Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _audit_creation_date 25-08-02 _journal_coden_Cambridge 0222 loop_ _publ_author_name 'P. Braunstein' 'Guislaine Clerc' 'Giuseppe Mantovani' 'Xavier Morise' 'Richard Welter' _publ_contact_author_name 'Prof P Braunstein' _publ_contact_author_address ; Laboratoire de Chimie de Coordination Insitut Le Bel, Universite Louis Pasteur 4 Rue Blaise Pascal Strasbourg Cedex F-67070 FRANCE ; _publ_contact_author_email BRAUNST@CHEMIE.U-STRASBG.FR _publ_requested_category FM _publ_section_title ; Phosphinooxazolines as new assembling ligands in heterometallic complexes ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. E.Dowty, ATOMSV6 (2002), Shape Software. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. University of Gottingen. Germany. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; data_st878 _database_code_CSD 192296 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H32 Cl2 Co Fe2 N2 O10 P2' _chemical_formula_sum 'C40 H32 Cl2 Co Fe2 N2 O10 P2' _chemical_formula_weight 1004.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.619(5) _cell_length_b 14.350(5) _cell_length_c 30.846(5) _cell_angle_alpha 90.0 _cell_angle_beta 92.441(5) _cell_angle_gamma 90.0 _cell_volume 4254(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 44475 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour Blue _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2036 _exptl_absorpt_coefficient_mu 1.317 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9639 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1786 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9638 _reflns_number_gt 7470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ATOMS V6 (Dowty, 2002)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. We succeeded in extracting an almost not-twinned crystal, but of quality sufficient for an unambigous molecular structure resolution. This point should be explain the relative high R values. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9629 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1484 _refine_ls_R_factor_gt 0.1220 _refine_ls_wR_factor_ref 0.2545 _refine_ls_wR_factor_gt 0.2314 _refine_ls_goodness_of_fit_ref 1.257 _refine_ls_restrained_S_all 1.257 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.24052(14) 0.27793(10) 0.69639(4) 0.0250(3) Uani 1 1 d . . . Fe2 Fe 0.24394(13) 0.11415(8) 0.50260(4) 0.0212(3) Uani 1 1 d . . . Co Co 0.53072(13) 0.39740(8) 0.57300(4) 0.0210(3) Uani 1 1 d . . . Cl1 Cl 0.6783(3) 0.39312(18) 0.51913(8) 0.0355(6) Uani 1 1 d . . . Cl2 Cl 0.5432(3) 0.52320(15) 0.61713(7) 0.0282(5) Uani 1 1 d . . . P1 P 0.4553(2) 0.29223(15) 0.72522(7) 0.0201(5) Uani 1 1 d . . . P2 P 0.2449(2) 0.22866(15) 0.45366(7) 0.0165(4) Uani 1 1 d . . . N1 N 0.5862(8) 0.2845(5) 0.6096(2) 0.0257(17) Uani 1 1 d . . . N2 N 