3) . . ? O021 C022 2.399(3) . . ? O021 C023 2.747(4) . . ? O022 C022 2.376(3) . . ? O022 C024 3.006(5) . . ? O022 C025 2.794(5) . . ? O022 N201 2.855(3) . . ? O022 C206 3.036(4) . . ? C021 C023 2.526(5) . . ? C021 C024 2.446(5) . . ? C021 C025 2.514(5) . . ? C022 H023a 2.10(3) . . ? C022 H023b 1.99(4) . . ? C022 H023c 2.07(4) . . ? C022 H024a 1.97(4) . . ? C022 H024b 2.10(4) . . ? C022 H025a 2.13(4) . . ? C022 H025b 2.00(4) . . ? C022 H025c 2.01(4) . . ? C023 C024 2.476(6) . . ? C023 C025 2.504(6) . . ? C024 C025 2.495(6) . . ? N201 C203 2.383(6) . . ? N201 C204 2.764(6) . . ? N201 C205 2.383(5) . . ? N201 H202 1.91(4) . . ? N201 H206 1.96(3) . . ? C202 C204 2.366(8) . . ? C202 C205 2.679(7) . . ? C202 C206 2.267(6) . . ? C202 H203 1.84(4) . . ? C203 C205 2.307(7) . . ? C203 C206 2.670(6) . . ? C203 H202 2.00(4) . . ? C203 H204 1.92(5) . . ? C204 C206 2.346(6) . . ? C204 H203 1.99(4) . . ? C204 H205 2.02(4) . . ? C205 H204 2.00(4) . . ? C205 H206 2.04(4) . . ? C206 H205 1.97(4) . . ? 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 Ru2 Ru1 C11 94.73(10) . . . ? Ru2 Ru1 C12 93.58(10) . . . ? Ru2 Ru1 O011 84.06(6) . . . ? Ru2 Ru1 N101 163.73(6) . . . ? Ru2 Ru1 O021 84.03(5) . . . ? C11 Ru1 C12 90.26(13) . . . ? C11 Ru1 O011 177.26(11) . . . ? C11 Ru1 N101 96.01(11) . . . ? C11 Ru1 O021 93.49(11) . . . ? C12 Ru1 O011 92.26(11) . . . ? C12 Ru1 N101 98.55(12) . . . ? C12 Ru1 O021 175.70(11) . . . ? O011 Ru1 N101 84.67(8) . . . ? O011 Ru1 O021 83.95(8) . . . ? N101 Ru1 O021 83.15(8) . . . ? Ru1 Ru2 O012 83.25(7) . . . ? Ru1 Ru2 C21 95.17(10) . . . ? Ru1 Ru2 C22 95.75(11) . . . ? Ru1 Ru2 O022 83.47(6) . . . ? Ru1 Ru2 N201 161.82(6) . . . ? O012 Ru2 C21 177.59(11) . . . ? O012 Ru2 C22 94.04(13) . . . ? O012 Ru2 O022 84.72(9) . . . ? O012 Ru2 N201 84.07(10) . . . ? C21 Ru2 C22 87.93(15) . . . ? C21 Ru2 O022 93.29(12) . . . ? C21 Ru2 N201 97.05(12) . . . ? C22 Ru2 O022 178.60(14) . . . ? C22 Ru2 N201 98.09(13) . . . ? O022 Ru2 N201 82.43(9) . . . ? Ru1 C11 O11 179.3(3) . . . ? Ru1 C12 O12 177.7(3) . . . ? Ru1 O011 C011 123.22(19) . . . ? Ru2 O012 C011 124.6(2) . . . ? O011 C011 O012 124.5(3) . . . ? O011 C011 C012 117.3(2) . . . ? O012 C011 C012 118.3(3) . . . ? C011 C012 C013 110.4(3) . . . ? C011 C012 C014 107.6(3) . . . ? C011 C012 C015 109.9(3) . . . ? C013 C012 C014 108.2(4) . . . ? C013 C012 C015 106.7(4) . . . ? C014 C012 C015 114.0(5) . . . ? C012 C013 H013a 107.9(18) . . . ? C012 C013 H013b 115(3) . . . ? C012 C013 H013c 104(3) . . . ? H013a C013 H013b 119(4) . . . ? H013a C013 H013c 106(4) . . . ? H013b C013 H013c 104(5) . . . ? C012 C014 H014a 107(3) . . . ? C012 C014 H014b 109(3) . . . ? C012 C014 H014c 114(5) . . . ? H014a C014 H014b 107(4) . . . ? H014a C014 H014c 114(6) . . . ? H014b C014 H014c 106(6) . . . ? C012 C015 H015a 108(5) . . . ? C012 C015 H015b 