Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_General _journal_coden_Cambridge 222 #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name 'Masayoshi Onishi' _publ_contact_author_address ; Department of Applied Chemistry Faculty of Engineering Nagasaki University Nagasaki 852-8521 Japan ; _publ_contact_author_email onishi@net.nagasaki-u.ac.jp _publ_contact_author_fax +81-95-847-6749 _publ_contact_author_phone '+81-95-847-1111 ext.2740' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Synthesis, structure and reactions of co-ordinatively unsaturated [RuCl(CO)(dppf)(PPh3)]BF4 where dppf is trans-spanning 1,1'-bis(diphenylphosphino)ferrocene. ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address 'Hiroyuki Kawano' ; Graduate School of Science and Technology Nagasaki University Nagasaki 852-8521 Japan ; 'Yoshimasa Nishimura' ; Department of Applied Chemistry Faculty of Engineering Nagasaki University Nagasaki 852-8521 Japan ; 'Masayoshi Onishi' ; Department of Applied Chemistry Faculty of Engineering Nagasaki University Nagasaki 852-8521 Japan ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_0327.1st _database_code_CSD 175670 _audit_creation_date 'Tue Jan 21 14:35:04 2003' _audit_creation_method 'by teXsan' _audit_update_record 'Wed Feb 19 2003' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C54 H45 B Cl3 F4 Fe O P3 Ru ' _chemical_formula_moiety 'C53 H43 Cl Fe O P3 Ru 1+, B F4 1-, C H2 Cl2' _chemical_formula_weight 1152.95 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.684(1) _cell_length_b 14.740(2) _cell_length_c 22.685(2) _cell_angle_alpha 90 _cell_angle_beta 107.982(1) _cell_angle_gamma 90 _cell_volume 4987.9(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour deep _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2336 _exptl_absorpt_coefficient_mu 0.905 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.655 _exptl_absorpt_correction_T_max 0.930 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC7' _diffrn_measurement_method \w _diffrn_reflns_number 44166 _diffrn_reflns_av_R_equivalents 0.096 _diffrn_reflns_theta_max 27.59 _diffrn_measured_fraction_theta_max 0.4997 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.4997 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The CH2Cl2 molecule is disordered. The occupancies of Cl(3) and Cl(4) are fixed at 0.52 and 0.48, respectively. The hydrogen atoms of the CH2Cl2 molecule are neglected in the refinement because of the difficulty in treating the disordered hydrogen atoms. ; _reflns_number_total 3765 _reflns_number_gt 6055 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1451 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 11341 _refine_ls_number_parameters 623 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.07 _refine_diff_density_min -1.14 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Fe Fe 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.79085(3) 0.18350(3) 0.18979(2) 0.0274(1) Uani 1.00 d . . . Fe(1) Fe 0.94675(5) 0.08736(5) 0.14225(3) 0.0341(2) Uani 1.00 d . . . Cl(1) Cl 0.89016(9) 0.31148(9) 0.22289(6) 0.0449(4) Uani 1.00 d . . . Cl(2) Cl 0.2306(4) 0.3035(3) 0.3332(3) 0.249(3) Uani 1.00 d . . . Cl(3) Cl 0.2457(6) 0.1212(5) 0.3389(4) 0.165(3) Uani 0.52 d P . . Cl(4) Cl 0.349(2) 0.176(1) 0.391(2) 0.47(2) Uani 0.48 d P . . P(1) P 0.87763(9) 0.10179(9) 0.27702(6) 0.0348(4) Uani 1.00 d . . . P(2) P 0.75249(9) 0.22167(9) 0.08314(6) 0.0308(3) Uani 1.00 d . . . P(3) P 0.68362(8) 0.25698(9) 0.22396(6) 0.0311(3) Uani 1.00 d . . . F(1) F 0.2665(3) 0.2620(3) 0.0312(2) 0.091(2) Uani 1.00 d . . . F(2) F 0.2636(4) 0.1199(4) 0.0002(3) 0.143(3) Uani 1.00 d . . . F(3) F 0.3397(3) 0.1556(4) 0.0962(2) 0.122(2) Uani 1.00 d . . . F(4) F 0.1913(3) 0.1578(3) 0.0667(2) 0.101(2) Uani 1.00 d . . . O(1) O 0.6870(3) 0.0168(3) 0.1454(2) 0.051(1) Uani 1.00 d . . . C(1) C 0.7230(4) 0.0792(4) 0.1627(2) 0.039(2) Uani 1.00 d . . . C(2) C 0.9570(3) 0.0720(4) 0.2372(2) 0.041(2) Uani 1.00 d . . . C(3) C 0.9611(4) -0.0132(4) 0.2079(3) 0.052(2) Uani 1.00 d . . . C(4) C 1.0364(5) -0.0107(5) 0.1860(3) 0.060(2) Uani 1.00 d . . . C(5) C 1.0756(4) 0.0746(5) 0.1981(3) 0.058(2) Uani 1.00 d . . . C(6) C 1.0279(4) 0.1273(4) 0.2291(3) 0.052(2) Uani 1.00 d . . . C(7) C 0.8431(3) 0.1539(3) 0.0735(2) 0.035(1) Uani 1.00 d . . . C(8) C 0.8428(4) 0.0584(4) 0.0636(3) 0.044(2) Uani 1.00 d . . . C(9) C 0.9270(4) 0.0361(4) 0.0554(3) 0.050(2) Uani 1.00 d . . . C(10) C 0.9796(4) 0.1146(4) 0.0640(3) 0.050(2) Uani 1.00 d . . . C(11) C 0.9290(3) 0.1876(4) 0.0751(2) 0.040(1) Uani 1.00 d . . . C(12) C 0.8353(4) -0.0060(3) 0.2962(2) 0.039(2) Uani 1.00 d . . . C(13) C 0.7475(4) -0.0122(4) 0.2935(3) 0.053(2) Uani 1.00 d . . . C(14) C 0.7144(5) -0.0914(5) 0.3107(3) 0.069(2) Uani 1.00 d . . . C(15) C 0.7696(6) -0.1637(5) 0.3317(4) 0.080(3) Uani 1.00 d . . . C(16) C 0.8596(6) -0.1576(4) 0.3361(3) 0.071(2) Uani 1.00 d . . . C(17) C 0.8932(4) -0.0795(4) 0.3183(3) 0.054(2) Uani 1.00 d . . . C(18) C 0.9442(3) 0.1419(4) 0.3532(2) 0.040(2) Uani 1.00 d . . . C(19) C 0.9318(4) 0.1049(4) 0.4068(3) 0.050(2) Uani 1.00 d . . . C(20) C 0.9811(5) 0.1344(5) 0.4653(3) 0.061(2) Uani 1.00 d . . . C(21) C 1.0438(4) 0.2001(5) 0.4718(3) 0.062(2) Uani 1.00 d . . . C(22) C 1.0574(4) 0.2387(5) 0.4201(3) 0.061(2) Uani 1.00 d . . . C(23) C 1.0070(4) 0.2111(4) 0.3604(3) 0.052(2) Uani 1.00 d . . . C(24) C 0.7638(3) 0.3304(3) 0.0470(2) 0.036(1) Uani 1.00 d . . . C(25) C 0.8266(4) 0.3946(4) 0.0791(3) 0.048(2) Uani 1.00 d . . . C(26) C 0.8331(5) 0.4775(4) 0.0510(3) 0.064(2) Uani 1.00 d . . . C(27) C 0.7788(5) 0.4961(5) -0.0084(4) 0.072(3) Uani 1.00 d . . . C(28) C 0.7197(5) 0.4335(5) -0.0399(3) 0.067(2) Uani 1.00 d . . . C(29) C 0.7107(4) 0.3516(4) -0.0126(3) 0.053(2) Uani 1.00 d . . . C(30) C 0.6524(3) 0.1727(3) 0.0303(2) 0.036(1) Uani 1.00 d . . . C(31) C 0.6534(4) 0.1252(5) -0.0218(3) 0.067(2) Uani 1.00 d . . . C(32) C 0.5754(6) 0.0901(6) -0.0604(4) 0.096(3) Uani 1.00 d . . . C(33) C 0.4952(5) 0.1023(6) -0.0500(4) 0.091(3) Uani 1.00 d . . . C(34) C 0.4940(4) 0.1484(7) 0.0015(4) 0.088(3) Uani 1.00 d . . . C(35) C 0.5714(4) 0.1835(5) 0.0412(3) 0.057(2) Uani 1.00 d . . . C(36) C 0.7308(3) 0.3320(3) 0.2896(2) 0.032(1) Uani 1.00 d . . . C(37) C 0.7092(4) 0.4230(4) 0.2889(3) 0.043(2) Uani 1.00 d . . . C(38) C 0.7444(4) 0.4765(4) 0.3411(3) 0.051(2) Uani 1.00 d . . . C(39) C 0.8017(4) 0.4407(4) 0.3941(3) 0.049(2) Uani 1.00 d . . . C(40) C 0.8235(4) 0.3511(5) 0.3954(3) 0.053(2) Uani 1.00 d . . . C(41) C 0.7880(4) 0.2968(4) 0.3440(3) 0.046(2) Uani 1.00 d . . . C(42) C 0.6051(3) 0.1875(4) 0.2497(2) 0.040(1) Uani 1.00 d . . . C(43) C 0.5553(4) 0.1214(4) 0.2116(3) 0.050(2) Uani 1.00 d . . . C(44) C 0.4935(4) 0.0707(5) 0.2297(4) 0.070(2) Uani 1.00 d . . . C(45) C 0.4829(5) 0.0852(6) 0.2869(4) 0.095(3) Uani 1.00 d . . . C(46) C 0.5294(6) 0.1514(7) 0.3236(4) 0.102(3) Uani 1.00 d . . . C(47) C 0.5914(4) 0.2029(5) 0.3064(3) 0.066(2) Uani 1.00 d . . . C(48) C 0.6094(3) 0.3310(3) 0.1666(2) 0.037(1) Uani 1.00 d . . . C(49) C 0.6472(3) 0.3951(4) 0.1377(2) 0.040(2) Uani 1.00 d . . . C(50) C 0.5940(4) 0.4510(4) 0.0920(3) 0.052(2) Uani 1.00 d . . . C(51) C 0.5020(4) 0.4422(4) 0.0740(3) 0.057(2) Uani 1.00 d . . . C(52) C 0.4639(4) 0.3797(5) 0.1029(3) 0.060(2) Uani 1.00 d . . . C(53) C 0.5159(4) 0.3247(4) 0.1489(3) 0.046(2) Uani 1.00 d . . . C(54) C 0.2735(10) 0.220(1) 0.3856(6) 0.171(6) Uani 1.00 d . . . B(1) B 0.2661(5) 0.1733(5) 0.0485(4) 0.056(2) Uani 1.00 d . . . H(1) H 0.9189 -0.0634 0.2035 0.0645 Uiso 1.00 calc . . . H(2) H 1.0572 -0.0600 0.1660 0.0720 Uiso 1.00 calc . . . H(3) H 1.1281 0.0952 0.1873 0.0675 Uiso 1.00 calc . . . H(4) H 1.0404 0.1908 0.2427 0.0659 Uiso 1.00 calc . . . H(5) H 0.7949 0.0167 0.0636 0.0532 Uiso 1.00 calc . . . H(6) H 0.9446 -0.0237 0.0450 0.0604 Uiso 1.00 calc . . . H(7) H 1.0407 0.1179 0.0631 0.0606 Uiso 1.00 calc . . . H(8) H 0.9487 0.2507 0.0826 0.0501 Uiso 1.00 calc . . . H(9) H 0.7087 0.0383 0.2795 0.0631 Uiso 1.00 calc . . . H(10) H 0.6528 -0.0955 0.3080 0.0822 Uiso 1.00 calc . . . H(11) H 0.7466 -0.2182 0.3432 0.0955 Uiso 1.00 calc . . . H(12) H 0.8984 -0.2076 0.3515 0.0848 Uiso 1.00 calc . . . H(13) H 0.9548 -0.0754 0.3210 0.0646 Uiso 1.00 calc . . . H(14) H 0.8885 0.0582 0.4029 0.0600 Uiso 1.00 calc . . . H(15) H 0.9708 0.1087 0.5009 0.0728 Uiso 1.00 calc . . . H(16) H 1.0785 0.2195 0.5120 0.0741 Uiso 1.00 calc . . . H(17) H 1.1015 0.2847 0.4250 0.0735 Uiso 1.00 calc . . . H(18) H 1.0157 0.2393 0.3251 0.0624 Uiso 1.00 calc . . . H(19) H 0.8648 0.3818 0.1199 0.0581 Uiso 1.00 calc . . . H(20) H 0.8754 0.5216 0.0730 0.0766 Uiso 1.00 calc . . . H(21) H 0.7831 0.5530 -0.0270 0.0859 Uiso 1.00 calc . . . H(22) H 0.6838 0.4456 -0.0812 0.0806 Uiso 1.00 calc . . . H(23) H 0.6673 0.3090 -0.0352 0.0640 Uiso 1.00 calc . . . H(24) H 0.7081 0.1168 -0.0309 0.0802 Uiso 1.00 calc . . . H(25) H 0.5772 0.0561 -0.0956 0.1151 Uiso 1.00 calc . . . H(26) H 0.4414 0.0791 -0.0780 0.1095 Uiso 1.00 calc . . . H(27) H 0.4389 0.1565 0.0102 0.1061 Uiso 1.00 calc . . . H(28) H 0.5692 0.2159 0.0770 0.0684 Uiso 1.00 calc . . . H(29) H 0.6697 0.4491 0.2523 0.0514 Uiso 1.00 calc . . . H(30) H 0.7286 0.5388 0.3399 0.0616 Uiso 1.00 calc . . . H(31) H 0.8261 0.4778 0.4295 0.0589 Uiso 1.00 calc . . . H(32) H 0.8636 0.3256 0.4321 0.0636 Uiso 1.00 calc . . . H(33) H 0.8031 0.2342 0.3461 0.0551 Uiso 1.00 calc . . . H(34) H 0.5634 0.1105 0.1724 0.0597 Uiso 1.00 calc . . . H(35) H 0.4584 0.0260 0.2027 