# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- complex 5.cif' #============================================================================== # 1. SUBMISSION DETAILS #============================================================================== _publ_contact_author_name 'Dr. Marie-Pierre Santoni' _publ_contact_author_address ; Uppsala University Department of Photochemistry and Molecular Science P.O. Box 523 Uppsala, Sweden, S-75120 ; _publ_contact_author_phone '+46 18 471 3660' _publ_contact_author_fax '+46 (18) 471 6844' _publ_contact_author_email 'marie pierre.santoni@fotomol.uu.se' _publ_requested_category FO _publ_requested_coeditor_name ; 'to be determined' ; _publ_contact_letter ; Please consider this CIF submission for publication in the requested journal. All authors have seen and approved of this submission. The CIF has passed the Chester CHECKCIF routines and gives a satisfactory PRINTCIF file. When I hear back from you by e-mail with the reference number for this structure I will proceed in the publication process. I will ftp the Artwork and Structure Factor Listing to you (as Postscript and ASCII files respectively). M.-P. Santoni ; #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) #============================================================================== _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST #============================================================================== _publ_section_title ; Short title of the article ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'aryline Beyler' ; Uppsala University Department of Photochemistry and Molecular Science P.O. Box 523 Uppsala, Sweden, S-75120 ; 'Salah Ezzaher' ; Uppsala University Department of Photochemistry and Molecular Science P.O. Box 523 Uppsala, Sweden, S-75120 ; 'Michael Karnahl' ; Uppsala University Department of Photochemistry and Molecular Science P.O. Box 523 Uppsala, Sweden, S-75120 ; 'Marie-Pierre Santoni' '' 'Reiner Lomoth' '' 'Sascha Ott' '' #============================================================================== # 4. TEXT #============================================================================== _publ_section_abstract ; Here should be written a short abstract ; _publ_section_comment ; Here should be written the text of the article ; _publ_section_exptl_prep ; Small details about the preparation of the compound. ; _publ_section_exptl_refinement ; The structure was solved by direct method with ShelxS-97. All non-H atoms were refined by full-matrix least-squares with anisotropic displacement parameters while hydrogen atoms were placed in idealized position. ; _publ_section_references ; Allen, F. H. & Kennard, O. (1993). Chem. Des. Autom. News., 8, 31-37. Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C. Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. APEX2 (1) ; Bruker Molecular Analysis Research Tool. Bruker AXS Inc., Madison, WI 53719-1173. Beurskens, P. T., Admiraal, G., Beurskens, G., Bosman, W. P., Garc\'ia-Granda, S., Gould, R. O., Smits, J. M. M. & Smykalla, C. (1999) The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J. L. de & Duisenberg, A. J. M. (1984). Acta Cryst. A40, C-410. Boeyens, J. C. A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package for Single Crystal Structure Determination. Bruker AXS Inc., Madison, USA. Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, USA. Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool, Bruker AXS Inc., Madison, USA. Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Farrugia, L. J., (1997). ORTEP3 for Window, J. Appl. Cryst. 30, 565. Farrugia, L. J., (1999). WINGX, J. App. Cryst. 32, 837-838. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Flack, H. D. and Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A. L. (1984). Acta Cryst. A40, 165-166. Maris, T. (2004). UdMX, University of Montr\'eal, Montr\'eal, QC, Canada. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. Nonius (1998). Collect Software, Nonius B.V., Delft, The Netherlands. North, A. C. T., Phillips, D. C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. SAINT () Release V7.68A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G.M. (1996). SADABS, Bruker Area Detector Absorption Corrections. Bruker AXS Inc., Madison, WI 53719-1173. Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELXTL (2001) version 6.12; Bruker Analytical X-ray Systems Inc., Madison, WI 53719-1173. Spek, A. L. (1987). Acta Cryst. C43, 1233-1235. Spek, A. L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A. L. (1990). Acta Cryst. A46, C-34. Spek, A. L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A. L. (1997). HELENA, Program for Data Reduction, Utrecht University, The Netherlands. Spek, A. L. (2000). PLATON, Molecular Geometry Program, 2000 version. University of Utrecht, Utrecht, Holland. Spek, A.L. (2008). PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. Watkin, D. J., Prout, C. K., Carruthers, J. R., Betteridge, P.W. & Cooper R.I. (2001). CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D. J., Prout, C. K., Pearce, L. J. (1996). CAMERON, Chemical Crystallography Laboratory, University of Oxford, Oxford. Watkin, D. J., Prout, C. K., Lilley, P.M.deQ. (1994). RC93, Chemical Crystallography Laboratory, University of Oxford, Oxford. Wilson, A. J. C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. XPREP (1997). Release 5.10. X-ray data