130(6) . . . ? C012 C015 H015c 84(2) . . . ? H015a C015 H015b 122(8) . . . ? H015a C015 H015c 90(5) . . . ? H015b C015 H015c 90(6) . . . ? Ru1 N101 C102 122.3(2) . . . ? Ru1 N101 C106 120.8(2) . . . ? C102 N101 C106 116.9(3) . . . ? N101 C102 C103 122.9(3) . . . ? N101 C102 H102 118(2) . . . ? C103 C102 H102 119(2) . . . ? C102 C103 C104 118.9(4) . . . ? C102 C103 H103 120(2) . . . ? C104 C103 H103 121(2) . . . ? C103 C104 C105 119.3(4) . . . ? C103 C104 H104 117(2) . . . ? C105 C104 H104 123(2) . . . ? C104 C105 C106 118.5(4) . . . ? C104 C105 H105 124(2) . . . ? C106 C105 H105 117(2) . . . ? N101 C106 C105 123.5(3) . . . ? N101 C106 H106 116(2) . . . ? C105 C106 H106 120(2) . . . ? Ru2 C21 O21 179.6(3) . . . ? Ru2 C22 O22 179.4(4) . . . ? Ru1 O021 C021 122.96(17) . . . ? Ru2 O022 C021 124.53(19) . . . ? O021 C021 O022 124.4(2) . . . ? O021 C021 C022 118.7(2) . . . ? O022 C021 C022 116.9(3) . . . ? C021 C022 C023 112.1(3) . . . ? C021 C022 C024 105.6(3) . . . ? C021 C022 C025 110.8(3) . . . ? C023 C022 C024 108.3(3) . . . ? C023 C022 C025 110.9(3) . . . ? C024 C022 C025 109.0(3) . . . ? C022 C023 H023a 110(2) . . . ? C022 C023 H023b 111(2) . . . ? C022 C023 H023c 107(2) . . . ? H023a C023 H023b 110(3) . . . ? H023a C023 H023c 114(3) . . . ? H023b C023 H023c 104(3) . . . ? C022 C024 H024a 102(3) . . . ? C022 C024 H024b 110(2) . . . ? C022 C024 H024c 110(3) . . . ? H024a C024 H024b 103(3) . . . ? H024a C024 H024c 122(4) . . . ? H024b C024 H024c 110(3) . . . ? C022 C025 H025a 110(2) . . . ? C022 C025 H025b 103(2) . . . ? C022 C025 H025c 106(2) . . . ? H025a C025 H025b 105(3) . . . ? H025a C025 H025c 116(3) . . . ? H025b C025 H025c 115(3) . . . ? Ru2 N201 C202 122.7(3) . . . ? Ru2 N201 C206 120.6(2) . . . ? C202 N201 C206 116.7(3) . . . ? N201 C202 C203 122.1(4) . . . ? N201 C202 H202 117(3) . . . ? C203 C202 H202 120(3) . . . ? C202 C203 C204 119.6(4) . . . ? C202 C203 H203 109(3) . . . ? C204 C203 H203 132(3) . . . ? C203 C204 C205 119.0(5) . . . ? C203 C204 H204 116(3) . . . ? C205 C204 H204 125(3) . . . ? C204 C205 C206 119.8(4) . . . ? C204 C205 H205 125(2) . . . ? C206 C205 H205 115(2) . . . ? N201 C206 C205 122.7(3) . . . ? N201 C206 H206 116(2) . . . ? C205 C206 H206 121(2) . . . ? 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 15 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -21 _reflns_limit_l_max 21 _reflns_number_total 6148 #ActaC _reflns_number_gt 6090 #ActaC _reflns_threshold_expression 'Fsqd> sigma(Fsqd)' _reflns_d_resolution_high .771 _reflns_d_resolution_low 10.577 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.5102 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _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 ? #===END data_ck380 _audit_creation_date 97-07-22 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical 'C20 H20 N2 O8 Ru2' #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C20 H20 N2 O8 Ru2' #ActaC _chemical_formula_weight 618.53 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection Enraf-Nonius_Software #ActaC _computing_cell_refinement Enraf-Nonius_Software #ActaC _computing_data_reduction xtal_DIFDAT_ABSORB_SORTRF_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 10.890(3) #ActaC _cell_length_b 15.706(2) #ActaC _cell_length_c 14.390(4) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 108.78(2) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2330.2(10) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 10 #ActaC _cell_measurement_theta_min 20 #ActaC _cell_measurement_theta_max 21.8 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description prism #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour yellow #ActaC _exptl_crystal_size_max 0.38 #ActaC _exptl_crystal_size_mid 0.35 #ActaC _exptl_crystal_size_min 0.15 #ActaC _exptl_crystal_density_diffrn 1.763 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1224 #ActaC _exptl_absorpt_process_details 'XTAl absorb' _exptl_absorpt_coefficient_mu 1.34 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.61 #ActaC _exptl_absorpt_correction_T_max 0.83 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 10 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600s #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC -6 9 5 6 9 -5 -6 -9 5 6 -9 -5 7 11 -9 -7 -11 9 -7 11 9 7 -11 -9 0 16 0 0 -16 0 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 7750 #ActaC _diffrn_reflns_av_R_equivalents .049 #ActaC _diffrn_reflns_av_sigmaI/netI .052 #ActaC _diffrn_reflns_limit_h_min -8 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min -18 #ActaC _diffrn_reflns_limit_k_max 0 #ActaC _diffrn_reflns_limit_l_min -17 #ActaC _diffrn_reflns_limit_l_max 17 #ActaC _diffrn_reflns_theta_min 1.98 #ActaC _diffrn_reflns_theta_max 25.00 #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 Ru ? 0 8 -1.42 .836 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 C ? 0 80 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 80 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 32 .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 Ru1 .32609(6) .65797(4) .22029(4) .0477(3) Uani ? ? Ru2 .52519(6) .66295(3) .14961(4) .0446(3) Uani ? ? C11 .2410(9) .5705(5) .1402(6) .067(5) Uani ? ? O11 .1926(7) .5138(4) .0935(5) .103(5) Uani ? ? C12 .4011(9) .5787(6) .3152(6) .071(5) Uani ? ? O12 .4453(8) .5287(5) .3748(5) .110(5) Uani ? ? C21 .4434(8) .5965(5) .0428(6) .057(4) Uani ? ? O21 .3887(5) .5579(4) -.0254(4) .080(4) Uani ? ? C22 .6055(8) .5679(5) .2150(5) .057(4) Uani ? ? O22 .6559(6) .5084(4) .2558(5) .090(4) Uani ? ? O011 .4272(5) .7603(3) .3070(4) .059(3) Uani ? ? O012 .6100(5) .7449(3) .2701(4) .058(3) Uani ? ? C011 .5423(7) .7809(5) .3144(5) .054(4) Uani ? ? C012 .5998(9) .8558(5) .3796(6) .069(5) Uani ? ? C013 .5632(12) .9346(7) .3275(9) .120(8) Uani ? ? O021 .2477(5) .7543(3) .1144(4) .058(3) Uani ? ? O022 .4309(5) .7750(3) .0796(4) .057(3) Uani ? ? C021 .3169(8) .7950(4) .0746(5) .052(4) Uani ? ? C022 .2586(9) .8723(6) .0156(7) .078(5) Uani ? ? C023 .3451(13) .9431(6) .0212(9) .132(8) Uani ? ? N101 .1659(6) .6991(4) .2758(4) .057(4) Uani ? ? C102 .0812(10) .6439(6) .2922(7) .081(6) Uani ? ? C103 -.0203(12) .6683(9) .3172(9) .107(8) Uani ? ? C104 -.0383(10) .7525(11) .3331(7) .103(8) Uani ? ? C105 .0473(11) .8092(8) .3209(8) .099(7) Uani ? ? C106 .1483(9) .7809(6) .2904(7) .080(6) Uani ? ? N201 .6862(6) .7087(4) .0990(4) .050(3) Uani ? ? C202 .7186(8) .7911(5) .1023(6) .065(5) Uani ? ? C203 .8199(10) .8214(6) .0744(7) .078(6) Uani ? ? C204 .8927(9) .7644(6) .0426(6) .078(6) Uani ? ? C205 .8601(10) .6806(6) .0376(7) .082(6) Uani ? ? C206 .7591(9) .6548(5) .0664(6) .067(5) Uani ? ? H012a .69147 .85067 .40378 .08800 Uiso ? ? H012b .56776 .85534 .43479 .08800 Uiso ? ? H013a .61639 .94088 .28421 .17100 Uiso ? ? H013b .58504 .98023 .37287 .17100 Uiso ? ? H013c .47325 .93695 .29015 .17100 Uiso ? ? H022a .18905 .89349 .03630 .07100 Uiso ? ? H022b .22119 .85638 -.05309 .07100 Uiso ? ? H023a .42946 .91752 .02313 .18300 Uiso ? ? H023b .35834 .97136 .08046 .18300 Uiso ? ? H023c .31504 .98247 -.03348 .18300 Uiso ? ? H102 .09615 .58291 .28484 .09900 Uiso ? ? H103 -.08061 .62388 .32369 .13000 Uiso ? ? H104 -.11132 .77015 .35328 .12600 Uiso ? ? H105 .03571 .87129 .33021 .12600 Uiso ? ? H106 .20995 .82283 .27961 .10400 Uiso ? ? H202 .66788 .83181 .12588 .08100 Uiso ? ? H203 .83762 .88252 .07761 .10000 Uiso ? ? H204 .96541 .78444 .02413 .09700 Uiso ? ? H205 .90965 .63939 .01650 .10600 Uiso ? ? H206 .73695 .59380 .06277 .08100 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 Ru1 .0428(4) .0450(4) .0562(4) -.0057(3) .0174(3) -.0030(3) Ru2 .0413(4) .0396(3) .0537(4) .0021(3) .0165(3) -.0009(3) C11 .067(6) .064(5) .073(6) -.016(5) .027(5) -.002(4) O11 .126(6) .078(4) .110(5) -.052(4) .046(5) -.038(4) C12 .071(6) .082(6) .067(5) -.007(5) .032(5) .013(5) O12 .120(6) .103(5) .101(5) .012(5) .029(5) .051(4) C21 .047(5) .046(4) .077(5) .005(4) .019(4) -.002(4) O21 .056(4) .083(4) .082(4) .017(3) -.002(3) -.031(3) C22 .051(5) .059(5) .062(5) -.001(4) .020(4) .003(4) O22 .091(5) .070(4) .098(5) .025(4) .017(4) .024(3) O011 .045(3) .062(3) .073(3) -.009(3) .024(3) -.018(3) O012 .048(3) .065(3) .065(3) -.008(3) .024(3) -.011(3) C011 .053(5) .054(4) .052(4) -.006(4) .013(4) -.004(3) C012 .062(6) .070(6) .074(5) -.021(5) .021(4) -.020(4) C013 .131(11) .058(6) .154(11) -.017(6) .022(9) -.025(6) O021 .043(3) .060(3) .073(3) .004(3) .020(3) .009(3) O022 .050(3) .054(3) .071(3) .009(3) .026(3) .008(2) C021 .061(5) .041(4) .055(5) .003(4) .020(4) -.003(3) C022 .068(6) .066(5) .102(7) .019(5) .030(5) .022(5) C023 .143(12) .055(6) .172(12) .003(7) .015(9) .025(7) N101 .049(4) .069(4) .056(4) -.006(3) .022(3) -.010(3) C102 .074(7) .090(7) .091(7) -.025(5) .044(6) -.006(5) C103 .078(8) .141(11) .118(9) -.020(8) .053(7) .000(8) C104 .059(7) .173(13) .083(7) .018(8) .033(5) -.018(8) C105 .071(8) .107(8) .125(9) .012(7) .038(7) -.021(7) C106 .057(6) .074(6) .115(8) -.000(5) .037(6) -.015(5) N201 .045(4) .048(4) .059(4) .003(3) .020(3) -.002(3) C202 .056(5) .062(5) .087(6) .004(4) .037(5) -.000(4) C203 .078(7) .071(6) .097(7) -.011(5) .042(6) .006(5) C204 .067(6) .093(7) .086(6) -.016(5) .043(5) -.005(5) C205 .074(7) .090(7) .102(7) .003(6) .055(6) -.012(5) C206 .072(6) .066(5) .075(5) -.004(5) .042(5) -.003(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F_____calc_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 367(296) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 2712 #ActaC _refine_ls_number_parameters 290 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_ref .067 #ActaC _refine_ls_R_factor_gt .043 #ActaC _refine_ls_wR_factor_ref .072 #ActaC _refine_ls_wR_factor_gt .061 #ActaC _refine_ls_goodness_of_fit_all 1.46 #ActaC _refine_ls_goodness_of_fit_ref 1.555 #ActaC _refine_ls_shift/su_max .095 #ActaC _refine_ls_shift/su_mean .003 #ActaC _refine_diff_density_min -.513 #ActaC _refine_diff_density_max .893 #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 Ru1 Ru2 2.6762(11) . . ? Ru1 C11 1.840(8) . . ? Ru1 C12 1.834(8) . . ? Ru1 O011 2.114(5) . . ? Ru1 O021 2.121(5) . . ? Ru1 N101 2.235(7) . . ? Ru2 C21 1.834(7) . . ? Ru2 C22 1.829(7) . . ? Ru2 O012 2.118(5) . . ? Ru2 O022 2.121(5) . . ? Ru2 N201 2.224(7) . . ? C11 O11 1.139(10) . . ? C12 O12 1.149(11) . . ? C21 O21 1.144(9) . . ? C22 O22 1.146(10) . . ? O011 C011 1.266(10) . . ? O012 C011 1.253(10) . . ? C011 C012 1.509(11) . . ? C012 C013 1.436(13) . . ? C012 H012a .948(9) . . ? C012 H012b .965(10) . . ? C013 H013a .982(15) . . ? C013 H013b .947(11) . . ? C013 H013c .954(11) . . ? O021 C021 1.257(10) . . ? O022 C021 1.260(10) . . ? C021 C022 1.501(11) . . ? C022 C023 1.442(15) . . ? C022 H022a .959(11) . . ? C022 H022b .973(9) . . ? C023 H023a .995(14) . . ? C023 H023b .931(13) . . ? C023 H023c .971(11) . . ? N101 C102 1.342(13) . . ? N101 C106 1.326(12) . . ? C102 C103 1.324(18) . . ? C102 H102 .983(10) . . ? C103 C104 1.37(2) . . ? C103 H103 .982(14) . . ? C104 C105 1.34(2) . . ? C104 H104 .970(13) . . ? C105 C106 1.383(17) . . ? C105 H105 .998(12) . . ? C106 H106 .987(10) . . ? N201 C202 1.338(10) . . ? N201 C206 1.344(12) . . ? C202 C203 1.375(15) . . ? C202 H202 .975(9) . . ? C203 C204 1.368(15) . . ? C203 H203 .978(9) . . ? C204 C205 1.359(14) . . ? C204 H204 .966(11) . . ? C205 C206 1.356(16) . . ? C205 H205 .953(11) . . ? C206 H206 .985(8) . . ? 