0.0842 Uiso 1.00 calc . . . H(36) H 0.4429 0.0484 0.3005 0.1138 Uiso 1.00 calc . . . H(37) H 0.5193 0.1630 0.3622 0.1213 Uiso 1.00 calc . . . H(38) H 0.6245 0.2487 0.3334 0.0793 Uiso 1.00 calc . . . H(39) H 0.7107 0.4007 0.1494 0.0480 Uiso 1.00 calc . . . H(40) H 0.6209 0.4955 0.0731 0.0628 Uiso 1.00 calc . . . H(41) H 0.4653 0.4791 0.0417 0.0688 Uiso 1.00 calc . . . H(42) H 0.4005 0.3744 0.0910 0.0716 Uiso 1.00 calc . . . H(43) H 0.4882 0.2822 0.1688 0.0551 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0263(2) 0.0300(2) 0.0256(2) -0.0018(2) 0.0078(2) -0.0022(2) Fe(1) 0.0325(4) 0.0385(4) 0.0333(4) 0.0058(3) 0.0132(3) 0.0009(3) Cl(1) 0.0458(7) 0.0458(7) 0.0415(8) -0.0113(7) 0.0113(6) -0.0053(6) Cl(2) 0.341(7) 0.169(4) 0.247(5) -0.011(4) 0.105(5) 0.073(4) Cl(3) 0.161(8) 0.108(5) 0.190(8) 0.020(4) 0.001(5) -0.015(4) Cl(4) 0.46(4) 0.22(1) 0.94(6) 0.15(2) 0.52(4) 0.13(2) P(1) 0.0322(7) 0.0419(8) 0.0299(7) 0.0043(6) 0.0088(6) 0.0023(6) P(2) 0.0289(7) 0.0375(7) 0.0264(7) -0.0002(6) 0.0091(6) 0.0007(6) P(3) 0.0291(7) 0.0348(7) 0.0300(7) 0.0027(6) 0.0098(6) -0.0007(6) F(1) 0.100(3) 0.069(3) 0.100(3) -0.020(2) 0.026(3) 0.014(2) F(2) 0.171(6) 0.116(4) 0.157(6) -0.035(4) 0.071(5) -0.076(4) F(3) 0.066(3) 0.168(5) 0.113(4) 0.004(3) -0.001(3) 0.064(4) F(4) 0.064(3) 0.086(3) 0.164(5) 0.008(2) 0.052(3) 0.039(3) O(1) 0.059(3) 0.047(2) 0.044(2) -0.008(2) 0.012(2) -0.008(2) C(1) 0.031(3) 0.054(4) 0.033(3) 0.006(3) 0.011(3) 0.011(3) C(2) 0.037(3) 0.057(3) 0.027(3) 0.008(3) 0.007(2) 0.007(2) C(3) 0.073(4) 0.042(3) 0.046(4) 0.017(3) 0.026(3) 0.011(3) C(4) 0.070(4) 0.068(4) 0.049(4) 0.044(4) 0.029(4) 0.020(3) C(5) 0.033(3) 0.098(5) 0.043(4) 0.019(3) 0.012(3) 0.009(4) C(6) 0.034(3) 0.083(4) 0.038(3) 0.005(3) 0.010(3) 0.002(3) C(7) 0.037(3) 0.041(3) 0.027(3) 0.006(2) 0.009(2) 0.000(2) C(8) 0.046(3) 0.041(3) 0.046(4) 0.000(3) 0.016(3) -0.009(3) C(9) 0.058(4) 0.058(4) 0.036(3) 0.013(3) 0.016(3) -0.011(3) C(10) 0.043(3) 0.071(4) 0.042(3) 0.013(3) 0.021(3) 0.013(3) C(11) 0.029(3) 0.051(3) 0.042(3) 0.003(3) 0.015(2) 0.009(3) C(12) 0.048(3) 0.040(3) 0.029(3) 0.000(3) 0.011(3) 0.004(2) C(13) 0.051(4) 0.058(4) 0.054(4) 0.000(3) 0.024(3) 0.016(3) C(14) 0.067(5) 0.072(5) 0.072(5) -0.011(4) 0.029(4) 0.015(4) C(15) 0.106(7) 0.064(5) 0.072(5) -0.018(5) 0.032(5) 0.021(4) C(16) 0.102(6) 0.052(4) 0.058(5) 0.018(4) 0.023(4) 0.019(3) C(17) 0.066(4) 0.053(4) 0.043(4) 0.008(3) 0.018(3) 0.016(3) C(18) 0.031(3) 0.057(3) 0.030(3) 0.009(3) 0.006(2) 0.003(3) C(19) 0.051(4) 0.064(4) 0.037(3) 0.003(3) 0.016(3) 0.000(3) C(20) 0.070(4) 0.077(5) 0.036(4) 0.003(4) 0.017(3) -0.004(3) C(21) 0.055(4) 0.093(5) 0.031(3) 0.016(4) 0.005(3) -0.016(3) C(22) 0.048(4) 0.077(5) 0.054(4) -0.010(3) 0.008(3) -0.014(4) C(23) 0.049(4) 0.065(4) 0.039(3) 0.000(3) 0.009(3) -0.005(3) C(24) 0.038(3) 0.040(3) 0.032(3) 0.005(2) 0.014(2) 0.007(2) C(25) 0.053(4) 0.049(3) 0.044(4) 0.003(3) 0.015(3) 0.005(3) C(26) 0.071(5) 0.050(4) 0.076(5) -0.017(3) 0.030(4) 0.006(4) C(27) 0.077(5) 0.060(4) 0.088(6) 0.013(4) 0.040(5) 0.032(4) C(28) 0.068(5) 0.068(5) 0.059(5) 0.008(4) 0.010(4) 0.032(4) C(29) 0.060(4) 0.053(3) 0.043(4) 0.002(3) 0.010(3) 0.013(3) C(30) 0.033(3) 0.042(3) 0.031(3) -0.003(2) 0.007(2) -0.002(2) C(31) 0.041(4) 0.101(5) 0.051(4) 0.007(4) 0.004(3) -0.032(4) C(32) 0.073(5) 0.133(7) 0.072(6) 0.004(5) 0.007(5) -0.062(5) C(33) 0.055(5) 0.114(7) 0.084(6) -0.028(5) -0.009(4) -0.044(5) C(34) 0.036(4) 0.149(8) 0.076(5) -0.019(4) 0.011(4) -0.041(5) C(35) 0.036(3) 0.087(5) 0.047(4) -0.003(3) 0.011(3) -0.027(3) C(36) 0.029(3) 0.039(3) 0.032(3) 0.000(2) 0.015(2) -0.004(2) C(37) 0.042(3) 0.043(3) 0.040(3) 0.000(3) 0.009(3) -0.001(3) C(38) 0.064(4) 0.043(3) 0.052(4) -0.008(3) 0.025(3) -0.014(3) C(39) 0.046(3) 0.063(4) 0.041(4) -0.011(3) 0.018(3) -0.019(3) C(40) 0.047(3) 0.073(4) 0.036(3) 0.011(3) 0.010(3) -0.004(3) C(41) 0.043(3) 0.053(4) 0.040(3) 0.014(3) 0.010(3) -0.005(3) C(42) 0.037(3) 0.043(3) 0.042(3) 0.000(3) 0.014(3) 0.002(3) C(43) 0.034(3) 0.061(4) 0.056(4) -0.013(3) 0.015(3) -0.010(3) C(44) 0.046(4) 0.079(5) 0.080(5) -0.025(4) 0.012(4) -0.011(4) C(45) 0.082(6) 0.140(8) 0.066(5) -0.060(6) 0.027(5) 0.003(5) C(46) 0.093(6) 0.167(8) 0.058(5) -0.073(6) 0.043(5) -0.020(5) C(47) 0.065(4) 0.093(5) 0.047(4) -0.032(4) 0.027(4) -0.013(3) C(48) 0.032(3) 0.045(3) 0.034(3) 0.008(2) 0.012(2) -0.005(2) C(49) 0.039(3) 0.046(3) 0.035(3) 0.003(3) 0.011(3) -0.002(2) C(50) 0.059(4) 0.056(4) 0.046(4) 0.015(3) 0.021(3) 0.015(3) C(51) 0.059(4) 0.072(4) 0.040(4) 0.029(4) 0.013(3) 0.015(3) C(52) 0.041(3) 0.084(5) 0.049(4) 0.023(3) 0.007(3) 0.007(4) C(53) 0.040(3) 0.058(4) 0.038(3) 0.010(3) 0.010(3) -0.002(3) C(54) 0.15(1) 0.25(2) 0.116(10) 0.08(1) 0.045(9) 0.03(1) B(1) 0.052(4) 0.049(4) 0.063(5) -0.006(4) 0.012(4) -0.001(4) #------------------------------------------------------------------------------ _computing_data_collection D*TREK _computing_cell_refinement D*TREK _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru(1) Cl(1) 2.414(1) . . yes Ru(1) P(1) 2.357(1) . . yes Ru(1) P(2) 2.373(1) . . yes Ru(1) P(3) 2.325(1) . . yes Ru(1) C(1) 1.862(6) . . yes Fe(1) C(2) 2.122(5) . . yes Fe(1) C(3) 2.064(5) . . yes Fe(1) C(4) 2.047(6) . . yes Fe(1) C(5) 2.035(6) . . yes Fe(1) C(6) 2.073(6) . . yes Fe(1) C(7) 2.114(5) . . yes Fe(1) C(8) 2.056(6) . . yes Fe(1) C(9) 2.042(5) . . yes Fe(1) C(10) 2.035(5) . . yes Fe(1) C(11) 2.078(5) . . yes Cl(2) C(54) 1.70(1) . . yes Cl(3) Cl(4) 1.86(3) . . yes Cl(3) C(54) 1.78(2) . . yes Cl(4) C(54) 1.33(2) . . yes P(1) C(2) 1.803(5) . . yes P(1) C(12) 1.827(5) . . yes P(1) C(18) 1.819(5) . . yes P(2) C(7) 1.805(5) . . yes P(2) C(24) 1.834(5) . . yes P(2) C(30) 1.806(5) . . yes P(3) C(36) 1.817(5) . . yes P(3) C(42) 1.831(5) . . yes P(3) C(48) 1.817(5) . . yes F(1) B(1) 1.366(8) . . yes F(2) B(1) 1.339(9) . . yes F(3) B(1) 1.341(9) . . yes F(4) B(1) 1.378(8) . . yes O(1) C(1) 1.088(6) . . yes C(2) C(3) 1.431(8) . . yes C(2) C(6) 1.436(8) . . yes C(3) C(4) 1.418(8) . . yes C(4) C(5) 1.389(9) . . yes C(5) C(6) 1.410(8) . . yes C(7) C(8) 1.425(7) . . yes C(7) C(11) 1.424(7) . . yes C(8) C(9) 1.428(7) . . yes C(9) C(10) 1.400(8) . . yes C(10) C(11) 1.406(7) . . yes C(12) C(13) 1.361(8) . . yes C(12) C(17) 1.403(7) . . yes C(13) C(14) 1.383(8) . . yes C(14) C(15) 1.362(10) . . yes C(15) C(16) 1.39(1) . . yes C(16) C(17) 1.376(8) . . yes C(18) C(19) 1.401(7) . . yes C(18) C(23) 1.391(8) . . yes C(19) C(20) 1.383(8) . . yes C(20) C(21) 1.356(9) . . yes C(21) C(22) 1.376(9) . . yes C(22) C(23) 1.401(8) . . yes C(24) C(25) 1.398(7) . . yes C(24) C(29) 1.387(8) . . yes C(25) C(26) 1.397(8) . . yes C(26) C(27) 1.381(10) . . yes C(27) C(28) 1.347(10) . . yes C(28) C(29) 1.382(8) . . yes C(30) C(31) 1.378(7) . . yes C(30) C(35) 1.377(7) . . yes C(31) C(32) 1.367(9) . . yes C(32) C(33) 1.36(1) . . yes C(33) C(34) 1.36(1) . . yes C(34) C(35) 1.370(9) . . yes C(36) C(37) 1.382(7) . . yes C(36) C(41) 1.384(7) . . yes C(37) C(38) 1.387(8) . . yes C(38) C(39) 1.365(8) . . yes C(39) C(40) 1.363(8) . . yes C(40) C(41) 1.381(8) . . yes C(42) C(43) 1.374(7) . . yes C(42) C(47) 1.387(8) . . yes C(43) C(44) 1.383(8) . . yes C(44) C(45) 1.375(10) . . yes C(45) C(46) 1.34(1) . . yes C(46) C(47) 1.382(9) . . yes C(48) C(49) 1.383(7) . . yes C(48) C(53) 1.399(7) . . yes C(49) C(50) 1.385(8) . . yes C(50) C(51) 1.380(8) . . yes C(51) C(52) 1.370(9) . . yes C(52) C(53) 1.372(8) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ru(1) P(1) 89.32(5) . . . yes Cl(1) Ru(1) P(2) 93.90(5) . . . yes Cl(1) Ru(1) P(3) 89.76(5) . . . yes Cl(1) Ru(1) C(1) 174.7(2) . . . yes P(1) Ru(1) P(2) 151.15(5) . . . yes P(1) Ru(1) P(3) 104.34(5) . . . yes P(1) Ru(1) C(1) 88.8(2) . . . yes P(2) Ru(1) P(3) 104.33(5) . . . yes P(2) Ru(1) C(1) 85.4(2) . . . yes P(3) Ru(1) C(1) 95.5(2) . . . yes C(2) Fe(1) C(3) 39.9(2) . . . yes C(2) Fe(1) C(4) 66.9(2) . . . yes C(2) Fe(1) C(5) 67.0(2) . . . yes C(2) Fe(1) C(6) 40.0(2) . . . yes C(2) Fe(1) C(7) 126.8(2) . . . yes C(2) Fe(1) C(8) 130.5(2) . . . yes C(2) Fe(1) C(9) 151.7(2) . . . yes C(2) Fe(1) C(10) 161.1(2) . . . yes C(2) Fe(1) C(11) 140.4(2) . . . yes C(3) Fe(1) C(4) 40.3(2) . . . yes C(3) Fe(1) C(5) 67.6(3) . . . yes C(3) Fe(1) C(6) 67.7(3) . . . yes C(3) Fe(1) C(7) 138.9(2) . . . yes C(3) Fe(1) C(8) 111.0(2) . . . yes C(3) Fe(1) C(9) 112.4(2) . . . yes C(3) Fe(1) C(10) 140.4(2) . . . yes C(3) Fe(1) C(11) 178.6(2) . . . yes C(4) Fe(1) C(5) 39.8(3) . . . yes C(4) Fe(1) C(6) 67.2(3) . . . yes C(4) Fe(1) C(7) 160.3(2) . . . yes C(4) Fe(1) C(8) 121.1(3) . . . yes C(4) Fe(1) C(9) 94.7(2) . . . yes C(4) Fe(1) C(10) 103.9(2) . . . yes C(4) Fe(1) C(11) 140.7(2) . . . yes C(5) Fe(1) C(6) 40.1(2) . . . yes C(5) Fe(1) C(7) 153.0(2) . . . yes C(5) Fe(1) C(8) 152.8(2) . . . yes C(5) Fe(1) C(9) 113.1(2) . . . yes C(5) Fe(1) C(10) 95.2(2) . . . yes C(5) Fe(1) C(11) 113.9(2) . . . yes C(6) Fe(1) C(7) 132.5(2) . . . yes C(6) Fe(1) C(8) 166.6(2) . . . yes C(6) Fe(1) C(9) 152.6(2) . . . yes C(6) Fe(1) C(10) 121.7(2) . . . yes C(6) Fe(1) C(11) 113.5(2) . . . yes C(7) Fe(1) C(8) 39.9(2) . . . yes C(7) Fe(1) C(9) 66.9(2) . . . yes C(7) Fe(1) C(10) 67.0(2) . . . yes C(7) Fe(1) C(11) 39.7(2) . . . yes C(8) Fe(1) C(9) 40.8(2) . . . yes C(8) Fe(1) C(10) 68.4(2) . . . yes C(8) Fe(1) C(11) 67.7(2) . . . yes C(9) Fe(1) C(10) 40.2(2) . . . yes C(9) Fe(1) C(11) 67.1(2) . . . yes C(10) Fe(1) C(11) 40.0(2) . . . yes Cl(4) Cl(3) C(54) 42.6(5) . . . yes Cl(3) Cl(4) C(54) 65(1) . . . yes Ru(1) P(1) C(2) 90.7(2) . . . yes