0.3297(7) 0.3929(5) 0.5488(2) 0.0212(16) Uani 1 1 d . . . C1 C 0.1839(10) 0.2285(7) 0.7465(3) 0.033(2) Uani 1 1 d . . . C2 C 0.2964(10) 0.1944(7) 0.6576(3) 0.032(2) Uani 1 1 d . . . C3 C 0.2490(10) 0.4033(8) 0.6889(3) 0.032(2) Uani 1 1 d . . . C4 C 0.0692(12) 0.2768(8) 0.6737(4) 0.044(3) Uani 1 1 d . . . C5 C 0.4685(9) 0.3800(6) 0.7672(3) 0.0198(18) Uani 1 1 d . . . C6 C 0.4171(10) 0.3580(7) 0.8083(3) 0.028(2) Uani 1 1 d . . . H6 H 0.3828 0.2973 0.8137 0.034 Uiso 1 1 calc . . . C7 C 0.4168(11) 0.4237(8) 0.8399(3) 0.035(2) Uani 1 1 d . . . H7 H 0.3818 0.4079 0.8673 0.042 Uiso 1 1 calc . . . C8 C 0.4659(11) 0.5132(8) 0.8335(3) 0.038(3) Uani 1 1 d . . . H8 H 0.4649 0.5582 0.8561 0.046 Uiso 1 1 calc . . . C9 C 0.5163(11) 0.5356(7) 0.7937(3) 0.034(2) Uani 1 1 d . . . H9 H 0.5531 0.5960 0.7890 0.041 Uiso 1 1 calc . . . C10 C 0.5137(10) 0.4711(6) 0.7608(3) 0.028(2) Uani 1 1 d . . . H10 H 0.5433 0.4890 0.7330 0.033 Uiso 1 1 calc . . . C11 C 0.5386(10) 0.1912(6) 0.7519(3) 0.0232(19) Uani 1 1 d . . . C12 C 0.4822(10) 0.1032(6) 0.7484(3) 0.026(2) Uani 1 1 d . . . H12 H 0.3989 0.0929 0.7314 0.032 Uiso 1 1 calc . . . C13 C 0.5484(11) 0.0297(7) 0.7700(3) 0.034(2) Uani 1 1 d . . . H13 H 0.5088 -0.0308 0.7681 0.041 Uiso 1 1 calc . . . C14 C 0.6696(12) 0.0430(7) 0.7940(4) 0.040(3) Uani 1 1 d . . . H14 H 0.7120 -0.0074 0.8095 0.048 Uiso 1 1 calc . . . C15 C 0.7300(11) 0.1306(8) 0.7955(3) 0.038(3) Uani 1 1 d . . . H15 H 0.8174 0.1392 0.8104 0.046 Uiso 1 1 calc . . . C16 C 0.6637(10) 0.2056(6) 0.7754(3) 0.027(2) Uani 1 1 d . . . H16 H 0.7031 0.2662 0.7776 0.033 Uiso 1 1 calc . . . C17 C 0.5877(9) 0.3324(6) 0.6869(3) 0.0222(19) Uani 1 1 d . . . H17A H 0.5593 0.3941 0.6752 0.027 Uiso 1 1 calc . . . H17B H 0.6779 0.3403 0.7031 0.027 Uiso 1 1 calc . . . C18 C 0.6071(9) 0.2683(6) 0.6504(3) 0.0218(19) Uani 1 1 d . . . C19 C 0.6757(14) 0.1346(8) 0.6211(4) 0.049(3) Uani 1 1 d . . . H19A H 0.6233 0.0752 0.6206 0.059 Uiso 1 1 calc . . . H19B H 0.7755 0.1208 0.6176 0.059 Uiso 1 1 calc . . . C20 C 0.6220(12) 0.1977(7) 0.5862(3) 0.040(3) Uani 1 1 d . . . H20A H 0.5387 0.1708 0.5709 0.048 Uiso 1 1 calc . . . H20B H 0.6939 0.2098 0.5649 0.048 Uiso 1 1 calc . . . C21 C 0.1467(10) 0.1832(7) 0.5394(3) 0.028(2) Uani 1 1 d . . . C22 C 0.2534(11) 0.0253(7) 0.5432(3) 0.033(2) Uani 1 1 d . . . C23 C 0.4274(10) 0.1121(6) 0.4982(3) 0.023(2) Uani 1 1 d . . . C24 C 0.1476(10) 0.0386(6) 0.4654(3) 0.029(2) Uani 1 1 d . . . C25 C 0.2241(10) 0.4286(7) 0.5762(3) 0.027(2) Uani 1 1 d . . . H25A H 0.2560 0.4863 0.5912 0.032 Uiso 1 1 calc . . . H25B H 0.1993 0.3820 0.5983 0.032 Uiso 1 1 calc . . . C26 C 0.0978(10) 0.4488(7) 0.5440(3) 0.034(2) Uani 1 1 d . . . H26A H 0.0103 0.4227 0.5547 0.040 Uiso 1 1 calc . . . H26B H 0.0858 0.5165 0.5389 0.040 Uiso 1 1 calc . . . C27 C 0.2724(8) 0.3774(5) 0.5110(3) 0.0158(17) Uani 1 1 d . . . C28 C 0.3379(9) 0.3355(5) 