Preparation and Reciprocal space Exploration Program. Bruker AXS Inc., Madison, USA. XPREP (2008) Version 2008/2; X-ray data Preparation and Reciprocal space Exploration Program. Bruker AXS Inc., Madison, WI 53719-1173. ; _publ_section_figure_captions ; Fig 1 Ortep view of the title compound. Thermal ellipsoids are shown at 30% probability levels. ; _publ_section_table_legends ; Table 1. Selected geometric parameters (\%A, \%) for the title compound. ; _publ_section_acknowledgements ; 'to be determined' ; # ======================================================== # STRUCTURAL DATA # ======================================================== data_smp16 _database_code_depnum_ccdc_archive 'CCDC 811891' #TrackingRef '- complex 5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H41 Fe N O3 P2 S2' _chemical_formula_sum 'C39 H41 Fe N O3 P2 S2' _chemical_formula_weight 753.64 _chemical_compound_source 'Synthesized by the authors. See text' 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' 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' Fe Fe 0.3463 0.8444 '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 _symmetry_space_group_name_hall '-P 2ybc' 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 16.8541(8) _cell_length_b 21.4065(10) _cell_length_c 20.3977(10) _cell_angle_alpha 90 _cell_angle_beta 95.761(1) _cell_angle_gamma 90 _cell_volume 7322.1(6) _cell_formula_units_Z 8 _cell_measurement_temperature 100 _cell_measurement_reflns_used 10286 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 29.63 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.367 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3152 _exptl_absorpt_coefficient_mu 0.652 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.8580 _exptl_absorpt_correction_T_max 0.9369 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 10.0 degree scan in 33 frames over three different parts of the reciprocal space (99 frames total). Due to geometrical constraints of the instrument and the use of copper radiation, we obtain consistently a data completeness lower than 100% in dependence of the crystal system and the orientation of the mounted crystal, even with appropriate data collection routines. Typical values for data completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98% for all other crystal systems. ; _vrf_PLAT029_smp16 ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.95 RESPONSE: Due to geometrical constraints of the instrument and the use of copper radiation, we obtain consistently a data completeness lower than 100% in dependence of the crystal system and the orientation of the mounted crystal, even with appropriate data collection routines. Typical values for data completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98% for all other crystal systems. ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'X-ray Sealed tube' _diffrn_radiation_monochromator Graphite _diffrn_measurement_device_type 'Bruker Microstar' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 139249 _diffrn_reflns_av_R_equivalents 0.102 _diffrn_reflns_av_sigmaI/netI 0.1406 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 31.16 _reflns_number_total 22443 _reflns_number_gt 11221 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker AXS, 1)' _computing_cell_refinement 'SAINT V7.68A(Bruker AXS, )' _computing_data_reduction 'SAINT V7.68A(Bruker AXS, )' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL v6.12 (Bruker AXS, 2001)' _computing_publication_material 'UdMX (Maris, 2004)' _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^)+(0.0172P)^2^] 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 22443 _refine_ls_number_parameters 869 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1040 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0704 _refine_ls_wR_factor_gt 0.0579 _refine_ls_goodness_of_fit_ref 0.796 _refine_ls_restrained_S_all 0.796 _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 0.073058(18) 0.152803(14) 0.856767(15) 0.01815(7) Uani 1 1 d . . . P1 P -0.05442(3) 0.14953(3) 0.81936(3) 0.01791(12) Uani 1 1 d . . . P2 P 0.09653(3) 0.07438(3) 0.79076(3) 0.01838(13) Uani 1 1 d . . . S1 S 0.03742(3) 0.19774(3) 0.94552(3) 0.02451(13) Uani 1 1 d . . . S2 S 0.19035(3) 0.13388(3) 0.90901(3) 0.02159(13) Uani 1 1 d . . . N1 N -0.04438(10) 0.07971(8) 0.70648(8) 0.0180(4) Uani 1 1 d . . . O1 O 0.10863(9) 0.25023(7) 0.76675(8) 0.0315(4) Uani 1 1 d . . . O2 O -0.13347(8) 0.14979(7) 0.58424(7) 0.0224(3) Uani 1 1 d . . . O3 O -0.07082(8) 0.07352(7) 0.52413(7) 0.0254(4) Uani 1 1 d . . . C1 C 0.09312(12) 0.20979(10) 0.80186(11) 0.0223(5) Uani 1 1 d . . . C2 C 0.12182(13) 0.19827(10) 1.00249(10) 0.0213(5) Uani 1 1 d . . . C3 C 0.12184(14) 0.22623(10) 1.06504(11) 0.0263(5) Uani 1 1 d . . . H3 H 0.0746 0.2452 1.0774 0.032 Uiso 1 1 calc R . . C4 C 0.19001(13) 0.22627(10) 1.10831(11) 0.0269(6) Uani 1 1 d . . . H4 H 0.1895 0.2451 1.1505 0.032 Uiso 1 1 calc R . . C5 C 0.25986(14) 0.19881(10) 1.09059(11) 0.0254(5) Uani 1 1 d . . . H5 H 0.3069 0.1995 1.1205 0.030 Uiso 1 1 calc R . . C6 C 0.26096(13) 0.17080(10) 1.03017(10) 0.0224(5) Uani 1 1 d . . . H6 H 0.3086 0.1521 1.0184 0.027 Uiso 1 1 calc R . . C7 C 0.19154(13) 0.16975(9) 0.98565(10) 0.0187(5) Uani 1 1 d . . . C8 C -0.11173(12) 0.08633(9) 0.85217(10) 0.0181(5) Uani 1 1 d . . . C9 C -0.18555(12) 0.06789(10) 0.82168(11) 0.0240(5) Uani 1 1 d . . . H9 H -0.2092 0.0908 0.7849 0.029 Uiso 1 1 