# Electronic Supplementary Material (ESI) for Metallomics # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Metallomics _journal_coden_cambridge 1400 _journal_year 2012 _journal_volume 4 _journal_page_first 498 _publ_contact_author_email dharmaraj@buc.edu.in _publ_contact_author_name 'Dharmaraj Nallasamy' loop_ _publ_author_name P.Sathyadevi P.Krishnamoorthy R.R.Butorac A.H.Cowley ; N.Dharmaraj ; # Attachment '- Ligand 2.cif.cif' data_shelxl2 _database_code_depnum_ccdc_archive 'CCDC 829464' #TrackingRef '- Ligand 2.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H14 Fe N2 O S, C H Cl3' _chemical_formula_sum 'C17 H15 Cl3 Fe N2 O S' _chemical_formula_weight 457.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 12.9853(6) _cell_length_b 14.4886(6) _cell_length_c 20.9329(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.2480(10) _cell_angle_gamma 90.00 _cell_volume 3799.6(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 12438 _cell_measurement_theta_min 1.6249 _cell_measurement_theta_max 27.4778 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1856 _exptl_absorpt_coefficient_mu 1.333 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6750 _exptl_absorpt_correction_T_max 0.6984 _exptl_absorpt_process_details ; Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-12 with Saturn 724+ CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63669 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8677 _reflns_number_gt 7959 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System of Windows Programs for the Solution, Refinement and Analysis of Single Crystal X-ray Diffraction Data. Sheldrick, G. M. (2008). SHELXL-97. Acat Cryst., A64, 112-122. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _publ_section_acknowledgements ; The data were collected using instrumentation purchased with funds provided by the National Science Foundation Grant No. 0741973. ; _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. A chloroform solvent molecule was disordered by rotation about the C34-Cl5 bond. This disorder was modeled using constrained bond lengths and angles. The site occupancy factor for Cl4 and Cl6 was set to the variable x. The site occupancy factor for the laternative conformation involving atoms Cl4A and Cl6A was set to 1-x. While refining the site occupancy factor, these groups were restrained to a reasonable geometry. In this way, the site occupancy factor for the major component consisting of Cl4 and Cl6 refined to 53(2)%. ; _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^)+(0.0390P)^2^+3.8504P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8677 _refine_ls_number_parameters 473 _refine_ls_number_restraints 37 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_ref 0.0748 _refine_ls_wR_factor_gt 0.0729 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.991 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.472909(17) 0.559970(16) 0.658343(11) 0.01542(6) Uani 1 1 d . . . Cl1 Cl 1.10241(4) 0.25523(3) 1.06135(2) 0.02955(10) Uani 1 1 d . . . S1 S 1.14442(4) 0.70629(3) 0.78801(2) 0.02559(10) Uani 1 1 d . . . O1 O 0.91632(10) 0.76027(8) 0.73880(6) 0.0240(3) Uani 1 1 d . . . N1 N 0.84669(11) 0.63804(9) 0.78183(7) 0.0157(3) Uani 1 1 d . . . H1N H 0.8591 0.5873 0.8057 0.022(5) Uiso 1 1 calc R . . C1 C 1.22984(14) 0.62595(13) 0.83254(9) 0.0247(4) Uani 1 1 d . . . H1 H 1.3051 0.6279 0.8392 0.030 Uiso 1 1 calc R . . Fe2 Fe 0.993973(18) 0.415026(17) 0.619437(12) 0.01766(6) Uani 1 1 d . . . Cl2 Cl 1.28659(4) 0.36685(4) 1.05849(3) 0.03817(12) Uani 1 1 d . . . S2 S 0.83614(4) 0.37902(3) 0.98770(2) 0.02019(9) Uani 1 1 d . . . O2 O 0.85493(9) 0.48203(8) 0.87069(6) 0.0180(2) Uani 1 1 d . . . N2 N 0.74283(11) 0.66763(9) 0.75433(7) 0.0156(3) Uani 1 1 d . . . C2 C 1.17826(14) 0.55883(13) 0.85743(9) 0.0222(3) Uani 1 1 d . . . H2 H 1.2137 0.5090 0.8838 0.027 Uiso 1 1 calc R . . Cl3 Cl 1.10517(4) 0.35891(4) 0.94376(2) 0.03678(12) Uani 1 1 d . . . N3 N 0.80030(11) 0.36845(9) 0.79403(6) 0.0151(3) Uani 1 1 d . . . H3N H 0.7705 0.3139 0.7844 0.022(5) Uiso 1 1 calc R . . C3 C 1.06563(13) 0.57114(12) 0.83979(8) 0.0189(3) Uani 1 1 d . . . H3 H 1.0172 0.5307 0.8527 0.023 Uiso 1 1 calc R . . N4 N 0.82626(11) 0.42224(9) 0.74581(7) 0.0156(3) Uani 1 1 d . . . C4 C 1.03543(13) 0.64919(11) 0.80161(8) 0.0174(3) Uani 1 1 d . . . Cl5 Cl 0.15086(4) 0.88438(4) 0.67159(3) 0.04125(13) Uani 1 1 d D B . C5 C 0.92856(13) 0.68828(11) 0.77146(8) 0.0168(3) Uani 1 1 d . . . C6 C 0.67112(13) 0.61342(11) 0.76538(8) 0.0173(3) Uani 1 1 d . . . H6 H 0.6931 0.5601 0.7919 0.021 Uiso 1 1 calc R . . C7 C 0.55785(13) 0.63052(11) 0.73889(8) 0.0182(3) Uani 1 1 d . . . C8 C 0.50496(13) 0.69318(11) 0.68755(9) 0.0200(3) Uani 1 1 d . . . H8 H 0.5385 0.7378 0.6665 0.024 Uiso 1 1 calc R . . C9 C 0.39276(14) 0.67629(13) 0.67390(9) 0.0245(4) Uani 1 1 d . . . H9 H 0.3384 0.7080 0.6422 0.029 Uiso 1 1 calc R . . C10 C 0.37667(14) 0.60362(14) 0.71600(10) 0.0274(4) Uani 1 1 d . . . H10 H 0.3096 0.5785 0.7171 0.033 Uiso 1 1 calc R . . C11 C 0.47731(15) 0.57504(13) 0.75592(9) 0.0245(4) Uani 1 1 d . . . H11 H 0.4895 0.5275 0.7883 0.029 Uiso 1 1 calc R . . C12 C 0.57924(14) 0.50257(13) 0.61298(9) 0.0237(4) Uani 1 1 d . . . H12 H 0.6533 0.5159 0.6223 0.028 Uiso 1 1 calc R . . C13 C 0.49729(16) 0.54889(14) 0.56592(9) 0.0287(4) Uani 1 1 d . . . H13 H 0.5064 0.5988 0.5385 0.034 Uiso 1 1 calc R . . C14 C 0.39838(15) 0.50699(16) 0.56723(10) 0.0341(5) Uani 1 1 d . . . H14 H 0.3299 0.5239 0.5405 0.041 Uiso 1 1 calc R . . C15 C 0.42021(16) 0.43562(14) 0.61537(11) 0.0325(4) Uani 1 1 d . . . H15 H 0.3689 0.3965 0.6266 0.039 Uiso 1 1 calc R . . C16 C 0.53246(15) 0.43290(12) 0.64390(10) 0.0265(4) Uani 1 1 d . . . H16 H 0.5694 0.3919 0.6776 0.032 Uiso 1 1 calc R . . C17 C 0.81064(14) 0.27366(12) 1.01692(8) 0.0220(3) Uani 1 1 d . . . H17 H 0.8161 0.2611 1.0622 0.026 Uiso 1 1 calc R . . C18 C 0.78160(14) 0.20975(12) 0.96765(9) 0.0223(3) Uani 1 1 d . . . H18 H 0.7647 0.1475 0.9749 0.027 Uiso 1 1 calc R . . C19 C 0.77938(14) 0.24623(12) 0.90448(8) 0.0193(3) Uani 1 1 d . . . H19 H 0.7605 0.2115 0.8646 0.023 Uiso 1 1 calc R . . C20 C 0.80782(12) 0.33784(11) 0.90774(8) 0.0156(3) Uani 1 1 d . . . C21 C 0.82201(12) 0.40220(11) 0.85630(8) 0.0141(3) Uani 1 1 d . . . C22 C 0.81730(12) 0.38164(11) 0.69009(8) 0.0152(3) Uani 1 1 d . . . H22 H 0.7910 0.3202 0.6837 0.018 Uiso 1 1 calc R . . C23 C 0.84749(12) 0.42968(11) 0.63655(8) 0.0160(3) Uani 1 1 d . . . C24 C 0.90012(16) 0.51707(12) 0.64064(9) 0.0259(4) Uani 1 1 d . . . H24 H 0.9175 0.5566 0.6782 0.031 Uiso 1 1 calc R . . C25 C 0.92186(16) 0.53426(13) 0.57833(10) 0.0273(4) Uani 1 1 d . . . H25 H 0.9558 0.5876 0.5671 0.033 Uiso 1 1 calc R . . C26 C 0.88415(13) 0.45815(14) 0.53611(8) 0.0230(4) Uani 1 1 d . . . H26 H 0.8889 0.4515 0.4918 0.028 Uiso 1 1 calc R . . C27 C 0.83805(13) 0.39343(13) 0.57158(8) 0.0209(3) Uani 1 1 d . . . H27 H 0.8065 0.3361 0.5551 0.025 Uiso 1 1 calc R . . C28 C 1.0794(2) 0.3279(3) 0.68902(17) 0.0765(13) Uani 1 1 d . . . H28 H 1.0553 0.2988 0.7231 0.092 Uiso 1 1 calc R . . C29 C 1.13057(19) 0.4148(3) 0.69402(12) 0.0634(9) Uani 1 1 d . . . H29 H 1.1457 0.4548 0.7313 0.076 Uiso 1 1 calc R . . C30 C 1.15475(16) 0.43076(19) 0.63342(11) 0.0410(5) Uani 1 1 d . . . H30 H 1.1897 0.4838 0.6225 0.049 Uiso 1 1 calc R . . C31 C 1.11868(17) 0.35541(18) 0.59199(12) 0.0413(5) Uani 1 1 d . . . H31 H 1.1261 0.3487 0.5483 0.050 Uiso 1 1 calc R . . C32 C 1.0698(2) 0.2912(2) 0.62480(19) 0.0639(9) Uani 1 1 d . . . H32 H 1.0371 0.2346 0.6076 0.077 Uiso 1 1 calc R . . C33 C 1.14643(15) 0.35715(13) 1.03097(9) 0.0250(4) Uani 1 1 d . . . H33 H 1.1138 0.4112 1.0481 0.030 Uiso 1 1 calc R . . C34 C 0.03542(17) 0.83158(15) 0.62319(11) 0.0394(5) Uani 1 1 d D . . H34 H 0.0015 0.7951 0.6528 0.047 Uiso 1 1 calc R A 1 Cl4 Cl 0.0625(3) 0.7577(2) 0.56358(18) 0.0850(13) Uani 0.53 1 d PDU B 1 Cl6 Cl -0.05520(19) 0.91838(17) 0.58293(16) 0.0495(5) Uani 0.53 1 d PDU B 1 Cl4A Cl 0.0790(4) 0.7437(3) 0.5766(3) 0.0963(16) Uani 0.47 1 d PDU B 2 Cl6A Cl -0.0449(3) 0.9099(4) 0.5707(2) 0.107(2) Uani 0.47 1 d PDU B 2 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 0.01325(11) 0.01569(11) 0.01746(12) -0.00230(8) 0.00428(8) 0.00050(8) Cl1 0.0304(2) 0.0272(2) 0.0312(2) 0.00298(18) 0.00855(18) 0.00298(17) S1 0.0224(2) 0.0285(2) 0.0262(2) 0.00353(18) 0.00692(17) -0.00724(17) O1 0.0250(6) 0.0175(6) 0.0275(7) 0.0068(5) 0.0035(5) -0.0022(5) N1 0.0161(6) 0.0125(6) 0.0169(6) 0.0027(5) 0.0014(5) 0.0013(5) C1 0.0176(8) 0.0343(10) 0.0225(8) -0.0049(7) 0.0057(7) -0.0031(7) Fe2 0.01278(11) 0.02434(13) 0.01649(12) 0.00574(9) 0.00496(9) 0.00157(9) Cl2 0.0263(2) 0.0369(3) 0.0474(3) -0.0080(2) 0.0027(2) -0.00291(19) S2 0.0300(2) 0.01695(19) 0.01380(18) -0.00046(14) 