0.4730(3) 0.0191(18) Uani 1 1 d . . . H28A H 0.4358 0.3197 0.4809 0.023 Uiso 1 1 calc . . . H28B H 0.3379 0.3817 0.4492 0.023 Uiso 1 1 calc . . . C29 C 0.3344(8) 0.1962(6) 0.4048(3) 0.0188(18) Uani 1 1 d . . . C30 C 0.2648(10) 0.1378(6) 0.3756(3) 0.027(2) Uani 1 1 d . . . H30 H 0.1709 0.1208 0.3799 0.032 Uiso 1 1 calc . . . C31 C 0.3329(11) 0.1039(6) 0.3398(3) 0.030(2) Uani 1 1 d . . . H31 H 0.2852 0.0631 0.3199 0.036 Uiso 1 1 calc . . . C32 C 0.4703(10) 0.1292(7) 0.3328(3) 0.033(2) Uani 1 1 d . . . H32 H 0.5167 0.1054 0.3086 0.039 Uiso 1 1 calc . . . C33 C 0.5373(10) 0.1888(8) 0.3614(4) 0.038(3) Uani 1 1 d . . . H33 H 0.6304 0.2071 0.3567 0.046 Uiso 1 1 calc . . . C34 C 0.4702(9) 0.2229(7) 0.3974(3) 0.027(2) Uani 1 1 d . . . H34 H 0.5176 0.2646 0.4168 0.033 Uiso 1 1 calc . . . C35 C 0.0783(8) 0.2702(6) 0.4308(3) 0.0179(17) Uani 1 1 d . . . C36 C 0.0755(9) 0.3345(6) 0.3973(3) 0.025(2) Uani 1 1 d . . . H36 H 0.1600 0.3578 0.3867 0.030 Uiso 1 1 calc . . . C37 C -0.0511(11) 0.3648(7) 0.3794(3) 0.032(2) Uani 1 1 d . . . H37 H -0.0535 0.4072 0.3558 0.039 Uiso 1 1 calc . . . C38 C -0.1730(10) 0.3334(6) 0.3958(3) 0.031(2) Uani 1 1 d . . . H38 H -0.2595 0.3554 0.3838 0.037 Uiso 1 1 calc . . . C39 C -0.1709(9) 0.2701(7) 0.4295(4) 0.033(2) Uani 1 1 d . . . H39 H -0.2559 0.2484 0.4404 0.040 Uiso 1 1 calc . . . C40 C -0.0455(9) 0.2380(6) 0.4476(3) 0.0227(19) Uani 1 1 d . . . H40 H -0.0438 0.1950 0.4711 0.027 Uiso 1 1 calc . . . O1 O 0.1461(8) 0.1956(6) 0.7774(3) 0.052(2) Uani 1 1 d . . . O2 O 0.3303(8) 0.1404(5) 0.6328(3) 0.045(2) Uani 1 1 d . . . O3 O 0.2514(8) 0.4807(5) 0.6842(3) 0.0408(18) Uani 1 1 d . . . O4 O -0.0440(8) 0.2798(6) 0.6603(3) 0.061(2) Uani 1 1 d . . . O5 O 0.6565(8) 0.1838(5) 0.6609(2) 0.0346(17) Uani 1 1 d . . . O6 O 0.0831(8) 0.2229(5) 0.5639(2) 0.0443(19) Uani 1 1 d . . . O7 O 0.2591(9) -0.0308(5) 0.5693(3) 0.050(2) Uani 1 1 d . . . O8 O 0.5453(7) 0.1130(4) 0.4944(2) 0.0309(15) Uani 1 1 d . . . O9 O 0.0905(9) -0.0121(6) 0.4436(3) 0.054(2) Uani 1 1 d . . . O10 O 0.1399(6) 0.4012(4) 0.5055(2) 0.0242(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0240(7) 0.0279(7) 0.0231(7) 0.0011(6) -0.0001(5) -0.0025(6) Fe2 0.0294(7) 0.0158(6) 0.0186(6) 0.0022(5) 0.0046(5) -0.0004(5) Co 0.0244(6) 0.0207(6) 0.0177(6) 0.0019(5) -0.0021(5) -0.0008(5) Cl1 0.0344(13) 0.0435(15) 0.0295(13) 0.0021(11) 0.0104(10) -0.0023(11) Cl2 0.0408(13) 0.0206(11) 0.0228(11) -0.0013(9) -0.0037(10) -0.0054(10) P1 0.0247(12) 0.0178(11) 0.0176(11) 0.0022(9) -0.0012(9) 0.0006(9) P2 0.0161(10) 0.0172(11) 0.0163(10) -0.0012(8) 0.0014(8) -0.0004(8) N1 0.038(4) 0.023(4) 0.017(4) -0.002(3) 0.004(3) 0.001(3) N2 0.027(4) 0.019(4) 0.017(4) 0.000(3) -0.005(3) 0.007(3) C1 0.035(5) 0.041(6) 0.024(5) 0.008(5) 0.009(4) -0.008(5) C2 0.035(6) 0.034(6) 0.029(5) 0.002(5) 0.000(4) -0.011(4) C3 0.020(5) 0.045(6) 0.030(5) 0.000(5) -0.004(4) 0.007(4) C4 