calc R . . C10 C -0.22511(14) 0.01673(11) 0.84406(11) 0.0307(6) Uani 1 1 d . . . H10 H -0.2755 0.0047 0.8227 0.037 Uiso 1 1 calc R . . C11 C -0.19098(14) -0.01682(11) 0.89763(11) 0.0298(6) Uani 1 1 d . . . H11 H -0.2176 -0.0524 0.9127 0.036 Uiso 1 1 calc R . . C12 C -0.11814(14) 0.00132(11) 0.92933(11) 0.0283(6) Uani 1 1 d . . . H12 H -0.0953 -0.0214 0.9666 0.034 Uiso 1 1 calc R . . C13 C -0.07828(13) 0.05267(10) 0.90683(10) 0.0239(5) Uani 1 1 d . . . H13 H -0.0282 0.0649 0.9286 0.029 Uiso 1 1 calc R . . C14 C -0.11214(12) 0.22117(10) 0.82798(10) 0.0192(5) Uani 1 1 d . . . C15 C -0.09294(13) 0.27490(10) 0.79412(11) 0.0294(6) Uani 1 1 d . . . H15 H -0.0502 0.2740 0.7671 0.035 Uiso 1 1 calc R . . C16 C -0.13613(14) 0.32982(11) 0.79983(13) 0.0348(6) Uani 1 1 d . . . H16 H -0.1233 0.3661 0.7762 0.042 Uiso 1 1 calc R . . C17 C -0.19755(14) 0.33174(11) 0.83978(12) 0.0335(6) Uani 1 1 d . . . H17 H -0.2263 0.3694 0.8441 0.040 Uiso 1 1 calc R . . C18 C -0.21702(14) 0.27926(12) 0.87323(12) 0.0343(6) Uani 1 1 d . . . H18 H -0.2597 0.2806 0.9003 0.041 Uiso 1 1 calc R . . C19 C -0.17444(13) 0.22394(11) 0.86774(11) 0.0269(5) Uani 1 1 d . . . H19 H -0.1881 0.1879 0.8913 0.032 Uiso 1 1 calc R . . C20 C 0.07377(13) -0.00239(10) 0.82339(10) 0.0206(5) Uani 1 1 d . . . C21 C 0.11539(13) -0.02252(10) 0.88263(11) 0.0265(5) Uani 1 1 d . . . H21 H 0.1570 0.0026 0.9036 0.032 Uiso 1 1 calc R . . C22 C 0.09620(14) -0.07881(11) 0.91078(12) 0.0328(6) Uani 1 1 d . . . H22 H 0.1253 -0.0925 0.9505 0.039 Uiso 1 1 calc R . . C23 C 0.03459(15) -0.11527(11) 0.88111(12) 0.0354(6) Uani 1 1 d . . . H23 H 0.0214 -0.1537 0.9007 0.042 Uiso 1 1 calc R . . C24 C -0.00753(14) -0.09562(11) 0.82307(12) 0.0330(6) Uani 1 1 d . . . H24 H -0.0498 -0.1206 0.8029 0.040 Uiso 1 1 calc R . . C25 C 0.01167(13) -0.03962(10) 0.79417(11) 0.0269(6) Uani 1 1 d . . . H25 H -0.0175 -0.0265 0.7543 0.032 Uiso 1 1 calc R . . C26 C 0.19746(12) 0.06748(10) 0.76474(10) 0.0204(5) Uani 1 1 d . . . C27 C 0.24271(14) 0.01298(11) 0.77013(11) 0.0296(6) Uani 1 1 d . . . H27 H 0.2225 -0.0231 0.7899 0.036 Uiso 1 1 calc R . . C28 C 0.31733(14) 0.01090(11) 0.74672(12) 0.0368(7) Uani 1 1 d . . . H28 H 0.3482 -0.0262 0.7518 0.044 Uiso 1 1 calc R . . C29 C 0.34691(14) 0.06177(11) 0.71632(11) 0.0311(6) Uani 1 1 d . . . H29 H 0.3976 0.0597 0.6998 0.037 Uiso 1 1 calc R . . C30 C 0.30257(13) 0.11608(11) 0.70990(11) 0.0287(6) Uani 1 1 d . . . H30 H 0.3224 0.1514 0.6885 0.034 Uiso 1 1 calc R . . C31 C 0.22924(13) 0.11899(10) 0.73474(11) 0.0267(6) Uani 1 1 d . . . H31 H 0.1999 0.1569 0.7313 0.032 Uiso 1 1 calc R . . C32 C -0.07398(12) 0.13933(10) 0.72927(9) 0.0203(5) Uani 1 1 d . . . H32A H -0.1322 0.1419 0.7166 0.024 Uiso 1 1 calc R . . H32B H -0.0483 0.1738 0.7070 0.024 Uiso 1 1 calc R . . C33 C 0.04245(12) 0.07677(10) 0.70792(10) 0.0201(5) Uani 1 1 d . . . H33A H 0.0608 0.1137 0.6844 0.024 Uiso 1 1 calc R . . H33B H 0.0567 0.0391 0.6835 0.024 Uiso 1 1 calc R . . C34 C -0.08474(12) 0.05954(10) 0.64244(10) 0.0201(5) Uani 1 1 d . . . H34A H -0.1426 0.0556 0.6465 0.024 Uiso 1 1 calc R . . H34B H -0.0646 0.0177 0.6319 0.024 Uiso 1 1 calc R . . C35 C -0.07304(13) 0.10375(10) 0.58525(10) 0.0210(5) Uani 1 1 d . . . H35 H -0.0207 0.1253 0.5958 0.025 Uiso 1 1 calc R . . C36 C -0.11999(14) 0.20215(11) 0.54287(12) 0.0359(6) Uani 1 1 d . . . H36A H -0.1276 0.1895 0.4960 0.043 Uiso 1 1 calc R . . H36B H -0.0647 0.2176 0.5527 0.043 Uiso 1 1 calc R . . C37 C -0.17826(15) 0.25276(10) 0.55580(12) 0.0398(7) Uani 1 1 d . . . H37A H -0.2328 0.2373 0.5453 0.060 Uiso 1 1 calc R . . H37B H -0.1696 0.2891 0.5282 0.060 Uiso 1 1 calc R . . H37C H -0.1704 0.2648 0.6023 0.060 Uiso 1 1 calc R . . C38 C -0.14078(14) 0.03854(12) 0.50144(12) 0.0375(7) Uani 1 1 d . . . H38A H -0.1883 0.0659 0.4981 0.045 Uiso 1 1 calc R . . H38B H -0.1492 0.0042 0.5325 0.045 Uiso 1 1 calc R . . C39 C -0.12759(14) 0.01256(11) 0.43465(11) 0.0373(7) Uani 1 1 d . . . H39A H -0.1197 0.0470 0.4044 0.056 Uiso 1 1 calc R . . H39B H -0.1742 -0.0120 0.4175 0.056 Uiso 1 1 calc R . . H39C H -0.0802 -0.0143 0.4387 0.056 Uiso 1 1 calc R . . Fe2 Fe 0.370333(17) 0.427354(14) 0.822892(14) 0.01604(7) Uani 1 1 d . . . P3 P 0.32232(3) 0.36660(3) 0.89734(3) 0.01710(12) Uani 1 1 d . . . P4 P 0.46665(3) 0.35876(3) 0.81674(3) 0.01679(12) Uani 1 1 d . . . S3 S 0.30748(3) 0.50521(2) 0.86324(3) 0.01889(12) Uani 1 1 d . . . S4 S 0.43544(3) 0.49386(2) 0.76569(3) 0.01916(12) Uani 1 1 d . . . N2 N 0.39465(10) 0.25482(7) 0.86934(8) 0.0173(4) Uani 1 1 d . . . O4 O 0.26616(9) 0.37389(7) 0.71810(7) 0.0293(4) Uani 1 1 d . . . O5 O 0.42563(9) 0.10783(7) 0.96036(7) 0.0267(4) Uani 1 1 d . . . O6 O 0.52443(8) 0.15701(7) 0.90584(7) 0.0213(3) Uani 1 1 d . . . C40 C 0.30952(13) 0.39408(10) 0.76088(11) 0.0198(5) Uani 1 1 d . . . C41 C 0.33484(12) 0.57186(10) 0.82165(10) 0.0176(5) Uani 1 1 d . . . C42 C 0.29923(12) 0.63015(9) 0.83107(10) 0.0202(5) Uani 1 1 d . . . H42 H 0.2613 0.6343 0.8622 0.024 Uiso 1 1 calc R . . C43 C 0.31940(13) 0.68141(10) 0.79502(11) 0.0254(5) Uani 1 1 d . . . H43 H 0.2951 0.7207 0.8013 0.030 Uiso 1 1 calc R . . C44 C 0.37543(13) 0.67556(10) 0.74949(11) 0.0249(5) Uani 1 1 d . . . H44 H 0.3889 0.7109 0.7248 0.030 Uiso 1 1 calc R . . C45 C 0.41145(13) 0.61880(10) 0.74008(10) 0.0217(5) Uani 1 1 d . . . H45 H 0.4496 0.6153 0.7090 0.026 Uiso 1 1 calc R . . C46 C 0.39184(12) 0.56632(9) 0.77641(10) 0.0176(5) Uani 1 1 d . . . C47 C 0.21839(12) 0.37581(9) 0.91304(10) 0.0188(5) Uani 1 1 d . . . C48 C 0.19391(13) 0.36822(11) 0.97554(11) 0.0296(6) Uani 1 1 d . . . H48 H 0.2324 0.3636 1.0126 0.035 Uiso 1 1 calc R . . C49 C 0.11359(15) 0.36743(11) 0.98381(12) 0.0368(7) Uani 1 1 d . . . H49 H 0.0975 0.3632 1.0269 0.044 Uiso 1 1 calc R . . C50 C 0.05607(14) 0.37268(11) 0.93086(12) 0.0326(6) Uani 1 1 d . . . H50 H 0.0010 0.3709 0.9371 0.039 Uiso 1 1 calc R . . C51 C 0.08044(13) 0.38058(10) 0.86838(12) 0.0280(6) Uani 1 1 d . . . H51 H 0.0418 0.3846 0.8314 0.034 Uiso 1 1 calc R . . C52 C 0.16043(13) 0.38270(10) 0.85978(11) 0.0235(5) Uani 1 1 d . . . H52 H 0.1763 0.3889 0.8169 0.028 Uiso 1 1 calc R . . C53 C 0.37964(12) 0.36421(9) 0.97826(10) 0.0172(5) Uani 1 1 d . . . C54 C 0.38249(13) 0.31066(10) 1.01753(10) 0.0218(5) Uani 1 1 d . . . H54 H 0.3512 0.2753 1.0036 0.026 Uiso 1 1 calc R . . C55 C 0.43078(13) 0.30874(10) 1.07676(10) 0.0248(5) Uani 1 1 d . . . H55 H 0.4327 0.2720 1.1030 0.030 Uiso 1 1 calc R . . C56 C 0.47607(13) 0.36009(10) 1.09778(10) 0.0249(5) Uani 1 1 d . . . H56 H 0.5095 0.3585 1.1381 0.030 Uiso 1 1 calc R . . C57 C 0.47265(13) 0.41402(10) 1.05992(10) 0.0241(5) Uani 1 1 d . . . H57 H 0.5028 0.4497 1.0749 0.029 Uiso 1 1 calc R . . C58 C 0.42534(12) 0.41602(10) 1.00036(10) 0.0201(5) Uani 1 1 d . . . H58 H 0.4239 0.4529 0.9743 0.024 Uiso 1 1 calc R . . C59 C 0.52238(12) 0.35834(9) 0.74444(10) 0.0180(5) Uani 1 1 d . . . C60 C 0.48301(13) 0.36724(10) 0.68155(10) 0.0236(5) Uani 1 1 d . . . H60 H 0.4273 0.3754 0.6768 0.028 Uiso 1 1 calc R . . C61 C 0.52399(14) 0.36437(11) 0.62615(11) 0.0307(6) Uani 1 1 d . . . H61 H 0.4964 0.3702 0.5836 0.037 Uiso 1 1 calc R . . C62 C 0.60490(14) 0.35305(10) 0.63278(11) 0.0283(6) Uani 1 1 d . . . H62 H 0.6331 0.3510 0.5948 0.034 Uiso 1 1 calc R . . C63 C 0.64527(13) 0.34464(10) 0.69470(11) 0.0239(5) Uani 1 1 d . . . H63 H 0.7012 0.3375 0.6992 0.029 Uiso 1 1 calc R . . C64 C 0.60381(12) 0.34673(9) 0.75013(10) 0.0202(5) Uani 1 1 d . . . H64 H 0.6315 0.3401 0.7925 0.024 Uiso 1 1 calc R . . C65 C 0.54398(12) 0.36664(10) 0.88520(10) 0.0174(5) Uani 1 1 d . . . C66 C 0.58446(12) 0.42354(10) 0.89271(10) 0.0212(5) Uani 1 1 d . . . H66 H 0.5725 0.4561 0.8617 0.025 Uiso 1 1 calc R . . C67 C 0.64182(12) 0.43250(10) 0.94517(10) 0.0239(5) Uani 1 1 d . . . H67 H 0.6701 0.4709 0.9494 0.029 Uiso 1 1 calc R . . C68 C 0.65833(13) 0.38593(11) 0.99166(11) 0.0257(5) Uani 1 1 d . . . H68 H 0.6974 0.3925 1.0279 0.031 Uiso 1 1 calc R . . C69 C 0.61749(13) 0.32963(10) 0.98493(11) 0.0244(5) Uani 1 1 d . . . H69 H 0.6281 0.2978 1.0171 0.029 Uiso 1 1 calc R . . C70 C 0.56117(12) 0.31956(10) 0.93151(10) 0.0210(5) Uani 1 1 d . . . H70 H 0.5344 0.2805 0.9266 0.025 Uiso 1 1 calc R . . C71 C 0.31674(12) 0.28387(9) 0.87159(10) 0.0182(5) Uani 1 1 d . . . H71A H 0.2866 0.2602 0.9026 0.022 Uiso 1 1 calc R . . H71B H 0.2868 0.2811 0.8274 0.022 Uiso 1 1 calc R . . C72 C 0.43752(12) 0.27569(9) 0.81460(10) 0.0190(5) Uani 1 1 d . . . H72A H 0.4036 0.2677 0.7729 0.023 Uiso 1 1 calc R . . H72B H 0.4863 0.2500 0.8139 0.023 Uiso 1 1 calc R . . C73 C 0.39119(12) 0.18584(9) 0.87419(10) 0.0210(5) Uani 1 1 d . . . H73A H 0.4044 0.1670 0.8323 0.025 Uiso 1 1 calc R . . H73B H 0.3365 0.1728 0.8817 0.025 Uiso 1 1 calc R . . C74 C 0.44954(12) 0.16301(10) 0.93040(10) 0.0215(5) Uani 1 1 d . . . H74 H 0.4544 0.1964 0.9648 0.026 Uiso 1 1 calc R . . C75 C 0.40786(15) 0.05556(10) 0.91708(13) 0.0387(7) Uani 1 1 d . . . H75A H 0.4574 0.0390 0.9012 0.046 Uiso 1 1 calc R . . H75B H 0.3712 0.0684 0.8784 0.046 Uiso 1 1 calc R . . C76 C 0.36958(17) 0.00697(12) 0.95597(15) 0.0615(9) Uani 1 1 d . . . H76A H 0.4063 -0.0050 0.9943 0.092 Uiso 1 1 calc R . . H76B H 0.3570 -0.0298 0.9283 0.092 Uiso 1 1 calc R . . H76C H 0.3204 0.0238 0.9709 0.092 Uiso 1 1 calc R . . C77 C 0.58740(13) 0.14744(11) 0.95776(11) 0.0312(6) Uani 1 1 d . . . H77A H 0.5729 0.1132 0.9869 0.037 Uiso 1 1 calc R . . H77B H 0.5954 0.1859 0.9846 0.037 Uiso 1 1 calc R . . C78 C 0.66144(14) 0.13153(16) 0.92896(13) 0.0703(11) Uani 1 1 d . . . H78A H 0.6538 0.0926 0.9039 0.105 Uiso 1 1 calc R . . H78B H 0.7048 0.1262 0.9643 0.105 Uiso 1 1 calc R . . H78C H 0.6750 0.1652 0.8995 0.105 Uiso 1 1 calc R . . 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 0.01786(17) 0.01591(17) 0.02083(16) -0.00188(13) 0.00277(13) -0.00093(14) P1 0.0180(3) 0.0168(3) 0.0192(3) -0.0015(2) 0.0030(2) -0.0007(2) P2 0.0192(3) 0.0160(3) 0.0202(3) 0.0001(2) 0.0030(2) 0.0000(3) S1 0.0201(3) 0.0277(3) 0.0256(3) -0.0080(3) 0.0017(2) 0.0012(3) S2 0.0185(3) 0.0215(3) 0.0247(3) -0.0030(2) 0.0018(2) 0.0004(2) N1 0.0185(10) 0.0186(10) 0.0173(9) -0.0020(8) 0.0025(8) 0.0018(8) O1 0.0382(11) 0.0180(9) 0.0401(10) 0.0062(8) 0.0126(8) -0.0002(8) O2 0.0252(9) 0.0193(8) 0.0231(8) 0.0022(7) 0.0035(7) -0.0003(7) O3 0.0220(9) 0.0364(10) 0.0183(8) -0.0053(7) 0.0037(7) -0.0002(8) C1 0.0177(13) 0.0202(13) 0.0294(13) -0.0069(10) 0.0036(10) 0.0004(10) C2 0.0229(13) 0.0172(12) 0.0238(12) -0.0018(10) 0.0024(10) -0.0051(10) C3 0.0288(14) 0.0240(13) 0.0268(13) -0.0044(10) 0.0064(11) -0.0021(11) C4 0.0326(15) 0.0250(14) 0.0229(12) -0.0016(10) 0.0021(11) -0.0080(11) C5 0.0268(14) 0.0251(13) 0.0235(12) 0.0075(10) -0.0012(10) -0.0083(11) C6 0.0233(13) 0.0194(12) 0.0243(12) 0.0050(10) 0.0010(10) -0.0037(10) C7 0.0202(12) 0.0136(11) 0.0222(12) 0.0026(9) 0.0024(10) -0.0033(9) C8 0.0181(12) 0.0174(12) 0.0190(11) -0.0026(9) 0.0030(9) -0.0009(9) C9 0.0236(13) 0.0218(13) 0.0256(12) 0.0013(10) -0.0023(10) -0.0015(11) C10 0.0280(14) 0.0286(14) 