0.00603(16) -0.00197(16) O2 0.0240(6) 0.0131(5) 0.0175(5) -0.0007(4) 0.0062(5) -0.0023(4) N2 0.0162(6) 0.0149(6) 0.0145(6) -0.0006(5) 0.0020(5) 0.0023(5) C2 0.0187(8) 0.0247(9) 0.0226(8) -0.0023(7) 0.0042(6) 0.0024(6) Cl3 0.0440(3) 0.0397(3) 0.0240(2) 0.0011(2) 0.0043(2) -0.0060(2) N3 0.0210(6) 0.0119(6) 0.0139(6) 0.0012(5) 0.0072(5) -0.0028(5) C3 0.0157(7) 0.0205(8) 0.0203(8) -0.0007(6) 0.0046(6) 0.0008(6) N4 0.0180(6) 0.0145(6) 0.0163(6) 0.0035(5) 0.0078(5) -0.0001(5) C4 0.0179(7) 0.0181(7) 0.0163(7) -0.0028(6) 0.0048(6) -0.0035(6) Cl5 0.0314(3) 0.0384(3) 0.0520(3) 0.0033(2) 0.0074(2) -0.0068(2) C5 0.0206(8) 0.0151(7) 0.0141(7) -0.0027(6) 0.0034(6) -0.0024(6) C6 0.0209(8) 0.0161(7) 0.0139(7) -0.0007(6) 0.0027(6) 0.0001(6) C7 0.0192(8) 0.0194(8) 0.0167(7) -0.0035(6) 0.0059(6) -0.0013(6) C8 0.0178(8) 0.0158(7) 0.0257(8) -0.0026(6) 0.0048(6) 0.0016(6) C9 0.0165(8) 0.0240(9) 0.0322(9) -0.0094(7) 0.0048(7) 0.0043(6) C10 0.0201(8) 0.0360(10) 0.0304(10) -0.0118(8) 0.0146(7) -0.0060(7) C11 0.0268(9) 0.0303(9) 0.0194(8) -0.0027(7) 0.0114(7) -0.0069(7) C12 0.0191(8) 0.0271(9) 0.0261(9) -0.0085(7) 0.0081(7) 0.0043(7) C13 0.0349(10) 0.0346(10) 0.0181(8) -0.0034(7) 0.0095(7) 0.0088(8) C14 0.0222(9) 0.0461(12) 0.0286(10) -0.0206(9) -0.0028(7) 0.0073(8) C15 0.0234(9) 0.0258(9) 0.0487(12) -0.0190(9) 0.0104(8) -0.0069(7) C16 0.0263(9) 0.0182(8) 0.0350(10) -0.0057(7) 0.0083(8) 0.0050(7) C17 0.0290(9) 0.0221(8) 0.0160(8) 0.0045(6) 0.0080(7) -0.0008(7) C18 0.0297(9) 0.0178(8) 0.0213(8) 0.0034(6) 0.0103(7) -0.0028(7) C19 0.0250(8) 0.0180(8) 0.0164(8) 0.0001(6) 0.0080(6) -0.0018(6) C20 0.0172(7) 0.0167(7) 0.0136(7) 0.0002(6) 0.0053(6) 0.0000(6) C21 0.0133(7) 0.0141(7) 0.0157(7) 0.0010(6) 0.0050(6) 0.0012(5) C22 0.0137(7) 0.0155(7) 0.0167(7) 0.0021(6) 0.0046(6) 0.0000(5) C23 0.0150(7) 0.0180(8) 0.0167(7) 0.0031(6) 0.0070(6) 0.0039(6) C24 0.0396(10) 0.0167(8) 0.0285(9) 0.0002(7) 0.0215(8) -0.0005(7) C25 0.0355(10) 0.0200(8) 0.0332(10) 0.0105(7) 0.0212(8) 0.0066(7) C26 0.0181(8) 0.0363(10) 0.0154(8) 0.0090(7) 0.0059(6) 0.0064(7) C27 0.0171(7) 0.0302(9) 0.0150(8) -0.0004(7) 0.0033(6) -0.0028(7) C28 0.0286(12) 0.129(3) 0.081(2) 0.088(2) 0.0286(13) 0.0418(16) C29 0.0232(11) 0.137(3) 0.0250(11) 0.0086(15) -0.0024(9) 0.0101(14) C30 0.0149(8) 0.0719(17) 0.0348(11) 0.0098(11) 0.0039(8) -0.0018(9) C31 0.0239(10) 0.0565(14) 0.0472(13) 0.0084(11) 0.0158(9) 0.0203(10) C32 0.0352(13) 0.0419(14) 0.116(3) 0.0299(16) 0.0222(15) 0.0241(11) C33 0.0270(9) 0.0216(8) 0.0251(9) -0.0048(7) 0.0042(7) 0.0018(7) C34 0.0359(11) 0.0398(12) 0.0449(12) -0.0043(10) 0.0151(10) -0.0159(9) Cl4 0.146(3) 0.0475(10) 0.0963(17) -0.0358(11) 0.093(2) -0.0507(14) Cl6 0.0277(7) 0.0736(11) 0.0420(9) 0.0145(7) 0.0001(7) -0.0068(7) Cl4A 0.0679(14) 0.091(3) 0.139(3) -0.075(2) 0.0423(17) -0.0397(16) Cl6A 0.0527(16) 0.190(4) 0.072(2) 0.052(2) 0.0075(14) 0.0254(18) _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 C7 2.0312(16) . ? Fe1 C8 2.0342(17) . ? Fe1 C11 2.0400(18) . ? Fe1 C12 2.0468(17) . ? Fe1 C13 2.0473(18) . ? Fe1 C14 2.0476(19) . ? Fe1 C15 2.0494(19) . ? Fe1 C16 2.0499(17) . ? Fe1 C9 2.0513(17) . ? Fe1 C10 2.0523(17) . ? Cl1 C33 1.762(2) . ? S1 C1 1.706(2) . ? S1 C4 1.7265(16) . ? O1 C5 1.234(2) . ? N1 C5 1.352(2) . ? N1 N2 1.3876(18) . ? N1 H1N 0.8800 . ? C1 C2 1.360(3) . ? C1 H1 0.9500 . ? Fe2 C28 2.024(2) . ? Fe2 C29 2.031(2) . ? Fe2 C27 2.0332(17) . ? Fe2 C32 2.036(2) . ? Fe2 C23 2.0372(15) . ? Fe2 C24 2.0378(18) . ? Fe2 C26 2.0391(17) . ? Fe2 C30 2.043(2) . ? Fe2 C25 2.0440(18) . ? Fe2 C31 2.046(2) . ? Cl2 C33 1.7642(19) . ? S2 C17 1.7089(18) . ? S2 C20 1.7231(16) . ? O2 C21 1.2423(19) . ? N2 C6 1.285(2) . ? C2 C3 1.422(2) . ? C2 H2 0.9500 . ? Cl3 C33 1.7624(19) . ? N3 C21 1.351(2) . ? N3 N4 1.3852(18) . ? N3 H3N 0.8800 . ? C3 C4 1.381(2) . ? C3 H3 0.9500 . ? N4 C22 1.284(2) . ? C4 C5 1.478(2) . ? Cl5 C34 1.749(2) . ? C6 C7 1.450(2) . ? C6 H6 0.9500 . ? C7 C8 1.436(2) . ? C7 C11 1.436(2) . ? C8 C9 1.430(2) . ? C8 H8 0.9500 . ? C9 C10 1.423(3) . ? C9 H9 0.9500 . ? C10 C11 1.415(3) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.415(3) . ? C12 C16 1.419(3) . ? C12 H12 0.9500 . ? C13 C14 1.427(3) . ? C13 H13 0.9500 . ? C14 C15 1.419(3) . ? C14 H14 0.9500 . ? C15 C16 1.423(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.363(3) . ? C17 H17 0.9500 . ? C18 C19 1.417(2) . ? C18 H18 0.9500 . ? C19 C20 1.375(2) . ? C19 H19 0.9500 . ? C20 C21 1.472(2) . ? C22 C23 1.458(2) . ? C22 H22 0.9500 . ? C23 C24 1.431(2) . ? C23 C27 1.433(2) . ? C24 C25 1.427(2) . ? C24 H24 0.9500 . ? C25 C26 1.417(3) . ? C25 H25 0.9500 . ? C26 C27 1.422(2) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.415(5) . ? C28 C32 1.420(5) . ? C28 H28 0.9500 . ? C29 C30 1.404(3) . ? C29 H29 0.9500 . ? C30 C31 1.396(4) . ? C30 H30 0.9500 . ? C31 C32 1.403(4) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 H33 1.0000 . ? C34 Cl6A 1.727(4) . ? C34 Cl4 1.749(3) . ? C34 Cl6 1.776(3) . ? C34 Cl4A 1.784(4) . ? C34 H34 1.0000 . ? 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 C7 Fe1 C8 41.37(7) . . ? C7 Fe1 C11 41.32(7) . . ? C8 Fe1 C11 69.39(7) . . ? C7 Fe1 C12 107.71(7) . . ? C8 Fe1 C12 114.54(7) . . ? C11 Fe1 C12 131.55(8) . . ? C7 Fe1 C13 129.69(8) . . ? C8 Fe1 C13 106.75(8) . . ? C11 Fe1 C13 169.75(8) . . ? C12 Fe1 C13 40.44(7) . . ? C7 Fe1 C14 169.19(9) . . ? C8 Fe1 C14 130.15(8) . . ? C11 Fe1 C14 148.73(8) . . ? C12 Fe1 C14 68.08(7) . . ? C13 Fe1 C14 40.80(8) . . ? C7 Fe1 C15 148.49(8) . . ? C8 Fe1 C15 169.85(8) . . ? C11 Fe1 C15 116.86(9) . . ? C12 Fe1 C15 68.11(8) . . ? C13 Fe1 C15 68.47(9) . . ? C14 Fe1 C15 40.54(9) . . ? C7 Fe1 C16 115.52(7) . . ? C8 Fe1 C16 147.26(7) . . ? C11 Fe1 C16 109.36(8) . . ? C12 Fe1 C16 40.53(8) . . ? C13 Fe1 C16 68.42(8) . . ? C14 Fe1 C16 68.29(8) . . ? C15 Fe1 C16 40.62(8) . . ? C7 Fe1 C9 69.04(7) . . ? C8 Fe1 C9 40.98(7) . . ? C11 Fe1 C9 68.59(8) . . ? C12 Fe1 C9 147.12(8) . . ? C13 Fe1 C9 115.18(8) . . ? C14 Fe1 C9 108.70(8) . . ? C15 Fe1 C9 131.85(8) . . ? C16 Fe1 C9 171.17(8) . . ? C7 Fe1 C10 68.81(7) . . ? C8 Fe1 C10 68.84(7) . . ? C11 Fe1 C10 40.47(8) . . ? C12 Fe1 C10 170.92(8) . . ? C13 Fe1 C10 148.14(8) . . ? C14 Fe1 C10 116.85(8) . . ? C15 Fe1 C10 110.15(8) . . ? C16 Fe1 C10 132.47(8) . . ? C9 Fe1 C10 40.59(8) . . ? C1 S1 C4 91.51(9) . . ? C5 N1 N2 119.11(13) . . ? C5 N1 H1N 120.4 . . ? N2 N1 H1N 120.4 . . ? C2 C1 S1 112.48(13) . . ? C2 C1 H1 123.8 . . ? S1 C1 H1 123.8 . . ? C28 Fe2 C29 40.83(15) . . ? C28 Fe2 C27 123.02(11) . . ? C29 Fe2 C27 158.98(10) . . ? C28 Fe2 C32 40.96(15) . . ? C29 Fe2 C32 69.15(15) . . ? C27 Fe2 C32 107.24(11) . . ? C28 Fe2 C23 107.39(8) . . ? C29 Fe2 C23 122.14(9) . . ? C27 Fe2 C23 41.22(7) . . ? C32 Fe2 C23 122.88(9) . . ? C28 Fe2 C24 122.80(12) . . ? C29 Fe2 C24 106.56(12) . . ? C27 Fe2 C24 69.14(8) . . ? C32 Fe2 C24 159.38(11) . . ? C23 Fe2 C24 41.11(7) . . ? C28 Fe2 C26 159.13(14) . . ? C29 Fe2 C26 158.54(12) . . ? C27 Fe2 C26 40.88(7) . . ? C32 Fe2 C26 122.46(12) . . ? C23 Fe2 C26 69.10(6) . . ? C24 Fe2 C26 68.91(8) . . ? C28 Fe2 C30 67.70(10) . . ? C29 Fe2 C30 40.30(10) . . ? C27 Fe2 C30 159.28(8) . . ? C32 Fe2 C30 68.22(12) . . ? C23 Fe2 C30 158.32(9) . . ? C24 Fe2 C30 122.34(10) . . ? C26 Fe2 C30 123.14(8) . . ? C28 Fe2 C25 159.05(15) . . ? C29 Fe2 C25 122.38(13) . . ? C27 Fe2 C25 68.66(8) . . ? C32 Fe2 C25 158.37(12) . . ? C23 Fe2 C25 68.92(7) . . ? C24 Fe2 C25 40.93(7) . . ? C26 Fe2 C25 40.62(8) . . ? C30 Fe2 C25 107.68(9) . . ? C28 Fe2 C31 67.32(11) . . ? C29 Fe2 C31 67.65(11) . . ? C27 Fe2 C31 123.76(9) . . ? C32 Fe2 C31 40.20(11) . . ? C23 Fe2 C31 159.68(9) . . ? C24 Fe2 C31 158.45(9) . . ? C26 Fe2 C31 108.43(8) . . ? C30 Fe2 C31 39.93(11) . . ? C25 Fe2 C31 123.18(9) . . ? C17 S2 C20 91.52(8) . . ? C6 N2 N1 114.06(13) . . ? C1 C2 C3 112.78(16) . . ? C1 C2 H2 123.6 . . ? C3 C2 H2 123.6 . . ? C21 N3 N4 118.06(13) . . ? C21 N3 H3N 121.0 . . ? N4 N3 H3N 121.0 . . ? C4 C3 C2 111.66(15) . . ? C4 C3 H3 124.2 . . ? C2 C3 H3 124.2 . . ? C22 N4 N3 115.01(13) . . ? C3 C4 C5 130.76(15) . . ? C3 C4 S1 111.56(12) . . ? C5 C4 S1 117.67(12) . . ? O1 C5 N1 123.48(15) . . ? O1 C5 C4 122.01(15) . . ? N1 C5 C4 114.50(14) . . ? N2 C6 C7 122.47(15) . . ? N2 C6 H6 118.8 . . ? C7 C6 H6 118.8 . . ? C8 C7 C11 107.66(15) . . ? C8 C7 C6 129.16(15) . . ? C11 C7 C6 122.74(16) . . ? C8 C7 Fe1 69.42(9) . . ? C11 C7 Fe1 69.67(10) . . ? C6 C7 Fe1 120.41(11) . . ? C9 C8 C7 107.63(15) . . ? C9 C8 Fe1 70.15(10) . . ? C7 C8 Fe1 69.20(9) . . ? C9 C8 H8 126.2 . . ? C7 C8 H8 126.2 . . ? Fe1 C8 H8 126.0 . . ? C10 C9 C8 108.09(16) . . ? C10 C9 Fe1 69.74(10) . . ? C8 C9 Fe1 68.87(9) . . ? C10 C9 H9 126.0 . . ? C8 C9 H9 126.0 . . ? Fe1 C9 H9 127.0 . . ? C11 C10 C9 108.60(15) . . ? C11 C10 Fe1 69.30(10) . . ? C9 C10 Fe1 69.67(10) . . ? C11 C10 H10 125.7 . . ? C9 