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 Ru1 O11 2.978(6) . . ? Ru1 O12 2.983(7) . . ? Ru1 C21 3.345(9) . . ? Ru1 O21 4.121(7) . . ? Ru1 C22 3.378(9) . . ? Ru1 O22 4.182(7) . . ? Ru1 O012 3.242(5) . . ? Ru1 C011 3.009(7) . . ? Ru1 O022 3.204(6) . . ? Ru1 C021 2.983(7) . . ? Ru1 C102 3.164(12) . . ? Ru1 C106 3.123(11) . . ? Ru2 C11 3.381(9) . . ? Ru2 O11 4.169(7) . . ? Ru2 C12 3.365(10) . . ? Ru2 O12 4.187(8) . . ? Ru2 O21 2.977(5) . . ? Ru2 O21 4.146(6) . 3_665 ? Ru2 O22 2.975(6) . . ? Ru2 O011 3.188(6) . . ? Ru2 C011 2.967(8) . . ? Ru2 O021 3.234(5) . . ? Ru2 C021 3.006(7) . . ? Ru2 C202 3.142(9) . . ? Ru2 C206 3.147(11) . . ? C11 C12 2.563(11) . . ? C11 O12 3.456(10) . . ? C11 C21 2.997(14) . . ? C11 O21 3.282(12) . . ? C11 O021 2.914(10) . . ? C11 N101 3.096(12) . . ? O11 O11 4.213(10) . 3_565 ? O11 C12 3.423(10) . . ? O11 O12 4.105(9) . . ? O11 C21 3.312(12) . . ? O11 O21 3.213(11) . . ? O11 C012 3.562(11) . 4_464 ? O11 C013 3.718(13) . 4_464 ? O11 C013 3.555(16) . 2_545 ? O11 O021 3.821(8) . . ? O11 C205 3.537(12) . 3_665 ? O11 C206 3.655(12) . 3_665 ? C12 C22 3.021(14) . . ? C12 O22 3.342(13) . . ? C12 O011 2.872(11) . . ? C12 O012 3.654(11) . . ? C12 N101 3.086(11) . . ? O12 O12 3.527(10) . 3_666 ? O12 C22 3.362(13) . . ? O12 O22 3.290(12) . . ? O12 O011 3.756(9) . . ? O12 O012 4.332(10) . . ? O12 C022 3.704(11) . 4_565 ? C21 O21 3.096(10) . 3_665 ? C21 C22 2.577(10) . . ? C21 O22 3.479(9) . . ? C21 O021 3.627(10) . . ? C21 O022 2.864(9) . . ? C21 N201 3.061(10) . . ? O21 O21 2.928(8) . 3_665 ? O21 C22 3.386(10) . 3_665 ? O21 C22 3.507(9) . . ? O21 O22 3.359(9) . 3_665 ? O21 O22 4.226(8) . . ? O21 C012 3.292(10) . 4_464 ? O21 C013 3.497(12) . 4_464 ? O21 O021 4.231(8) . . ? O21 O022 3.697(8) . . ? O21 C206 3.673(10) . 3_665 ? O21 H012a 2.511(6) . 4_464 ? O21 H206 2.714(6) . 3_665 ? C22 O012 2.887(9) . . ? C22 N201 3.064(11) . . ? O22 O012 3.762(8) . . ? O22 C023 3.787(13) . 4_565 ? O22 C105 3.785(13) . 2_545 ? O22 C203 3.776(12) . 2_645 ? O011 O012 2.232(8) . . ? O011 C012 2.369(10) . . ? O011 C013 3.082(12) . . ? O011 O021 2.832(6) . . ? O011 O022 3.293(8) . . ? O011 C021 3.214(8) . . ? O011 N101 2.898(9) . . ? O011 C106 2.986(11) . . ? O011 C204 3.551(12) . 4_465 ? O011 C205 3.737(13) . 4_465 ? O011 H012b 2.478(5) . . ? O011 H106 2.473(5) . . ? O012 C012 2.374(11) . . ? O012 C013 3.176(12) . . ? O012 O021 3.862(7) . . ? O012 O022 2.846(6) . . ? O012 C021 3.597(8) . . ? O012 C104 3.643(12) . 1_655 ? O012 N201 2.898(9) . . ? O012 C202 3.098(12) . . ? O012 H012a 2.479(5) . . ? O012 H202 2.722(6) . . ? C011 C013 2.427(13) . . ? C011 O021 3.578(8) . . ? C011 O022 3.202(8) . . ? C011 H012a 2.037(7) . . ? C011 H012b 2.034(7) . . ? C012 O021 3.673(10) . 