0.036(6) 0.049(7) 0.047(7) 0.002(6) -0.007(5) -0.003(5) C5 0.026(5) 0.018(4) 0.014(4) -0.008(3) -0.003(3) -0.005(4) C6 0.034(5) 0.026(5) 0.026(5) -0.002(4) 0.006(4) 0.000(4) C7 0.038(6) 0.049(7) 0.019(5) -0.003(4) -0.002(4) 0.016(5) C8 0.052(7) 0.039(6) 0.023(5) -0.014(4) -0.005(5) 0.015(5) C9 0.039(6) 0.030(5) 0.033(6) -0.007(4) -0.008(5) 0.013(4) C10 0.034(5) 0.027(5) 0.022(5) 0.004(4) 0.001(4) 0.006(4) C11 0.038(5) 0.016(4) 0.016(4) -0.006(3) 0.004(4) 0.002(4) C12 0.027(5) 0.025(5) 0.028(5) 0.001(4) 0.000(4) 0.003(4) C13 0.049(6) 0.021(5) 0.033(6) 0.008(4) 0.018(5) 0.008(5) C14 0.048(7) 0.036(6) 0.034(6) 0.008(5) 0.001(5) 0.021(5) C15 0.041(6) 0.045(7) 0.028(5) 0.002(5) -0.001(5) 0.008(5) C16 0.038(5) 0.023(5) 0.020(5) 0.000(4) -0.004(4) 0.002(4) C17 0.023(5) 0.025(5) 0.019(4) 0.000(4) 0.000(4) -0.006(4) C18 0.017(4) 0.022(5) 0.026(5) 0.008(4) 0.002(4) 0.002(4) C19 0.078(9) 0.036(6) 0.032(6) -0.008(5) -0.007(6) 0.019(6) C20 0.063(8) 0.035(6) 0.021(5) 0.000(4) 0.000(5) 0.015(5) C21 0.036(5) 0.032(5) 0.016(5) 0.006(4) 0.000(4) 0.011(4) C22 0.044(6) 0.022(5) 0.033(6) 0.012(4) 0.013(5) 0.004(4) C23 0.040(6) 0.010(4) 0.019(4) -0.001(3) -0.007(4) 0.006(4) C24 0.039(6) 0.023(5) 0.026(5) 0.005(4) 0.012(4) -0.004(4) C25 0.027(5) 0.039(5) 0.015(4) -0.007(4) 0.003(4) -0.004(4) C26 0.026(5) 0.037(6) 0.038(6) -0.016(5) 0.003(4) 0.011(4) C27 0.022(4) 0.010(4) 0.015(4) 0.004(3) -0.002(3) -0.004(3) C28 0.028(5) 0.012(4) 0.017(4) 0.000(3) 0.001(4) 0.004(3) C29 0.015(4) 0.019(4) 0.022(4) 0.003(3) 0.000(3) 0.000(3) C30 0.033(5) 0.023(5) 0.025(5) -0.001(4) 0.007(4) -0.013(4) C31 0.041(6) 0.025(5) 0.023(5) -0.003(4) -0.001(4) 0.002(4) C32 0.030(5) 0.040(6) 0.029(5) -0.010(4) 0.009(4) 0.001(4) C33 0.020(5) 0.053(7) 0.041(6) -0.019(5) 0.006(4) -0.009(4) C34 0.026(5) 0.031(5) 0.026(5) -0.012(4) 0.005(4) -0.004(4) C35 0.014(4) 0.017(4) 0.022(4) -0.003(3) -0.002(3) 0.004(3) C36 0.025(5) 0.028(5) 0.021(5) 0.004(4) 0.004(4) 0.006(4) C37 0.035(6) 0.031(5) 0.030(5) -0.001(4) -0.007(4) 0.009(4) C38 0.024(5) 0.025(5) 0.042(6) -0.020(5) -0.015(4) 0.009(4) C39 0.018(5) 0.036(6) 0.046(6) -0.010(5) -0.005(4) 0.005(4) C40 0.016(4) 0.022(5) 0.031(5) -0.008(4) 0.006(4) -0.003(3) O1 0.057(5) 0.061(6) 0.038(5) 0.001(4) 0.012(4) -0.019(4) O2 0.051(5) 0.049(5) 0.036(4) -0.018(4) 0.002(4) -0.006(4) O3 0.053(5) 0.029(4) 0.041(4) -0.005(3) 0.004(4) 0.007(4) O4 0.032(5) 0.074(6) 0.076(7) 0.003(5) -0.008(4) -0.004(4) O5 0.054(5) 0.027(4) 0.022(4) 0.005(3) 0.002(3) 0.015(3) O6 0.065(5) 0.034(4) 0.035(4) -0.001(3) 0.021(4) 0.011(4) O7 0.072(6) 0.045(5) 0.036(4) 0.018(4) 0.021(4) 0.014(4) O8 0.027(4) 0.030(4) 0.035(4) 0.003(3) -0.004(3) 0.007(3) O9 0.076(6) 0.046(5) 0.040(5) -0.012(4) 0.009(4) -0.032(5) O10 0.020(3) 0.028(3) 0.025(3) -0.005(3) -0.003(3) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C4 1.763(11) . ? Fe1 C2 1.791(11) . ? Fe1 