C10 H10 125.7 . . ? Fe1 C10 H10 126.9 . . ? C10 C11 C7 108.01(16) . . ? C10 C11 Fe1 70.24(10) . . ? C7 C11 Fe1 69.01(9) . . ? C10 C11 H11 126.0 . . ? C7 C11 H11 126.0 . . ? Fe1 C11 H11 126.3 . . ? C13 C12 C16 108.74(17) . . ? C13 C12 Fe1 69.80(10) . . ? C16 C12 Fe1 69.85(10) . . ? C13 C12 H12 125.6 . . ? C16 C12 H12 125.6 . . ? Fe1 C12 H12 126.3 . . ? C12 C13 C14 107.49(18) . . ? C12 C13 Fe1 69.76(10) . . ? C14 C13 Fe1 69.61(11) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? Fe1 C13 H13 125.9 . . ? C15 C14 C13 108.11(17) . . ? C15 C14 Fe1 69.80(11) . . ? C13 C14 Fe1 69.59(10) . . ? C15 C14 H14 125.9 . . ? C13 C14 H14 125.9 . . ? Fe1 C14 H14 126.2 . . ? C14 C15 C16 108.03(18) . . ? C14 C15 Fe1 69.66(11) . . ? C16 C15 Fe1 69.71(10) . . ? C14 C15 H15 126.0 . . ? C16 C15 H15 126.0 . . ? Fe1 C15 H15 126.2 . . ? C12 C16 C15 107.63(18) . . ? C12 C16 Fe1 69.62(10) . . ? C15 C16 Fe1 69.67(10) . . ? C12 C16 H16 126.2 . . ? C15 C16 H16 126.2 . . ? Fe1 C16 H16 126.1 . . ? C18 C17 S2 112.16(13) . . ? C18 C17 H17 123.9 . . ? S2 C17 H17 123.9 . . ? C17 C18 C19 112.71(15) . . ? C17 C18 H18 123.6 . . ? C19 C18 H18 123.6 . . ? C20 C19 C18 111.99(15) . . ? C20 C19 H19 124.0 . . ? C18 C19 H19 124.0 . . ? C19 C20 C21 131.22(15) . . ? C19 C20 S2 111.62(12) . . ? C21 C20 S2 117.09(12) . . ? O2 C21 N3 122.84(14) . . ? O2 C21 C20 120.90(14) . . ? N3 C21 C20 116.23(14) . . ? N4 C22 C23 120.07(15) . . ? N4 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C27 107.55(14) . . ? C24 C23 C22 126.68(15) . . ? C27 C23 C22 125.56(15) . . ? C24 C23 Fe2 69.47(10) . . ? C27 C23 Fe2 69.24(9) . . ? C22 C23 Fe2 122.53(11) . . ? C25 C24 C23 107.82(16) . . ? C25 C24 Fe2 69.77(10) . . ? C23 C24 Fe2 69.42(9) . . ? C25 C24 H24 126.1 . . ? C23 C24 H24 126.1 . . ? Fe2 C24 H24 126.3 . . ? C26 C25 C24 108.36(16) . . ? C26 C25 Fe2 69.50(10) . . ? C24 C25 Fe2 69.30(10) . . ? C26 C25 H25 125.8 . . ? C24 C25 H25 125.8 . . ? Fe2 C25 H25 127.0 . . ? C25 C26 C27 108.14(15) . . ? C25 C26 Fe2 69.87(10) . . ? C27 C26 Fe2 69.34(9) . . ? C25 C26 H26 125.9 . . ? C27 C26 H26 125.9 . . ? Fe2 C26 H26 126.4 . . ? C26 C27 C23 108.13(16) . . ? C26 C27 Fe2 69.78(10) . . ? C23 C27 Fe2 69.54(9) . . ? C26 C27 H27 125.9 . . ? C23 C27 H27 125.9 . . ? Fe2 C27 H27 126.3 . . ? C29 C28 C32 109.0(2) . . ? C29 C28 Fe2 69.88(14) . . ? C32 C28 Fe2 69.97(14) . . ? C29 C28 H28 125.5 . . ? C32 C28 H28 125.5 . . ? Fe2 C28 H28 126.2 . . ? C30 C29 C28 107.0(3) . . ? C30 C29 Fe2 70.30(13) . . ? C28 C29 Fe2 69.28(14) . . ? C30 C29 H29 126.5 . . ? C28 C29 H29 126.5 . . ? Fe2 C29 H29 125.5 . . ? C31 C30 C29 108.3(3) . . ? C31 C30 Fe2 70.16(12) . . ? C29 C30 Fe2 69.40(13) . . ? C31 C30 H30 125.8 . . ? C29 C30 H30 125.8 . . ? Fe2 C30 H30 126.2 . . ? C30 C31 C32 109.6(2) . . ? C30 C31 Fe2 69.91(12) . . ? C32 C31 Fe2 69.48(13) . . ? C30 C31 H31 125.2 . . ? C32 C31 H31 125.2 . . ? Fe2 C31 H31 127.0 . . ? C31 C32 C28 106.1(3) . . ? C31 C32 Fe2 70.31(13) . . ? C28 C32 Fe2 69.06(16) . . ? C31 C32 H32 127.0 . . ? C28 C32 H32 127.0 . . ? Fe2 C32 H32 125.3 . . ? Cl1 C33 Cl3 110.30(10) . . ? Cl1 C33 Cl2 110.71(10) . . ? Cl3 C33 Cl2 110.10(10) . . ? Cl1 C33 H33 108.6 . . ? Cl3 C33 H33 108.6 . . ? Cl2 C33 H33 108.6 . . ? Cl6A C34 Cl4 98.6(3) . . ? Cl6A C34 Cl5 111.3(2) . . ? Cl4 C34 Cl5 112.25(18) . . ? Cl4 C34 Cl6 109.1(2) . . ? Cl5 C34 Cl6 108.97(14) . . ? Cl6A C34 Cl4A 110.3(3) . . ? Cl5 C34 Cl4A 106.38(18) . . ? Cl6 C34 Cl4A 120.8(3) . . ? Cl6A C34 H34 116.8 . . ? Cl4 C34 H34 108.8 . . ? Cl5 C34 H34 108.8 . . ? Cl6 C34 H34 108.8 . . ? Cl4A C34 H34 102.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _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 S1 C1 C2 -0.60(15) . . . . ? C5 N1 N2 C6 177.86(14) . . . . ? S1 C1 C2 C3 0.6(2) . . . . ? C1 C2 C3 C4 -0.3(2) . . . . ? C21 N3 N4 C22 170.92(14) . . . . ? C2 C3 C4 C5 178.97(16) . . . . ? C2 C3 C4 S1 -0.12(18) . . . . ? C1 S1 C4 C3 0.41(13) . . . . ? C1 S1 C4 C5 -178.82(13) . . . . ? N2 N1 C5 O1 0.4(2) . . . . ? N2 N1 C5 C4 -178.57(13) . . . . ? C3 C4 C5 O1 179.35(17) . . . . ? S1 C4 C5 O1 -1.6(2) . . . . ? C3 C4 C5 N1 -1.7(3) . . . . ? S1 C4 C5 N1 177.39(11) . . . . ? N1 N2 C6 C7 -177.78(14) . . . . ? N2 C6 C7 C8 14.4(3) . . . . ? N2 C6 C7 C11 -174.14(16) . . . . ? N2 C6 C7 Fe1 101.70(17) . . . . ? C11 Fe1 C7 C8 -118.99(14) . . . . ? C12 Fe1 C7 C8 107.27(10) . . . . ? C13 Fe1 C7 C8 67.92(13) . . . . ? C14 Fe1 C7 C8 41.9(4) . . . . ? C15 Fe1 C7 C8 -175.89(13) . . . . ? C16 Fe1 C7 C8 150.25(10) . . . . ? C9 Fe1 C7 C8 -37.99(10) . . . . ? C10 Fe1 C7 C8 -81.63(11) . . . . ? C8 Fe1 C7 C11 118.99(14) . . . . ? C12 Fe1 C7 C11 -133.73(11) . . . . ? C13 Fe1 C7 C11 -173.09(11) . . . . ? C14 Fe1 C7 C11 160.9(4) . . . . ? C15 Fe1 C7 C11 -56.90(18) . . . . ? C16 Fe1 C7 C11 -90.76(12) . . . . ? C9 Fe1 C7 C11 81.00(12) . . . . ? C10 Fe1 C7 C11 37.36(11) . . . . ? C8 Fe1 C7 C6 -124.18(18) . . . . ? C11 Fe1 C7 C6 116.83(18) . . . . ? C12 Fe1 C7 C6 -16.91(15) . . . . ? C13 Fe1 C7 C6 -56.26(17) . . . . ? C14 Fe1 C7 C6 -82.3(4) . . . . ? C15 Fe1 C7 C6 59.9(2) . . . . ? C16 Fe1 C7 C6 26.07(16) . . . . ? C9 Fe1 C7 C6 -162.17(16) . . . . ? C10 Fe1 C7 C6 154.19(16) . . . . ? C11 C7 C8 C9 0.48(19) . . . . ? C6 C7 C8 C9 172.93(16) . . . . ? Fe1 C7 C8 C9 59.88(12) . . . . ? C11 C7 C8 Fe1 -59.40(12) . . . . ? C6 C7 C8 Fe1 113.05(17) . . . . ? C7 Fe1 C8 C9 -118.79(15) . . . . ? C11 Fe1 C8 C9 -80.69(12) . . . . ? C12 Fe1 C8 C9 151.91(11) . . . . ? C13 Fe1 C8 C9 109.34(12) . . . . ? C14 Fe1 C8 C9 70.64(14) . . . . ? C15 Fe1 C8 C9 48.9(5) . . . . ? C16 Fe1 C8 C9 -174.69(14) . . . . ? C10 Fe1 C8 C9 -37.24(11) . . . . ? C11 Fe1 C8 C7 38.10(10) . . . . ? C12 Fe1 C8 C7 -89.30(11) . . . . ? C13 Fe1 C8 C7 -131.87(10) . . . . ? C14 Fe1 C8 C7 -170.57(10) . . . . ? C15 Fe1 C8 C7 167.7(4) . . . . ? C16 Fe1 C8 C7 -55.90(18) . . . . ? C9 Fe1 C8 C7 118.79(15) . . . . ? C10 Fe1 C8 C7 81.55(11) . . . . ? C7 C8 C9 C10 -0.40(19) . . . . ? Fe1 C8 C9 C10 58.88(12) . . . . ? C7 C8 C9 Fe1 -59.28(11) . . . . ? C7 Fe1 C9 C10 -81.50(11) . . . . ? C8 Fe1 C9 C10 -119.84(15) . . . . ? C11 Fe1 C9 C10 -37.03(11) . . . . ? C12 Fe1 C9 C10 -171.93(13) . . . . ? C13 Fe1 C9 C10 153.36(11) . . . . ? C14 Fe1 C9 C10 109.74(12) . . . . ? C15 Fe1 C9 C10 70.44(15) . . . . ? C7 Fe1 C9 C8 38.34(10) . . . . ? C11 Fe1 C9 C8 82.81(11) . . . . ? C12 Fe1 C9 C8 -52.09(18) . . . . ? C13 Fe1 C9 C8 -86.80(12) . . . . ? C14 Fe1 C9 C8 -130.42(12) . . . . ? C15 Fe1 C9 C8 -169.72(12) . . . . ? C10 Fe1 C9 C8 119.84(15) . . . . ? C8 C9 C10 C11 0.2(2) . . . . ? Fe1 C9 C10 C11 58.50(13) . . . . ? C8 C9 C10 Fe1 -58.34(12) . . . . ? C7 Fe1 C10 C11 -38.13(11) . . . . ? C8 Fe1 C10 C11 -82.65(11) . . . . ? C13 Fe1 C10 C11 -170.50(14) . . . . ? C14 Fe1 C10 C11 151.96(12) . . . . ? C15 Fe1 C10 C11 108.15(12) . . . . ? C16 Fe1 C10 C11 67.63(14) . . . . ? C9 Fe1 C10 C11 -120.24(15) . . . . ? C7 Fe1 C10 C9 82.11(11) . . . . ? C8 Fe1 C10 C9 37.59(10) . . . . ? C11 Fe1 C10 C9 120.24(15) . . . . ? C13 Fe1 C10 C9 -50.25(19) . . . . ? C14 Fe1 C10 C9 -87.79(13) . . . . ? C15 Fe1 C10 C9 -131.61(12) . . . . ? C16 Fe1 C10 C9 -172.13(11) . . . . ? C9 C10 C11 C7 0.1(2) . . . . ? Fe1 C10 C11 C7 58.87(12) . . . . ? C9 C10 C11 Fe1 -58.73(12) . . . . ? C8 C7 C11 C10 -0.39(19) . . . . ? C6 C7 C11 C10 -173.43(15) . . . . ? Fe1 C7 C11 C10 -59.63(12) . . . . ? C8 C7 C11 Fe1 59.25(11) . . . . ? C6 C7 C11 Fe1 -113.80(15) . . . . ? C7 Fe1 C11 C10 119.32(16) . . . . ? C8 Fe1 C11 C10 81.18(12) . . . . ? C12 Fe1 C11 C10 -173.78(11) . . . . ? C13 Fe1 C11 C10 150.7(4) . . . . ? C14 Fe1 C11 C10 -53.9(2) . . . . ? C15 Fe1 C11 C10 -90.07(13) . . . . ? C16 Fe1 C11 C10 -133.70(12) . . . . ? C9 Fe1 C11 C10 37.14(11) . . . . ? C8 Fe1 C11 C7 -38.15(10) . . . . ? C12 Fe1 C11 C7 66.89(14) . . . . ? C13 Fe1 C11 C7 31.4(5) . . . . ? C14 Fe1 C11 C7 -173.21(14) . . . . ? C15 Fe1 C11 C7 150.61(10) . . . . ? C16 Fe1 C11 C7 106.98(11) . . . . ? C9 Fe1 C11 C7 -82.19(11) . . . . ? C10 Fe1 C11 C7 -119.32(16) . . . . ? C7 Fe1 C12 C13 -131.22(12) . . . . ? C8 Fe1 C12 C13 -87.28(13) . . . . ? C11 Fe1 C12 C13 -170.82(12) . . . . ? C14 Fe1 C12 C13 38.20(13) . . . . ? C15 Fe1 C12 C13 82.05(13) . . . . ? C16 Fe1 C12 C13 119.98(16) . . . . ? C9 Fe1 C12 C13 -52.62(18) . . . . ? C7 Fe1 C12 C16 108.81(11) . . . . ? C8 Fe1 C12 C16 152.74(11) . . . . ? C11 Fe1 C12 C16 69.20(14) . . . . ? C13 Fe1 C12 C16 -119.98(16) . . . . ? C14 Fe1 C12 C16 -81.78(13) . . . . ? C15 Fe1 C12 C16 -37.93(12) . . . . ? C9 Fe1 C12 C16 -172.60(13) . . . . ? C16 C12 C13 C14 -0.5(2) . . . . ? Fe1 C12 C13 C14 -59.63(12) . . . . ? C16 C12 C13 Fe1 59.17(12) . . . . ? C7 Fe1 C13 C12 68.63(14) . . . . ? C8 Fe1 C13 C12 108.39(12) . . . . ? C11 Fe1 C13 C12 42.1(5) . . . . ? C14 Fe1 C13 C12 -118.61(17) . . . . ? C15 Fe1 C13 C12 -81.09(12) . . . . ? C16 