4_565 ? C012 H013a 1.965(9) . . ? C012 H013b 1.961(9) . . ? C012 H013c 2.010(8) . . ? C013 H012a 1.977(11) . . ? C013 H012b 1.972(12) . . ? O021 O022 2.231(8) . . ? O021 C022 2.362(11) . . ? O021 C023 3.554(13) . . ? O021 N101 2.876(9) . . ? O021 C106 3.087(13) . . ? O021 C204 3.670(11) . 1_455 ? O021 H022a 2.448(5) . . ? O021 H106 2.759(6) . . ? O022 C022 2.364(10) . . ? O022 C023 2.836(11) . . ? O022 C104 3.694(13) . 4_564 ? O022 N201 2.898(8) . . ? O022 C202 3.054(11) . . ? O022 H022b 2.772(5) . . ? O022 H023a 2.380(5) . . ? O022 H202 2.607(5) . . ? C021 C023 2.499(13) . . ? C021 H022a 2.035(7) . . ? C021 H022b 2.040(6) . . ? C022 H023a 1.962(10) . . ? C022 H023b 1.954(9) . . ? C022 H023c 2.037(10) . . ? C023 H022a 1.944(15) . . ? C023 H022b 1.971(11) . . ? N101 C103 2.341(16) . . ? N101 C104 2.741(15) . . ? N101 C105 2.371(15) . . ? N101 H102 1.997(7) . . ? N101 H106 1.998(7) . . ? C102 C104 2.333(18) . . ? C102 C105 2.674(16) . . ? C102 C106 2.276(14) . . ? C102 H103 1.980(11) . . ? C103 C105 2.328(18) . . ? C103 C106 2.666(17) . . ? C103 H102 2.000(14) . . ? C103 H104 2.036(14) . . ? C104 C106 2.348(16) . . ? C104 H103 2.066(17) . . ? C104 H105 2.039(16) . . ? C105 H104 2.024(13) . . ? C105 H106 2.053(13) . . ? C106 H105 2.073(10) . . ? N201 C203 2.389(12) . . ? N201 C204 2.766(13) . . ? N201 C205 2.374(14) . . ? N201 H202 1.995(6) . . ? N201 H206 2.004(6) . . ? C202 C204 2.357(15) . . ? C202 C205 2.679(15) . . ? C202 C206 2.278(12) . . ? C202 H203 2.041(9) . . ? C203 C205 2.347(14) . . ? C203 C206 2.692(12) . . ? C203 H202 2.026(12) . . ? C203 H204 2.027(12) . . ? C204 C206 2.349(14) . . ? C204 H203 2.061(10) . . ? C204 H205 2.019(10) . . ? C205 H204 2.038(10) . . ? C205 H206 2.025(11) . . ? C206 H205 2.005(11) . . ? 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 Ru2 Ru1 C11 95.2(3) . . . ? Ru2 Ru1 C12 94.7(3) . . . ? Ru2 Ru1 O011 82.55(17) . . . ? Ru2 Ru1 O021 83.91(16) . . . ? Ru2 Ru1 N101 161.51(18) . . . ? C11 Ru1 C12 88.5(4) . . . ? C11 Ru1 O011 177.3(4) . . . ? C11 Ru1 O021 94.4(3) . . . ? C11 Ru1 N101 98.4(4) . . . ? C12 Ru1 O011 93.1(3) . . . ? C12 Ru1 O021 176.9(3) . . . ? C12 Ru1 N101 98.2(4) . . . ? O011 Ru1 O021 83.94(18) . . . ? O011 Ru1 N101 83.5(2) . . . ? O021 Ru1 N101 82.6(2) . . . ? Ru1 Ru2 C21 93.9(3) . . . ? Ru1 Ru2 C22 95.3(3) . . . ? Ru1 Ru2 O012 84.23(16) . . . ? Ru1 Ru2 O022 82.93(17) . . . ? Ru1 Ru2 N201 162.73(15) . . . ? C21 Ru2 C22 89.4(3) . . . ? C21 Ru2 O012 176.5(3) . . . ? C21 Ru2 O022 92.5(3) . . . ? C21 Ru2 N201 97.5(3) . . . ? C22 Ru2 O012 93.7(3) . . . ? C22 Ru2 O022 177.5(3) . . . ? C22 Ru2 N201 97.8(3) . . . ? O012 Ru2 O022 84.35(19) . . . ? O012 Ru2 N201 83.7(2) . . . ? O022 Ru2 N201 83.6(2) . . . ? Ru1 C11 O11 176.8(7) . . . ? Ru1 C12 O12 178.3(9) . . . ? Ru2 C21 O21 177.1(7) . . . ? Ru2 C22 O22 180.0(7) . . . ? Ru1 O011 C011 123.9(5) . . . ? Ru2 