C1 1.807(9) . ? Fe1 C3 1.816(11) . ? Fe1 P1 2.223(3) . ? Fe2 C23 1.776(10) . ? Fe2 C22 1.786(9) . ? Fe2 C21 1.799(10) . ? Fe2 C24 1.804(10) . ? Fe2 P2 2.232(3) . ? Co N1 2.032(8) . ? Co N2 2.044(7) . ? Co Cl1 2.232(3) . ? Co Cl2 2.261(3) . ? P1 C5 1.808(8) . ? P1 C11 1.835(9) . ? P1 C17 1.866(9) . ? P2 C35 1.825(8) . ? P2 C29 1.827(9) . ? P2 C28 1.860(8) . ? N1 C18 1.286(11) . ? N1 C20 1.487(12) . ? N2 C27 1.287(10) . ? N2 C25 1.444(11) . ? C1 O1 1.136(12) . ? C2 O2 1.148(12) . ? C3 O3 1.121(12) . ? C4 O4 1.149(12) . ? C5 C10 1.395(12) . ? C5 C6 1.414(13) . ? C6 C7 1.358(14) . ? C6 H6 0.9501 . ? C7 C8 1.386(16) . ? C7 H7 0.9506 . ? C8 C9 1.376(15) . ? C8 H8 0.9495 . ? C9 C10 1.372(13) . ? C9 H9 0.9491 . ? C10 H10 0.9500 . ? C11 C12 1.377(13) . ? C11 C16 1.393(13) . ? C12 C13 1.387(13) . ? C12 H12 0.9494 . ? C13 C14 1.367(15) . ? C13 H13 0.9497 . ? C14 C15 1.384(16) . ? C14 H14 0.9501 . ? C15 C16 1.384(13) . ? C15 H15 0.9510 . ? C16 H16 0.9498 . ? C17 C18 1.471(12) . ? C17 H17A 0.9898 . ? C17 H17B 0.9902 . ? C18 O5 1.338(10) . ? C19 O5 1.435(13) . ? C19 C20 1.483(14) . ? C19 H19A 0.9911 . ? C19 H19B 0.9902 . ? C20 H20A 0.9909 . ? C20 H20B 0.9896 . ? C21 O6 1.145(11) . ? C22 O7 1.140(11) . ? C23 O8 1.146(11) . ? C24 O9 1.121(12) . ? C25 C26 1.563(13) . ? C25 H25A 0.9908 . ? C25 H25B 0.9893 . ? C26 O10 1.445(11) . ? C26 H26A 0.9898 . ? C26 H26B 0.9901 . ? C27 O10 1.324(10) . ? C27 C28 1.482(11) . ? C28 H28A 0.9902 . ? C28 H28B 0.9901 . ? C29 C30 1.382(12) . ? C29 C34 1.390(12) . ? C30 C31 1.396(13) . ? C30 H30 0.9497 . ? C31 C32 1.397(14) . ? C31 H31 0.9496 . ? C32 C33 1.371(14) . ? C32 H32 0.9496 . ? C33 C34 1.395(14) . ? C33 H33 0.9498 . ? C34 H34 0.9496 . ? C35 C36 1.384(12) . ? C35 C40 1.398(12) . ? C36 C37 1.386(13) . ? C36 H36 0.9499 . ? C37 C38 1.372(15) . ? C37 H37 0.9497 . ? C38 C39 1.380(15) . ? C38 H38 0.9500 . ? C39 C40 1.386(12) . ? C39 H39 0.9499 . ? C40 H40 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Fe1 C2 91.8(5) . . ? C4 Fe1 C1 91.4(5) . . ? C2 Fe1 C1 114.7(5) . . ? C4 Fe1 C3 90.3(5) . . ? C2 Fe1 C3 124.2(5) . . ? C1 Fe1 C3 121.0(5) . . ? C4 Fe1 P1 175.2(4) . . ? C2 Fe1 P1 91.6(3) . . ? C1 Fe1 P1 90.1(3) . . ? C3 Fe1 P1 85.0(3) . . ? C23 Fe2 C22 91.2(4) . . ? C23 Fe2 C21 127.0(4) . . ? C22 Fe2 C21 87.9(4) . . ? C23 Fe2 C24 115.3(4) . . ? C22 Fe2 C24 91.5(5) . . ? C21 Fe2 C24 117.7(4) . . ? C23 Fe2 P2 85.8(3) . . ? C22 Fe2 P2 176.4(4) . . ? C21 Fe2 P2 92.2(3) . . ? C24 Fe2 P2 91.7(3) . . ? N1 Co N2 113.5(3) . . ? N1 Co Cl1 103.4(2) . . ? N2 Co Cl1 110.4(2) . . ? N1 Co Cl2 107.2(2) . . ? N2 Co Cl2 105.7(2) . . ? Cl1 Co Cl2 116.81(11) . . ? C5 P1 C11 102.3(4) . . ? C5 P1 C17 102.1(4) . . ? C11 P1 C17 103.4(4) . . ? C5 P1 Fe1 112.8(3) . . ? C11 P1 Fe1 119.2(3) . . ? C17 P1 Fe1 115.0(3) . . ? C35 P2 C29 101.6(4) . . ? C35 P2 C28 104.9(4) . . ? C29 P2 C28 103.8(4) . . ? C35 P2 Fe2 