Fe1 C13 C12 -37.26(11) . . . . ? C9 Fe1 C13 C12 151.53(11) . . . . ? C10 Fe1 C13 C12 -174.91(14) . . . . ? C7 Fe1 C13 C14 -172.76(12) . . . . ? C8 Fe1 C13 C14 -133.00(12) . . . . ? C11 Fe1 C13 C14 160.7(4) . . . . ? C12 Fe1 C13 C14 118.61(17) . . . . ? C15 Fe1 C13 C14 37.52(12) . . . . ? C16 Fe1 C13 C14 81.35(13) . . . . ? C9 Fe1 C13 C14 -89.86(13) . . . . ? C10 Fe1 C13 C14 -56.3(2) . . . . ? C12 C13 C14 C15 0.4(2) . . . . ? Fe1 C13 C14 C15 -59.38(13) . . . . ? C12 C13 C14 Fe1 59.73(12) . . . . ? C7 Fe1 C14 C15 150.5(4) . . . . ? C8 Fe1 C14 C15 -174.25(11) . . . . ? C11 Fe1 C14 C15 -54.1(2) . . . . ? C12 Fe1 C14 C15 81.50(12) . . . . ? C13 Fe1 C14 C15 119.36(16) . . . . ? C16 Fe1 C14 C15 37.69(11) . . . . ? C9 Fe1 C14 C15 -133.46(12) . . . . ? C10 Fe1 C14 C15 -90.12(13) . . . . ? C7 Fe1 C14 C13 31.1(4) . . . . ? C8 Fe1 C14 C13 66.39(14) . . . . ? C11 Fe1 C14 C13 -173.50(14) . . . . ? C12 Fe1 C14 C13 -37.86(11) . . . . ? C15 Fe1 C14 C13 -119.36(16) . . . . ? C16 Fe1 C14 C13 -81.68(12) . . . . ? C9 Fe1 C14 C13 107.17(12) . . . . ? C10 Fe1 C14 C13 150.52(12) . . . . ? C13 C14 C15 C16 -0.1(2) . . . . ? Fe1 C14 C15 C16 -59.36(13) . . . . ? C13 C14 C15 Fe1 59.25(13) . . . . ? C7 Fe1 C15 C14 -169.82(13) . . . . ? C8 Fe1 C15 C14 25.8(5) . . . . ? C11 Fe1 C15 C14 151.86(11) . . . . ? C12 Fe1 C15 C14 -81.42(12) . . . . ? C13 Fe1 C15 C14 -37.75(11) . . . . ? C16 Fe1 C15 C14 -119.27(17) . . . . ? C9 Fe1 C15 C14 67.36(15) . . . . ? C10 Fe1 C15 C14 108.13(12) . . . . ? C7 Fe1 C15 C16 -50.6(2) . . . . ? C8 Fe1 C15 C16 145.0(4) . . . . ? C11 Fe1 C15 C16 -88.87(13) . . . . ? C12 Fe1 C15 C16 37.85(12) . . . . ? C13 Fe1 C15 C16 81.52(13) . . . . ? C14 Fe1 C15 C16 119.27(17) . . . . ? C9 Fe1 C15 C16 -173.37(12) . . . . ? C10 Fe1 C15 C16 -132.60(12) . . . . ? C13 C12 C16 C15 0.4(2) . . . . ? Fe1 C12 C16 C15 59.53(13) . . . . ? C13 C12 C16 Fe1 -59.14(12) . . . . ? C14 C15 C16 C12 -0.2(2) . . . . ? Fe1 C15 C16 C12 -59.50(12) . . . . ? C14 C15 C16 Fe1 59.34(13) . . . . ? C7 Fe1 C16 C12 -87.74(12) . . . . ? C8 Fe1 C16 C12 -50.40(19) . . . . ? C11 Fe1 C16 C12 -132.14(11) . . . . ? C13 Fe1 C16 C12 37.17(11) . . . . ? C14 Fe1 C16 C12 81.22(12) . . . . ? C15 Fe1 C16 C12 118.83(17) . . . . ? C10 Fe1 C16 C12 -171.64(11) . . . . ? C7 Fe1 C16 C15 153.43(12) . . . . ? C8 Fe1 C16 C15 -169.23(14) . . . . ? C11 Fe1 C16 C15 109.02(13) . . . . ? C12 Fe1 C16 C15 -118.83(17) . . . . ? C13 Fe1 C16 C15 -81.66(14) . . . . ? C14 Fe1 C16 C15 -37.61(13) . . . . ? C10 Fe1 C16 C15 69.52(16) . . . . ? C20 S2 C17 C18 -0.07(15) . . . . ? S2 C17 C18 C19 -0.2(2) . . . . ? C17 C18 C19 C20 0.4(2) . . . . ? C18 C19 C20 C21 176.47(16) . . . . ? C18 C19 C20 S2 -0.42(19) . . . . ? C17 S2 C20 C19 0.28(14) . . . . ? C17 S2 C20 C21 -177.09(13) . . . . ? N4 N3 C21 O2 6.7(2) . . . . ? N4 N3 C21 C20 -171.40(13) . . . . ? C19 C20 C21 O2 -175.44(17) . . . . ? S2 C20 C21 O2 1.3(2) . . . . ? C19 C20 C21 N3 2.7(3) . . . . ? S2 C20 C21 N3 179.46(11) . . . . ? N3 N4 C22 C23 -176.93(13) . . . . ? N4 C22 C23 C24 8.2(3) . . . . ? N4 C22 C23 C27 -177.80(15) . . . . ? N4 C22 C23 Fe2 95.68(17) . . . . ? C28 Fe2 C23 C24 120.30(17) . . . . ? C29 Fe2 C23 C24 78.00(17) . . . . ? C27 Fe2 C23 C24 -119.09(15) . . . . ? C32 Fe2 C23 C24 162.59(16) . . . . ? C26 Fe2 C23 C24 -81.49(12) . . . . ? C30 Fe2 C23 C24 47.1(3) . . . . ? C25 Fe2 C23 C24 -37.83(11) . . . . ? C31 Fe2 C23 C24 -168.2(2) . . . . ? C28 Fe2 C23 C27 -120.61(17) . . . . ? C29 Fe2 C23 C27 -162.91(16) . . . . ? C32 Fe2 C23 C27 -78.32(17) . . . . ? C24 Fe2 C23 C27 119.09(15) . . . . ? C26 Fe2 C23 C27 37.60(11) . . . . ? C30 Fe2 C23 C27 166.2(2) . . . . ? C25 Fe2 C23 C27 81.26(11) . . . . ? C31 Fe2 C23 C27 -49.1(3) . . . . ? C28 Fe2 C23 C22 -0.9(2) . . . . ? C29 Fe2 C23 C22 -43.2(2) . . . . ? C27 Fe2 C23 C22 119.73(18) . . . . ? C32 Fe2 C23 C22 41.4(2) . . . . ? C24 Fe2 C23 C22 -121.18(18) . . . . ? C26 Fe2 C23 C22 157.33(16) . . . . ? C30 Fe2 C23 C22 -74.1(3) . . . . ? C25 Fe2 C23 C22 -159.02(16) . . . . ? C31 Fe2 C23 C22 70.6(3) . . . . ? C27 C23 C24 C25 0.4(2) . . . . ? C22 C23 C24 C25 175.34(16) . . . . ? Fe2 C23 C24 C25 59.43(13) . . . . ? C27 C23 C24 Fe2 -58.98(11) . . . . ? C22 C23 C24 Fe2 115.91(16) . . . . ? C28 Fe2 C24 C25 162.29(16) . . . . ? C29 Fe2 C24 C25 120.66(15) . . . . ? C27 Fe2 C24 C25 -81.08(12) . . . . ? C32 Fe2 C24 C25 -164.6(3) . . . . ? C23 Fe2 C24 C25 -119.12(16) . . . . ? C26 Fe2 C24 C25 -37.16(12) . . . . ? C30 Fe2 C24 C25 79.55(15) . . . . ? C31 Fe2 C24 C25 49.8(3) . . . . ? C28 Fe2 C24 C23 -78.58(16) . . . . ? C29 Fe2 C24 C23 -120.22(13) . . . . ? C27 Fe2 C24 C23 38.04(10) . . . . ? C32 Fe2 C24 C23 -45.5(4) . . . . ? C26 Fe2 C24 C23 81.97(11) . . . . ? C30 Fe2 C24 C23 -161.33(11) . . . . ? C25 Fe2 C24 C23 119.12(16) . . . . ? C31 Fe2 C24 C23 168.9(2) . . . . ? C23 C24 C25 C26 -0.5(2) . . . . ? Fe2 C24 C25 C26 58.67(13) . . . . ? C23 C24 C25 Fe2 -59.21(12) . . . . ? C28 Fe2 C25 C26 -165.7(2) . . . . ? C29 Fe2 C25 C26 162.43(12) . . . . ? C27 Fe2 C25 C26 -37.70(10) . . . . ? C32 Fe2 C25 C26 45.3(3) . . . . ? C23 Fe2 C25 C26 -82.07(11) . . . . ? C24 Fe2 C25 C26 -120.06(16) . . . . ? C30 Fe2 C25 C26 120.65(12) . . . . ? C31 Fe2 C25 C26 79.51(14) . . . . ? C28 Fe2 C25 C24 -45.6(3) . . . . ? C29 Fe2 C25 C24 -77.52(15) . . . . ? C27 Fe2 C25 C24 82.36(12) . . . . ? C32 Fe2 C25 C24 165.3(3) . . . . ? C23 Fe2 C25 C24 37.99(11) . . . . ? C26 Fe2 C25 C24 120.06(16) . . . . ? C30 Fe2 C25 C24 -119.30(13) . . . . ? C31 Fe2 C25 C24 -160.43(13) . . . . ? C24 C25 C26 C27 0.4(2) . . . . ? Fe2 C25 C26 C27 58.97(12) . . . . ? C24 C25 C26 Fe2 -58.55(13) . . . . ? C28 Fe2 C26 C25 165.6(2) . . . . ? C29 Fe2 C26 C25 -44.2(3) . . . . ? C27 Fe2 C26 C25 119.51(15) . . . . ? C32 Fe2 C26 C25 -161.92(13) . . . . ? C23 Fe2 C26 C25 81.60(11) . . . . ? C24 Fe2 C26 C25 37.43(10) . . . . ? C30 Fe2 C26 C25 -78.23(14) . . . . ? C31 Fe2 C26 C25 -119.83(12) . . . . ? C28 Fe2 C26 C27 46.1(3) . . . . ? C29 Fe2 C26 C27 -163.7(3) . . . . ? C32 Fe2 C26 C27 78.57(14) . . . . ? C23 Fe2 C26 C27 -37.91(10) . . . . ? C24 Fe2 C26 C27 -82.08(11) . . . . ? C30 Fe2 C26 C27 162.27(13) . . . . ? C25 Fe2 C26 C27 -119.51(15) . . . . ? C31 Fe2 C26 C27 120.66(12) . . . . ? C25 C26 C27 C23 -0.14(19) . . . . ? Fe2 C26 C27 C23 59.16(11) . . . . ? C25 C26 C27 Fe2 -59.30(12) . . . . ? C24 C23 C27 C26 -0.19(19) . . . . ? C22 C23 C27 C26 -175.16(15) . . . . ? Fe2 C23 C27 C26 -59.32(12) . . . . ? C24 C23 C27 Fe2 59.12(12) . . . . ? C22 C23 C27 Fe2 -115.84(16) . . . . ? C28 Fe2 C27 C26 -162.17(16) . . . . ? C29 Fe2 C27 C26 163.4(3) . . . . ? C32 Fe2 C27 C26 -120.01(14) . . . . ? C23 Fe2 C27 C26 119.43(15) . . . . ? C24 Fe2 C27 C26 81.49(11) . . . . ? C30 Fe2 C27 C26 -46.1(3) . . . . ? C25 Fe2 C27 C26 37.47(11) . . . . ? C31 Fe2 C27 C26 -78.99(14) . . . . ? C28 Fe2 C27 C23 78.40(17) . . . . ? C29 Fe2 C27 C23 43.9(4) . . . . ? C32 Fe2 C27 C23 120.56(14) . . . . ? C24 Fe2 C27 C23 -37.94(10) . . . . ? C26 Fe2 C27 C23 -119.43(15) . . . . ? C30 Fe2 C27 C23 -165.6(2) . . . . ? C25 Fe2 C27 C23 -81.96(11) . . . . ? C31 Fe2 C27 C23 161.59(11) . . . . ? C27 Fe2 C28 C29 -161.92(14) . . . . ? C32 Fe2 C28 C29 120.2(2) . . . . ? C23 Fe2 C28 C29 -119.35(15) . . . . ? C24 Fe2 C28 C29 -76.88(17) . . . . ? C26 Fe2 C28 C29 163.8(2) . . . . ? C30 Fe2 C28 C29 38.18(16) . . . . ? C25 Fe2 C28 C29 -43.0(3) . . . . ? C31 Fe2 C28 C29 81.55(17) . . . . ? C29 Fe2 C28 C32 -120.2(2) . . . . ? C27 Fe2 C28 C32 77.91(17) . . . . ? C23 Fe2 C28 C32 120.48(16) . . . . ? C24 Fe2 C28 C32 162.95(15) . . . . ? C26 Fe2 C28 C32 43.7(3) . . . . ? C30 Fe2 C28 C32 -81.99(17) . . . . ? C25 Fe2 C28 C32 -163.2(2) . . . . ? C31 Fe2 C28 C32 -38.62(16) . . . . ? C32 C28 C29 C30 -1.3(3) . . . . ? Fe2 C28 C29 C30 -60.51(17) . . . . ? C32 C28 C29 Fe2 59.21(16) . . . . ? C28 Fe2 C29 C30 117.8(3) . . . . ? C27 Fe2 C29 C30 164.4(2) . . . . ? C32 Fe2 C29 C30 80.5(2) . . . . ? C23 Fe2 C29 C30 -162.94(15) . . . . ? C24 Fe2 C29 C30 -120.80(18) . . . . ? C26 Fe2 C29 C30 -46.4(4) . . . . ? C25 Fe2 C29 C30 -78.9(2) . . . . ? C31 Fe2 C29 C30 37.16(18) . . . . ? C27 Fe2 C29 C28 46.5(4) . . . . ? C32 Fe2 C29 C28 -37.34(18) . . . . ? C23 Fe2 C29 C28 79.2(2) . . . . ? C24 Fe2 C29 C28 121.35(18) . . . . ? C26 Fe2 C29 C28 -164.3(2) . . . . ? C30 Fe2 C29 C28 -117.8(3) . . . . ? C25 Fe2 C29 C28 163.21(16) . . . . ? C31 Fe2 C29 C28 -80.69(19) . . . . ? C28 C29 C30 C31 0.3(3) . . . . ? Fe2 C29 C30 C31 -59.57(16) . . . . ? C28 C29 C30 Fe2 59.85(16) . . . . ? C28 Fe2 C30 C31 80.84(19) . . . . ? C29 Fe2 C30 C31 119.5(3) . . . . ? C27 Fe2 C30 C31 -44.6(3) . . . . ? C32 Fe2 C30 C31 36.48(17) . . . . ? C23 Fe2 C30 C31 161.8(2) . . . . ? C24 Fe2 C30 C31 -163.48(13) . . . . ? C26 Fe2 C30 C31 -78.94(17) . . . . ? C25 Fe2 C30 C31 -120.94(14) . . . . ? C28 Fe2 C30 C29 -38.7(2) . . . . ? C27 Fe2 C30 C29 -164.2(3) . . . . ? C32 Fe2 C30 C29 -83.0(2) . . . . ? C23 Fe2 C30 C29 42.3(3) . . . . ? C24 Fe2 C30 C29 77.0(2) . . . . ? C26 Fe2 C30 C29 161.5(2) . . . . ? C25 Fe2 C30 C29 119.6(2) . . . . ? C31 Fe2 C30 C29 -119.5(3) . . . . ? C29 C30 C31 C32 0.9(3) . . . . ? Fe2 C30 C31 C32 -58.25(15) . . . . ? C29 C30 C31 Fe2 59.10(16) . . . . ? C28 Fe2 C31 C30 -81.86(19) . . . . ? C29 Fe2 C31 C30 -37.49(17) . . . . ? C27 Fe2 C31 C30 162.60(13) . . . . ? C32 Fe2 C31 C30 -121.2(2) . . . . ? C23 Fe2 C31 C30 -160.6(2) . . . . ? C24 Fe2 C31 C30 40.8(3) . . . . ? C26 Fe2 C31 C30 119.98(14) . . . . ? C25 Fe2 C31 C30 77.54(16) . . . . ? C28 Fe2 C31 C32 39.3(2) . . . . ? C29 Fe2 C31 C32 83.7(2) . . . . ? C27 Fe2 C31 C32 -76.2(2) . . . . ? C23 Fe2 C31 C32 -39.4(3) . . . . ? C24 Fe2 C31 C32 162.0(3) . . . . ? C26 Fe2 C31 C32 -118.82(19) . . . . ? C30 Fe2 C31 C32 121.2(2) . . . . ? C25 Fe2 C31 C32 -161.26(19) . . . . ? C30 C31 C32 C28 -1.6(3) . . . . ? Fe2 C31 C32 C28 -60.13(15) . . . . ? C30 C31 C32 Fe2 58.51(16) . . . . ? C29 C28 C32 C31 1.8(3) . . . . ? Fe2 C28 C32 C31 60.95(15) . . . . ? C29 C28 C32 Fe2 -59.16(17) . . . . ? C28 Fe2 C32 C31 -116.9(3) . . . . ? C29 Fe2 C32 C31 -79.64(18) . . . . ? C27 Fe2 C32 C31 122.29(16) . . . . ? C23 Fe2 C32 C31 164.79(14) . . . . ? C24 Fe2 C32 C31 -161.2(3) . . . . ? C26 Fe2 C32 C31 80.09(19) . . . . ? C30 Fe2 C32 C31 -36.24(16) . . . . ? C25 Fe2 C32 C31 46.8(4) . . . . ? C29 Fe2 C32 C28 37.22(16) . . . . ? C27 Fe2 C32 C28 -120.85(17) . . . . ? C23 Fe2 C32 C28 -78.35(19) . . . . ? C24 Fe2 C32 C28 -44.4(4) . . . . ? C26 Fe2 C32 C28 -163.05(15) . . . . ? C30 Fe2 C32 C28 80.61(18) . . . . ? C25 Fe2 C32 C28 163.7(2) . . . . ? C31 Fe2 C32 C28 116.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.626 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.061 data_shelxl _database_code_depnum_ccdc_archive 'CCDC 852634' #TrackingRef '- Complex 4.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H43 Cu Fe N2 O P2 S' _chemical_formula_sum 'C52 H43 Cu Fe N2 O P2 S' _chemical_formula_weight 925.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' N N 0.0061 0.0033 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.766(2) _cell_length_b 17.839(3) _cell_length_c 20.779(3) _cell_angle_alpha 90.00 _cell_angle_beta 119.372(3) _cell_angle_gamma 90.00 _cell_volume 4446.8(12) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 10398 _cell_measurement_theta_min 1.6776 _cell_measurement_theta_max 31.8946 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1912 _exptl_absorpt_coefficient_mu 0.964 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7946 _exptl_absorpt_correction_T_max 0.8380 _exptl_absorpt_process_details ; Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku SCX-Mini Mercury CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30881 _diffrn_reflns_av_R_equivalents 0.0800 _diffrn_reflns_av_sigmaI/netI 0.0639 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10180 _reflns_number_gt 7752 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System of Windows Programs for the Solution, Refinement and Analysis of Single Crystal X-ray Diffraction Data. Sheldrick, G. M. (2008). SHELXL-97. Acat Cryst., A64, 112-122. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _publ_section_acknowledgements ; The data were collected using instrumentation purchased with funds provided by the National Science Foundation Grant No. 0741973. ; _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+2.5171P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10180 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1142 _refine_ls_wR_factor_gt 0.1017 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1396(3) -0.72094(19) -0.1801(2) 0.0640(9) Uani 1 1 d . . . H1 H 0.1112 -0.7688 -0.1800 0.077 Uiso 1 1 calc R . . C2 C 0.1791(3) -0.6737(2) -0.1228(2) 0.0635(9) Uani 1 1 d . . . H2 H 0.1805 -0.6847 -0.0781 0.076 Uiso 1 1 calc R . . C3 C 0.2191(2) -0.60483(17) -0.13651(16) 0.0464(7) Uani 1 1 d . . . H3 H 0.2494 -0.5654 -0.1022 0.056 Uiso 1 1 calc R . . C4 C 0.2076(2) -0.60347(14) -0.20561(15) 0.0378(6) Uani 1 1 d . . . C5 C 0.24215(19) -0.54199(13) -0.23780(14) 0.0328(5) Uani 1 1 d . . . C6 C 0.1654(2) -0.47115(14) -0.40788(14) 0.0381(6) Uani 1 1 d . . . H6 H 0.1120 -0.5082 -0.4344 0.046 Uiso 1 1 calc R . . C7 C 0.1795(2) -0.41153(15) -0.44915(14) 0.0403(6) Uani 1 1 d . . . C8 C 0.2377(2) -0.34241(16) -0.42239(16) 0.0473(7) Uani 1 1 d . . . H8 H 0.2783 -0.3278 -0.3726 0.057 Uiso 1 1 calc R . . C9 C 0.2241(3) -0.2996(2) -0.48363(19) 0.0654(9) Uani 1 1 d . . . H9 H 0.2544 -0.2519 -0.4815 0.079 Uiso 1 1 calc R . . C10 C 0.1569(3) -0.3410(2) -0.54860(18) 0.0668(9) Uani 1 1 d . . . H10 H 0.1350 -0.3256 -0.5971 0.080 Uiso 1 1 calc R . . C11 C 0.1281(3) -0.40988(17) -0.52807(16) 0.0516(7) Uani 1 1 d . . . H11 H 0.0832 -0.4477 -0.5605 0.062 Uiso 1 1 calc R . . C12 C -0.0596(3) -0.3377(2) -0.4749(2) 0.0708(10) Uani 1 1 d . . . H12 H -0.0747 -0.3808 -0.4552 0.085 Uiso 1 1 calc R . . C13 C 0.0056(3) -0.2755(3) -0.4341(2) 0.0844(13) Uani 1 1 d . . . H13 H 0.0418 -0.2701 -0.3825 0.101 Uiso 1 1 calc R . . C14 C 0.0065(3) -0.2235(2) -0.4844(2) 0.0930(16) Uani 1 1 d . . . H14 H 0.0435 -0.1771 -0.4724 0.112 Uiso 1 1 calc R . . C15 C -0.0576(3) -0.2528(2) -0.5557(2) 0.0779(12) Uani 1 1 d . . . H15 H -0.0713 -0.2290 -0.5998 0.093 Uiso 1 1 calc R . . C16 C -0.0978(3) -0.3236(2) -0.55053(19) 0.0663(9) Uani 1 1 d . . . H16 H -0.1420 -0.3557 -0.5901 0.080 Uiso 1 1 calc R . . C17 C 0.5488(2) -0.43345(15) -0.30383(14) 0.0380(6) Uani 1 1 d . . . C18 C 0.4805(3) -0.48588(17) -0.35299(17) 0.0536(7) Uani 1 1 d . . . H18 H 0.4137 -0.4987 -0.3537 0.064 Uiso 1 1 calc R . . C19 C 0.5069(4) -0.5207(2) -0.4019(2) 0.0772(11) Uani 1 1 d . . . H19 H 0.4595 -0.5574 -0.4346 0.093 Uiso 1 1 calc R . . C20 C 0.6023(3) -0.5012(2) -0.4021(2) 0.0737(11) Uani 1 1 d . . . H20 H 0.6221 -0.5258 -0.4340 0.088 Uiso 1 1 calc R . . C21 C 0.6696(3) -0.4459(3) -0.3559(2) 0.0740(11) Uani 1 1 d . . . H21 H 0.7339 -0.4315 -0.3577 0.089 Uiso 1 1 calc R . . C22 C 0.6439(2) -0.4113(2) -0.30678(18) 0.0609(9) Uani 1 1 d . . . H22 H 0.6900 -0.3731 -0.2756 0.073 Uiso 1 1 calc R . . C23 C 0.6232(2) -0.43230(14) -0.14926(14) 0.0360(5) Uani 1 1 d . . . C24 C 0.5965(2) -0.48762(15) -0.11395(15) 0.0419(6) Uani 1 1 d . . . H24 H 0.5224 -0.5042 -0.1344 0.050 Uiso 1 1 calc R . . C25 C 0.6786(3) -0.51886(19) -0.04844(17) 0.0567(8) Uani 1 1 d . . . H25 H 0.6599 -0.5567 -0.0250 0.068 Uiso 1 1 calc R . . C26 C 0.7869(3) -0.4946(2) -0.01790(18) 0.0628(9) Uani 1 1 d . . . H26 H 0.8421 -0.5156 0.0266 0.075 Uiso 1 1 calc R . . C27 C 0.8141(3) -0.4399(2) -0.05243(18) 0.0615(9) Uani 1 1 d . . . H27 H 0.8885 -0.4237 -0.0317 0.074 Uiso 1 1 calc R . . C28 C 0.7334(2) -0.40825(17) -0.11752(17) 0.0501(7) Uani 1 1 d . . . H28 H 0.7530 -0.3703 -0.1405 0.060 Uiso 1 1 calc R . . C29 C 0.54724(19) -0.29576(14) -0.23318(14) 0.0344(5) Uani 1 1 d . . . C30 C 0.5241(2) -0.25789(15) -0.29753(17) 0.0440(6) Uani 1 1 d . . . H30 H 0.4980 -0.2847 -0.3419 0.053 Uiso 1 1 calc R . . C31 C 0.5392(3) -0.18090(16) -0.2970(2) 0.0553(8) Uani 1 1 d . . . H31 H 0.5234 -0.1559 -0.3409 0.066 Uiso 1 1 calc R . . C32 C 0.5771(3) -0.14129(17) -0.2324(2) 0.0568(8) Uani 1 1 d . . . H32 H 0.5871 -0.0891 -0.2319 0.068 Uiso 1 1 calc R . . C33 C 0.6002(2) -0.17827(17) -0.1688(2) 0.0551(8) Uani 1 1 d . . . H33 H 0.6271 -0.1512 -0.1245 0.066 Uiso 1 1 calc R . . C34 C 0.5847(2) -0.25520(15) -0.16848(16) 0.0442(6) Uani 1 1 d . . . H34 H 0.5996 -0.2796 -0.1245 0.053 Uiso 1 1 calc R . . C35 C 0.23168(19) -0.22736(13) -0.24881(13) 0.0330(5) Uani 1 1 d . . . C36 C 0.1441(2) -0.18911(15) -0.24933(16) 0.0425(6) Uani 1 1 d . . . H36 H 0.1051 -0.2109 -0.2275 0.051 Uiso 1 1 calc R . . C37 C 0.1131(3) -0.11925(17) -0.2815(2) 0.0566(8) Uani 1 1 d . . . H37 H 0.0529 -0.0940 -0.2818 0.068 Uiso 1 1 calc R . . C38 C 0.1700(3) -0.08617(17) -0.3133(2) 0.0625(9) Uani 1 1 d . . . H38 H 0.1481 -0.0389 -0.3360 0.075 Uiso 1 1 calc R . . C39 C 0.2590(3) -0.12291(17) -0.3114(2) 0.0591(8) Uani 1 1 d . . . H39 H 0.2998 -0.1001 -0.3314 0.071 Uiso 1 1 calc R . . C40 C 0.2888(2) -0.19314(15) -0.28019(16) 0.0442(6) Uani 1 1 d . . . H40 H 0.3488 -0.2182 -0.2802 0.053 Uiso 1 1 calc R . . C41 C 0.3768(2) -0.30009(15) -0.11242(14) 0.0364(5) Uani 1 1 d . . . C42 C 0.4321(2) -0.36024(17) -0.06696(15) 0.0481(7) Uani 1 1 d . . . H42 H 0.4147 -0.4093 -0.0858 0.058 Uiso 1 1 calc R . . C43 C 0.5124(3) -0.3489(2) 0.00570(17) 0.0602(8) Uani 1 1 d . . . H43 H 0.5489 -0.3901 0.0363 0.072 Uiso 1 1 calc R . . C44 C 0.5391(3) -0.2770(2) 0.03343(17) 0.0589(8) Uani 1 1 d . . . H44 H 0.5946 -0.2691 0.0827 0.071 Uiso 1 1 calc R . . C45 C 0.4848(3) -0.2172(2) -0.01068(17) 