Ru(1) P(1) C(12) 119.1(2) . . . yes Ru(1) P(1) C(18) 130.1(2) . . . yes C(2) P(1) C(12) 105.4(2) . . . yes C(2) P(1) C(18) 105.8(2) . . . yes C(12) P(1) C(18) 101.6(2) . . . yes Ru(1) P(2) C(7) 91.8(2) . . . yes Ru(1) P(2) C(24) 129.3(2) . . . yes Ru(1) P(2) C(30) 118.5(2) . . . yes C(7) P(2) C(24) 103.9(2) . . . yes C(7) P(2) C(30) 104.7(2) . . . yes C(24) P(2) C(30) 103.7(2) . . . yes Ru(1) P(3) C(36) 113.8(2) . . . yes Ru(1) P(3) C(42) 118.2(2) . . . yes Ru(1) P(3) C(48) 114.2(2) . . . yes C(36) P(3) C(42) 102.9(2) . . . yes C(36) P(3) C(48) 103.3(2) . . . yes C(42) P(3) C(48) 102.6(2) . . . yes Ru(1) C(1) O(1) 175.9(5) . . . yes Fe(1) C(2) P(1) 129.4(3) . . . yes Fe(1) C(2) C(3) 67.8(3) . . . yes Fe(1) C(2) C(6) 68.2(3) . . . yes P(1) C(2) C(3) 125.7(4) . . . yes P(1) C(2) C(6) 127.4(4) . . . yes C(3) C(2) C(6) 107.0(5) . . . yes Fe(1) C(3) C(2) 72.2(3) . . . yes Fe(1) C(3) C(4) 69.2(3) . . . yes C(2) C(3) C(4) 107.6(5) . . . yes Fe(1) C(4) C(3) 70.5(3) . . . yes Fe(1) C(4) C(5) 69.6(3) . . . yes C(3) C(4) C(5) 108.6(5) . . . yes Fe(1) C(5) C(4) 70.6(4) . . . yes Fe(1) C(5) C(6) 71.4(3) . . . yes C(4) C(5) C(6) 109.1(5) . . . yes Fe(1) C(6) C(2) 71.8(3) . . . yes Fe(1) C(6) C(5) 68.5(3) . . . yes C(2) C(6) C(5) 107.6(6) . . . yes Fe(1) C(7) P(2) 128.5(3) . . . yes Fe(1) C(7) C(8) 67.8(3) . . . yes Fe(1) C(7) C(11) 68.8(3) . . . yes P(2) C(7) C(8) 126.9(4) . . . yes P(2) C(7) C(11) 125.3(4) . . . yes C(8) C(7) C(11) 107.9(4) . . . yes Fe(1) C(8) C(7) 72.2(3) . . . yes Fe(1) C(8) C(9) 69.1(3) . . . yes C(7) C(8) C(9) 106.8(5) . . . yes Fe(1) C(9) C(8) 70.2(3) . . . yes Fe(1) C(9) C(10) 69.6(3) . . . yes C(8) C(9) C(10) 108.7(5) . . . yes Fe(1) C(10) C(9) 70.2(3) . . . yes Fe(1) C(10) C(11) 71.7(3) . . . yes C(9) C(10) C(11) 108.4(5) . . . yes Fe(1) C(11) C(7) 71.5(3) . . . yes Fe(1) C(11) C(10) 68.4(3) . . . yes C(7) C(11) C(10) 108.1(5) . . . yes P(1) C(12) C(13) 118.9(4) . . . yes P(1) C(12) C(17) 120.9(4) . . . yes C(13) C(12) C(17) 119.9(5) . . . yes C(12) C(13) C(14) 120.3(6) . . . yes C(13) C(14) C(15) 120.4(6) . . . yes C(14) C(15) C(16) 119.8(6) . . . yes C(15) C(16) C(17) 120.4(6) . . . yes C(12) C(17) C(16) 119.1(6) . . . yes P(1) C(18) C(19) 120.3(4) . . . yes P(1) C(18) C(23) 121.9(4) . . . yes C(19) C(18) C(23) 117.8(5) . . . yes C(18) C(19) C(20) 121.6(6) . . . yes C(19) C(20) C(21) 120.0(6) . . . yes C(20) C(21) C(22) 120.0(6) . . . yes C(21) C(22) C(23) 120.9(6) . . . yes C(18) C(23) C(22) 119.6(5) . . . yes P(2) C(24) C(25) 120.6(4) . . . yes P(2) C(24) C(29) 121.4(4) . . . yes C(25) C(24) C(29) 118.0(5) . . . yes C(24) C(25) C(26) 119.5(6) . . . yes C(25) C(26) C(27) 120.6(6) . . . yes C(26) C(27) C(28) 119.8(6) . . . yes C(27) C(28) C(29) 120.7(7) . . . yes C(24) C(29) C(28) 121.3(6) . . . yes P(2) C(30) C(31) 122.4(4) . . . yes P(2) C(30) C(35) 119.7(4) . . . yes C(31) C(30) C(35) 118.0(5) . . . yes C(30) C(31) C(32) 119.8(6) . . . yes C(31) C(32) C(33) 122.0(6) . . . yes C(32) C(33) C(34) 118.3(6) . . . yes C(33) C(34) C(35) 120.7(6) . . . yes C(30) C(35) C(34) 121.1(5) . . . yes P(3) C(36) C(37) 123.0(4) . . . yes P(3) C(36) C(41) 119.4(4) . . . yes C(37) C(36) C(41) 117.5(5) . . . yes C(36) C(37) C(38) 120.7(5) . . . yes C(37) C(38) C(39) 120.8(5) . . . yes C(38) C(39) C(40) 119.1(5) . . . yes C(39) C(40) C(41) 120.6(6) . . . yes C(36) C(41) C(40) 121.2(5) . . . yes P(3) C(42) C(43) 120.2(4) . . . yes P(3) C(42) C(47) 121.1(4) . . . yes C(43) C(42) C(47) 118.6(5) . . . yes C(42) C(43) C(44) 120.7(6) . . . yes C(43) C(44) C(45) 119.7(6) . . . yes C(44) C(45) C(46) 119.9(6) . . . yes C(45) C(46) C(47) 121.2(7) . . . yes C(42) C(47) C(46) 119.7(6) . . . yes P(3) C(48) C(49) 118.4(4) . . . yes P(3) C(48) C(53) 123.3(4) . . . yes C(49) C(48) C(53) 118.3(5) . . . yes C(48) C(49) C(50) 121.0(5) . . . yes C(49) C(50) C(51) 119.9(5) . . . yes C(50) C(51) C(52) 119.5(5) . . . yes C(51) C(52) C(53) 121.1(6) . . . yes C(48) C(53) C(52) 120.2(5) . . . yes Cl(2) C(54) Cl(3) 101.8(7) . . . yes Cl(2) C(54) Cl(4) 124(1) . . . yes Cl(3) C(54) Cl(4) 72(1) . . . yes F(1) B(1) F(2) 109.2(7) . . . yes F(1) B(1) F(3) 109.7(6) . . . yes F(1) B(1) F(4) 108.9(6) . . . yes F(2) B(1) F(3) 110.3(7) . . . yes F(2) B(1) F(4) 109.7(6) . . . yes F(3) B(1) F(4) 109.0(6) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(2) Fe(1) -11.1(4) . . . . yes Ru(1) P(1) C(2) C(3) -100.5(5) . . . . yes Ru(1) P(1) C(2) C(6) 80.1(5) . . . . yes Ru(1) P(1) C(12) C(13) -43.6(5) . . . . yes Ru(1) P(1) C(12) C(17) 141.5(4) . . . . yes Ru(1) P(1) C(18) C(19) 127.8(4) . . . . yes Ru(1) P(1) C(18) C(23) -50.7(5) . . . . yes Ru(1) P(2) C(7) Fe(1) -7.2(3) . . . . yes Ru(1) P(2) C(7) C(8) 82.4(5) . . . . yes Ru(1) P(2) C(7) C(11) -96.9(4) . . . . yes Ru(1) P(2) C(24) C(25) 23.8(5) . . . . yes Ru(1) P(2) C(24) C(29) -156.2(4) . . . . yes Ru(1) P(2) C(30) C(31) -125.5(5) . . . . yes Ru(1) P(2) C(30) C(35) 55.2(5) . . . . yes Ru(1) P(3) C(36) C(37) 124.0(4) . . . . yes Ru(1) P(3) C(36) C(41) -59.0(4) . . . . yes Ru(1) P(3) C(42) C(43) -53.9(5) . . . . yes Ru(1) P(3) C(42) C(47) 129.1(5) . . . . yes Ru(1) P(3) C(48) C(49) -51.9(4) . . . . yes Ru(1) P(3) C(48) C(53) 126.1(4) . . . . yes Fe(1) C(2) P(1) C(12) 109.4(4) . . . . yes Fe(1) C(2) P(1) C(18) -143.5(4) . . . . yes Fe(1) C(2) C(3) C(4) 60.4(4) . . . . yes Fe(1) C(2) C(6) C(5) -59.4(4) . . . . yes Fe(1) C(3) C(2) P(1) 123.5(4) . . . . yes Fe(1) C(3) C(2) C(6) -57.0(4) . . . . yes Fe(1) C(3) C(4) C(5) 59.4(4) . . . . yes Fe(1) C(4) C(3) C(2) -62.4(4) . . . . yes Fe(1) C(4) C(5) C(6) 61.3(4) . . . . yes Fe(1) C(5) C(4) C(3) -59.9(4) . . . . yes Fe(1) C(5) C(6) C(2) 61.5(4) . . . . yes Fe(1) C(6) C(2) P(1) -123.7(4) . . . . yes Fe(1) C(6) C(2) C(3) 56.8(4) . . . . yes Fe(1) C(6) C(5) C(4) -60.8(4) . . . . yes Fe(1) C(7) P(2) C(24) 124.2(3) . . . . yes Fe(1) C(7) P(2) C(30) -127.3(3) . . . . yes Fe(1) C(7) C(8) C(9) -60.7(4) . . . . yes Fe(1) C(7) C(11) C(10) 58.8(4) . . . . yes Fe(1) C(8) C(7) P(2) -122.3(4) . . . . yes Fe(1) C(8) C(7) C(11) 57.2(4) . . . . yes Fe(1) C(8) C(9) C(10) -59.2(4) . . . . yes Fe(1) C(9) C(8) C(7) 62.8(4) . . . . yes Fe(1) C(9) C(10) C(11) -61.8(4) . . . . yes Fe(1) C(10) C(9) C(8) 59.5(4) . . . . yes Fe(1) C(10) C(11) C(7) -60.8(4) . . . . yes Fe(1) C(11) C(7) P(2) 122.8(4) . . . . yes Fe(1) C(11) C(7) C(8) -56.6(4) . . . . yes Fe(1) C(11) C(10) C(9) 60.9(4) . . . . yes Cl(1) Ru(1) P(1) C(2) -82.4(2) . . . . yes Cl(1) Ru(1) P(1) C(12) 169.5(2) . . . . yes Cl(1) Ru(1) P(1) C(18) 29.1(2) . . . . yes Cl(1) Ru(1) P(2) C(7) 90.6(2) . . . . yes Cl(1) Ru(1) P(2) C(24) -19.1(2) . . . . yes Cl(1) Ru(1) P(2) C(30) -161.5(2) . . . . yes Cl(1) Ru(1) P(3) C(36) -30.5(2) . . . . yes Cl(1) Ru(1) P(3) C(42) -151.3(2) . . . . yes Cl(1) Ru(1) P(3) C(48) 87.8(2) . . . . yes Cl(1) Ru(1) C(1) O(1) -15(8) . . . . yes Cl(2) C(54) Cl(3) Cl(4) 123(1) . . . . yes Cl(2) C(54) Cl(4) Cl(3) -92(1) . . . . yes P(1) Ru(1) P(2) C(7) -5.1(2) . . . . yes P(1) Ru(1) P(2) C(24) -114.8(2) . . . . yes P(1) Ru(1) P(2) C(30) 102.8(2) . . . . yes P(1) Ru(1) P(3) C(36) 58.7(2) . . . . yes P(1) Ru(1) P(3) C(42) -62.1(2) . . . . yes P(1) Ru(1) P(3) C(48) 177.0(2) . . . . yes P(1) Ru(1) C(1) O(1) -84(6) . . . . yes P(1) C(2) Fe(1) C(3) -118.7(5) . . . . yes P(1) C(2) Fe(1) C(4) -157.4(5) . . . . yes P(1) C(2) Fe(1) C(5) 159.2(5) . . . . yes P(1) C(2) Fe(1) C(6) 121.1(5) . . . . yes P(1) C(2) Fe(1) C(7) 6.2(5) . . . . yes P(1) C(2) Fe(1) C(8) -45.4(5) . . . . yes P(1) C(2) Fe(1) C(9) -104.5(5) . . . . yes P(1) C(2) Fe(1) C(10) 138.7(6) . . . . yes P(1) C(2) Fe(1) C(11) 59.1(5) . . . . yes P(1) C(2) C(3) C(4) -176.1(4) . . . . yes P(1) C(2) C(6) C(5) 176.9(4) . . . . yes P(1) C(12) C(13) C(14) -176.7(5) . . . . yes P(1) C(12) C(17) C(16) 175.8(5) . . . . yes P(1) C(18) C(19) C(20) -179.6(5) . . . . yes P(1) C(18) C(23) C(22) -179.2(5) . . . . yes P(2) Ru(1) P(1) C(2) 14.5(2) . . . . yes P(2) Ru(1) P(1) C(12) -93.7(2) . . . . yes P(2) Ru(1) P(1) C(18) 126.0(2) . . . . yes P(2) Ru(1) P(3) C(36) -124.5(2) . . . . yes P(2) Ru(1) P(3) C(42) 114.7(2) . . . . yes P(2) Ru(1) P(3) C(48) -6.2(2) . . . . yes P(2) Ru(1) C(1) O(1) 67(6) . . . . yes P(2) C(7) Fe(1) C(2) 8.5(5) . . . . yes P(2) C(7) Fe(1) C(3) 61.6(5) . . . . yes P(2) C(7) Fe(1) C(4) 137.8(6) . . . . yes P(2) C(7) Fe(1) C(5) -104.6(5) . . . . yes P(2) C(7) Fe(1) C(6) -43.7(5) . . . . yes P(2) C(7) Fe(1) C(8) 120.3(5) . . . . yes P(2) C(7) Fe(1) C(9) 159.7(4) . . . . yes P(2) C(7) Fe(1) C(10) -156.5(4) . . . . yes P(2) C(7) Fe(1) C(11) -118.8(5) . . . . yes P(2) C(7) C(8) C(9) 177.0(4) . . . . yes P(2) C(7) C(11) C(10) -178.3(4) . . . . yes P(2) C(24) C(25) C(26) -179.1(4) . . . . yes P(2) C(24) C(29) C(28) -179.6(5) . . . . yes P(2) C(30) C(31) C(32) -179.5(7) . . . . yes P(2) C(30) C(35) C(34) 179.0(6) . . . . yes P(3) Ru(1) P(1) C(2) -172.0(2) . . . . yes P(3) Ru(1) P(1) C(12) 79.9(2) . . . . yes P(3) Ru(1) P(1) C(18) -60.4(2) . . . . yes P(3) Ru(1) P(2) C(7) -178.6(2) . . . . yes P(3) Ru(1) P(2) C(24) 71.7(2) . . . . yes P(3) Ru(1) P(2) C(30) -70.8(2) . . . . yes P(3) Ru(1) C(1) O(1) 171(6) . . . . yes P(3) C(36) C(37) C(38) 177.5(4) . . . . yes P(3) C(36) C(41) C(40) -178.4(4) . . . . yes P(3) C(42) C(43) C(44) -177.7(5) . . . . yes P(3) C(42) C(47) C(46) 177.7(7) . . . . yes P(3) C(48) C(49) C(50) 177.5(4) . . . . yes P(3) C(48) C(53) C(52) -176.5(5) . . . . yes C(1) Ru(1) P(1) C(2) 92.6(2) . . . . yes C(1) Ru(1) P(1) C(12) -15.5(2) . . . . yes