118.3(3) . . ? C29 P2 Fe2 112.7(3) . . ? C28 P2 Fe2 114.0(3) . . ? C18 N1 C20 107.0(7) . . ? C18 N1 Co 135.5(6) . . ? C20 N1 Co 117.3(6) . . ? C27 N2 C25 107.9(7) . . ? C27 N2 Co 134.2(6) . . ? C25 N2 Co 116.9(5) . . ? O1 C1 Fe1 178.1(10) . . ? O2 C2 Fe1 179.1(9) . . ? O3 C3 Fe1 178.6(9) . . ? O4 C4 Fe1 176.5(12) . . ? C10 C5 C6 117.3(8) . . ? C10 C5 P1 124.3(7) . . ? C6 C5 P1 118.0(6) . . ? C7 C6 C5 120.1(9) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C8 121.9(10) . . ? C6 C7 H7 119.0 . . ? C8 C7 H7 119.1 . . ? C9 C8 C7 118.6(9) . . ? C9 C8 H8 120.7 . . ? C7 C8 H8 120.7 . . ? C10 C9 C8 120.4(10) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C5 121.5(9) . . ? C9 C10 H10 119.2 . . ? C5 C10 H10 119.3 . . ? C12 C11 C16 120.4(8) . . ? C12 C11 P1 121.8(7) . . ? C16 C11 P1 117.8(7) . . ? C11 C12 C13 119.2(9) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C14 C13 C12 121.2(9) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 119.4(9) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 120.4(10) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.8 . . ? C15 C16 C11 119.2(9) . . ? C15 C16 H16 120.4 . . ? C11 C16 H16 120.4 . . ? C18 C17 P1 113.9(6) . . ? C18 C17 H17A 108.8 . . ? P1 C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? P1 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? N1 C18 O5 116.2(8) . . ? N1 C18 C17 128.0(8) . . ? O5 C18 C17 115.8(8) . . ? O5 C19 C20 105.5(8) . . ? O5 C19 H19A 110.6 . . ? C20 C19 H19A 110.7 . . ? O5 C19 H19B 110.7 . . ? C20 C19 H19B 110.7 . . ? H19A C19 H19B 108.7 . . ? C19 C20 N1 103.9(8) . . ? C19 C20 H20A 111.0 . . ? N1 C20 H20A 111.0 . . ? C19 C20 H20B 111.0 . . ? N1 C20 H20B 111.1 . . ? H20A C20 H20B 108.9 . . ? O6 C21 Fe2 176.5(9) . . ? O7 C22 Fe2 179.3(10) . . ? O8 C23 Fe2 177.8(8) . . ? O9 C24 Fe2 176.4(9) . . ? N2 C25 C26 103.9(7) . . ? N2 C25 H25A 110.9 . . ? C26 C25 H25A 110.9 . . ? N2 C25 H25B 111.0 . . ? C26 C25 H25B 111.0 . . ? H25A C25 H25B 109.0 . . ? O10 C26 C25 101.4(7) . . ? O10 C26 H26A 111.5 . . ? C25 C26 H26A 111.5 . . ? O10 C26 H26B 111.5 . . ? C25 C26 H26B 111.5 . . ? H26A C26 H26B 109.3 . . ? N2 C27 O10 116.4(8) . . ? N2 C27 C28 127.4(8) . . ? O10 C27 C28 116.2(7) . . ? C27 C28 P2 111.9(6) . . ? C27 C28 H28A 109.2 . . ? P2 C28 H28A 109.2 . . ? C27 C28 H28B 109.2 . . ? P2 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C30 C29 C34 119.5(8) . . ? C30 C29 P2 117.4(6) . . ? C34 C29 P2 123.0(7) . . ? C29 C30 C31 119.8(9) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C32 C31 C30 120.7(9) . . ? C32 C31 H31 119.6 . . ? C30 C31 H31 119.7 . . ? C33 C32 C31 119.0(9) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C32 C33 C34 120.7(9) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.6 . . ? C29 C34 C33 120.3(8) . . ? C29 C34 H34 119.9 . . ? C33 C34 H34 119.8 . . ? C36 C35 C40 120.6(8) . . ? C36 C35 P2 