0.0349(14) 0.0007(11) 0.0005(11) -0.0102(12) C11 0.0343(15) 0.0234(14) 0.0324(14) 0.0016(11) 0.0072(12) -0.0090(11) C12 0.0339(15) 0.0287(14) 0.0226(12) 0.0091(11) 0.0032(11) -0.0024(12) C13 0.0228(13) 0.0255(13) 0.0229(12) -0.0011(10) 0.0000(10) -0.0030(10) C14 0.0161(12) 0.0198(12) 0.0214(11) -0.0037(9) -0.0002(9) 0.0001(10) C15 0.0245(14) 0.0249(14) 0.0393(15) 0.0004(11) 0.0064(11) 0.0027(11) C16 0.0306(15) 0.0196(14) 0.0527(17) 0.0016(12) -0.0037(13) 0.0029(11) C17 0.0242(14) 0.0259(15) 0.0487(17) -0.0148(12) -0.0051(12) 0.0081(11) C18 0.0265(15) 0.0388(16) 0.0386(15) -0.0105(13) 0.0081(12) 0.0086(12) C19 0.0246(14) 0.0294(14) 0.0272(13) -0.0036(11) 0.0053(11) 0.0008(11) C20 0.0224(13) 0.0158(12) 0.0242(12) -0.0008(10) 0.0056(10) 0.0026(10) C21 0.0291(14) 0.0207(13) 0.0293(13) 0.0000(10) 0.0011(11) -0.0029(11) C22 0.0453(17) 0.0222(14) 0.0306(14) 0.0065(11) 0.0017(12) 0.0010(12) C23 0.0468(17) 0.0171(13) 0.0434(16) 0.0066(12) 0.0104(13) -0.0035(12) C24 0.0366(16) 0.0219(14) 0.0401(16) 0.0000(11) 0.0027(12) -0.0095(12) C25 0.0322(15) 0.0194(13) 0.0292(13) 0.0002(10) 0.0029(11) -0.0033(11) C26 0.0199(12) 0.0214(13) 0.0198(11) -0.0024(10) 0.0010(9) 0.0001(10) C27 0.0335(15) 0.0199(13) 0.0370(14) 0.0055(11) 0.0112(12) 0.0038(11) C28 0.0326(16) 0.0286(15) 0.0518(17) 0.0055(13) 0.0178(13) 0.0144(12) C29 0.0247(14) 0.0330(15) 0.0372(15) -0.0024(12) 0.0115(11) 0.0033(12) C30 0.0252(14) 0.0269(14) 0.0358(14) 0.0019(11) 0.0118(11) 0.0016(11) C31 0.0253(14) 0.0198(13) 0.0361(14) 0.0028(11) 0.0084(11) 0.0056(11) C32 0.0210(12) 0.0204(12) 0.0198(11) -0.0006(9) 0.0040(9) 0.0015(10) C33 0.0216(12) 0.0181(12) 0.0209(11) -0.0001(9) 0.0034(9) 0.0027(10) C34 0.0213(13) 0.0191(12) 0.0198(11) -0.0037(9) 0.0014(9) -0.0006(10) C35 0.0198(13) 0.0242(13) 0.0187(11) -0.0035(10) 0.0008(9) -0.0020(10) C36 0.0335(15) 0.0348(16) 0.0388(15) 0.0146(12) 0.0016(12) -0.0019(13) C37 0.0479(18) 0.0192(14) 0.0498(17) 0.0046(12) -0.0069(14) 0.0006(13) C38 0.0258(15) 0.0487(18) 0.0377(15) -0.0228(13) 0.0008(12) -0.0016(13) C39 0.0436(17) 0.0396(16) 0.0274(14) -0.0109(12) -0.0027(12) 0.0084(13) Fe2 0.01742(17) 0.01330(16) 0.01740(16) 0.00076(13) 0.00173(13) -0.00042(13) P3 0.0186(3) 0.0140(3) 0.0189(3) 0.0003(2) 0.0029(2) -0.0009(2) P4 0.0169(3) 0.0149(3) 0.0186(3) 0.0011(2) 0.0020(2) -0.0009(2) S3 0.0219(3) 0.0146(3) 0.0206(3) 0.0015(2) 0.0043(2) 0.0009(2) S4 0.0196(3) 0.0160(3) 0.0223(3) 0.0022(2) 0.0040(2) -0.0001(2) N2 0.0178(10) 0.0106(9) 0.0237(10) 0.0018(7) 0.0030(8) 0.0005(8) O4 0.0300(10) 0.0329(10) 0.0239(9) -0.0055(7) -0.0018(7) -0.0060(8) O5 0.0349(10) 0.0144(8) 0.0317(9) 0.0059(7) 0.0088(8) -0.0001(7) O6 0.0195(8) 0.0229(9) 0.0213(8) 0.0032(7) 0.0016(7) 0.0024(7) C40 0.0194(13) 0.0165(12) 0.0242(12) 0.0024(10) 0.0052(10) 0.0037(10) C41 0.0198(12) 0.0158(11) 0.0166(11) 0.0023(9) -0.0017(9) -0.0034(10) C42 0.0224(13) 0.0164(12) 0.0215(11) -0.0015(9) 0.0009(9) -0.0012(10) C43 0.0301(14) 0.0142(12) 0.0313(13) 0.0015(10) 0.0002(11) 0.0006(10) C44 0.0282(14) 0.0167(12) 0.0296(13) 0.0051(10) 0.0023(11) -0.0042(10) C45 0.0233(13) 0.0192(12) 0.0226(12) 0.0017(10) 0.0026(10) -0.0031(10) C46 0.0170(12) 0.0155(12) 0.0194(11) 0.0007(9) -0.0023(9) -0.0028(9) C47 0.0194(12) 0.0115(11) 0.0261(12) 0.0012(9) 0.0052(10) 0.0002(9) C48 0.0253(14) 0.0338(15) 0.0306(13) 0.0047(11) 0.0077(11) 0.0060(11) C49 0.0355(16) 0.0423(17) 0.0358(15) 0.0122(13) 0.0192(13) 0.0073(13) C50 0.0235(14) 0.0268(14) 0.0497(17) 0.0054(12) 0.0154(12) 0.0003(11) C51 0.0231(14) 0.0237(13) 0.0367(14) -0.0006(11) 0.0010(11) -0.0014(11) C52 0.0220(13) 0.0220(13) 0.0273(13) -0.0010(10) 0.0062(10) 0.0005(10) C53 0.0177(12) 0.0165(12) 0.0178(11) 0.0002(9) 0.0037(9) 0.0005(9) C54 0.0275(14) 0.0168(12) 0.0215(12) -0.0005(9) 0.0038(10) -0.0038(10) C55 0.0313(14) 0.0218(13) 0.0207(12) 0.0048(10) 0.0004(10) -0.0001(11) C56 0.0276(13) 0.0278(14) 0.0188(11) -0.0021(10) -0.0002(10) -0.0009(11) C57 0.0281(14) 0.0187(13) 0.0252(12) -0.0037(10) 0.0008(10) -0.0063(10) C58 0.0231(13) 0.0146(12) 0.0229(12) 0.0007(9) 0.0037(10) -0.0019(10) C59 0.0201(12) 0.0131(11) 0.0214(11) -0.0011(9) 0.0041(9) -0.0007(9) C60 0.0199(13) 0.0275(13) 0.0234(12) -0.0027(10) 0.0025(10) 0.0012(10) C61 0.0305(15) 0.0399(16) 0.0218(12) -0.0024(11) 0.0031(11) 0.0030(12) C62 0.0323(15) 0.0307(14) 0.0235(12) -0.0026(11) 0.0100(11) 0.0016(12) C63 0.0213(13) 0.0211(13) 0.0308(13) -0.0009(10) 0.0094(10) 0.0026(10) C64 0.0228(13) 0.0147(11) 0.0233(12) 0.0008(9) 0.0037(10) 0.0008(10) C65 0.0133(11) 0.0209(12) 0.0185(11) -0.0011(9) 0.0041(9) 0.0002(9) C66 0.0223(13) 0.0185(12) 0.0227(12) 0.0028(10) 0.0022(10) 0.0003(10) C67 0.0227(13) 0.0203(13) 0.0285(13) -0.0032(10) 0.0023(10) -0.0045(10) C68 0.0224(13) 0.0317(14) 0.0220(12) 0.0008(10) -0.0026(10) -0.0028(11) C69 0.0229(13) 0.0252(13) 0.0246(12) 0.0063(10) 0.0002(10) 0.0014(10) C70 0.0193(13) 0.0200(12) 0.0239(12) 0.0030(10) 0.0030(10) -0.0004(10) C71 0.0198(12) 0.0137(11) 0.0211(11) -0.0021(9) 0.0019(9) -0.0018(9) C72 0.0172(12) 0.0164(12) 0.0238(12) -0.0011(9) 0.0037(9) -0.0019(9) C73 0.0211(13) 0.0146(12) 0.0276(12) 0.0013(9) 0.0039(10) -0.0030(10) C74 0.0245(13) 0.0163(12) 0.0240(12) 0.0021(9) 0.0042(10) -0.0001(10) C75 0.0454(17) 0.0175(14) 0.0536(18) -0.0003(12) 0.0070(14) -0.0033(12) C76 0.072(2) 0.0236(16) 0.088(2) 0.0151(16) 0.0063(19) -0.0125(15) C77 0.0320(15) 0.0285(14) 0.0309(13) 0.0057(11) -0.0074(11) 0.0017(12) C78 0.0199(16) 0.145(3) 0.0459(18) 0.037(2) 0.0029(13) 0.0106(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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C1 . . 