C(1) Ru(1) P(1) C(18) -155.8(3) . . . . yes C(1) Ru(1) P(2) C(7) -84.1(2) . . . . yes C(1) Ru(1) P(2) C(24) 166.2(3) . . . . yes C(1) Ru(1) P(2) C(30) 23.8(2) . . . . yes C(1) Ru(1) P(3) C(36) 148.9(2) . . . . yes C(1) Ru(1) P(3) C(42) 28.1(3) . . . . yes C(1) Ru(1) P(3) C(48) -92.9(2) . . . . yes C(2) Fe(1) C(3) C(4) -117.5(6) . . . . yes C(2) Fe(1) C(4) C(3) 38.2(4) . . . . yes C(2) Fe(1) C(4) C(5) -81.3(4) . . . . yes C(2) Fe(1) C(5) C(4) 81.0(4) . . . . yes C(2) Fe(1) C(5) C(6) -38.0(4) . . . . yes C(2) Fe(1) C(6) C(5) 118.1(5) . . . . yes C(2) Fe(1) C(7) C(8) -111.8(3) . . . . yes C(2) Fe(1) C(7) C(11) 127.3(3) . . . . yes C(2) Fe(1) C(8) C(7) 101.9(3) . . . . yes C(2) Fe(1) C(8) C(9) -141.5(4) . . . . yes C(2) Fe(1) C(9) C(8) 86.8(5) . . . . yes C(2) Fe(1) C(9) C(10) -153.4(4) . . . . yes C(2) Fe(1) C(10) C(9) 139.1(7) . . . . yes C(2) Fe(1) C(10) C(11) -102.7(7) . . . . yes C(2) Fe(1) C(11) C(7) -90.8(4) . . . . yes C(2) Fe(1) C(11) C(10) 150.3(4) . . . . yes C(2) P(1) C(12) C(13) -143.3(4) . . . . yes C(2) P(1) C(12) C(17) 41.8(5) . . . . yes C(2) P(1) C(18) C(19) -127.4(5) . . . . yes C(2) P(1) C(18) C(23) 54.1(5) . . . . yes C(2) C(3) Fe(1) C(4) 117.5(6) . . . . yes C(2) C(3) Fe(1) C(5) 80.5(4) . . . . yes C(2) C(3) Fe(1) C(6) 36.9(3) . . . . yes C(2) C(3) Fe(1) C(7) -92.8(4) . . . . yes C(2) C(3) Fe(1) C(8) -128.7(3) . . . . yes C(2) C(3) Fe(1) C(9) -172.8(3) . . . . yes C(2) C(3) Fe(1) C(10) 150.3(4) . . . . yes C(2) C(3) Fe(1) C(11) -104(8) . . . . yes C(2) C(3) C(4) C(5) -3.0(7) . . . . yes C(2) C(6) Fe(1) C(3) -36.9(3) . . . . yes C(2) C(6) Fe(1) C(4) -80.7(4) . . . . yes C(2) C(6) Fe(1) C(5) -118.1(5) . . . . yes C(2) C(6) Fe(1) C(7) 99.9(4) . . . . yes C(2) C(6) Fe(1) C(8) 49(1) . . . . yes C(2) C(6) Fe(1) C(9) -132.7(5) . . . . yes C(2) C(6) Fe(1) C(10) -173.4(3) . . . . yes C(2) C(6) Fe(1) C(11) 142.2(3) . . . . yes C(2) C(6) C(5) C(4) 0.8(7) . . . . yes C(3) Fe(1) C(2) C(6) 120.2(5) . . . . yes C(3) Fe(1) C(4) C(5) -119.5(5) . . . . yes C(3) Fe(1) C(5) C(4) 37.5(3) . . . . yes C(3) Fe(1) C(5) C(6) -81.5(4) . . . . yes C(3) Fe(1) C(6) C(5) 81.2(4) . . . . yes C(3) Fe(1) C(7) C(8) -58.6(4) . . . . yes C(3) Fe(1) C(7) C(11) -179.5(3) . . . . yes C(3) Fe(1) C(8) C(7) 143.0(3) . . . . yes C(3) Fe(1) C(8) C(9) -100.4(4) . . . . yes C(3) Fe(1) C(9) C(8) 96.6(4) . . . . yes C(3) Fe(1) C(9) C(10) -143.6(3) . . . . yes C(3) Fe(1) C(10) C(9) 59.6(5) . . . . yes C(3) Fe(1) C(10) C(11) 177.8(4) . . . . yes C(3) Fe(1) C(11) C(7) 12(8) . . . . yes C(3) Fe(1) C(11) C(10) -106(8) . . . . yes C(3) C(2) Fe(1) C(4) -38.6(4) . . . . yes C(3) C(2) Fe(1) C(5) -82.0(4) . . . . yes C(3) C(2) Fe(1) C(6) -120.2(5) . . . . yes C(3) C(2) Fe(1) C(7) 124.9(4) . . . . yes C(3) C(2) Fe(1) C(8) 73.3(4) . . . . yes C(3) C(2) Fe(1) C(9) 14.2(6) . . . . yes C(3) C(2) Fe(1) C(10) -102.6(8) . . . . yes C(3) C(2) Fe(1) C(11) 177.8(4) . . . . yes C(3) C(2) P(1) C(12) 20.0(6) . . . . yes C(3) C(2) P(1) C(18) 127.2(5) . . . . yes C(3) C(2) C(6) C(5) -2.6(6) . . . . yes C(3) C(4) Fe(1) C(5) 119.5(5) . . . . yes C(3) C(4) Fe(1) C(6) 81.9(4) . . . . yes C(3) C(4) Fe(1) C(7) -99.4(7) . . . . yes C(3) C(4) Fe(1) C(8) -86.3(4) . . . . yes C(3) C(4) Fe(1) C(9) -119.5(4) . . . . yes C(3) C(4) Fe(1) C(10) -159.2(4) . . . . yes C(3) C(4) Fe(1) C(11) -178.5(4) . . . . yes C(3) C(4) C(5) C(6) 1.4(7) . . . . yes C(4) Fe(1) C(2) C(6) 81.5(4) . . . . yes C(4) Fe(1) C(5) C(6) -119.0(5) . . . . yes C(4) Fe(1) C(6) C(5) 37.4(4) . . . . yes C(4) Fe(1) C(7) C(8) 17.6(8) . . . . yes C(4) Fe(1) C(7) C(11) -103.3(7) . . . . yes C(4) Fe(1) C(8) C(7) -173.2(3) . . . . yes C(4) Fe(1) C(8) C(9) -56.6(4) . . . . yes C(4) Fe(1) C(9) C(8) 134.1(4) . . . . yes C(4) Fe(1) C(9) C(10) -106.0(4) . . . . yes C(4) Fe(1) C(10) C(9) 80.7(4) . . . . yes C(4) Fe(1) C(10) C(11) -161.0(4) . . . . yes C(4) Fe(1) C(11) C(7) 148.9(4) . . . . yes C(4) Fe(1) C(11) C(10) 29.9(6) . . . . yes C(4) C(3) Fe(1) C(5) -37.0(4) . . . . yes C(4) C(3) Fe(1) C(6) -80.6(4) . . . . yes C(4) C(3) Fe(1) C(7) 149.7(4) . . . . yes C(4) C(3) Fe(1) C(8) 113.7(4) . . . . yes C(4) C(3) Fe(1) C(9) 69.7(5) . . . . yes C(4) C(3) Fe(1) C(10) 32.7(6) . . . . yes C(4) C(3) Fe(1) C(11) 137(8) . . . . yes C(4) C(3) C(2) C(6) 3.4(6) . . . . yes C(4) C(5) Fe(1) C(6) 119.0(5) . . . . yes C(4) C(5) Fe(1) C(7) -152.2(4) . . . . yes C(4) C(5) Fe(1) C(8) -54.9(7) . . . . yes C(4) C(5) Fe(1) C(9) -68.2(4) . . . . yes C(4) C(5) Fe(1) C(10) -105.6(4) . . . . yes C(4) C(5) Fe(1) C(11) -142.3(3) . . . . yes C(5) Fe(1) C(2) C(6) 38.1(4) . . . . yes C(5) Fe(1) C(7) C(8) 135.1(5) . . . . yes C(5) Fe(1) C(7) C(11) 14.2(6) . . . . yes C(5) Fe(1) C(8) C(7) -135.5(5) . . . . yes C(5) Fe(1) C(8) C(9) -18.9(7) . . . . yes C(5) Fe(1) C(9) C(8) 170.8(4) . . . . yes C(5) Fe(1) C(9) C(10) -69.4(4) . . . . yes C(5) Fe(1) C(10) C(9) 120.1(4) . . . . yes C(5) Fe(1) C(10) C(11) -121.6(4) . . . . yes C(5) Fe(1) C(11) C(7) -173.0(3) . . . . yes C(5) Fe(1) C(11) C(10) 68.0(4) . . . . yes C(5) C(4) Fe(1) C(6) -37.7(3) . . . . yes C(5) C(4) Fe(1) C(7) 141.1(6) . . . . yes C(5) C(4) Fe(1) C(8) 154.1(3) . . . . yes C(5) C(4) Fe(1) C(9) 121.0(4) . . . . yes C(5) C(4) Fe(1) C(10) 81.3(4) . . . . yes C(5) C(4) Fe(1) C(11) 62.0(5) . . . . yes C(5) C(6) Fe(1) C(7) -142.1(4) . . . . yes C(5) C(6) Fe(1) C(8) 168.0(9) . . . . yes C(5) C(6) Fe(1) C(9) -14.6(7) . . . . yes C(5) C(6) Fe(1) C(10) -55.3(5) . . . . yes C(5) C(6) Fe(1) C(11) -99.8(4) . . . . yes C(6) Fe(1) C(7) C(8) -164.0(3) . . . . yes C(6) Fe(1) C(7) C(11) 75.1(4) . . . . yes C(6) Fe(1) C(8) C(7) 61(1) . . . . yes C(6) Fe(1) C(8) C(9) 178.1(9) . . . . yes C(6) Fe(1) C(9) C(8) -179.1(5) . . . . yes C(6) Fe(1) C(9) C(10) -59.2(7) . . . . yes C(6) Fe(1) C(10) C(9) 152.3(3) . . . . yes C(6) Fe(1) C(10) C(11) -89.5(4) . . . . yes C(6) Fe(1) C(11) C(7) -129.0(3) . . . . yes C(6) Fe(1) C(11) C(10) 112.0(4) . . . . yes C(6) C(2) Fe(1) C(7) -114.9(4) . . . . yes C(6) C(2) Fe(1) C(8) -166.5(3) . . . . yes C(6) C(2) Fe(1) C(9) 134.4(5) . . . . yes C(6) C(2) Fe(1) C(10) 17.6(9) . . . . yes C(6) C(2) Fe(1) C(11) -62.0(4) . . . . yes C(6) C(2) P(1) C(12) -159.4(5) . . . . yes C(6) C(2) P(1) C(18) -52.2(5) . . . . yes C(6) C(5) Fe(1) C(7) 88.8(5) . . . . yes C(6) C(5) Fe(1) C(8) -174.0(5) . . . . yes C(6) C(5) Fe(1) C(9) 172.7(4) . . . . yes C(6) C(5) Fe(1) C(10) 135.4(4) . . . . yes C(6) C(5) Fe(1) C(11) 98.7(4) . . . . yes C(7) Fe(1) C(8) C(9) 116.6(5) . . . . yes C(7) Fe(1) C(9) C(8) -38.6(3) . . . . yes C(7) Fe(1) C(9) C(10) 81.2(3) . . . . yes C(7) Fe(1) C(10) C(9) -80.9(3) . . . . yes C(7) Fe(1) C(10) C(11) 37.4(3) . . . . yes C(7) Fe(1) C(11) C(10) -119.0(5) . . . . yes C(7) P(2) C(24) C(25) -80.4(4) . . . . yes C(7) P(2) C(24) C(29) 99.7(5) . . . . yes C(7) P(2) C(30) C(31) -25.2(6) . . . . yes C(7) P(2) C(30) C(35) 155.6(5) . . . . yes C(7) C(8) Fe(1) C(9) -116.6(5) . . . . yes C(7) C(8) Fe(1) C(10) -79.6(3) . . . . yes C(7) C(8) Fe(1) C(11) -36.3(3) . . . . yes C(7) C(8) C(9) C(10) 3.7(6) . . . . yes C(7) C(11) Fe(1) C(8) 36.5(3) . . . . yes C(7) C(11) Fe(1) C(9) 80.9(3) . . . . yes C(7) C(11) Fe(1) C(10) 119.0(5) . . . . yes C(7) C(11) C(10) C(9) 0.1(6) . . . . yes C(8) Fe(1) C(7) C(11) -120.9(4) . . . . yes C(8) Fe(1) C(9) C(10) 119.8(5) . . . . yes C(8) Fe(1) C(10) C(9) -37.6(3) . . . . yes C(8) Fe(1) C(10) C(11) 80.7(3) . . . . yes C(8) Fe(1) C(11) C(10) -82.4(4) . . . . yes C(8) C(7) Fe(1) C(9) 39.4(3) . . . . yes C(8) C(7) Fe(1) C(10) 83.3(3) . . . . yes C(8) C(7) Fe(1) C(11) 120.9(4) . . . . yes C(8) C(7) P(2) C(24) -146.2(5) . . . . yes C(8) C(7) P(2) C(30) -37.7(5) . . . . yes C(8) C(7) C(11) C(10) 2.2(6) . . . . yes C(8) C(9) Fe(1) C(10) -119.8(5) . . . . yes C(8) C(9) Fe(1) C(11) -81.9(3) . . . . yes C(8) C(9) C(10) C(11) -2.3(7) . . . . yes C(9) Fe(1) C(7) C(11) -81.5(3) . . . . yes C(9) Fe(1) C(10) C(11) 118.3(5) . . . . yes C(9) Fe(1) C(11) C(10) -38.1(3) . . . . yes C(9) C(8) Fe(1) C(10) 37.0(3) . . . . yes C(9) C(8) Fe(1) C(11) 80.3(4) . . . . yes C(9) C(8) C(7) C(11) -3.6(6) . . . . yes C(9) C(10) Fe(1) C(11) -118.3(5) . . . . yes C(10) Fe(1) C(7) C(11) -37.6(3) . . . . yes C(10) C(9) Fe(1) C(11) 37.9(3) . . . . yes C(11) C(7) P(2) C(24) 34.5(5) . . . . yes C(11) C(7) P(2) C(30) 143.0(4) . . . . yes C(12) P(1) C(18) C(19) -17.5(5) . . . . yes C(12) P(1) C(18) C(23) 164.0(5) . . . . yes C(12) C(13) C(14) C(15) 1(1) . . . . yes C(12) C(17) C(16) C(15) 0(1) . . . . yes C(13) C(12) P(1) C(18) 106.5(5) . . . . yes C(13) C(12) C(17) C(16) 1.0(9) . . . . yes C(13) C(14) C(15) C(16) 0(1) . . . . yes C(14) C(13) C(12) C(17) -1.8(9) . . . . yes C(14) C(15) C(16) C(17) -1(1) . . . . yes C(17) C(12) P(1) C(18) -68.4(5) . . . . yes C(18) C(19) C(20) C(21) -0.7(9) . . . . yes C(18) C(23) C(22) C(21) -1.9(9) . . . . yes C(19) C(18) C(23) C(22) 2.3(8) . . . . yes C(19) C(20) C(21) C(22) 1.2(10) . . . . yes C(20) C(19) C(18) C(23) -1.1(8) . . . . yes C(20) C(21) C(22) C(23) 0.1(10) . . . . yes C(24) P(2) C(30) C(31) 83.5(5) . . . . yes C(24) P(2) C(30) C(35) -95.7(5) . . . . yes C(24) C(25) C(26) C(27) -0.8(9) . . . . yes C(24) C(29) C(28) C(27) -1(1) . . . . yes C(25) C(24) P(2) C(30) 170.4(4) . . . . yes C(25) C(24) C(29) C(28) 0.4(9) . . . . yes C(25) C(26) C(27) C(28) 0(1) . . . . yes C(26) C(25) C(24) C(29) 0.9(8) . . . . yes C(26) C(27) C(28) C(29) 2(1) . . . . yes C(29) C(24) P(2) C(30) -9.6(5) . . . . yes C(30) C(31) C(32) C(33) 1(1) . . . . yes C(30) C(35) C(34) C(33) 0(1) . . . . yes C(31) C(30) C(35) C(34) 