0.0562(8) Uani 1 1 d . . . H45 H 0.5026 -0.1683 0.0086 0.067 Uiso 1 1 calc R . . C46 C 0.4033(2) -0.22801(16) -0.08413(16) 0.0468(6) Uani 1 1 d . . . H46 H 0.3664 -0.1866 -0.1143 0.056 Uiso 1 1 calc R . . C47 C 0.1562(2) -0.35618(14) -0.20395(15) 0.0361(5) Uani 1 1 d . . . C48 C 0.0767(2) -0.39475(16) -0.26416(19) 0.0519(8) Uani 1 1 d . . . H48 H 0.0858 -0.4014 -0.3058 0.062 Uiso 1 1 calc R . . C49 C -0.0162(3) -0.42373(19) -0.2642(3) 0.0749(12) Uani 1 1 d . . . H49 H -0.0691 -0.4506 -0.3054 0.090 Uiso 1 1 calc R . . C50 C -0.0316(3) -0.4139(2) -0.2058(3) 0.0840(15) Uani 1 1 d . . . H50 H -0.0963 -0.4325 -0.2070 0.101 Uiso 1 1 calc R . . C51 C 0.0469(3) -0.3769(2) -0.1446(2) 0.0791(13) Uani 1 1 d . . . H51 H 0.0367 -0.3714 -0.1033 0.095 Uiso 1 1 calc R . . C52 C 0.1422(3) -0.34693(19) -0.14295(18) 0.0555(8) Uani 1 1 d . . . H52 H 0.1957 -0.3210 -0.1011 0.067 Uiso 1 1 calc R . . Cu1 Cu 0.34142(2) -0.413428(16) -0.254480(16) 0.03132(9) Uani 1 1 d . . . Fe1 Fe 0.07279(3) -0.32250(2) -0.49260(2) 0.04909(12) Uani 1 1 d . . . N1 N 0.18623(16) -0.53838(11) -0.31047(12) 0.0358(5) Uani 1 1 d . . . N2 N 0.22102(16) -0.47712(11) -0.33693(11) 0.0319(4) Uani 1 1 d . . . O1 O 0.31982(13) -0.49904(9) -0.19322(9) 0.0359(4) Uani 1 1 d . . . P1 P 0.51271(5) -0.39518(3) -0.23666(3) 0.03126(14) Uani 1 1 d . . . P2 P 0.27652(5) -0.32053(3) -0.20870(3) 0.03038(14) Uani 1 1 d . . . S1 S 0.14662(7) -0.68427(5) -0.25306(5) 0.0606(2) 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 C1 0.0505(18) 0.0498(19) 0.086(3) 0.0164(19) 0.0292(18) -0.0117(15) C2 0.0541(19) 0.072(2) 0.063(2) 0.0235(19) 0.0278(16) -0.0067(16) C3 0.0417(15) 0.0497(17) 0.0430(15) 0.0053(13) 0.0171(12) -0.0081(12) C4 0.0287(12) 0.0346(13) 0.0463(15) -0.0002(12) 0.0154(11) -0.0029(10) C5 0.0304(12) 0.0276(12) 0.0398(13) -0.0020(11) 0.0168(11) -0.0003(9) C6 0.0353(13) 0.0344(14) 0.0367(13) -0.0040(11) 0.0114(11) 0.0007(10) C7 0.0384(13) 0.0416(15) 0.0357(13) 0.0016(12) 0.0142(11) 0.0045(11) C8 0.0470(16) 0.0454(16) 0.0399(14) 0.0058(13) 0.0137(12) -0.0018(12) C9 0.069(2) 0.059(2) 0.058(2) 0.0174(17) 0.0232(17) -0.0076(16) C10 0.086(2) 0.070(2) 0.0399(16) 0.0092(17) 0.0278(17) 0.0029(19) C11 0.0628(19) 0.0492(17) 0.0387(15) -0.0014(13) 0.0217(14) 0.0060(14) C12 0.056(2) 0.085(3) 0.061(2) -0.004(2) 0.0211(17) 0.0209(18) C13 0.069(2) 0.099(3) 0.055(2) -0.029(2) 0.0064(18) 0.032(2) C14 0.080(3) 0.051(2) 0.081(3) -0.026(2) -0.012(2) 0.0221(19) C15 0.076(2) 0.0452(19) 0.059(2) -0.0037(17) -0.0080(18) 0.0193(17) C16 0.0511(18) 0.060(2) 0.0544(19) -0.0078(17) -0.0002(15) 0.0136(15) C17 0.0381(13) 0.0364(14) 0.0384(13) 0.0040(11) 0.0178(11) 0.0091(11) C18 0.072(2) 0.0445(17) 0.0543(18) -0.0083(14) 0.0391(16) -0.0104(15) C19 0.117(3) 0.063(2) 0.071(2) -0.025(2) 0.062(2) -0.019(2) C20 0.094(3) 0.082(3) 0.057(2) -0.004(2) 0.046(2) 0.025(2) C21 0.0465(18) 0.119(3) 0.063(2) -0.003(2) 0.0318(17) 0.018(2) C22 0.0381(15) 0.090(3) 0.0555(18) -0.0160(18) 0.0233(14) 0.0017(15) C23 0.0361(13) 0.0329(13) 0.0354(13) -0.0028(11) 0.0148(11) 0.0017(10) C24 0.0431(14) 0.0418(15) 0.0388(14) 0.0008(12) 0.0185(12) 0.0025(12) C25 0.067(2) 0.0561(19) 0.0440(16) 0.0117(15) 0.0249(15) 0.0079(15) C26 0.0548(19) 0.068(2) 0.0437(17) 0.0050(16) 0.0068(15) 0.0125(16) C27 0.0403(16) 0.061(2) 0.0561(19) 0.0008(17) 0.0026(14) -0.0007(14) C28 0.0397(15) 0.0472(17) 0.0509(17) 0.0032(14) 0.0124(13) -0.0026(12) C29 0.0293(12) 0.0288(12) 0.0466(14) -0.0010(11) 0.0198(11) -0.0011(9) C30 0.0499(15) 0.0382(15) 0.0549(16) 0.0004(13) 0.0342(14) -0.0039(12) C31 0.068(2) 0.0399(16) 0.077(2) 0.0104(16) 0.0507(19) 0.0017(14) C32 0.0605(19) 0.0334(15) 0.093(3) -0.0025(17) 0.0504(19) -0.0080(13) C33 0.0507(17) 0.0413(16) 0.071(2) -0.0178(16) 0.0277(16) -0.0088(13) C34 0.0417(14) 0.0394(15) 0.0495(16) -0.0052(13) 0.0208(13) -0.0015(12) C35 0.0341(12) 0.0292(12) 0.0332(12) -0.0063(10) 0.0147(10) -0.0039(10) C36 0.0452(15) 0.0341(14) 0.0555(17) -0.0051(12) 0.0305(13) 0.0003(11) C37 0.0560(18) 0.0377(16) 0.081(2) -0.0006(16) 0.0374(17) 0.0093(13) C38 0.081(2) 0.0301(15) 0.083(2) 0.0106(16) 0.045(2) 0.0097(15) C39 0.073(2) 0.0406(17) 0.080(2) 0.0063(16) 0.0506(19) -0.0040(15) C40 0.0450(15) 0.0376(15) 0.0583(17) 0.0003(13) 0.0318(14) -0.0004(12) C41 0.0342(13) 0.0409(14) 0.0363(13) -0.0060(11) 0.0190(11) -0.0039(10) C42 0.0481(16) 0.0481(17) 0.0414(15) -0.0036(13) 0.0167(13) 0.0019(13) C43 0.0537(18) 0.068(2) 0.0432(16) 0.0022(16) 0.0119(14) 0.0068(16) C44 0.0472(17) 0.084(2) 0.0355(15) -0.0133(17) 0.0127(13) -0.0104(16) C45 0.0591(18) 0.059(2) 0.0459(17) -0.0196(16) 0.0219(15) -0.0197(16) C46 0.0505(16) 0.0450(16) 0.0421(15) -0.0085(13) 0.0205(13) -0.0095(13) C47 0.0328(12) 0.0304(13) 0.0467(14) 0.0034(11) 0.0207(11) 0.0025(10) C48 0.0336(14) 0.0433(16) 0.075(2) -0.0139(15) 0.0235(14) -0.0028(12) C49 0.0388(17) 0.051(2) 0.136(4) -0.008(2) 0.043(2) -0.0071(14) C50 0.0417(19) 0.064(2) 0.154(4) 0.046(3) 0.054(3) 0.0110(17) C51 0.072(2) 0.097(3) 0.099(3) 0.056(3) 0.066(2) 0.036(2) C52 0.0513(17) 0.070(2) 0.0548(18) 0.0167(16) 0.0334(15) 0.0121(15) Cu1 0.03045(16) 0.02792(16) 0.03372(16) -0.00341(12) 0.01429(12) -0.00345(11) Fe1 0.0528(3) 0.0404(2) 0.0332(2) -0.00234(17) 0.00486(18) 0.00588(18) N1 0.0353(11) 0.0283(11) 0.0395(11) -0.0016(9) 0.0151(9) -0.0040(8) N2 0.0306(10) 0.0294(10) 0.0335(10) -0.0025(9) 0.0140(9) -0.0003(8) O1 0.0361(9) 0.0330(9) 0.0338(9) -0.0019(7) 0.0135(7) -0.0077(7) P1 0.0291(3) 0.0279(3) 0.0345(3) -0.0011(3) 0.0138(3) -0.0004(2) P2 0.0300(3) 0.0288(3) 0.0329(3) -0.0036(3) 0.0159(3) -0.0020(2) S1 0.0676(5) 0.0444(4) 0.0702(5) -0.0105(4) 0.0340(4) -0.0230(4) _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 C1 C2 1.337(5) . ? C1 S1 1.697(4) . ? C1 H1 0.9400 . ? C2 C3 1.431(4) . ? C2 H2 0.9400 . ? C3 C4 1.365(4) . ? C3 H3 0.9400 . ? C4 C5 1.479(3) . ? C4 S1 1.715(3) . ? C5 O1 1.272(3) . ? C5 N1 1.318(3) . ? C6 N2 1.290(3) . ? C6 C7 1.438(4) . ? C6 H6 0.9400 . ? C7 C8 1.426(4) . ? C7 C11 1.433(4) . ? C7 Fe1 2.048(3) . ? C8 C9 1.415(4) . ? C8 Fe1 2.040(3) . ? C8 H8 0.9400 . ? C9 C10 1.414(5) . ? C9 Fe1 2.039(4) . ? C9 H9 0.9400 . ? C10 C11 1.419(5) . ? C10 Fe1 2.031(4) . ? C10 H10 0.9400 . ? C11 Fe1 2.025(3) . ? C11 H11 0.9400 . ? C12 C16 1.413(5) . ? C12 C13 1.417(6) . ? C12 Fe1 2.046(4) . ? C12 H12 0.9400 . ? C13 C14 1.402(7) . ? C13 Fe1 2.034(4) . ? C13 H13 0.9400 . ? C14 C15 1.402(5) . ? C14 Fe1 2.033(4) . ? C14 H14 0.9400 . ? C15 C16 1.404(5) . ? C15 Fe1 2.044(3) . ? C15 H15 0.9400 . ? C16 Fe1 2.047(3) . ? C16 H16 0.9400 . ? C17 C18 1.364(4) . ? C17 C22 1.398(4) . ? C17 P1 1.828(3) . ? C18 C19 1.383(4) . ? C18 H18 0.9400 . ? C19 C20 1.361(5) . ? C19 H19 0.9400 . ? C20 C21 1.371(5) . ? C20 H20 0.9400 . ? C21 C22 1.380(5) . ? C21 H21 0.9400 . ? C22 H22 0.9400 . ? C23 C24 1.383(4) . ? C23 C28 1.393(4) . ? C23 P1 1.828(3) . ? C24 C25 1.390(4) . ? C24 H24 0.9400 . ? C25 C26 1.372(5) . ? C25 H25 0.9400 . ? C26 C27 1.369(5) . ? C26 H26 0.9400 . ? C27 C28 1.382(4) . ? C27 H27 0.9400 . ? C28 H28 0.9400 . ? C29 C34 1.384(4) . ? C29 C30 1.389(4) . ? C29 P1 1.828(2) . ? C30 C31 1.388(4) . ? C30 H30 0.9400 . ? C31 C32 1.373(5) . ? C31 H31 0.9400 . ? C32 C33 1.368(5) . ? C32 H32 0.9400 . ? C33 C34 1.389(4) . ? C33 H33 0.9400 . ? C34 H34 0.9400 . ? C35 C36 1.381(3) . ? C35 C40 1.385(3) . ? C35 P2 1.826(3) . ? C36 C37 1.379(4) . ? C36 H36 0.9400 . ? C37 C38 1.380(5) . ? C37 H37 0.9400 . ? C38 C39 1.373(4) . ? C38 H38 0.9400 . ? C39 C40 1.377(4) . ? C39 H39 0.9400 . ? C40 H40 0.9400 . ? C41 C42 1.385(4) . ? C41 C46 1.386(4) . ? C41 P2 1.825(3) . ? C42 C43 1.380(4) . ? C42 H42 0.9400 . ? C43 C44 1.380(5) . ? C43 H43 0.9400 . ? C44 C45 1.365(5) . ? C44 H44 0.9400 . ? C45 C46 1.395(4) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C47 C48 1.376(4) . ? C47 C52 1.382(4) . ? C47 P2 1.822(2) . ? C48 C49 1.379(4) . ? C48 H48 0.9400 . ? C49 C50 1.341(6) . ? C49 H49 0.9400 . ? C50 C51 1.369(6) . ? C50 H50 0.9400 . ? C51 C52 1.402(5) . ? C51 H51 0.9400 . ? C52 H52 0.9400 . ? Cu1 N2 2.046(2) . ? Cu1 O1 2.1006(17) . ? Cu1 P1 2.2241(7) . ? Cu1 P2 2.2985(7) . ? N1 N2 1.409(3) . ? 