119.7(7) . . ? C40 C35 P2 119.7(7) . . ? C35 C36 C37 119.6(9) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? C38 C37 C36 120.1(9) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 120.5(8) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.7 . . ? C38 C39 C40 120.5(9) . . ? C38 C39 H39 119.7 . . ? C40 C39 H39 119.8 . . ? C39 C40 C35 118.7(9) . . ? C39 C40 H40 120.7 . . ? C35 C40 H40 120.6 . . ? C18 O5 C19 107.2(7) . . ? C27 O10 C26 108.6(6) . . ? 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 C4 Fe1 P1 C5 40(5) . . . . ? C2 Fe1 P1 C5 176.0(4) . . . . ? C1 Fe1 P1 C5 -69.3(5) . . . . ? C3 Fe1 P1 C5 51.8(5) . . . . ? C4 Fe1 P1 C11 160(5) . . . . ? C2 Fe1 P1 C11 -64.1(5) . . . . ? C1 Fe1 P1 C11 50.6(5) . . . . ? C3 Fe1 P1 C11 171.7(5) . . . . ? C4 Fe1 P1 C17 -76(5) . . . . ? C2 Fe1 P1 C17 59.4(4) . . . . ? C1 Fe1 P1 C17 174.2(5) . . . . ? C3 Fe1 P1 C17 -64.8(5) . . . . ? C23 Fe2 P2 C35 172.0(4) . . . . ? C22 Fe2 P2 C35 -153(5) . . . . ? C21 Fe2 P2 C35 -61.0(4) . . . . ? C24 Fe2 P2 C35 56.8(4) . . . . ? C23 Fe2 P2 C29 53.8(4) . . . . ? C22 Fe2 P2 C29 89(5) . . . . ? C21 Fe2 P2 C29 -179.2(4) . . . . ? C24 Fe2 P2 C29 -61.4(4) . . . . ? C23 Fe2 P2 C28 -64.1(4) . . . . ? C22 Fe2 P2 C28 -29(5) . . . . ? C21 Fe2 P2 C28 62.9(4) . . . . ? C24 Fe2 P2 C28 -179.3(4) . . . . ? N2 Co N1 C18 -105.5(9) . . . . ? Cl1 Co N1 C18 134.8(9) . . . . ? Cl2 Co N1 C18 10.8(10) . . . . ? N2 Co N1 C20 79.2(8) . . . . ? Cl1 Co N1 C20 -40.4(7) . . . . ? Cl2 Co N1 C20 -164.4(7) . . . . ? N1 Co N2 C27 -105.9(8) . . . . ? Cl1 Co N2 C27 9.7(9) . . . . ? Cl2 Co N2 C27 136.9(8) . . . . ? N1 Co N2 C25 86.6(7) . . . . ? Cl1 Co N2 C25 -157.8(6) . . . . ? Cl2 Co N2 C25 -30.6(7) . . . . ? C4 Fe1 C1 O1 45(32) . . . . ? C2 Fe1 C1 O1 -48(32) . . . . ? C3 Fe1 C1 O1 136(32) . . . . ? P1 Fe1 C1 O1 -140(32) . . . . ? C4 Fe1 C2 O2 -31(59) . . . . ? C1 Fe1 C2 O2 61(59) . . . . ? C3 Fe1 C2 O2 -123(58) . . . . ? P1 Fe1 C2 O2 152(59) . . . . ? C4 Fe1 C3 O3 16(39) . . . . ? C2 Fe1 C3 O3 108(39) . . . . ? C1 Fe1 C3 O3 -76(39) . . . . ? P1 Fe1 C3 O3 -164(100) . . . . ? C2 Fe1 C4 O4 -173(20) . . . . ? C1 Fe1 C4 O4 72(20) . . . . ? C3 Fe1 C4 O4 -49(20) . . . . ? P1 Fe1 C4 O4 -38(24) . . . . ? C11 P1 C5 C10 133.2(8) . . . . ? C17 P1 C5 C10 26.4(9) . . . . ? Fe1 P1 C5 C10 -97.6(8) . . . . ? C11 P1 C5 C6 -53.4(8) . . . . ? C17 P1 C5 C6 -160.2(7) . . . . ? Fe1 P1 C5 C6 75.9(7) . . . . ? C10 C5 C6 C7 -1.9(14) . . . . ? P1 C5 C6 C7 -175.8(8) . . . . ? C5 C6 C7 C8 0.0(16) . . . . ? C6 C7 C8 C9 0.0(16) . . . . ? C7 C8 C9 C10 2.0(15) . . . . ? C8 C9 C10 C5 -4.0(15) . . . . ? C6 C5 C10 C9 3.9(14) . . . . ? P1 C5 C10 C9 177.4(7) . . . . ? C5 P1 C11 C12 136.1(8) . . . . ? C17 P1 C11 C12 -118.1(8) . . . . ? Fe1 P1 C11 C12 11.0(9) . . . . ? C5 P1 C11 C16 -45.2(8) . . . . ? C17 P1 C11 C16 60.6(8) . . . . ? Fe1 P1 C11 C16 -170.3(6) . . . . ? C16 C11 C12 C13 