0(1) . . . . yes C(31) C(32) C(33) C(34) -2(1) . . . . yes C(32) C(31) C(30) C(35) 0(1) . . . . yes C(32) C(33) C(34) C(35) 1(1) . . . . yes C(36) P(3) C(42) C(43) 179.9(5) . . . . yes C(36) P(3) C(42) C(47) 2.9(6) . . . . yes C(36) P(3) C(48) C(49) 72.2(4) . . . . yes C(36) P(3) C(48) C(53) -109.8(4) . . . . yes C(36) C(37) C(38) C(39) 0.5(8) . . . . yes C(36) C(41) C(40) C(39) 1.2(9) . . . . yes C(37) C(36) P(3) C(42) -107.0(4) . . . . yes C(37) C(36) P(3) C(48) -0.4(5) . . . . yes C(37) C(36) C(41) C(40) -1.2(8) . . . . yes C(37) C(38) C(39) C(40) -0.5(8) . . . . yes C(38) C(37) C(36) C(41) 0.4(7) . . . . yes C(38) C(39) C(40) C(41) -0.3(9) . . . . yes C(41) C(36) P(3) C(42) 70.1(4) . . . . yes C(41) C(36) P(3) C(48) 176.6(4) . . . . yes C(42) P(3) C(48) C(49) 178.9(4) . . . . yes C(42) P(3) C(48) C(53) -3.1(5) . . . . yes C(42) C(43) C(44) C(45) -1(1) . . . . yes C(42) C(47) C(46) C(45) 1(1) . . . . yes C(43) C(42) P(3) C(48) 72.9(5) . . . . yes C(43) C(42) C(47) C(46) 0(1) . . . . yes C(43) C(44) C(45) C(46) 3(1) . . . . yes C(44) C(43) C(42) C(47) -0.6(9) . . . . yes C(44) C(45) C(46) C(47) -3(1) . . . . yes C(47) C(42) P(3) C(48) -104.1(5) . . . . yes C(48) C(49) C(50) C(51) -1.1(9) . . . . yes C(48) C(53) C(52) C(51) -0.7(9) . . . . yes C(49) C(48) C(53) C(52) 1.5(8) . . . . yes C(49) C(50) C(51) C(52) 1.9(10) . . . . yes C(50) C(49) C(48) C(53) -0.6(8) . . . . yes C(50) C(51) C(52) C(53) -1.0(10) . . . . yes C(50) C(51) C(52) C(53) -1.0(10) . . . . yes #------------------------------------------------------------------------------ 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 Ru(1) Fe(1) 3.2828(8) . 1_555 yes Cl(1) C(4) 3.316(6) . 2_755 ? Cl(1) C(3) 3.511(6) . 2_755 ? Cl(2) O(1) 3.378(6) . 2_655 ? Cl(3) C(5) 3.540(10) . 1_455 ? Cl(3) C(6) 3.554(10) . 1_455 ? Cl(3) C(50) 3.555(9) . 2_645 ? Cl(4) C(50) 3.42(1) . 2_645 ? F(1) C(54) 3.35(1) . 4_554 ? F(1) C(21) 3.379(8) . 4_454 ? F(1) C(22) 3.465(8) . 4_454 ? F(1) C(52) 3.483(8) . . ? F(1) C(15) 3.504(8) . 2_655 ? F(2) C(8) 3.208(7) . 3_655 ? F(2) C(54) 3.55(2) . 4_554 ? F(3) C(38) 3.449(7) . 2_645 ? F(3) C(44) 3.471(9) . . ? F(4) C(39) 3.315(7) . 2_645 ? F(4) C(38) 3.352(7) . 2_645 ? F(4) C(21) 3.361(8) . 4_454 ? F(4) C(10) 3.362(7) . 1_455 ? F(4) C(15) 3.426(9) . 2_655 ? O(1) C(33) 3.480(8) . 3_655 ? C(5) C(38) 3.520(8) . 2_745 ? C(9) C(39) 3.597(8) . 4_554 ? C(31) C(39) 3.569(8) . 4_554 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ data_0337.1st _database_code_CSD 175671 _audit_creation_date 'Wed Jan 22 15:14:15 2003' _audit_creation_method 'by teXsan' _audit_update_record 'Wed Feb 19 2003' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C78.3 H66.3 B2 Cl14.9 F8 Fe2 N2 O2 P4 Ru2 ' _chemical_formula_moiety 'C74 H62 Cl2 Fe2 N2 O2 P4 Ru2 2+, 2(B F4 1-), 4.3(C H Cl3)' _chemical_formula_weight 2206.88 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.363(1) _cell_length_b 13.627(2) _cell_length_c 14.457(2) _cell_angle_alpha 99.377(5) _cell_angle_beta 110.241(1) _cell_angle_gamma 93.587(2) _cell_volume 2236.0(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7637 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.639 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1101.4 _exptl_absorpt_coefficient_mu 1.228 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.096 _exptl_absorpt_correction_T_max 0.884 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC7' _diffrn_measurement_method \w _diffrn_reflns_number 19548 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.81 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9652 _reflns_number_gt 6707 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0824 _refine_ls_wR_factor_ref 0.2584 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6707 _refine_ls_number_parameters 551 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1458P)^2^+6.2185P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0020 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0088 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.28 _refine_diff_density_min -1.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru -0.00401(4) 0.13503(4) 0.05548(4) 0.0417(2) Uani 1.00 d . . . Fe(1) Fe 0.03150(9) 0.42713(7) 0.24516(8) 0.0475(3) Uani 1.00 d . . . Cl(1) Cl 0.1292(2) 0.0291(1) 0.0078(2) 0.0540(5) Uani 1.00 d . . . Cl(2) Cl 0.5556(5) 0.4480(4) 0.2421(4) 0.163(2) Uani 1.00 d . . . Cl(3) Cl 0.6844(7) 0.4303(9) 0.4372(6) 0.322(7) Uani 1.00 d . . . Cl(4) Cl 0.5068(9) 0.5707(9) 0.3881(9) 0.333(7) Uani 1.00 d . . . Cl(5) Cl 0.6397(7) 0.1931(6) 0.6156(6) 0.230(3) Uani 1.00 d . . . Cl(6) Cl 0.6116(6) 0.0767(5) 0.7542(6) 0.209(3) Uani 1.00 d . . . Cl(7) Cl 0.4409(10) 0.045(1) 0.561(1) 0.41(1) Uani 1.00 d . . . Cl(8) Cl 0.842(5) 0.263(4) 0.490(4) 0.21(2) Uani 0.15 d P . . Cl(9) Cl 0.938(2) 0.238(2) 0.649(2) 0.130(10) Uani 0.15 d P . . Cl(10) Cl 0.970(10) 0.134(7) 0.482(3) 0.5(1) Uani 0.15 d P . . P(1) P -0.1404(1) 0.2123(1) 0.1127(1) 0.0412(4) Uani 1.00 d . . . P(2) P 0.1425(2) 0.2702(1) 0.1014(1) 0.0412(4) Uani 1.00 d . . . F(1) F 0.1669(10) 0.3186(7) 0.5964(7) 0.140(3) Uani 1.00 d . . . F(2) F 0.221(1) 0.2309(8) 0.4821(6) 0.157(4) Uani 1.00 d . . . F(3) F 0.153(2) 0.1548(9) 0.579(1) 0.232(8) Uani 1.00 d . . . F(4) F 0.315(2) 0.241(1) 0.650(1) 0.249(8) Uani 1.00 d . . . O(1) O -0.1075(6) 0.1668(5) -0.1551(5) 0.075(2) Uani 1.00 d . . . N(1) N 0.0617(6) 0.0898(5) 0.1955(5) 0.054(1) Uani 1.00 d . . . C(1) C -0.0680(6) 0.1593(6) -0.0725(7) 0.055(2) Uani 1.00 d . . . C(2) C 0.090(1) 0.0531(7) 0.2638(7) 0.085(3) Uani 1.00 d . . . C(3) C 0.123(2) 0.004(1) 0.350(1) 0.155(8) Uani 1.00 d . . . C(4) C -0.0880(6) 0.3093(5) 0.2226(5) 0.045(1) Uani 1.00 d . . . C(5) C -0.1364(7) 0.4016(6) 0.2376(6) 0.052(2) Uani 1.00 d . . . C(6) C -0.0671(9) 0.4591(7) 0.3329(7) 0.069(2) Uani 1.00 d . . . C(7) C 0.0228(8) 0.4032(7) 0.3799(6) 0.066(2) Uani 1.00 d . . . C(8) C 0.0124(7) 0.3116(6) 0.3133(6) 0.056(2) Uani 1.00 d . . . C(9) C 0.1264(6) 0.3937(5) 0.1603(5) 0.046(2) Uani 1.00 d . . . C(10) C 0.0362(7) 0.4488(5) 0.1116(6) 0.049(2) Uani 1.00 d . . . C(11) C 0.0522(8) 0.5437(6) 0.1753(7) 0.060(2) Uani 1.00 d . . . C(12) C 0.1515(8) 0.5477(6) 0.2610(8) 0.068(2) Uani 1.00 d . . . C(13) C 0.1986(7) 0.4561(6) 0.2526(6) 0.057(2) Uani 1.00 d . . . C(14) C -0.2592(6) 0.2647(5) 0.0263(6) 0.048(2) Uani 1.00 d . . . C(15) C -0.2463(7) 0.3046(6) -0.0520(6) 0.052(2) Uani 1.00 d . . . C(16) C -0.3399(8) 0.3407(7) -0.1172(7) 0.065(2) Uani 1.00 d . . . C(17) C -0.4437(8) 0.3381(8) -0.1043(8) 0.076(3) Uani 1.00 d . . . C(18) C -0.4563(7) 0.3020(7) -0.0244(9) 0.073(3) Uani 1.00 d . . . C(19) C -0.3643(7) 0.2670(6) 0.0428(7) 0.056(2) Uani 1.00 d . . . C(20) C -0.2207(7) 0.1161(6) 0.1488(7) 0.054(2) Uani 1.00 d . . . C(21) C -0.3094(7) 0.0493(6) 0.0753(8) 0.063(2) Uani 1.00 d . . . C(22) C -0.3670(8) -0.0285(7) 0.1007(10) 0.078(3) Uani 1.00 d . . . C(23) C -0.333(1) -0.0414(8) 0.197(1) 0.097(4) Uani 1.00 d . . . C(24) C -0.247(1) 0.024(1) 0.269(1) 0.108(4) Uani 1.00 d . . . C(25) C -0.1879(9) 0.1043(8) 0.2469(8) 0.078(3) Uani 1.00 d . . . C(26) C 0.1820(6) 0.3014(5) -0.0029(5) 0.046(2) Uani 1.00 d . . . C(27) C 0.2402(7) 0.3978(6) 0.0103(6) 0.055(2) Uani 1.00 d . . . C(28) C 0.2720(7) 0.4263(6) -0.0655(7) 0.059(2) Uani 1.00 d . . . C(29) C 0.2463(8) 0.3591(7) -0.1548(7) 0.063(2) Uani 1.00 d . . . C(30) C 0.1937(8) 0.2634(7) -0.1672(6) 0.062(2) Uani 1.00 d . . . C(31) C 0.1624(7) 0.2351(6) -0.0907(6) 0.053(2) Uani 1.00 d . . . C(32) C 0.2786(6) 0.2390(5) 0.1865(6) 0.047(2) Uani 1.00 d . . . C(33) C 0.2984(7) 0.2446(7) 0.2870(6) 0.059(2) Uani 1.00 d . . . C(34) C 0.3990(9) 0.2154(9) 0.3501(8) 0.078(3) Uani 1.00 d . . . C(35) C 0.4811(8) 0.1822(9) 0.3110(9) 0.084(3) Uani 1.00 d . . . C(36) C 0.4604(8) 0.1741(8) 0.2107(8) 0.072(3) Uani 1.00 d . . . C(37) C 0.3606(7) 0.2024(6) 0.1483(7) 0.057(2) Uani 1.00 d . . . C(38) C 0.616(2) 0.512(2) 0.362(2) 0.20(1) Uani 1.00 d . . . C(39) C 0.524(4) 0.143(3) 0.649(2) 0.34(3) Uani 1.00 d . . . C(40) C 0.908(6) 0.238(9) 0.553(6) 0.12(4) Uani 0.15 d P . . B(1) B 0.198(3) 0.237(1) 0.565(2) 0.15(1) Uani 1.00 d . . . H(1) H 0.0761 -0.0559 0.3394 0.1894 Uiso 1.00 calc . . . H(2) H 0.2034 -0.0078 0.3683 0.1894 Uiso 1.00 calc . . . H(3) H 0.1191 0.0491 0.4089 0.1894 Uiso 1.00 calc . . . H(4) H -0.2049 0.4198 0.1888 0.0619 Uiso 1.00 calc . . . H(5) H -0.0778 0.5229 0.3625 0.0799 Uiso 1.00 calc . . . H(6) H 0.0813 0.4235 0.4484 0.0732 Uiso 1.00 calc . . . H(7) H 0.0627 0.2602 0.3236 0.0636 Uiso 1.00 calc . . . H(8) H -0.0243 0.4248 0.0474 0.0565 Uiso 1.00 calc . . . H(9) H 0.0030 0.5958 0.1611 0.0675 Uiso 1.00 calc . . . H(10) H 0.1818 0.6042 0.3149 0.0785 Uiso 1.00 calc . . . H(11) H 0.2667 0.4394 0.3005 0.0652 Uiso 1.00 calc . . . H(20) H -0.1739 0.3079 -0.0608 0.0576 Uiso 1.00 calc . . . H(21) H -0.3282 0.3688 -0.1705 0.0767 Uiso 1.00 calc . . . H(22) H -0.5089 0.3568 -0.1527 0.0883 Uiso 1.00 calc . . . H(23) H -0.5270 0.3036 -0.0128 0.0875 Uiso 1.00 calc . . . H(24) H -0.3746 0.2436 0.0984 0.0638 Uiso 1.00 calc . . . H(25) H -0.3326 0.0575 0.0072 0.0708 Uiso 1.00 calc . . . H(26) H -0.4306 -0.0725 0.0478 0.0851 Uiso 1.00 calc . . . H(27) H -0.3715 -0.0944 0.2134 0.1173 Uiso 1.00 calc . . . H(28) H -0.2207 0.0145 0.3384 0.1231 Uiso 1.00 calc . . . H(29) H -0.1250 0.1492 0.2987 0.0855 Uiso 1.00 calc . . . H(30) H 0.2597 0.4440 0.0738 0.0630 Uiso 1.00 calc . . . H(31) H 0.3133 0.4910 -0.0546 0.0677 Uiso 1.00 calc . . . H(32) H 