1.713(2) Y Fe1 S1 . . 2.1868(6) Y Fe1 S2 . . 2.1874(6) Y Fe1 P1 . . 2.2078(6) Y Fe1 P2 . . 2.2123(6) Y P1 C8 . . 1.828(2) Y P1 C14 . . 1.834(2) Y P1 C32 . . 1.847(2) Y P2 C20 . . 1.828(2) Y P2 C26 . . 1.838(2) Y P2 C33 . . 1.838(2) Y S1 C2 . . 1.744(2) Y S2 C7 . . 1.740(2) Y N1 C33 . . 1.462(2) Y N1 C32 . . 1.463(2) Y N1 C34 . . 1.475(2) Y O1 C1 . . 1.170(2) Y O2 C35 . . 1.416(2) Y O2 C36 . . 1.435(2) Y O3 C35 . . 1.409(2) Y O3 C38 . . 1.434(2) Y C2 C7 . . 1.397(3) Y C2 C3 . . 1.409(3) Y C3 C4 . . 1.377(3) Y C3 H3 . . 0.95 ? C4 C5 . . 1.396(3) Y C4 H4 . . 0.95 ? C5 C6 . . 1.372(3) Y C5 H5 . . 0.95 ? C6 C7 . . 1.407(3) Y C6 H6 . . 0.95 ? C8 C9 . . 1.391(3) Y C8 C13 . . 1.398(3) Y C9 C10 . . 1.383(3) Y C9 H9 . . 0.95 ? C10 C11 . . 1.384(3) Y C10 H10 . . 0.95 ? C11 C12 . . 1.384(3) Y C11 H11 . . 0.95 ? C12 C13 . . 1.390(3) Y C12 H12 . . 0.95 ? C13 H13 . . 0.95 ? C14 C19 . . 1.391(3) Y C14 C15 . . 1.396(3) Y C15 C16 . . 1.394(3) Y C15 H15 . . 0.95 ? C16 C17 . . 1.381(3) Y C16 H16 . . 0.95 ? C17 C18 . . 1.371(3) Y C17 H17 . . 0.95 ? C18 C19 . . 1.395(3) Y C18 H18 . . 0.95 ? C19 H19 . . 0.95 ? C20 C25 . . 1.400(3) Y C20 C21 . . 1.403(3) Y C21 C22 . . 1.387(3) Y C21 H21 . . 0.95 ? C22 C23 . . 1.388(3) Y C22 H22 . . 0.95 ? C23 C24 . . 1.383(3) Y C23 H23 . . 0.95 ? C24 C25 . . 1.388(3) Y C24 H24 . . 0.95 ? C25 H25 . . 0.95 ? C26 C27 . . 1.392(3) Y C26 C31 . . 1.394(3) Y C27 C28 . . 1.390(3) Y C27 H27 . . 0.95 ? C28 C29 . . 1.372(3) Y C28 H28 . . 0.95 ? C29 C30 . . 1.381(3) Y C29 H29 . . 0.95 ? C30 C31 . . 1.383(3) Y C30 H30 . . 0.95 ? C31 H31 . . 0.95 ? C32 H32a . . 0.99 ? C32 H32b . . 0.99 ? C33 H33a . . 0.99 ? C33 H33b . . 0.99 ? C34 C35 . . 1.530(3) Y C34 H34a . . 0.99 ? C34 H34b . . 0.99 ? C35 H35 . . 1 ? C36 C37 . . 1.503(3) Y C36 H36a . . 0.99 ? C36 H36b . . 0.99 ? C37 H37a . . 0.98 ? C37 H37b . . 0.98 ? C37 H37c . . 0.98 ? C38 C39 . . 1.508(3) Y C38 H38a . . 0.99 ? C38 H38b . . 0.99 ? C39 H39a . . 0.98 ? C39 H39b . . 0.98 ? C39 H39c . . 0.98 ? Fe2 C40 . . 1.702(2) Y Fe2 S3 . . 2.1799(6) Y Fe2 P4 . . 2.2018(6) Y Fe2 S4 . . 2.2022(6) Y Fe2 P3 . . 2.2133(6) Y P3 C47 . . 1.823(2) Y P3 C53 . . 1.828(2) Y P3 C71 . . 1.847(2) Y P4 C65 . . 1.820(2) Y P4 C59 . . 1.826(2) Y P4 C72 . . 1.844(2) Y S3 C41 . . 1.745(2) Y S4 C46 . . 1.739(2) Y N2 C71 . . 1.458(2) Y N2 C72 . . 1.460(2) Y N2 C73 . . 1.481(2) Y O4 C40 . . 1.164(2) Y O5 C74 . . 1.407(2) Y O5 C75 . . 1.438(3) Y O6 C74 . . 1.410(2) Y O6 C77 . . 1.437(2) Y C41 C46 . . 1.402(3) Y C41 C42 . . 1.406(3) Y C42 C43 . . 1.382(3) Y C42 H42 . . 0.95 ? C43 C44 . . 1.395(3) Y C43 H43 . . 0.95 ? C44 C45 . . 1.380(3) Y C44 H44 . . 0.95 ? C45 C46 . . 1.403(3) Y C45 H45 . . 0.95 ? C47 C48 . . 1.388(3) Y C47 C52 . . 1.394(3) Y C48 C49 . . 1.381(3) Y C48 H48 . . 0.95 ? C49 C50 . . 1.382(3) Y C49 H49 . . 0.95 ? C50 C51 . . 1.388(3) Y C50 H50 . . 0.95 ? C51 C52 . . 1.378(3) Y C51 H51 . . 0.95 ? C52 H52 . . 0.95 ? C53 C54 . . 1.397(3) Y C53 C58 . . 1.399(3) Y C54 C55 . . 1.388(3) Y C54 H54 . . 0.95 ? C55 C56 . . 1.382(3) Y C55 H55 . . 0.95 ? C56 C57 . . 1.387(3) Y C56 H56 . . 0.95 ? C57 C58 . . 1.385(3) Y C57 H57 . . 0.95 ? C58 H58 . . 0.95 ? C59 C64 . . 1.388(3) Y C59 C60 . . 1.397(3) Y C60 C61 . . 1.384(3) Y C60 H60 . . 0.95 ? C61 C62 . . 1.378(3) Y C61 H61 . . 0.95 ? C62 C63 . . 1.385(3) Y C62 H62 . . 0.95 ? C63 C64 . . 1.388(3) Y C63 H63 . . 0.95 ? C64 H64 . . 0.95 ? C65 C70 . . 1.392(3) Y C65 C66 . . 1.397(3) Y C66 C67 . . 1.382(3) Y C66 H66 . . 0.95 ? C67 C68 . . 1.385(3) Y C67 H67 . . 0.95 ? C68 C69 . . 1.388(3) Y C68 H68 . . 0.95 ? C69 C70 . . 1.388(3) Y C69 H69 . . 0.95 ? C70 H70 . . 0.95 ? C71 H71a . . 0.99 ? C71 H71b . . 0.99 ? C72 H72a . . 0.99 ? C72 H72b . . 0.99 ? C73 C74 . . 1.515(3) Y C73 H73a . . 0.99 ? C73 H73b . . 0.99 ? C74 H74 . . 1 ? C75 C76 . . 1.493(3) Y C75 H75a . . 0.99 ? C75 H75b . . 0.99 ? C76 H76a . . 0.98 ? C76 H76b . . 0.98 ? C76 H76c . . 0.98 ? C77 C78 . . 1.472(3) Y C77 H77a . . 0.99 ? C77 H77b . . 0.99 ? C78 H78a . . 0.98 ? C78 H78b . . 0.98 ? C78 H78c . . 0.98 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 FE1 S1 . . . 108.47(7) Y C1 FE1 S2 . . . 102.85(7) Y S1 FE1 S2 . . . 89.32(2) Y C1 FE1 P1 . . . 92.62(7) Y S1 FE1 P1 . . . 87.79(2) Y S2 FE1 P1 . . . 164.38(3) Y C1 FE1 P2 . . . 94.78(7) Y S1 FE1 P2 . . . 156.69(3) Y S2 FE1 P2 . . . 87.01(2) Y P1 FE1 P2 . . . 89.59(2) Y C8 P1 C14 . . . 106.2(1) Y C8 P1 C32 . . . 103.22(9) Y C14 P1 C32 . . . 98.68(9) Y C8 P1 FE1 . . . 115.38(7) Y C14 P1 FE1 . . . 116.58(7) Y C32 P1 FE1 . . . 114.71(7) Y C20 P2 C26 . . . 105.48(10) Y C20 P2 C33 . . . 104.89(10) Y C26 P2 C33 . . . 97.16(9) Y C20 P2 FE1 . . . 113.81(7) Y C26 P2 FE1 . . . 117.64(7) Y C33 P2 FE1 . . . 115.84(7) Y C2 S1 FE1 . . . 106.32(8) Y C7 S2 FE1 . . . 106.52(8) Y C33 N1 C32 . . . 113.80(16) Y C33 N1 C34 . . . 112.14(16) Y C32 N1 C34 . . . 113.27(16) Y C35 O2 C36 . . . 113.33(16) Y C35 O3 C38 . . . 115.57(16) Y O1 C1 FE1 . . . 176.9(2) Y C7 C2 C3 . . . 119.0(2) Y C7 C2 S1 . . . 118.88(16) Y C3 C2 S1 . . . 122.15(17) Y C4 C3 C2 . . . 120.3(2) Y C4 C3 H3 . . . 119.8 ? C2 C3 H3 . . . 119.8 ? C3 C4 C5 . . . 120.3(2) Y C3 C4 H4 . . . 119.8 ? C5 C4 H4 . . . 119.8 ? C6 C5 C4 . . . 120.3(2) Y C6 C5 H5 . . . 119.9 ? C4 C5 H5 . . . 119.9 ? C5 C6 C7 . . . 120.1(2) Y C5 C6 H6 . . . 120 ? C7 C6 H6 . . . 120 ? C2 C7 C6 . . . 120.0(2) Y C2 C7 S2 . . . 118.66(16) Y C6 C7 S2 . . . 