2.6(14) . . . . ? P1 C11 C12 C13 -178.7(7) . . . . ? C11 C12 C13 C14 -1.2(15) . . . . ? C12 C13 C14 C15 -2.3(16) . . . . ? C13 C14 C15 C16 4.4(17) . . . . ? C14 C15 C16 C11 -2.9(16) . . . . ? C12 C11 C16 C15 -0.6(15) . . . . ? P1 C11 C16 C15 -179.3(8) . . . . ? C5 P1 C17 C18 175.5(6) . . . . ? C11 P1 C17 C18 69.5(7) . . . . ? Fe1 P1 C17 C18 -62.0(7) . . . . ? C20 N1 C18 O5 1.8(11) . . . . ? Co N1 C18 O5 -173.8(7) . . . . ? C20 N1 C18 C17 179.6(9) . . . . ? Co N1 C18 C17 4.0(15) . . . . ? P1 C17 C18 N1 118.6(9) . . . . ? P1 C17 C18 O5 -63.6(9) . . . . ? O5 C19 C20 N1 4.9(13) . . . . ? C18 N1 C20 C19 -4.1(12) . . . . ? Co N1 C20 C19 172.4(8) . . . . ? C23 Fe2 C21 O6 -111(15) . . . . ? C22 Fe2 C21 O6 -21(15) . . . . ? C24 Fe2 C21 O6 70(15) . . . . ? P2 Fe2 C21 O6 163(15) . . . . ? C23 Fe2 C22 O7 107(97) . . . . ? C21 Fe2 C22 O7 -20(97) . . . . ? C24 Fe2 C22 O7 -137(97) . . . . ? P2 Fe2 C22 O7 72(97) . . . . ? C22 Fe2 C23 O8 -179(100) . . . . ? C21 Fe2 C23 O8 -91(23) . . . . ? C24 Fe2 C23 O8 89(23) . . . . ? P2 Fe2 C23 O8 -1(23) . . . . ? C23 Fe2 C24 O9 70(15) . . . . ? C22 Fe2 C24 O9 -22(15) . . . . ? C21 Fe2 C24 O9 -110(15) . . . . ? P2 Fe2 C24 O9 156(15) . . . . ? C27 N2 C25 C26 -10.4(10) . . . . ? Co N2 C25 C26 160.3(6) . . . . ? N2 C25 C26 O10 13.0(9) . . . . ? C25 N2 C27 O10 3.4(10) . . . . ? Co N2 C27 O10 -164.9(6) . . . . ? C25 N2 C27 C28 -176.2(8) . . . . ? Co N2 C27 C28 15.5(13) . . . . ? N2 C27 C28 P2 121.6(8) . . . . ? O10 C27 C28 P2 -58.0(8) . . . . ? C35 P2 C28 C27 69.2(6) . . . . ? C29 P2 C28 C27 175.4(6) . . . . ? Fe2 P2 C28 C27 -61.7(6) . . . . ? C35 P2 C29 C30 -51.6(8) . . . . ? C28 P2 C29 C30 -160.3(7) . . . . ? Fe2 P2 C29 C30 75.9(7) . . . . ? C35 P2 C29 C34 132.3(8) . . . . ? C28 P2 C29 C34 23.6(9) . . . . ? Fe2 P2 C29 C34 -100.1(8) . . . . ? C34 C29 C30 C31 2.1(14) . . . . ? P2 C29 C30 C31 -174.1(7) . . . . ? C29 C30 C31 C32 -0.8(15) . . . . ? C30 C31 C32 C33 -0.7(16) . . . . ? C31 C32 C33 C34 0.9(17) . . . . ? C30 C29 C34 C33 -2.0(15) . . . . ? P2 C29 C34 C33 174.0(8) . . . . ? C32 C33 C34 C29 0.5(17) . . . . ? C29 P2 C35 C36 -49.7(8) . . . . ? C28 P2 C35 C36 58.1(8) . . . . ? Fe2 P2 C35 C36 -173.6(6) . . . . ? C29 P2 C35 C40 131.3(7) . . . . ? C28 P2 C35 C40 -120.9(7) . . . . ? Fe2 P2 C35 C40 7.4(8) . . . . ? C40 C35 C36 C37 -2.2(13) . . . . ? P2 C35 C36 C37 178.8(7) . . . . ? C35 C36 C37 C38 2.2(14) . . . . ? C36 C37 C38 C39 -1.4(15) . . . . ? C37 C38 C39 C40 0.7(14) . . . . ? C38 C39 C40 C35 -0.7(14) . . . . ? C36 C35 C40 C39 1.5(13) . . . . ? P2 C35 C40 C39 -179.5(7) . . . . ? N1 C18 O5 C19 1.5(12) . . . . ? C17 C18 O5 C19 -176.6(9) . . . . ? C20 C19 O5 C18 -4.1(12) . . . . ? N2 C27 O10 C26 6.0(10) . . . . ? C28 C27 O10 C26 -174.4(7) . . . . ? C25 C26 O10 C27 -11.5(9) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.395 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.171