0.2653 0.3801 -0.2082 0.0725 Uiso 1.00 calc . . . H(33) H 0.1778 0.2162 -0.2281 0.0723 Uiso 1.00 calc . . . H(34) H 0.1271 0.1689 -0.0999 0.0590 Uiso 1.00 calc . . . H(35) H 0.2413 0.2668 0.3127 0.0674 Uiso 1.00 calc . . . H(36) H 0.4104 0.2185 0.4196 0.0899 Uiso 1.00 calc . . . H(37) H 0.5519 0.1655 0.3543 0.0918 Uiso 1.00 calc . . . H(38) H 0.5116 0.1439 0.1818 0.0846 Uiso 1.00 calc . . . H(39) H 0.3498 0.1999 0.0792 0.0629 Uiso 1.00 calc . . . H(40) H 0.6756 0.5655 0.3644 0.2249 Uiso 1.00 calc . . . H(41) H 0.4796 0.1952 0.6716 0.4177 Uiso 1.00 calc . . . H(42) H 0.9700 0.2863 0.5604 0.1431 Uiso 0.15 calc P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0391(3) 0.0315(3) 0.0520(4) 0.0042(2) 0.0139(2) 0.0075(2) Fe(1) 0.0510(6) 0.0389(5) 0.0498(6) 0.0055(4) 0.0163(5) 0.0053(4) Cl(1) 0.0431(9) 0.0362(8) 0.080(1) 0.0013(7) 0.0238(9) 0.0026(8) Cl(2) 0.185(5) 0.122(3) 0.143(4) -0.005(3) 0.016(3) 0.028(3) Cl(3) 0.216(7) 0.43(1) 0.224(8) -0.137(8) -0.064(6) 0.196(9) Cl(4) 0.219(9) 0.35(1) 0.39(2) -0.054(9) 0.158(10) -0.11(1) Cl(5) 0.224(7) 0.191(7) 0.232(8) -0.001(6) 0.030(6) 0.053(6) Cl(6) 0.197(6) 0.169(5) 0.221(7) -0.035(5) 0.041(5) 0.026(5) Cl(7) 0.26(1) 0.45(2) 0.41(2) -0.06(1) -0.08(1) 0.22(2) Cl(8) 0.23(5) 0.23(5) 0.22(4) -0.05(4) 0.17(4) -0.03(4) Cl(9) 0.12(2) 0.13(2) 0.10(2) 0.03(2) 0.01(1) -0.04(1) Cl(10) 0.8(2) 0.6(1) 0.08(2) 0.6(2) 0.00(5) -0.06(5) P(1) 0.0390(8) 0.0359(8) 0.0503(10) 0.0081(7) 0.0160(8) 0.0120(7) P(2) 0.0406(9) 0.0328(8) 0.0485(9) 0.0025(6) 0.0138(7) 0.0097(7) F(1) 0.204(9) 0.103(6) 0.123(6) 0.048(6) 0.068(6) 0.018(5) F(2) 0.23(1) 0.183(9) 0.087(5) 0.083(8) 0.078(6) 0.051(6) F(3) 0.42(3) 0.114(9) 0.20(1) 0.02(1) 0.16(2) 0.016(8) F(4) 0.30(2) 0.30(2) 0.19(1) 0.16(2) 0.10(1) 0.11(1) O(1) 0.076(4) 0.090(5) 0.052(3) 0.026(4) 0.013(3) 0.014(3) N(1) 0.055(4) 0.041(3) 0.066(4) 0.010(3) 0.017(3) 0.016(3) C(1) 0.044(4) 0.048(4) 0.066(5) 0.013(3) 0.015(4) 0.005(3) C(2) 0.136(10) 0.054(5) 0.062(5) 0.034(6) 0.028(6) 0.012(4) C(3) 0.28(2) 0.10(1) 0.080(8) 0.08(1) 0.03(1) 0.042(8) C(4) 0.048(4) 0.048(4) 0.050(4) 0.013(3) 0.024(3) 0.020(3) C(5) 0.057(4) 0.046(4) 0.055(4) 0.013(3) 0.024(4) 0.006(3) C(6) 0.079(6) 0.053(5) 0.074(6) 0.000(4) 0.039(5) -0.009(4) C(7) 0.072(5) 0.070(5) 0.046(4) 0.000(4) 0.015(4) 0.003(4) C(8) 0.059(4) 0.055(4) 0.052(4) 0.006(4) 0.016(4) 0.015(3) C(9) 0.043(3) 0.038(3) 0.052(4) -0.004(3) 0.012(3) 0.010(3) C(10) 0.055(4) 0.040(4) 0.059(4) 0.007(3) 0.025(4) 0.016(3) C(11) 0.066(5) 0.044(4) 0.075(5) 0.013(4) 0.027(4) 0.016(4) C(12) 0.067(5) 0.036(4) 0.104(7) 0.004(4) 0.040(5) 0.002(4) C(13) 0.049(4) 0.045(4) 0.065(5) -0.005(3) 0.013(4) 0.003(3) C(14) 0.039(3) 0.041(4) 0.059(4) 0.005(3) 0.012(3) 0.012(3) C(15) 0.056(4) 0.046(4) 0.054(4) 0.013(3) 0.017(4) 0.016(3) C(16) 0.067(5) 0.057(5) 0.064(5) 0.012(4) 0.012(4) 0.019(4) C(17) 0.055(5) 0.074(6) 0.089(7) 0.019(4) 0.005(5) 0.028(5) C(18) 0.047(4) 0.060(5) 0.116(8) 0.015(4) 0.026(5) 0.031(5) C(19) 0.050(4) 0.051(4) 0.071(5) 0.010(3) 0.021(4) 0.018(4) C(20) 0.049(4) 0.042(4) 0.084(6) 0.010(3) 0.032(4) 0.027(4) C(21) 0.056(4) 0.043(4) 0.098(6) 0.006(3) 0.041(5) 0.006(4) C(22) 0.064(5) 0.049(5) 0.138(10) 0.003(4) 0.061(6) 0.016(5) C(23) 0.101(8) 0.055(6) 0.16(1) 0.004(6) 0.076(9) 0.042(7) C(24) 0.12(1) 0.102(9) 0.14(1) 0.031(8) 0.075(10) 0.083(9) C(25) 0.078(6) 0.079(6) 0.092(7) 0.011(5) 0.036(5) 0.048(6) C(26) 0.038(3) 0.048(4) 0.053(4) 0.007(3) 0.013(3) 0.017(3) C(27) 0.062(4) 0.045(4) 0.058(4) 0.003(3) 0.021(4) 0.016(3) C(28) 0.064(5) 0.052(4) 0.068(5) 0.006(4) 0.025(4) 0.028(4) C(29) 0.065(5) 0.072(6) 0.059(5) 0.017(4) 0.024(4) 0.030(4) C(30) 0.070(5) 0.059(5) 0.059(5) 0.009(4) 0.029(4) 0.009(4) C(31) 0.060(4) 0.045(4) 0.055(4) 0.004(3) 0.026(4) 0.006(3) C(32) 0.045(4) 0.040(3) 0.055(4) 0.006(3) 0.014(3) 0.013(3) C(33) 0.055(4) 0.063(5) 0.058(5) 0.012(4) 0.018(4) 0.012(4) C(34) 0.066(6) 0.092(7) 0.067(6) 0.021(5) 0.006(5) 0.026(5) C(35) 0.059(5) 0.090(7) 0.099(8) 0.031(5) 0.013(5) 0.037(6) C(36) 0.052(5) 0.077(6) 0.100(7) 0.025(4) 0.030(5) 0.036(5) C(37) 0.050(4) 0.055(4) 0.070(5) 0.008(3) 0.024(4) 0.018(4) C(38) 0.11(1) 0.30(3) 0.15(2) -0.05(2) 0.01(1) 0.06(2) C(39) 0.37(4) 0.38(5) 0.15(2) -0.27(4) 0.02(3) 0.04(3) C(40) 0.05(4) 0.19(10) 0.08(5) -0.04(5) -0.05(4) 0.08(6) B(1) 0.31(3) 0.08(1) 0.11(1) 0.08(2) 0.10(2) 0.049(10) #------------------------------------------------------------------------------ _computing_data_collection D*TREK _computing_cell_refinement D*TREK _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru(1) Cl(1) 2.456(2) . . yes Ru(1) Cl(1) 2.481(2) . 2_555 yes Ru(1) P(1) 2.353(2) . . yes Ru(1) P(2) 2.337(2) . . yes Ru(1) N(1) 2.115(7) . . yes Ru(1) C(1) 1.837(9) . . yes Fe(1) C(4) 2.017(7) . . yes Fe(1) C(5) 2.045(9) . . yes Fe(1) C(6) 2.06(1) . . yes Fe(1) C(7) 2.06(1) . . yes Fe(1) C(8) 2.031(9) . . yes Fe(1) C(9) 1.992(9) . . yes Fe(1) C(10) 2.019(9) . . yes Fe(1) C(11) 2.064(10) . . yes Fe(1) C(12) 2.071(9) . . yes Fe(1) C(13) 2.040(9) . . yes Cl(2) C(38) 1.69(2) . . yes Cl(3) C(38) 1.73(3) . . yes Cl(4) C(38) 1.74(3) . . yes Cl(5) C(39) 1.79(5) . . yes Cl(6) C(39) 1.93(4) . . yes Cl(7) C(39) 1.69(3) . . yes Cl(8) C(40) 1.1(1) . . yes Cl(9) C(40) 1.30(9) . . yes Cl(10) C(40) 2.0(1) . . yes P(1) C(4) 1.786(7) . . yes P(1) C(14) 1.839(7) . . yes P(1) C(20) 1.842(10) . . yes P(2) C(9) 1.814(7) . . yes P(2) C(26) 1.840(9) . . yes P(2) C(32) 1.831(7) . . yes F(1) B(1) 1.27(3) . . yes F(2) B(1) 1.31(3) . . yes F(3) B(1) 1.29(3) . . yes F(4) B(1) 1.52(3) . . yes O(1) C(1) 1.15(1) . . yes N(1) C(2) 1.14(1) . . yes C(2) C(3) 1.45(2) . . yes C(4) C(5) 1.44(1) . . yes C(4) C(8) 1.455(10) . . yes C(5) C(6) 1.41(1) . . yes C(6) C(7) 1.43(1) . . yes C(7) C(8) 1.42(1) . . yes C(9) C(10) 1.43(1) . . yes C(9) C(13) 1.418(9) . . yes C(10) C(11) 1.42(1) . . yes C(11) C(12) 1.40(1) . . yes C(12) C(13) 1.41(1) . . yes C(14) C(15) 1.38(1) . . yes C(14) C(19) 1.40(1) . . yes C(15) C(16) 1.39(1) . . yes C(16) C(17) 1.36(2) . . yes C(17) C(18) 1.38(2) . . yes C(18) C(19) 1.39(1) . . yes C(20) C(21) 1.383(10) . . yes C(20) C(25) 1.37(2) . . yes C(21) C(22) 1.41(2) . . yes C(22) C(23) 1.35(2) . . yes C(23) C(24) 1.35(2) . . yes C(24) C(25) 1.42(2) . . yes C(26) C(27) 1.41(1) . . yes C(26) C(31) 1.37(1) . . yes C(27) C(28) 1.39(1) . . yes C(28) C(29) 1.38(1) . . yes C(29) C(30) 1.38(1) . . yes C(30) C(31) 1.39(1) . . yes C(32) C(33) 1.38(1) . . yes C(32) C(37) 1.39(1) . . yes C(33) C(34) 1.39(1) . . yes C(34) C(35) 1.39(2) . . yes C(35) C(36) 1.37(2) . . yes C(36) C(37) 1.37(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Ru(1) Cl(1) 79.74(7) . . 2_555 yes Cl(1) Ru(1) P(1) 169.81(8) . . . yes Cl(1) Ru(1) P(2) 87.43(6) . . . yes Cl(1) Ru(1) N(1) 85.4(2) . . . yes Cl(1) Ru(1) C(1) 91.8(3) . . . yes Cl(1) Ru(1) P(1) 92.61(7) 2_555 . . yes Cl(1) Ru(1) P(2) 167.08(7) 2_555 . . yes Cl(1) Ru(1) N(1) 86.6(2) 2_555 . . yes Cl(1) Ru(1) C(1) 87.1(2) 2_555 . . yes P(1) Ru(1) P(2) 100.30(7) . . . yes P(1) Ru(1) N(1) 87.4(2) . . . yes P(1) Ru(1) C(1) 94.5(3) . . . yes P(2) Ru(1) N(1) 93.9(2) . . . yes P(2) Ru(1) C(1) 91.8(2) . . . yes N(1) Ru(1) C(1) 173.5(3) . . . yes C(4) Fe(1) C(5) 41.6(3) . . . yes C(4) Fe(1) C(6) 69.2(3) . . . yes C(4) Fe(1) C(7) 69.1(3) . . . yes C(4) Fe(1) C(8) 42.1(3) . . . yes C(4) Fe(1) C(9) 109.9(3) . . . yes C(4) Fe(1) C(10) 109.6(3) . . . yes C(4) Fe(1) C(11) 138.0(3) . . . yes C(4) Fe(1) C(12) 177.3(4) . . . yes C(4) Fe(1) C(13) 139.7(3) . . . yes C(5) Fe(1) C(6) 40.3(3) . . . yes C(5) Fe(1) C(7) 68.0(3) . . . yes C(5) Fe(1) C(8) 69.6(3) . . . yes C(5) Fe(1) C(9) 139.3(3) . . . yes C(5) Fe(1) C(10) 110.7(3) . . . yes C(5) Fe(1) C(11) 110.9(3) . . . yes C(5) Fe(1) C(12) 138.4(3) . . . yes C(5) Fe(1) C(13) 178.7(3) . . . yes C(6) Fe(1) C(7) 40.4(4) . . . yes C(6) Fe(1) C(8) 68.8(4) . . . yes C(6) Fe(1) C(9) 179.0(3) . . . yes C(6) Fe(1) C(10) 138.9(3) . . . yes C(6) Fe(1) C(11) 111.8(4) . . . yes C(6) Fe(1) C(12) 112.4(4) . . . yes C(6) Fe(1) C(13) 139.3(3) . . . yes C(7) Fe(1) C(8) 40.4(3) . . . yes C(7) Fe(1) C(9) 139.0(4) . . . yes C(7) Fe(1) C(10) 178.6(3) . . . yes C(7) Fe(1) C(11) 140.0(4) . . . yes C(7) Fe(1) C(12) 113.6(4) . . . yes C(7) Fe(1) C(13) 112.4(4) . . . yes C(8) Fe(1) C(9) 110.3(3) . . . yes C(8) Fe(1) C(10) 138.9(3) . . . yes C(8) Fe(1) C(11) 179.4(4) . . . yes C(8) Fe(1) C(12) 140.2(3) . . . yes C(8) Fe(1) C(13) 111.6(3) . . . yes C(9) Fe(1) C(10) 41.7(3) . . . yes C(9) Fe(1) C(11) 69.1(4) . . . yes C(9) Fe(1) C(12) 68.5(4) . . . yes C(9) Fe(1) C(13) 41.2(3) . . . yes C(10) Fe(1) C(11) 40.7(3) . . . yes C(10) Fe(1) C(12) 67.7(4) . . . yes C(10) Fe(1) C(13) 68.9(3) . . . yes C(11) Fe(1) C(12) 39.6(3) . . . yes C(11) Fe(1) C(13) 67.9(4) . . . yes C(12) Fe(1) C(13) 40.3(3) . . . yes Ru(1) Cl(1) Ru(1) 100.26(7) . . 