121.37(17) Y C9 C8 C13 . . . 118.8(2) Y C9 C8 P1 . . . 121.87(16) Y C13 C8 P1 . . . 119.20(16) Y C10 C9 C8 . . . 121.1(2) Y C10 C9 H9 . . . 119.5 ? C8 C9 H9 . . . 119.5 ? C9 C10 C11 . . . 119.7(2) Y C9 C10 H10 . . . 120.1 ? C11 C10 H10 . . . 120.1 ? C10 C11 C12 . . . 120.1(2) Y C10 C11 H11 . . . 119.9 ? C12 C11 H11 . . . 119.9 ? C11 C12 C13 . . . 120.2(2) Y C11 C12 H12 . . . 119.9 ? C13 C12 H12 . . . 119.9 ? C12 C13 C8 . . . 120.1(2) Y C12 C13 H13 . . . 120 ? C8 C13 H13 . . . 120 ? C19 C14 C15 . . . 118.6(2) Y C19 C14 P1 . . . 122.03(17) Y C15 C14 P1 . . . 119.33(16) Y C16 C15 C14 . . . 120.3(2) Y C16 C15 H15 . . . 119.8 ? C14 C15 H15 . . . 119.8 ? C17 C16 C15 . . . 120.2(2) Y C17 C16 H16 . . . 119.9 ? C15 C16 H16 . . . 119.9 ? C18 C17 C16 . . . 120.0(2) Y C18 C17 H17 . . . 120 ? C16 C17 H17 . . . 120 ? C17 C18 C19 . . . 120.3(2) Y C17 C18 H18 . . . 119.8 ? C19 C18 H18 . . . 119.8 ? C14 C19 C18 . . . 120.5(2) Y C14 C19 H19 . . . 119.8 ? C18 C19 H19 . . . 119.8 ? C25 C20 C21 . . . 118.7(2) Y C25 C20 P2 . . . 122.12(17) Y C21 C20 P2 . . . 118.99(17) Y C22 C21 C20 . . . 120.4(2) Y C22 C21 H21 . . . 119.8 ? C20 C21 H21 . . . 119.8 ? C21 C22 C23 . . . 120.2(2) Y C21 C22 H22 . . . 119.9 ? C23 C22 H22 . . . 119.9 ? C24 C23 C22 . . . 120.0(2) Y C24 C23 H23 . . . 120 ? C22 C23 H23 . . . 120 ? C23 C24 C25 . . . 120.3(2) Y C23 C24 H24 . . . 119.9 ? C25 C24 H24 . . . 119.9 ? C24 C25 C20 . . . 120.4(2) Y C24 C25 H25 . . . 119.8 ? C20 C25 H25 . . . 119.8 ? C27 C26 C31 . . . 117.8(2) Y C27 C26 P2 . . . 124.07(17) Y C31 C26 P2 . . . 118.07(16) Y C28 C27 C26 . . . 120.5(2) Y C28 C27 H27 . . . 119.8 ? C26 C27 H27 . . . 119.8 ? C29 C28 C27 . . . 120.8(2) Y C29 C28 H28 . . . 119.6 ? C27 C28 H28 . . . 119.6 ? C28 C29 C30 . . . 119.6(2) Y C28 C29 H29 . . . 120.2 ? C30 C29 H29 . . . 120.2 ? C29 C30 C31 . . . 119.9(2) Y C29 C30 H30 . . . 120.1 ? C31 C30 H30 . . . 120.1 ? C30 C31 C26 . . . 121.5(2) Y C30 C31 H31 . . . 119.3 ? C26 C31 H31 . . . 119.3 ? N1 C32 P1 . . . 112.75(14) Y N1 C32 H32A . . . 109 ? P1 C32 H32A . . . 109 ? N1 C32 H32B . . . 109 ? P1 C32 H32B . . . 109 ? H32A C32 H32B . . . 107.8 ? N1 C33 P2 . . . 115.00(14) Y N1 C33 H33A . . . 108.5 ? P2 C33 H33A . . . 108.5 ? N1 C33 H33B . . . 108.5 ? P2 C33 H33B . . . 108.5 ? H33A C33 H33B . . . 107.5 ? N1 C34 C35 . . . 114.25(17) Y N1 C34 H34A . . . 108.7 ? C35 C34 H34A . . . 108.7 ? N1 C34 H34B . . . 108.7 ? C35 C34 H34B . . . 108.7 ? H34A C34 H34B . . . 107.6 ? O3 C35 O2 . . . 112.95(16) Y O3 C35 C34 . . . 114.04(17) Y O2 C35 C34 . . . 107.10(16) Y O3 C35 H35 . . . 107.5 ? O2 C35 H35 . . . 107.5 ? C34 C35 H35 . . . 107.5 ? O2 C36 C37 . . . 108.36(19) Y O2 C36 H36A . . . 110 ? C37 C36 H36A . . . 110 ? O2 C36 H36B . . . 110 ? C37 C36 H36B . . . 110 ? H36A C36 H36B . . . 108.4 ? C36 C37 H37A . . . 109.5 ? C36 C37 H37B . . . 109.5 ? H37A C37 H37B . . . 109.5 ? C36 C37 H37C . . . 109.5 ? H37A C37 H37C . . . 109.5 ? H37B C37 H37C . . . 109.5 ? O3 C38 C39 . . . 107.03(19) Y O3 C38 H38A . . . 110.3 ? C39 C38 H38A . . . 110.3 ? O3 C38 H38B . . . 110.3 ? C39 C38 H38B . . . 110.3 ? H38A C38 H38B . . . 108.6 ? C38 C39 H39A . . . 109.5 ? C38 C39 H39B . . . 109.5 ? H39A C39 H39B . . . 109.5 ? C38 C39 H39C . . . 109.5 ? H39A C39 H39C . . . 109.5 ? H39B C39 H39C . . . 109.5 ? C40 FE2 S3 . . . 108.75(7) Y C40 FE2 P4 . . . 94.06(7) Y S3 FE2 P4 . . . 156.98(2) Y C40 FE2 S4 . . . 99.88(7) Y S3 FE2 S4 . . . 89.58(2) Y P4 FE2 S4 . . . 89.51(2) Y C40 FE2 P3 . . . 91.70(7) Y S3 FE2 P3 . . . 88.01(2) Y P4 FE2 P3 . . . 88.26(2) Y S4 FE2 P3 . . . 168.34(2) Y C47 P3 C53 . . . 105.93(9) Y C47 P3 C71 . . . 97.54(9) Y C53 P3 C71 . . . 103.72(9) Y C47 P3 FE2 . . . 118.75(7) Y C53 P3 FE2 . . . 116.08(7) Y C71 P3 FE2 . . . 112.33(7) Y C65 P4 C59 . . . 103.49(9) Y C65 P4 C72 . . . 106.02(10) Y C59 P4 C72 . . . 97.67(9) Y C65 P4 FE2 . . . 111.70(7) Y C59 P4 FE2 . . . 119.42(7) Y C72 P4 FE2 . . . 116.64(7) Y C41 S3 FE2 . . . 106.22(7) Y C46 S4 FE2 . . . 105.70(7) Y C71 N2 C72 . . . 114.20(16) Y C71 N2 C73 . . . 112.43(16) Y C72 N2 C73 . . . 112.46(16) Y C74 O5 C75 . . . 115.94(17) Y C74 O6 C77 . . . 111.88(16) Y O4 C40 FE2 . . . 176.9(2) Y C46 C41 C42 . . . 119.66(19) Y C46 C41 S3 . . . 118.86(16) Y C42 C41 S3 . . . 121.45(16) Y C43 C42 C41 . . . 120.0(2) Y C43 C42 H42 . . . 120 ? C41 C42 H42 . . . 120 ? C42 C43 C44 . . . 120.1(2) Y C42 C43 H43 . . . 119.9 ? C44 C43 H43 . . . 119.9 ? C45 C44 C43 . . . 120.5(2) Y C45 C44 H44 . . . 119.7 ? C43 C44 H44 . . . 119.7 ? C44 C45 C46 . . . 120.1(2) Y C44 C45 H45 . . . 120 ? C46 C45 H45 . . . 120 ? C41 C46 C45 . . . 119.54(19) Y C41 C46 S4 . . . 118.95(16) Y C45 C46 S4 . . . 121.50(16) Y C48 C47 C52 . . . 118.6(2) Y C48 C47 P3 . . . 121.88(17) Y C52 C47 P3 . . . 119.02(16) Y C49 C48 C47 . . . 119.9(2) Y C49 C48 H48 . . . 120 ? C47 C48 H48 . . . 120 ? C48 C49 C50 . . . 121.5(2) Y C48 C49 H49 . . . 119.2 ? C50 C49 H49 . . . 119.2 ? C49 C50 C51 . . . 118.6(2) Y C49 C50 H50 . . . 120.7 ? C51 C50 H50 . . . 120.7 ? C52 C51 C50 . . . 120.3(2) Y C52 C51 H51 . . . 119.9 ? C50 C51 H51 . . . 119.9 ? C51 C52 C47 . . . 121.0(2) Y C51 C52 H52 . . . 119.5 ? C47 C52 H52 . . . 119.5 ? C54 C53 C58 . . . 118.67(19) Y C54 C53 P3 . . . 121.71(16) Y C58 C53 P3 . . . 119.53(16) Y C55 C54 C53 . . . 120.5(2) Y C55 C54 H54 . . . 119.8 ? C53 C54 H54 . . . 119.8 ? C56 C55 C54 . . . 120.3(2) Y C56 C55 H55 . . . 119.9 ? C54 C55 H55 . . . 119.9 ? C55 C56 C57 . . . 119.9(2) Y C55 C56 H56 . . . 