O012 C011 121.2(4) . . . ? O011 C011 O012 124.8(6) . . . ? O011 C011 C012 117.0(8) . . . ? O012 C011 C012 118.2(7) . . . ? C011 C012 C013 110.9(7) . . . ? C011 C012 H012a 109.8(8) . . . ? C011 C012 H012b 108.6(8) . . . ? C013 C012 H012a 110.3(9) . . . ? C013 C012 H012b 108.8(9) . . . ? H012a C012 H012b 108.3(8) . . . ? C012 C013 H013a 107.2(11) . . . ? C012 C013 H013b 109.0(10) . . . ? C012 C013 H013c 112.9(10) . . . ? H013a C013 H013b 107.1(11) . . . ? H013a C013 H013c 110.4(11) . . . ? H013b C013 H013c 110.1(12) . . . ? Ru1 O021 C021 121.9(4) . . . ? Ru2 O022 C021 123.5(5) . . . ? O021 C021 O022 124.8(6) . . . ? O021 C021 C022 117.6(8) . . . ? O022 C021 C022 117.6(8) . . . ? C021 C022 C023 116.3(8) . . . ? C021 C022 H022a 109.7(9) . . . ? C021 C022 H022b 109.3(8) . . . ? C023 C022 H022a 106.4(9) . . . ? C023 C022 H022b 107.9(10) . . . ? H022a C022 H022b 106.9(8) . . . ? C022 C023 H023a 105.8(8) . . . ? C022 C023 H023b 109.0(13) . . . ? C022 C023 H023c 113.7(10) . . . ? H023a C023 H023b 107.3(11) . . . ? H023a C023 H023c 110.3(15) . . . ? H023b C023 H023c 110.5(10) . . . ? Ru1 N101 C102 122.4(6) . . . ? Ru1 N101 C106 120.4(6) . . . ? C102 N101 C106 117.2(8) . . . ? N101 C102 C103 122.8(10) . . . ? N101 C102 H102 117.6(10) . . . ? C103 C102 H102 119.5(11) . . . ? C102 C103 C104 120.2(12) . . . ? C102 C103 H103 117.6(13) . . . ? C104 C103 H103 122.3(14) . . . ? C103 C104 C105 118.5(12) . . . ? C103 C104 H104 120.2(14) . . . ? C105 C104 H104 121.3(16) . . . ? C104 C105 C106 119.1(12) . . . ? C104 C105 H105 120.5(13) . . . ? C106 C105 H105 120.3(12) . . . ? N101 C106 C105 122.1(10) . . . ? N101 C106 H106 118.8(10) . . . ? C105 C106 H106 119.1(10) . . . ? Ru2 N201 C202 121.8(6) . . . ? Ru2 N201 C206 121.9(5) . . . ? C202 N201 C206 116.3(8) . . . ? N201 C202 C203 123.4(8) . . . ? N201 C202 H202 118.4(9) . . . ? C203 C202 H202 118.2(8) . . . ? C202 C203 C204 118.5(8) . . . ? C202 C203 H203 119.4(10) . . . ? C204 C203 H203 122.1(11) . . . ? C203 C204 C205 118.8(10) . . . ? C203 C204 H204 119.6(10) . . . ? C205 C204 H204 121.6(11) . . . ? C204 C205 C206 119.8(10) . . . ? C204 C205 H205 120.7(11) . . . ? C206 C205 H205 119.5(9) . . . ? N201 C206 C205 123.1(8) . . . ? N201 C206 H206 117.9(9) . . . ? C205 C206 H206 118.9(10) . . . ? 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 12 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -17 _reflns_limit_l_max 16 _reflns_number_total 4095 #ActaC _reflns_number_gt 2716 #ActaC _reflns_threshold_expression 'I >3.000 sigma(I)' _reflns_d_resolution_high .841 _reflns_d_resolution_low 10.292 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 4.037 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _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 ? #===END #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end