2_555 yes Ru(1) P(1) C(4) 118.5(3) . . . yes Ru(1) P(1) C(14) 120.2(3) . . . yes Ru(1) P(1) C(20) 107.9(3) . . . yes C(4) P(1) C(14) 102.8(3) . . . yes C(4) P(1) C(20) 103.3(4) . . . yes C(14) P(1) C(20) 101.9(3) . . . yes Ru(1) P(2) C(9) 121.5(3) . . . yes Ru(1) P(2) C(26) 114.8(2) . . . yes Ru(1) P(2) C(32) 109.9(2) . . . yes C(9) P(2) C(26) 100.4(4) . . . yes C(9) P(2) C(32) 105.2(3) . . . yes C(26) P(2) C(32) 103.1(4) . . . yes Ru(1) N(1) C(2) 170.9(6) . . . yes Ru(1) C(1) O(1) 174.6(7) . . . yes N(1) C(2) C(3) 177(1) . . . yes Fe(1) C(4) P(1) 124.5(5) . . . yes Fe(1) C(4) C(5) 70.3(4) . . . yes Fe(1) C(4) C(8) 69.5(4) . . . yes P(1) C(4) C(5) 126.3(5) . . . yes P(1) C(4) C(8) 126.8(6) . . . yes C(5) C(4) C(8) 106.8(6) . . . yes Fe(1) C(5) C(4) 68.2(5) . . . yes Fe(1) C(5) C(6) 70.4(6) . . . yes C(4) C(5) C(6) 108.5(7) . . . yes Fe(1) C(6) C(5) 69.3(6) . . . yes Fe(1) C(6) C(7) 70.0(6) . . . yes C(5) C(6) C(7) 108.3(8) . . . yes Fe(1) C(7) C(6) 69.6(6) . . . yes Fe(1) C(7) C(8) 68.5(5) . . . yes C(6) C(7) C(8) 108.9(7) . . . yes Fe(1) C(8) C(4) 68.4(5) . . . yes Fe(1) C(8) C(7) 71.1(5) . . . yes C(4) C(8) C(7) 107.5(7) . . . yes Fe(1) C(9) P(2) 127.6(4) . . . yes Fe(1) C(9) C(10) 70.2(5) . . . yes Fe(1) C(9) C(13) 71.2(5) . . . yes P(2) C(9) C(10) 122.2(5) . . . yes P(2) C(9) C(13) 130.0(6) . . . yes C(10) C(9) C(13) 107.6(6) . . . yes Fe(1) C(10) C(9) 68.1(5) . . . yes Fe(1) C(10) C(11) 71.4(6) . . . yes C(9) C(10) C(11) 107.9(6) . . . yes Fe(1) C(11) C(10) 68.0(5) . . . yes Fe(1) C(11) C(12) 70.5(6) . . . yes C(10) C(11) C(12) 107.8(7) . . . yes Fe(1) C(12) C(11) 70.0(5) . . . yes Fe(1) C(12) C(13) 68.7(5) . . . yes C(11) C(12) C(13) 109.1(7) . . . yes Fe(1) C(13) C(9) 67.6(5) . . . yes Fe(1) C(13) C(12) 71.0(5) . . . yes C(9) C(13) C(12) 107.6(7) . . . yes P(1) C(14) C(15) 121.9(6) . . . yes P(1) C(14) C(19) 118.6(7) . . . yes C(15) C(14) C(19) 119.5(7) . . . yes C(14) C(15) C(16) 119.7(8) . . . yes C(15) C(16) C(17) 120.7(10) . . . yes C(16) C(17) C(18) 120.0(9) . . . yes C(17) C(18) C(19) 120.8(10) . . . yes C(14) C(19) C(18) 119.1(9) . . . yes P(1) C(20) C(21) 119.8(8) . . . yes P(1) C(20) C(25) 121.0(6) . . . yes C(21) C(20) C(25) 119.0(9) . . . yes C(20) C(21) C(22) 120.7(10) . . . yes C(21) C(22) C(23) 120.3(9) . . . yes C(22) C(23) C(24) 119(1) . . . yes C(23) C(24) C(25) 121(1) . . . yes C(20) C(25) C(24) 118.6(9) . . . yes P(2) C(26) C(27) 118.0(6) . . . yes P(2) C(26) C(31) 123.8(6) . . . yes C(27) C(26) C(31) 118.2(8) . . . yes C(26) C(27) C(28) 120.9(7) . . . yes C(27) C(28) C(29) 119.4(8) . . . yes C(28) C(29) C(30) 120.3(10) . . . yes C(29) C(30) C(31) 120.0(8) . . . yes C(26) C(31) C(30) 121.1(7) . . . yes P(2) C(32) C(33) 121.0(7) . . . yes P(2) C(32) C(37) 119.9(6) . . . yes C(33) C(32) C(37) 118.9(7) . . . yes C(32) C(33) C(34) 120.8(9) . . . yes C(33) C(34) C(35) 119(1) . . . yes C(34) C(35) C(36) 120.1(9) . . . yes C(35) C(36) C(37) 120(1) . . . yes C(32) C(37) C(36) 120.3(9) . . . yes Cl(2) C(38) Cl(3) 108(1) . . . yes Cl(2) C(38) Cl(4) 105(1) . . . yes Cl(3) C(38) Cl(4) 118(1) . . . yes Cl(5) C(39) Cl(6) 99(1) . . . yes Cl(5) C(39) Cl(7) 111(2) . . . yes Cl(6) C(39) Cl(7) 101(2) . . . yes Cl(8) C(40) Cl(9) 142(9) . . . yes Cl(8) C(40) Cl(10) 101(6) . . . yes Cl(9) C(40) Cl(10) 113(6) . . . yes F(1) B(1) F(2) 116(1) . . . yes F(1) B(1) F(3) 117(3) . . . yes F(1) B(1) F(4) 99(1) . . . yes F(2) B(1) F(3) 116(1) . . . yes F(2) B(1) F(4) 106(2) . . . yes F(3) B(1) F(4) 94(1) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) Cl(1) Ru(1) Cl(1) 0.0 . . 2_555 2_555 yes Ru(1) Cl(1) Ru(1) P(1) 173.22(8) . . 2_555 2_555 yes Ru(1) Cl(1) Ru(1) P(2) -6.9(4) . . 2_555 2_555 yes Ru(1) Cl(1) Ru(1) N(1) 85.9(2) . . 2_555 2_555 yes Ru(1) Cl(1) Ru(1) C(1) -92.4(3) . . 2_555 2_555 yes Ru(1) Cl(1) Ru(1) Cl(1) 0.0 . 2_555 2_555 . yes Ru(1) Cl(1) Ru(1) P(1) -41.8(4) . 2_555 2_555 2_555 yes Ru(1) Cl(1) Ru(1) P(2) 178.46(8) . 2_555 2_555 2_555 yes Ru(1) Cl(1) Ru(1) N(1) -87.4(2) . 2_555 2_555 2_555 yes Ru(1) Cl(1) Ru(1) C(1) 86.7(2) . 2_555 2_555 2_555 yes Ru(1) P(1) C(4) Fe(1) 49.2(5) . . . . yes Ru(1) P(1) C(4) C(5) 139.0(7) . . . . yes Ru(1) P(1) C(4) C(8) -39.8(9) . . . . yes Ru(1) P(1) C(14) C(15) -31.4(6) . . . . yes Ru(1) P(1) C(14) C(19) 150.6(5) . . . . yes Ru(1) P(1) C(20) C(21) -79.1(7) . . . . yes Ru(1) P(1) C(20) C(25) 95.5(8) . . . . yes Ru(1) P(2) C(9) Fe(1) 27.7(5) . . . . yes Ru(1) P(2) C(9) C(10) -61.1(8) . . . . yes Ru(1) P(2) C(9) C(13) 124.3(8) . . . . yes Ru(1) P(2) C(26) C(27) 160.3(5) . . . . yes Ru(1) P(2) C(26) C(31) -22.6(7) . . . . yes Ru(1) P(2) C(32) C(33) -79.6(6) . . . . yes Ru(1) P(2) C(32) C(37) 95.8(6) . . . . yes Ru(1) N(1) C(2) C(3) -43(42) . . . . yes Fe(1) C(4) P(1) C(14) -86.0(5) . . . . yes Fe(1) C(4) P(1) C(20) 168.3(4) . . . . yes Fe(1) C(4) C(5) C(6) -59.0(7) . . . . yes Fe(1) C(4) C(8) C(7) 60.6(7) . . . . yes Fe(1) C(5) C(4) P(1) -118.8(7) . . . . yes Fe(1) C(5) C(4) C(8) 60.1(6) . . . . yes Fe(1) C(5) C(6) C(7) -59.4(8) . . . . yes Fe(1) C(6) C(5) C(4) 57.7(6) . . . . yes Fe(1) C(6) C(7) C(8) -57.3(7) . . . . yes Fe(1) C(7) C(6) C(5) 59.0(8) . . . . yes Fe(1) C(7) C(8) C(4) -58.9(6) . . . . yes Fe(1) C(8) C(4) P(1) 118.3(7) . . . . yes Fe(1) C(8) C(4) C(5) -60.6(6) . . . . yes Fe(1) C(8) C(7) C(6) 57.9(8) . . . . yes Fe(1) C(9) P(2) C(26) 155.5(4) . . . . yes Fe(1) C(9) P(2) C(32) -97.7(5) . . . . yes Fe(1) C(9) C(10) C(11) 60.6(7) . . . . yes Fe(1) C(9) C(13) C(12) -60.0(7) . . . . yes Fe(1) C(10) C(9) P(2) 122.6(6) . . . . yes Fe(1) C(10) C(9) C(13) -61.7(6) . . . . yes Fe(1) C(10) C(11) C(12) 59.4(8) . . . . yes Fe(1) C(11) C(10) C(9) -58.6(6) . . . . yes Fe(1) C(11) C(12) C(13) 57.6(8) . . . . yes Fe(1) C(12) C(11) C(10) -57.9(7) . . . . yes Fe(1) C(12) C(13) C(9) 57.9(7) . . . . yes Fe(1) C(13) C(9) P(2) -123.8(8) . . . . yes Fe(1) C(13) C(9) C(10) 61.1(6) . . . . yes Fe(1) C(13) C(12) C(11) -58.4(8) . . . . yes Cl(1) Ru(1) Cl(1) Ru(1) 0.0 . . 2_555 2_555 yes Cl(1) Ru(1) P(1) C(4) 106.0(4) . . . . yes Cl(1) Ru(1) P(1) C(14) -126.6(4) . . . . yes Cl(1) Ru(1) P(1) C(20) -10.7(4) . . . . yes Cl(1) Ru(1) P(2) C(9) -175.2(3) . . . . yes Cl(1) Ru(1) P(2) C(26) 63.7(3) . . . . yes Cl(1) Ru(1) P(2) C(32) -51.9(3) . . . . yes Cl(1) Ru(1) N(1) C(2) -64(5) . . . . yes Cl(1) Ru(1) C(1) O(1) 39(8) . . . . yes Cl(1) Ru(1) Cl(1) Ru(1) 0.0 . 2_555 2_555 . yes Cl(1) Ru(1) P(1) C(4) -147.1(3) . 2_555 2_555 2_555 yes Cl(1) Ru(1) P(1) C(14) 85.6(3) . 2_555 2_555 2_555 yes Cl(1) Ru(1) P(1) C(20) -30.4(3) . 2_555 2_555 2_555 yes Cl(1) Ru(1) P(2) C(9) -178.0(4) . 2_555 2_555 2_555 yes Cl(1) Ru(1) P(2) C(26) -56.9(4) . 2_555 2_555 2_555 yes Cl(1) Ru(1) P(2) C(32) 58.7(5) . 2_555 2_555 2_555 yes Cl(1) Ru(1) N(1) C(2) -15(5) . 2_555 2_555 2_555 yes Cl(1) Ru(1) C(1) O(1) 40(8) . 2_555 2_555 2_555 yes P(1) Ru(1) P(2) C(9) -1.9(3) . . . . yes P(1) Ru(1) P(2) C(26) -122.9(3) . . . . yes P(1) Ru(1) P(2) C(32) 121.4(3) . . . . yes P(1) Ru(1) N(1) C(2) 107(5) . . . . yes P(1) Ru(1) C(1) O(1) -132(8) . . . . yes P(1) C(4) Fe(1) C(5) 121.2(7) . . . . yes P(1) C(4) Fe(1) C(6) 157.8(6) . . . . yes P(1) C(4) Fe(1) C(7) -158.8(6) . . . . yes P(1) C(4) Fe(1) C(8) -121.3(7) . . . . yes P(1) C(4) Fe(1) C(9) -22.7(5) . . . . yes P(1) C(4) Fe(1) C(10) 21.7(6) . . . . yes P(1) C(4) Fe(1) C(11) 57.8(7) . . . . yes P(1) C(4) Fe(1) C(12) 29(7) . . . . yes P(1) C(4) Fe(1) C(13) -58.5(7) . . . . yes P(1) C(4) C(5) C(6) -177.9(7) . . . . yes P(1) C(4) C(8) C(7) 178.9(7) . . . . yes P(1) C(14) C(15) C(16) 178.1(6) . . . . yes P(1) C(14) C(19) C(18) -177.0(6) . . . . yes P(1) C(20) C(21) C(22) 176.1(7) . . . . yes P(1) C(20) C(25) C(24) -175.3(10) . . . . yes P(2) Ru(1) P(1) C(4) -33.0(3) . . . . yes P(2) Ru(1) P(1) C(14) 94.4(3) . . . . yes P(2) Ru(1) P(1) C(20) -149.7(3) . . . . yes P(2) Ru(1) N(1) C(2) -151(5) . . . . yes P(2) Ru(1) C(1) O(1) 126(8) . . . . yes P(2) C(9) Fe(1) C(4) -18.5(5) . . . . yes P(2) C(9) Fe(1) C(5) -55.4(7) . . . . yes P(2) C(9) Fe(1) C(6) 8(17) . . . . yes P(2) C(9) Fe(1) C(7) 62.2(6) . . . . yes P(2) C(9) Fe(1) C(8) 26.5(5) . . . . yes P(2) C(9) Fe(1) C(10) -116.0(6) . . . . yes P(2) C(9) Fe(1) C(11) -153.6(5) . . . . yes P(2) C(9) Fe(1) C(12) 163.8(5) . . . . yes P(2) C(9) Fe(1) C(13) 126.5(7) . . . . yes P(2) C(9) C(10) C(11) -176.8(7) . . . . yes P(2) C(9) C(13) C(12) 176.2(8) . . . . yes P(2) C(26) C(27) C(28) -179.7(6) . . . . yes P(2) C(26) C(31) C(30) 179.7(6) . . . . yes P(2) C(32) C(33) C(34) 176.3(7) . . . . yes P(2) C(32) C(37) C(36) -176.8(7) . . . . yes O(1) C(1) Ru(1) N(1) -25(10) . . . . yes N(1) Ru(1) P(1) C(4) 60.6(4) . . . . yes N(1) Ru(1) P(1) C(14) -172.1(3) . . . . yes N(1) Ru(1) P(1) C(20) -56.1(3) . . . . yes N(1) Ru(1) P(2) C(9) -90.0(4) . . . . yes N(1) Ru(1) P(2) C(26) 149.0(3) . . . . yes N(1) Ru(1) P(2) C(32) 33.3(4) . . . . yes C(1) Ru(1) P(1) C(4) -125.7(4) . . . . yes C(1) Ru(1) P(1) C(14) 1.7(3) . . . . yes C(1) Ru(1) P(1) C(20) 117.6(3) . . . . yes C(1) Ru(1) P(2) C(9) 93.1(4) . . . . yes C(1) Ru(1) P(2) C(26) -28.0(4) . . . . yes C(1) Ru(1) P(2) C(32) -143.6(4) . . . . yes C(1) Ru(1) N(1) C(2) 0(7) . . . . yes C(4) Fe(1) C(5) C(6) 120.3(7) . . . . yes C(4) Fe(1) C(6) C(5) -37.8(5) . . . . yes C(4) Fe(1) C(6) C(7) 81.8(5) . . . . yes C(4) Fe(1) C(7) C(6) -82.1(5) . . . . yes C(4) Fe(1) C(7) C(8) 39.1(5) . . . . yes C(4) Fe(1) C(8) C(7) -118.6(7) . . . . yes C(4) Fe(1) C(9) C(10) 97.5(4) . . . . yes C(4) Fe(1) C(9) C(13) -145.0(5) . . . . yes C(4) Fe(1) C(10) C(9) -98.2(4) . . . . yes C(4) Fe(1) C(10) C(11) 142.8(5) . . . . yes C(4) Fe(1) C(11) C(10) -58.4(7) . . . . yes C(4) Fe(1) C(11) C(12) -178.0(6) . . . . yes C(4) Fe(1) C(12) C(11) 29(7) . . . . yes C(4) Fe(1) C(12) C(13) -91(7) . . . . yes C(4) Fe(1) C(13) C(9) 56.6(7) . . . . yes C(4) Fe(1) C(13) C(12) 175.8(6) . . . . yes C(4) P(1) C(14) C(15) 102.8(6) . . . . yes C(4) P(1) C(14) C(19) -75.1(6) . . . . yes C(4) P(1) C(20) C(21) 154.7(7) . . . . yes C(4) P(1) C(20) C(25) -30.6(9) . . . . yes C(4) C(5) Fe(1) C(6) -120.3(7) . . . . yes C(4) C(5) Fe(1) C(7) -82.9(5) . . . . yes C(4) C(5) Fe(1) C(8) -39.4(4) . . . . yes C(4) C(5) Fe(1) C(9) 58.3(7) . . . . yes C(4) C(5) Fe(1) C(10) 