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 C2 C1 S1 112.1(2) . . ? C2 C1 H1 124.0 . . ? S1 C1 H1 124.0 . . ? C1 C2 C3 113.1(3) . . ? C1 C2 H2 123.4 . . ? C3 C2 H2 123.4 . . ? C4 C3 C2 111.5(3) . . ? C4 C3 H3 124.2 . . ? C2 C3 H3 124.2 . . ? C3 C4 C5 126.3(2) . . ? C3 C4 S1 111.2(2) . . ? C5 C4 S1 122.6(2) . . ? O1 C5 N1 128.0(2) . . ? O1 C5 C4 117.3(2) . . ? N1 C5 C4 114.7(2) . . ? N2 C6 C7 124.4(2) . . ? N2 C6 H6 117.8 . . ? C7 C6 H6 117.8 . . ? C8 C7 C11 107.2(2) . . ? C8 C7 C6 128.4(2) . . ? C11 C7 C6 124.2(3) . . ? C8 C7 Fe1 69.27(16) . . ? C11 C7 Fe1 68.56(16) . . ? C6 C7 Fe1 123.97(18) . . ? C9 C8 C7 108.3(3) . . ? C9 C8 Fe1 69.67(18) . . ? C7 C8 Fe1 69.89(15) . . ? C9 C8 H8 125.8 . . ? C7 C8 H8 125.8 . . ? Fe1 C8 H8 126.2 . . ? C10 C9 C8 108.2(3) . . ? C10 C9 Fe1 69.4(2) . . ? C8 C9 Fe1 69.73(18) . . ? C10 C9 H9 125.9 . . ? C8 C9 H9 125.9 . . ? Fe1 C9 H9 126.6 . . ? C9 C10 C11 108.3(3) . . ? C9 C10 Fe1 70.0(2) . . ? C11 C10 Fe1 69.32(18) . . ? C9 C10 H10 125.9 . . ? C11 C10 H10 125.9 . . ? Fe1 C10 H10 126.4 . . ? C10 C11 C7 107.9(3) . . ? C10 C11 Fe1 69.72(19) . . ? C7 C11 Fe1 70.26(16) . . ? C10 C11 H11 126.0 . . ? C7 C11 H11 126.0 . . ? Fe1 C11 H11 125.6 . . ? C16 C12 C13 107.8(4) . . ? C16 C12 Fe1 69.9(2) . . ? C13 C12 Fe1 69.2(2) . . ? C16 C12 H12 126.1 . . ? C13 C12 H12 126.1 . . ? Fe1 C12 H12 126.4 . . ? C14 C13 C12 107.9(3) . . ? C14 C13 Fe1 69.8(2) . . ? C12 C13 Fe1 70.1(2) . . ? C14 C13 H13 126.1 . . ? C12 C13 H13 126.1 . . ? Fe1 C13 H13 125.6 . . ? C15 C14 C13 108.1(4) . . ? C15 C14 Fe1 70.3(2) . . ? C13 C14 Fe1 69.9(2) . . ? C15 C14 H14 126.0 . . ? C13 C14 H14 126.0 . . ? Fe1 C14 H14 125.4 . . ? C14 C15 C16 108.7(4) . . ? C14 C15 Fe1 69.47(19) . . ? C16 C15 Fe1 70.06(18) . . ? C14 C15 H15 125.6 . . ? C16 C15 H15 125.6 . . ? Fe1 C15 H15 126.4 . . ? C15 C16 C12 107.5(3) . . ? C15 C16 Fe1 69.8(2) . . ? C12 C16 Fe1 69.75(19) . . ? C15 C16 H16 126.3 . . ? C12 C16 H16 126.3 . . ? Fe1 C16 H16 125.8 . . ? C18 C17 C22 118.5(3) . . ? C18 C17 P1 118.8(2) . . ? C22 C17 P1 122.6(2) . . ? C17 C18 C19 121.6(3) . . ? C17 C18 H18 119.2 . . ? C19 C18 H18 119.2 . . ? C20 C19 C18 119.4(3) . . ? C20 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? C19 C20 C21 120.2(3) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C22 120.6(3) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C21 C22 C17 119.5(3) . . ? C21 C22 H22 120.3 . . ? C17 C22 H22 120.3 . . ? C24 C23 C28 118.7(2) . . ? C24 C23 P1 118.53(19) . . ? C28 C23 P1 122.8(2) . . ? C23 C24 C25 120.4(3) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C26 C25 C24 120.3(3) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C27 C26 C25 119.8(3) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 120.6(3) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C27 C28 C23 120.3(3) . . ? C27 C28 H28 119.9 . . ? C23 C28 H28 119.9 . . ? C34 C29 C30 118.8(2) . . ? C34 C29 P1 120.7(2) . . ? C30 C29 P1 120.1(2) . . ? C31 C30 C29 120.7(3) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C32 C31 C30 120.1(3) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C33 C32 C31 119.5(3) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 121.2(3) . . ? C32 C33 H33 119.4 . . ? C34 C33 H33 119.4 . . ? C29 C34 C33 119.8(3) . . ? C29 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C36 C35 C40 118.3(2) . . ? C36 C35 P2 123.49(19) . . ? C40 C35 P2 118.25(19) . . ? C37 C36 C35 120.7(3) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C36 C37 C38 120.4(3) . . ? C36 C37 H37 119.8 . . ? C38 C37 H37 119.8 . . ? C39 C38 C37 119.3(3) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? C38 C39 C40 120.2(3) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C39 C40 C35 121.0(3) . . ? C39 C40 H40 119.5 . . ? C35 C40 H40 119.5 . . ? C42 C41 C46 119.2(2) . . ? C42 C41 P2 117.4(2) . . ? C46 C41 P2 123.4(2) . . ? C43 C42 C41 120.7(3) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 119.9(3) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0(3) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.5(3) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C41 C46 C45 119.7(3) . . ? C41 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C48 C47 C52 119.2(3) . . ? C48 C47 P2 117.7(2) . . ? C52 C47 P2 123.2(2) . . ? C47 C48 C49 120.8(3) . . ? C47 C48 H48 119.6 . . ? C49 C48 H48 119.6 . . ? C50 C49 C48 120.6(4) . . ? C50 C49 H49 119.7 . . ? C48 C49 H49 119.7 . . ? C49 C50 C51 120.0(3) . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C50 C51 C52 120.6(4) . . ? C50 C51 H51 119.7 . . ? C52 C51 H51 119.7 . . ? C47 C52 C51 118.8(3) . . ? C47 C52 H52 120.6 . . ? C51 C52 H52 120.6 . . ? N2 Cu1 O1 78.84(7) . . ? N2 Cu1 P1 125.30(6) . . ? O1 Cu1 P1 117.34(5) . . ? N2 Cu1 P2 115.29(6) . . ? O1 Cu1 P2 94.25(5) . . ? P1 Cu1 P2 114.91(3) . . ? C11 Fe1 C10 40.96(13) . . ? C11 Fe1 C14 164.40(17) . . ? C10 Fe1 C14 126.5(2) . . ? C11 Fe1 C13 153.72(18) . . ? C10 Fe1 C13 164.44(19) . . ? C14 Fe1 C13 40.34(19) . . ? C11 Fe1 C9 68.79(14) . . ? C10 Fe1 C9 40.65(14) . . ? C14 Fe1 C9 107.38(18) . . ? C13 Fe1 C9 127.33(17) . . ? C11 Fe1 C8 68.97(12) . . ? C10 Fe1 C8 68.54(13) . . ? C14 Fe1 C8 118.65(14) . . ? C13 Fe1 C8 108.52(13) . . ? C9 Fe1 C8 40.60(12) . . ? C11 Fe1 C15 127.06(14) . . ? C10 Fe1 C15 107.38(16) . . ? C14 Fe1 C15 40.22(14) . . ? C13 Fe1 C15 67.63(17) . . ? C9 Fe1 C15 118.20(16) . . ? C8 Fe1 C15 152.11(14) . . ? C11 Fe1 C12 119.33(15) . . ? C10 Fe1 C12 152.79(15) . . ? C14 Fe1 C12 67.9(2) . . ? C13 Fe1 C12 40.66(16) . . ? C9 Fe1 C12 165.90(15) . . ? C8 Fe1 C12 128.73(13) . . ? C15 Fe1 C12 67.49(17) . . ? C11 Fe1 C16 107.81(13) . . ? C10 Fe1 C16 118.25(15) . . ? C14 Fe1 C16 67.97(15) . . ? C13 Fe1 C16 68.19(15) . . ? C9 Fe1 C16 151.79(15) . . ? C8 Fe1 C16 166.49(14) . . ? C15 Fe1 C16 40.16(15) . . ? C12 Fe1 C16 40.39(15) . . ? C11 Fe1 C7 41.18(11) . . ? C10 Fe1 C7 68.86(12) . . ? C14 Fe1 C7 153.03(14) . . ? C13 Fe1 C7 119.63(15) . . ? C9 Fe1 C7 68.61(12) . . ? C8 Fe1 C7 40.85(11) . . ? C15 Fe1 C7 165.63(13) . . ? C12 Fe1 C7 109.11(14) . . ? C16 Fe1 C7 128.29(13) . . ? C5 N1 N2 111.46(19) . . ? C6 N2 N1 112.7(2) . . ? C6 N2 Cu1 133.95(18) . . ? N1 N2 Cu1 113.25(14) . . ? C5 O1 Cu1 108.37(15) . . ? C17 P1 C23 102.60(11) . . ? C17 P1 C29 103.28(12) . . ? C23 P1 C29 103.81(12) . . ? C17 P1 Cu1 118.76(9) . . ? C23 P1 Cu1 114.20(8) . . ? C29 P1 Cu1 112.48(8) . . ? C47 P2 C41 103.26(12) . . ? C47 P2 C35 103.28(11) . . ? C41 P2 C35 102.89(11) . . ? C47 P2 Cu1 108.61(8) . . ? C41 P2 Cu1 111.03(8) . . ? C35 P2 Cu1 125.49(8) . . ? C1 S1 C4 92.11(16) . . ? 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 S1 C1 C2 C3 -0.9(4) . . . . ? C1 C2 C3 C4 -0.1(4) . . . . ? C2 C3 C4 C5 -178.6(3) . . . . ? C2 C3 C4 S1 1.1(3) . . . . ? C3 C4 C5 O1 24.9(4) . . . . ? S1 C4 C5 O1 -154.80(19) . . . . ? C3 C4 C5 N1 -154.3(3) . . . . ? S1 C4 C5 N1 26.0(3) . . . . ? N2 C6 C7 C8 -13.1(4) . . . . ? N2 C6 C7 C11 171.8(3) . . . . ? N2 C6 C7 Fe1 -102.5(3) . . . . ? C11 C7 C8 C9 -1.0(3) . . . . ? C6 C7 C8 C9 -176.8(3) . . . . ? Fe1 C7 C8 C9 -59.3(2) . . . . ? C11 C7 C8 Fe1 58.23(19) . . . . ? C6 C7 C8 Fe1 -117.5(3) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? Fe1 C8 C9 C10 -58.8(3) . . . . ? C7 C8 C9 Fe1 59.4(2) . . . . ? C8 C9 C10 C11 0.1(4) . . . . ? Fe1 C9 C10 C11 -58.9(2) . . . . ? C8 C9 C10 Fe1 59.1(2) . . . . ? C9 C10 C11 C7 -0.8(4) . . . . ? Fe1 C10 C11 C7 -60.1(2) . . . . ? C9 C10 C11 Fe1 59.3(3) . . . . ? C8 C7 C11 C10 1.1(3) . . . . ? C6 C7 C11 C10 177.1(3) . . . . ? Fe1 C7 C11 C10 59.8(2) . . . . ? C8 C7 C11 Fe1 -58.67(19) . . . . ? C6 C7 C11 Fe1 117.3(3) . . . . ? C16 C12 C13 C14 0.5(4) . . . . ? Fe1 C12 C13 C14 59.8(3) . . . . ? C16 C12 C13 Fe1 -59.4(2) . . . . ? C12 C13 C14 C15 0.1(4) . . . . ? Fe1 C13 C14 C15 60.2(3) . . . . ? C12 C13 C14 Fe1 -60.1(2) . . . . ? C13 C14 C15 C16 -0.7(5) . . . . ? Fe1 C14 C15 C16 59.2(3) . . . . ? C13 C14 C15 Fe1 -59.9(3) . . . . ? C14 C15 C16 C12 1.0(4) . . . . ? Fe1 C15 C16 C12 59.8(2) . . . . ? C14 C15 C16 Fe1 -58.9(3) . . . . ? C13 C12 C16 C15 -0.9(4) . . . . ? Fe1 C12 C16 C15 -59.9(3) . . . . ? C13 C12 C16 Fe1 59.0(2) . . . . ? C22 C17 C18 C19 4.3(5) . . . . ? P1 C17 C18 C19 -175.6(3) . . . . ? C17 C18 C19 C20 -1.3(6) . . . . ? C18 C19 C20 C21 -2.0(6) . . . . ? C19 C20 C21 C22 2.4(6) . . . . ? C20 C21 C22 C17 0.6(6) . . . . ? C18 C17 C22 C21 -3.9(5) . . . . ? P1 C17 C22 C21 176.0(3) . . . . ? C28 C23 C24 C25 -0.6(4) . . . . ? P1 C23 C24 C25 178.2(2) . . . . ? C23 C24 C25 C26 0.5(5) . . . . ? C24 C25 C26 C27 -0.5(5) . . . . ? C25 C26 C27 C28 0.6(5) . . . . ? C26 C27 C28 C23 -0.7(5) . . . . ? C24 C23 C28 C27 0.7(4) . . . . ? P1 C23 C28 C27 -178.1(2) . . . . ? C34 C29 C30 C31 0.6(4) . . . . ? P1 C29 C30 C31 173.3(2) . . . . ? C29 C30 C31 C32 -0.1(4) . . . . ? C30 C31 C32 C33 0.2(4) . . . . ? C31 C32 C33 C34 -0.8(4) . . . . ? C30 C29 C34 C33 -1.1(4) . . . . ? P1 C29 C34 C33 -173.8(2) . . . . ? C32 C33 C34 C29 1.3(4) . . . . ? C40 C35 C36 C37 1.2(4) . . . . ? P2 C35 C36 C37 -179.0(2) . . . . ? C35 C36 C37 C38 -0.5(5) . . . . ? C36 C37 C38 C39 -1.1(5) . . . . ? C37 C38 C39 C40 2.1(6) . . . . ? C38 C39 C40 C35 -1.5(5) . . . . ? C36 C35 C40 C39 -0.2(4) . . . . ? P2 C35 C40 C39 180.0(2) . . . . ? C46 C41 C42 C43 0.1(4) . . . . ? P2 C41 C42 C43 177.3(2) . . . . ? C41 C42 C43 C44 -0.7(5) . . . . ? C42 C43 C44 C45 1.0(5) . . . . ? C43 C44 C45 C46 -0.8(5) . . . . ? C42 C41 C46 C45 0.1(4) . . . . ? P2 C41 C46 C45 -176.9(2) . . . . ? C44 C45 C46 C41 0.3(4) . . . . ? C52 C47 C48 C49 0.2(4) . . . . ? P2 C47 C48 C49 179.6(2) . . . . ? C47 C48 C49 C50 1.0(5) . . . . ? C48 C49 C50 C51 -2.0(6) . . . . ? C49 C50 C51 C52 1.8(6) . . . . ? C48 C47 C52 C51 -0.4(4) . . . . ? P2 C47 C52 C51 -179.7(2) . . . . ? C50 C51 C52 C47 -0.6(5) . . . . ? C7 C11 Fe1 C10 118.8(3) . . . . ? C10 C11 Fe1 C14 41.1(7) . . . . ? C7 C11 Fe1 C14 159.9(6) . . . . ? C10 C11 Fe1 C13 -170.5(3) . . . . ? C7 C11 Fe1 C13 -51.7(4) . . . . ? C10 C11 Fe1 C9 -37.4(2) . . . . ? C7 C11 Fe1 C9 81.35(19) . . . . ? C10 C11 Fe1 C8 -81.1(2) . . . . ? C7 C11 Fe1 C8 37.68(17) . . . . ? C10 C11 Fe1 C15 72.6(3) . . . . ? C7 C11 Fe1 C15 -168.6(2) . . . . ? C10 C11 Fe1 C12 155.4(2) . . . . ? C7 C11 Fe1 C12 -85.9(2) . . . . ? C10 C11 Fe1 C16 112.8(2) . . . . ? C7 C11 Fe1 C16 -128.40(19) . . . . ? C10 C11 Fe1 C7 -118.8(3) . . . . ? C9 C10 Fe1 C11 -119.6(3) . . . . ? C9 C10 Fe1 C14 73.1(2) . . . . ? C11 C10 Fe1 C14 -167.29(19) . . . . ? C9 C10 Fe1 C13 44.6(6) . . . . ? C11 C10 Fe1 C13 164.2(5) . . . . ? C11 C10 Fe1 C9 119.6(3) . . . . ? C9 C10 Fe1 C8 -37.40(19) . . . . ? C11 C10 Fe1 C8 82.2(2) . . . . ? C9 C10 Fe1 C15 113.3(2) . . . . ? C11 C10 Fe1 C15 -127.1(2) . . . . ? C9 C10 Fe1 C12 -172.3(3) . . . . ? C11 C10 Fe1 C12 -52.7(4) . . . . ? C9 C10 Fe1 C16 155.5(2) . . . . ? C11 C10 Fe1 C16 -84.9(2) . . . . ? C9 C10 Fe1 C7 -81.4(2) . . . . ? C11 C10 Fe1 C7 38.23(18) . . . . ? C15 C14 Fe1 C11 40.2(8) . . . . ? C13 C14 Fe1 C11 159.0(5) . . . . ? C15 C14 Fe1 C10 72.6(3) . . . . ? C13 C14 Fe1 C10 -168.6(2) . . . . ? C15 C14 Fe1 C13 -118.8(4) . . . . ? C15 C14 Fe1 C9 113.4(3) . . . . ? C13 C14 Fe1 C9 -127.8(2) . . . . ? C15 C14 Fe1 C8 156.0(3) . . . . ? C13 C14 Fe1 C8 -85.2(3) . . . . ? C13 C14 Fe1 C15 118.8(4) . . . . ? C15 C14 Fe1 C12 -80.8(3) . . . . ? C13 C14 Fe1 C12 38.1(2) . . . . ? C15 C14 Fe1 C16 -37.0(3) . . . . ? C13 C14 Fe1 C16 81.8(3) . . . . ? C15 C14 Fe1 C7 -169.8(3) . . . . ? C13 C14 Fe1 C7 -50.9(5) . . . . ? C14 C13 Fe1 C11 -167.4(3) . . . . ? C12 C13 Fe1 C11 -48.7(4) . . . . ? C14 C13 Fe1 C10 36.4(6) . . . . ? C12 C13 Fe1 C10 155.1(5) . . . . ? C12 C13 Fe1 C14 118.7(3) . . . . ? C14 C13 Fe1 C9 71.5(3) . . . . ? C12 C13 Fe1 C9 -169.8(2) . . . . ? C14 C13 Fe1 C8 112.8(2) . . . . ? C12 C13 Fe1 C8 -128.5(2) . . . . ? C14 C13 Fe1 C15 -37.7(2) . . . . ? C12 C13 Fe1 C15 81.0(2) . . . . ? C14 C13 Fe1 C12 -118.7(3) . . . . ? C14 C13 Fe1 C16 -81.2(2) . . . . ? C12 C13 Fe1 C16 37.5(2) . . . . ? C14 C13 Fe1 C7 156.1(2) . . . . ? C12 C13 Fe1 C7 -85.2(2) . . . . ? C10 C9 Fe1 C11 37.7(2) . . . . ? C8 C9 Fe1 C11 -82.0(2) . . . . ? C8 C9 Fe1 C10 -119.7(3) . . . . ? C10 C9 Fe1 C14 -126.3(2) . . . . ? C8 C9 Fe1 C14 114.0(2) . . . . ? C10 C9 Fe1 C13 -166.3(2) . . . . ? C8 C9 Fe1 C13 74.0(3) . . . . ? C10 C9 Fe1 C8 119.7(3) . . . . ? C10 C9 Fe1 C15 -84.0(2) . . . . ? C8 C9 Fe1 C15 156.27(19) . . . . ? C10 C9 Fe1 C12 165.4(6) . . . . ? C8 C9 Fe1 C12 45.7(7) . . . . ? C10 C9 Fe1 C16 -50.6(4) . . . . ? C8 C9 Fe1 C16 -170.3(3) . . . . ? C10 C9 Fe1 C7 82.0(2) . . . . ? C8 C9 Fe1 C7 -37.68(18) . . . . ? C9 C8 Fe1 C11 81.5(2) . . . . ? C7 C8 Fe1 C11 -37.98(16) . . . . ? C9 C8 Fe1 C10 37.4(2) . . . . ? C7 C8 Fe1 C10 -82.08(19) . . . . ? C9 C8 Fe1 C14 -83.4(3) . . . . ? C7 C8 Fe1 C14 157.0(2) . . . . ? C9 C8 Fe1 C13 -126.3(2) . . . . ? C7 C8 Fe1 C13 114.2(2) . . . . ? C7 C8 Fe1 C9 -119.5(3) . . . . ? C9 C8 Fe1 C15 -49.3(4) . . . . ? C7 C8 Fe1 C15 -168.8(3) . . . . ? C9 C8 Fe1 C12 -167.1(2) . . . . ? C7 C8 Fe1 C12 73.4(2) . . . . ? C9 C8 Fe1 C16 160.2(5) . . . . ? C7 C8 Fe1 C16 40.6(6) . . . . ? C9 C8 Fe1 C7 119.5(3) . . . . ? C14 C15 Fe1 C11 -167.4(3) . . . . ? C16 C15 Fe1 C11 72.5(3) . . . . ? C14 C15 Fe1 C10 -126.5(3) . . . . ? C16 C15 Fe1 C10 113.5(2) . . . . ? C16 C15 Fe1 C14 -120.1(4) . . . . ? C14 C15 Fe1 C13 37.8(3) . . . . ? C16 C15 Fe1 C13 -82.2(3) . . . . ? C14 C15 Fe1 C9 -83.7(3) . . . . ? C16 C15 Fe1 C9 156.2(2) . . . . ? C14 C15 Fe1 C8 -49.7(5) . . . . ? C16 C15 Fe1 C8 -169.7(3) . . . . ? C14 C15 Fe1 C12 82.0(3) . . . . ? C16 C15 Fe1 C12 -38.1(2) . . . . ? C14 C15 Fe1 C16 120.1(4) . . . . ? C14 C15 Fe1 C7 161.0(6) . . . . ? C16 C15 Fe1 C7 41.0(8) . . . . ? C16 C12 Fe1 C11 -83.2(2) . . . . ? C13 C12 Fe1 C11 157.6(2) . . . . ? C16 C12 Fe1 C10 -46.5(4) . . . . ? C13 C12 Fe1 C10 -165.7(3) . . . . ? C16 C12 Fe1 C14 81.5(2) . . . . ? C13 C12 Fe1 C14 -37.8(2) . . . . ? C16 C12 Fe1 C13 119.2(3) . . . . ? C16 C12 Fe1 C9 154.6(6) . . . . ? C13 C12 Fe1 C9 35.4(7) . . . . ? C16 C12 Fe1 C8 -168.76(19) . . . . ? C13 C12 Fe1 C8 72.0(3) . . . . ? C16 C12 Fe1 C15 37.9(2) . . . . ? C13 C12 Fe1 C15 -81.4(3) . . . . ? C13 C12 Fe1 C16 -119.2(3) . . . . ? C16 C12 Fe1 C7 -127.2(2) . . . . ? C13 C12 Fe1 C7 113.6(2) . . . . ? C15 C16 Fe1 C11 -126.9(2) . . . . ? C12 C16 Fe1 C11 114.6(2) . . . . ? C15 C16 Fe1 C10 -83.6(3) . . . . ? C12 C16 Fe1 C10 157.9(2) . . . . ? C15 C16 Fe1 C14 37.1(3) . . . . ? C12 C16 Fe1 C14 -81.4(3) . . . . ? C15 C16 Fe1 C13 80.7(3) . . . . ? C12 C16 Fe1 C13 -37.8(3) . . . . ? C15 C16 Fe1 C9 -48.8(4) . . . . ? C12 C16 Fe1 C9 -167.2(3) . . . . ? C15 C16 Fe1 C8 159.1(5) . . . . ? C12 C16 Fe1 C8 40.6(7) . . . . ? C12 C16 Fe1 C15 -118.5(3) . . . . ? C15 C16 Fe1 C12 118.5(3) . . . . ? C15 C16 Fe1 C7 -168.0(2) . . . . ? C12 C16 Fe1 C7 73.5(3) . . . . ? C8 C7 Fe1 C11 119.3(2) . . . . ? C6 C7 Fe1 C11 -117.6(3) . . . . ? C8 C7 Fe1 C10 81.23(19) . . . . ? C11 C7 Fe1 C10 -38.03(19) . . . . ? C6 C7 Fe1 C10 -155.7(3) . . . . ? C8 C7 Fe1 C14 -49.0(4) . . . . ? C11 C7 Fe1 C14 -168.2(4) . . . . ? C6 C7 Fe1 C14 74.1(5) . . . . ? C8 C7 Fe1 C13 -84.3(2) . . . . ? C11 C7 Fe1 C13 156.4(2) . . . . ? C6 C7 Fe1 C13 38.8(3) . . . . ? C8 C7 Fe1 C9 37.46(18) . . . . ? C11 C7 Fe1 C9 -81.8(2) . . . . ? C6 C7 Fe1 C9 160.6(3) . . . . ? C11 C7 Fe1 C8 -119.3(2) . . . . ? C6 C7 Fe1 C8 123.1(3) . . . . ? C8 C7 Fe1 C15 158.6(6) . . . . ? C11 C7 Fe1 C15 39.3(7) . . . . ? C6 C7 Fe1 C15 -78.3(7) . . . . ? C8 C7 Fe1 C12 -127.71(18) . . . . ? C11 C7 Fe1 C12 113.0(2) . . . . ? C6 C7 Fe1 C12 -4.6(3) . . . . ? C8 C7 Fe1 C16 -168.82(19) . . . . ? C11 C7 Fe1 C16 71.9(2) . . . . ? C6 C7 Fe1 C16 -45.7(3) . . . . ? O1 C5 N1 N2 -1.2(3) . . . . ? C4 C5 N1 N2 177.97(19) . . . . ? C7 C6 N2 N1 176.6(2) . . . . ? C7 C6 N2 Cu1 1.2(4) . . . . ? C5 N1 N2 C6 -178.2(2) . . . . ? C5 N1 N2 Cu1 -1.9(2) . . . . ? O1 Cu1 N2 C6 178.0(2) . . . . ? P1 Cu1 N2 C6 -66.3(2) . . . . ? P2 Cu1 N2 C6 88.6(2) . . . . ? O1 Cu1 N2 N1 2.65(14) . . . . ? P1 Cu1 N2 N1 118.36(13) . . . . ? P2 Cu1 N2 N1 -86.80(15) . . . . ? N1 C5 O1 Cu1 3.3(3) . . . . ? C4 C5 O1 Cu1 -175.76(16) . . . . ? N2 Cu1 O1 C5 -3.00(15) . . . . ? P1 Cu1 O1 C5 -127.12(14) . . . . ? P2 Cu1 O1 C5 111.96(15) . . . . ? C18 C17 P1 C23 112.2(2) . . . . ? C22 C17 P1 C23 -67.7(3) . . . . ? C18 C17 P1 C29 -140.1(2) . . . . ? C22 C17 P1 C29 40.0(3) . . . . ? C18 C17 P1 Cu1 -14.8(3) . . . . ? C22 C17 P1 Cu1 165.3(2) . . . . ? C24 C23 P1 C17 -108.8(2) . . . . ? C28 C23 P1 C17 69.9(3) . . . . ? C24 C23 P1 C29 143.9(2) . . . . ? C28 C23 P1 C29 -37.4(3) . . . . ? C24 C23 P1 Cu1 21.0(2) . . . . ? C28 C23 P1 Cu1 -160.3(2) . . . . ? C34 C29 P1 C17 -147.8(2) . . . . ? C30 C29 P1 C17 39.6(2) . . . . ? C34 C29 P1 C23 -41.0(2) . . . . ? C30 C29 P1 C23 146.4(2) . . . . ? C34 C29 P1 Cu1 82.9(2) . . . . ? C30 C29 P1 Cu1 -89.7(2) . . . . ? N2 Cu1 P1 C17 4.86(12) . . . . ? O1 Cu1 P1 C17 100.54(11) . . . . ? P2 Cu1 P1 C17 -150.07(10) . . . . ? N2 Cu1 P1 C23 -116.43(11) . . . . ? O1 Cu1 P1 C23 -20.76(11) . . . . ? P2 Cu1 P1 C23 88.64(9) . . . . ? N2 Cu1 P1 C29 125.58(12) . . . . ? O1 Cu1 P1 C29 -138.74(11) . . . . ? P2 Cu1 P1 C29 -29.35(10) . . . . ? C48 C47 P2 C41 -163.5(2) . . . . ? C52 C47 P2 C41 15.8(3) . . . . ? C48 C47 P2 C35 89.6(2) . . . . ? C52 C47 P2 C35 -91.1(2) . . . . ? C48 C47 P2 Cu1 -45.6(2) . . . . ? C52 C47 P2 Cu1 133.7(2) . . . . ? C42 C41 P2 C47 76.4(2) . . . . ? C46 C41 P2 C47 -106.5(2) . . . . ? C42 C41 P2 C35 -176.4(2) . . . . ? C46 C41 P2 C35 0.7(2) . . . . ? C42 C41 P2 Cu1 -39.8(2) . . . . ? C46 C41 P2 Cu1 137.3(2) . . . . ? C36 C35 P2 C47 19.0(2) . . . . ? C40 C35 P2 C47 -161.2(2) . . . . ? C36 C35 P2 C41 -88.2(2) . . . . ? C40 C35 P2 C41 91.6(2) . . . . ? C36 C35 P2 Cu1 143.78(19) . . . . ? C40 C35 P2 Cu1 -36.4(2) . . . . ? N2 Cu1 P2 C47 38.64(11) . . . . ? O1 Cu1 P2 C47 -41.02(10) . . . . ? P1 Cu1 P2 C47 -163.85(9) . . . . ? N2 Cu1 P2 C41 151.52(11) . . . . ? O1 Cu1 P2 C41 71.87(10) . . . . ? P1 Cu1 P2 C41 -50.97(9) . . . . ? N2 Cu1 P2 C35 -83.89(11) . . . . ? O1 Cu1 P2 C35 -163.54(10) . . . . ? P1 Cu1 P2 C35 73.62(10) . . . . ? C2 C1 S1 C4 1.4(3) . . . . ? C3 C4 S1 C1 -1.4(2) . . . . ? C5 C4 S1 C1 178.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.474 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.065