96.6(5) . . . . yes C(4) C(5) Fe(1) C(11) 140.2(5) . . . . yes C(4) C(5) Fe(1) C(12) 175.9(6) . . . . yes C(4) C(5) Fe(1) C(13) 169(14) . . . . yes C(4) C(5) C(6) C(7) -1(1) . . . . yes C(4) C(8) Fe(1) C(5) 38.9(5) . . . . yes C(4) C(8) Fe(1) C(6) 82.1(5) . . . . yes C(4) C(8) Fe(1) C(7) 118.6(7) . . . . yes C(4) C(8) Fe(1) C(9) -97.6(5) . . . . yes C(4) C(8) Fe(1) C(10) -59.6(7) . . . . yes C(4) C(8) Fe(1) C(11) -105(25) . . . . yes C(4) C(8) Fe(1) C(12) -177.9(6) . . . . yes C(4) C(8) Fe(1) C(13) -141.8(5) . . . . yes C(4) C(8) C(7) C(6) 0(1) . . . . yes C(5) Fe(1) C(4) C(8) -117.6(7) . . . . yes C(5) Fe(1) C(6) C(7) 119.6(7) . . . . yes C(5) Fe(1) C(7) C(6) -37.3(5) . . . . yes C(5) Fe(1) C(7) C(8) 83.9(5) . . . . yes C(5) Fe(1) C(8) C(7) -79.7(5) . . . . yes C(5) Fe(1) C(9) C(10) 60.6(6) . . . . yes C(5) Fe(1) C(9) C(13) 178.1(5) . . . . yes C(5) Fe(1) C(10) C(9) -142.6(4) . . . . yes C(5) Fe(1) C(10) C(11) 98.4(5) . . . . yes C(5) Fe(1) C(11) C(10) -97.8(5) . . . . yes C(5) Fe(1) C(11) C(12) 142.6(6) . . . . yes C(5) Fe(1) C(12) C(11) -58.7(9) . . . . yes C(5) Fe(1) C(12) C(13) -179.8(5) . . . . yes C(5) Fe(1) C(13) C(9) -112(14) . . . . yes C(5) Fe(1) C(13) C(12) 6(14) . . . . yes C(5) C(4) Fe(1) C(6) 36.6(5) . . . . yes C(5) C(4) Fe(1) C(7) 80.0(5) . . . . yes C(5) C(4) Fe(1) C(8) 117.6(7) . . . . yes C(5) C(4) Fe(1) C(9) -143.9(4) . . . . yes C(5) C(4) Fe(1) C(10) -99.4(5) . . . . yes C(5) C(4) Fe(1) C(11) -63.3(7) . . . . yes C(5) C(4) Fe(1) C(12) -91(7) . . . . yes C(5) C(4) Fe(1) C(13) -179.6(5) . . . . yes C(5) C(4) P(1) C(14) 3.8(9) . . . . yes C(5) C(4) P(1) C(20) -101.9(8) . . . . yes C(5) C(4) C(8) C(7) 0(1) . . . . yes C(5) C(6) Fe(1) C(7) -119.6(7) . . . . yes C(5) C(6) Fe(1) C(8) -83.1(5) . . . . yes C(5) C(6) Fe(1) C(9) -65(17) . . . . yes C(5) C(6) Fe(1) C(10) 58.6(7) . . . . yes C(5) C(6) Fe(1) C(11) 97.0(5) . . . . yes C(5) C(6) Fe(1) C(12) 139.9(5) . . . . yes C(5) C(6) Fe(1) C(13) 178.1(5) . . . . yes C(5) C(6) C(7) C(8) 1(1) . . . . yes C(6) Fe(1) C(4) C(8) -80.9(5) . . . . yes C(6) Fe(1) C(7) C(8) 121.2(7) . . . . yes C(6) Fe(1) C(8) C(7) -36.5(5) . . . . yes C(6) Fe(1) C(9) C(10) 124(17) . . . . yes C(6) Fe(1) C(9) C(13) -117(17) . . . . yes C(6) Fe(1) C(10) C(9) -178.8(4) . . . . yes C(6) Fe(1) C(10) C(11) 62.2(6) . . . . yes C(6) Fe(1) C(11) C(10) -141.2(5) . . . . yes C(6) Fe(1) C(11) C(12) 99.3(6) . . . . yes C(6) Fe(1) C(12) C(11) -97.6(7) . . . . yes C(6) Fe(1) C(12) C(13) 141.4(5) . . . . yes C(6) Fe(1) C(13) C(9) 178.7(5) . . . . yes C(6) Fe(1) C(13) C(12) -62.2(8) . . . . yes C(6) C(5) Fe(1) C(7) 37.5(5) . . . . yes C(6) C(5) Fe(1) C(8) 80.9(5) . . . . yes C(6) C(5) Fe(1) C(9) 178.6(5) . . . . yes C(6) C(5) Fe(1) C(10) -143.1(5) . . . . yes C(6) C(5) Fe(1) C(11) -99.5(6) . . . . yes C(6) C(5) Fe(1) C(12) -63.8(8) . . . . yes C(6) C(5) Fe(1) C(13) -70(14) . . . . yes C(6) C(5) C(4) C(8) 1(1) . . . . yes C(6) C(7) Fe(1) C(8) -121.2(7) . . . . yes C(6) C(7) Fe(1) C(9) -178.8(4) . . . . yes C(6) C(7) Fe(1) C(10) -60(15) . . . . yes C(6) C(7) Fe(1) C(11) 59.5(7) . . . . yes C(6) C(7) Fe(1) C(12) 97.5(5) . . . . yes C(6) C(7) Fe(1) C(13) 141.3(5) . . . . yes C(7) Fe(1) C(4) C(8) -37.5(5) . . . . yes C(7) Fe(1) C(9) C(10) 178.2(5) . . . . yes C(7) Fe(1) C(9) C(13) -64.3(6) . . . . yes C(7) Fe(1) C(10) C(9) -119(15) . . . . yes C(7) Fe(1) C(10) C(11) 121(15) . . . . yes C(7) Fe(1) C(11) C(10) -178.2(5) . . . . yes C(7) Fe(1) C(11) C(12) 62.2(9) . . . . yes C(7) Fe(1) C(12) C(11) -141.7(6) . . . . yes C(7) Fe(1) C(12) C(13) 97.3(6) . . . . yes C(7) Fe(1) C(13) C(9) 140.3(5) . . . . yes C(7) Fe(1) C(13) C(12) -100.6(6) . . . . yes C(7) C(6) Fe(1) C(8) 36.5(5) . . . . yes C(7) C(6) Fe(1) C(9) 54(17) . . . . yes C(7) C(6) Fe(1) C(10) 178.2(5) . . . . yes C(7) C(6) Fe(1) C(11) -143.4(5) . . . . yes C(7) C(6) Fe(1) C(12) -100.5(5) . . . . yes C(7) C(6) Fe(1) C(13) -62.3(7) . . . . yes C(7) C(8) Fe(1) C(9) 143.8(5) . . . . yes C(7) C(8) Fe(1) C(10) -178.2(5) . . . . yes C(7) C(8) Fe(1) C(11) 135(25) . . . . yes C(7) C(8) Fe(1) C(12) 63.5(8) . . . . yes C(7) C(8) Fe(1) C(13) 99.6(6) . . . . yes C(8) Fe(1) C(9) C(10) 142.5(4) . . . . yes C(8) Fe(1) C(9) C(13) -100.0(5) . . . . yes C(8) Fe(1) C(10) C(9) -60.3(6) . . . . yes C(8) Fe(1) C(10) C(11) -179.3(5) . . . . yes C(8) Fe(1) C(11) C(10) 46(25) . . . . yes C(8) Fe(1) C(11) C(12) -72(25) . . . . yes C(8) Fe(1) C(12) C(11) 179.1(6) . . . . yes C(8) Fe(1) C(12) C(13) 58.0(9) . . . . yes C(8) Fe(1) C(13) C(9) 96.5(5) . . . . yes C(8) Fe(1) C(13) C(12) -144.3(6) . . . . yes C(8) C(4) Fe(1) C(9) 98.6(5) . . . . yes C(8) C(4) Fe(1) C(10) 143.0(5) . . . . yes C(8) C(4) Fe(1) C(11) 179.1(6) . . . . yes C(8) C(4) Fe(1) C(12) 150(7) . . . . yes C(8) C(4) Fe(1) C(13) 62.8(7) . . . . yes C(8) C(4) P(1) C(14) -175.0(8) . . . . yes C(8) C(4) P(1) C(20) 79.3(8) . . . . yes C(8) C(7) Fe(1) C(9) -57.6(7) . . . . yes C(8) C(7) Fe(1) C(10) 60(15) . . . . yes C(8) C(7) Fe(1) C(11) -179.3(5) . . . . yes C(8) C(7) Fe(1) C(12) -141.4(5) . . . . yes C(8) C(7) Fe(1) C(13) -97.5(5) . . . . yes C(9) Fe(1) C(10) C(11) -119.0(6) . . . . yes C(9) Fe(1) C(11) C(10) 38.5(4) . . . . yes C(9) Fe(1) C(11) C(12) -81.1(6) . . . . yes C(9) Fe(1) C(12) C(11) 82.9(6) . . . . yes C(9) Fe(1) C(12) C(13) -38.2(5) . . . . yes C(9) Fe(1) C(13) C(12) 119.2(8) . . . . yes C(9) P(2) C(26) C(27) 28.3(6) . . . . yes C(9) P(2) C(26) C(31) -154.6(6) . . . . yes C(9) P(2) C(32) C(33) 52.7(7) . . . . yes C(9) P(2) C(32) C(37) -131.8(6) . . . . yes C(9) C(10) Fe(1) C(11) 119.0(6) . . . . yes C(9) C(10) Fe(1) C(12) 82.2(4) . . . . yes C(9) C(10) Fe(1) C(13) 38.7(4) . . . . yes C(9) C(10) C(11) C(12) 0(1) . . . . yes C(9) C(13) Fe(1) C(10) -39.2(4) . . . . yes C(9) C(13) Fe(1) C(11) -83.1(5) . . . . yes C(9) C(13) Fe(1) C(12) -119.2(8) . . . . yes C(9) C(13) C(12) C(11) 0(1) . . . . yes C(10) Fe(1) C(9) C(13) 117.5(6) . . . . yes C(10) Fe(1) C(11) C(12) -119.6(8) . . . . yes C(10) Fe(1) C(12) C(11) 37.8(6) . . . . yes C(10) Fe(1) C(12) C(13) -83.3(6) . . . . yes C(10) Fe(1) C(13) C(12) 80.0(6) . . . . yes C(10) C(9) Fe(1) C(11) -37.6(4) . . . . yes C(10) C(9) Fe(1) C(12) -80.2(4) . . . . yes C(10) C(9) Fe(1) C(13) -117.5(6) . . . . yes C(10) C(9) P(2) C(26) 66.6(8) . . . . yes C(10) C(9) P(2) C(32) 173.4(7) . . . . yes C(10) C(9) C(13) C(12) 1(1) . . . . yes C(10) C(11) Fe(1) C(12) 119.6(8) . . . . yes C(10) C(11) Fe(1) C(13) 82.9(5) . . . . yes C(10) C(11) C(12) C(13) 0(1) . . . . yes C(11) Fe(1) C(9) C(13) 79.9(5) . . . . yes C(11) Fe(1) C(12) C(13) -121.0(9) . . . . yes C(11) Fe(1) C(13) C(12) 36.1(6) . . . . yes C(11) C(10) Fe(1) C(12) -36.8(5) . . . . yes C(11) C(10) Fe(1) C(13) -80.3(5) . . . . yes C(11) C(10) C(9) C(13) -1(1) . . . . yes C(11) C(12) Fe(1) C(13) 121.0(9) . . . . yes C(12) Fe(1) C(9) C(13) 37.3(5) . . . . yes C(12) C(11) Fe(1) C(13) -36.7(6) . . . . yes C(13) C(9) P(2) C(26) -107.9(9) . . . . yes C(13) C(9) P(2) C(32) -1.1(10) . . . . yes C(14) P(1) C(20) C(21) 48.4(8) . . . . yes C(14) P(1) C(20) C(25) -137.0(8) . . . . yes C(14) C(15) C(16) C(17) 0(1) . . . . yes C(14) C(19) C(18) C(17) -2(1) . . . . yes C(15) C(14) P(1) C(20) -150.4(6) . . . . yes C(15) C(14) C(19) C(18) 4(1) . . . . yes C(15) C(16) C(17) C(18) 1(1) . . . . yes C(16) C(15) C(14) C(19) -3(1) . . . . yes C(16) C(17) C(18) C(19) 0(1) . . . . yes C(19) C(14) P(1) C(20) 31.6(6) . . . . yes C(20) C(21) C(22) C(23) -2(1) . . . . yes C(20) C(25) C(24) C(23) 1(2) . . . . yes C(21) C(20) C(25) C(24) 0(1) . . . . yes C(21) C(22) C(23) C(24) 3(1) . . . . yes C(22) C(21) C(20) C(25) 1(1) . . . . yes C(22) C(23) C(24) C(25) -2(2) . . . . yes C(26) P(2) C(32) C(33) 157.5(6) . . . . yes C(26) P(2) C(32) C(37) -27.0(7) . . . . yes C(26) C(27) C(28) C(29) 0(1) . . . . yes C(26) C(31) C(30) C(29) 0(1) . . . . yes C(27) C(26) P(2) C(32) -80.2(6) . . . . yes C(27) C(26) C(31) C(30) -3(1) . . . . yes C(27) C(28) C(29) C(30) -2(1) . . . . yes C(28) C(27) C(26) C(31) 2(1) . . . . yes C(28) C(29) C(30) C(31) 2(1) . . . . yes C(31) C(26) P(2) C(32) 96.9(6) . . . . yes C(32) C(33) C(34) C(35) 1(1) . . . . yes C(32) C(37) C(36) C(35) 0(1) . . . . yes C(33) C(32) C(37) C(36) -1(1) . . . . yes C(33) C(34) C(35) C(36) -2(1) . . . . yes C(34) C(33) C(32) C(37) 0(1) . . . . yes C(34) C(35) C(36) C(37) 2(1) . . . . yes #------------------------------------------------------------------------------ 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 Ru(1) Ru(1) 3.789(1) . 2_555 yes Cl(4) F(4) 3.51(2) . 2_666 ? Cl(6) O(1) 3.328(10) . 1_656 ? Cl(6) C(35) 3.51(1) . 2_656 ? Cl(7) Cl(7) 2.82(3) . 2_656 ? Cl(9) C(30) 3.31(2) . 1_656 ? Cl(9) F(1) 3.34(3) . 1_655 ? Cl(9) C(3) 3.35(3) . 2_656 ? Cl(9) O(1) 3.35(3) . 1_656 ? Cl(9) F(3) 3.36(4) . 1_655 ? Cl(9) C(12) 3.40(3) . 2_666 ? Cl(9) C(11) 3.55(3) . 2_666 ? Cl(10) B(1) 2.8(1) . 1_655 ? Cl(10) F(1) 3.18(9) . 1_655 ? Cl(10) C(25) 3.22(5) . 1_655 ? Cl(10) F(2) 3.3(1) . 1_655 ? Cl(10) C(24) 3.34(7) . 1_655 ? Cl(10) C(3) 3.5(1) . 1_655 ? F(1) C(40) 3.13(8) . 1_455 ? F(1) C(38) 3.25(3) . 2_666 ? F(1) C(29) 3.32(1) . 1_556 ? F(1) C(6) 3.48(1) . 2_566 ? F(1) C(30) 3.53(1) . 1_556 ? F(3) C(40) 3.23(9) . 1_455 ? F(3) C(24) 3.53(2) . 2_556 ? F(3) C(30) 3.58(2) . 1_556 ? F(4) C(29) 3.41(2) . 1_556 ? F(4) C(30) 3.45(2) . 1_556 ? F(4) C(38) 3.46(4) . 2_666 ? C(10) C(10) 3.58(2) . 2_565 ? C(16) C(27) 3.60(1) . 2_565 ? C(40) B(1) 3.54(9) . 1_655 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------