120 ? C57 C56 H56 . . . 120 ? C58 C57 C56 . . . 120.1(2) Y C58 C57 H57 . . . 119.9 ? C56 C57 H57 . . . 119.9 ? C57 C58 C53 . . . 120.5(2) Y C57 C58 H58 . . . 119.7 ? C53 C58 H58 . . . 119.7 ? C64 C59 C60 . . . 118.41(19) Y C64 C59 P4 . . . 121.18(16) Y C60 C59 P4 . . . 120.36(16) Y C61 C60 C59 . . . 120.9(2) Y C61 C60 H60 . . . 119.5 ? C59 C60 H60 . . . 119.5 ? C62 C61 C60 . . . 119.8(2) Y C62 C61 H61 . . . 120.1 ? C60 C61 H61 . . . 120.1 ? C61 C62 C63 . . . 120.2(2) Y C61 C62 H62 . . . 119.9 ? C63 C62 H62 . . . 119.9 ? C62 C63 C64 . . . 119.8(2) Y C62 C63 H63 . . . 120.1 ? C64 C63 H63 . . . 120.1 ? C59 C64 C63 . . . 120.8(2) Y C59 C64 H64 . . . 119.6 ? C63 C64 H64 . . . 119.6 ? C70 C65 C66 . . . 119.40(19) Y C70 C65 P4 . . . 122.54(16) Y C66 C65 P4 . . . 117.98(16) Y C67 C66 C65 . . . 120.1(2) Y C67 C66 H66 . . . 119.9 ? C65 C66 H66 . . . 119.9 ? C66 C67 C68 . . . 120.5(2) Y C66 C67 H67 . . . 119.8 ? C68 C67 H67 . . . 119.8 ? C67 C68 C69 . . . 119.6(2) Y C67 C68 H68 . . . 120.2 ? C69 C68 H68 . . . 120.2 ? C68 C69 C70 . . . 120.4(2) Y C68 C69 H69 . . . 119.8 ? C70 C69 H69 . . . 119.8 ? C69 C70 C65 . . . 120.0(2) Y C69 C70 H70 . . . 120 ? C65 C70 H70 . . . 120 ? N2 C71 P3 . . . 113.43(13) Y N2 C71 H71A . . . 108.9 ? P3 C71 H71A . . . 108.9 ? N2 C71 H71B . . . 108.9 ? P3 C71 H71B . . . 108.9 ? H71A C71 H71B . . . 107.7 ? N2 C72 P4 . . . 115.35(14) Y N2 C72 H72A . . . 108.4 ? P4 C72 H72A . . . 108.4 ? N2 C72 H72B . . . 108.4 ? P4 C72 H72B . . . 108.4 ? H72A C72 H72B . . . 107.5 ? N2 C73 C74 . . . 110.20(17) Y N2 C73 H73A . . . 109.6 ? C74 C73 H73A . . . 109.6 ? N2 C73 H73B . . . 109.6 ? C74 C73 H73B . . . 109.6 ? H73A C73 H73B . . . 108.1 ? O5 C74 O6 . . . 112.56(17) Y O5 C74 C73 . . . 114.03(17) Y O6 C74 C73 . . . 107.27(17) Y O5 C74 H74 . . . 107.6 ? O6 C74 H74 . . . 107.6 ? C73 C74 H74 . . . 107.6 ? O5 C75 C76 . . . 106.9(2) Y O5 C75 H75A . . . 110.3 ? C76 C75 H75A . . . 110.3 ? O5 C75 H75B . . . 110.3 ? C76 C75 H75B . . . 110.3 ? H75A C75 H75B . . . 108.6 ? C75 C76 H76A . . . 109.5 ? C75 C76 H76B . . . 109.5 ? H76A C76 H76B . . . 109.5 ? C75 C76 H76C . . . 109.5 ? H76A C76 H76C . . . 109.5 ? H76B C76 H76C . . . 109.5 ? O6 C77 C78 . . . 109.40(19) Y O6 C77 H77A . . . 109.8 ? C78 C77 H77A . . . 109.8 ? O6 C77 H77B . . . 109.8 ? C78 C77 H77B . . . 109.8 ? H77A C77 H77B . . . 108.2 ? C77 C78 H78A . . . 109.5 ? C77 C78 H78B . . . 109.5 ? H78A C78 H78B . . . 109.5 ? C77 C78 H78C . . . 109.5 ? H78A C78 H78C . . . 109.5 ? H78B C78 H78C . . . 109.5 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 FE1 P1 C8 . . . . 171.82(10) Y S1 FE1 P1 C8 . . . . -79.78(8) Y S2 FE1 P1 C8 . . . . -0.29(13) Y P2 FE1 P1 C8 . . . . 77.05(8) Y C1 FE1 P1 C14 . . . . -62.55(11) Y S1 FE1 P1 C14 . . . . 45.85(8) Y S2 FE1 P1 C14 . . . . 125.34(12) Y P2 FE1 P1 C14 . . . . -157.31(8) Y C1 FE1 P1 C32 . . . . 52.04(10) Y S1 FE1 P1 C32 . . . . 160.43(8) Y S2 FE1 P1 C32 . . . . -120.08(11) Y P2 FE1 P1 C32 . . . . -42.73(8) Y C1 FE1 P2 C20 . . . . -174.29(10) Y S1 FE1 P2 C20 . . . . 1.76(11) Y S2 FE1 P2 C20 . . . . 83.06(8) Y P1 FE1 P2 C20 . . . . -81.69(8) Y C1 FE1 P2 C26 . . . . 61.63(11) Y S1 FE1 P2 C26 . . . . -122.32(10) Y S2 FE1 P2 C26 . . . . -41.02(8) Y P1 FE1 P2 C26 . . . . 154.23(8) Y C1 FE1 P2 C33 . . . . -52.57(11) Y S1 FE1 P2 C33 . . . . 123.47(9) Y S2 FE1 P2 C33 . . . . -155.23(8) Y P1 FE1 P2 C33 . . . . 40.02(8) Y C1 FE1 S1 C2 . . . . -98.89(11) Y S2 FE1 S1 C2 . . . . 4.44(8) Y P1 FE1 S1 C2 . . . . 169.08(8) Y P2 FE1 S1 C2 . . . . 85.27(10) Y C1 FE1 S2 C7 . . . . 103.92(10) Y S1 FE1 S2 C7 . . . . -4.88(7) Y P1 FE1 S2 C7 . . . . -84.17(12) Y P2 FE1 S2 C7 . . . . -161.85(7) Y S1 FE1 C1 O1 . . . . 43(4) Y S2 FE1 C1 O1 . . . . -51(4) Y P1 FE1 C1 O1 . . . . 131(4) Y P2 FE1 C1 O1 . . . . -139(4) Y FE1 S1 C2 C7 . . . . -3.02(19) Y FE1 S1 C2 C3 . . . . 177.32(16) Y C7 C2 C3 C4 . . . . 1.1(3) Y S1 C2 C3 C4 . . . . -179.26(17) Y C2 C3 C4 C5 . . . . 0.2(3) Y C3 C4 C5 C6 . . . . -0.9(3) Y C4 C5 C6 C7 . . . . 0.1(3) Y C3 C2 C7 C6 . . . . -1.8(3) Y S1 C2 C7 C6 . . . . 178.54(16) Y C3 C2 C7 S2 . . . . 178.64(16) Y S1 C2 C7 S2 . . . . -1.0(2) Y C5 C6 C7 C2 . . . . 1.2(3) Y C5 C6 C7 S2 . . . . -179.24(16) Y FE1 S2 C7 C2 . . . . 4.54(18) Y FE1 S2 C7 C6 . . . . -175.03(15) Y C14 P1 C8 C9 . . . . 66.42(19) Y C32 P1 C8 C9 . . . . -36.9(2) Y FE1 P1 C8 C9 . . . . -162.78(15) Y C14 P1 C8 C13 . . . . -118.02(17) Y C32 P1 C8 C13 . . . . 138.70(17) Y FE1 P1 C8 C13 . . . . 12.79(19) Y C13 C8 C9 C10 . . . . -0.9(3) Y P1 C8 C9 C10 . . . . 174.68(17) Y C8 C9 C10 C11 . . . . 0.0(3) Y C9 C10 C11 C12 . . . . 1.0(4) Y C10 C11 C12 C13 . . . . -1.1(4) Y C11 C12 C13 C8 . . . . 0.2(3) Y C9 C8 C13 C12 . . . . 0.8(3) Y P1 C8 C13 C12 . . . . -174.91(17) Y C8 P1 C14 C19 . . . . 14.7(2) Y C32 P1 C14 C19 . . . . 121.28(18) Y FE1 P1 C14 C19 . . . . -115.41(17) Y C8 P1 C14 C15 . . . . -165.75(17) Y C32 P1 C14 C15 . . . . -59.17(19) Y FE1 P1 C14 C15 . . . . 64.14(19) Y C19 C14 C15 C16 . . . . -0.6(3) Y P1 C14 C15 C16 . . . . 179.84(17) Y C14 C15 C16 C17 . . . . 0.9(4) Y C15 C16 C17 C18 . . . . -1.0(4) Y C16 C17 C18 C19 . . . . 0.8(4) Y C15 C14 C19 C18 . . . . 0.4(3) Y P1 C14 C19 C18 . . . . 179.92(17) Y C17 C18 C19 C14 . . . . -0.4(4) Y C26 P2 C20 C25 . . . . -116.44(18) Y C33 P2 C20 C25 . . . . -14.5(2) Y FE1 P2 C20 C25 . . . . 113.14(17) Y C26 P2 C20 C21 . . . . 68.97(19) Y C33 P2 C20 C21 . . . . 170.94(17) Y FE1 P2 C20 C21 . . . . -61.45(18) Y C25 C20 C21 C22 . . . . 1.3(3) Y P2 C20 C21 C22 . . . . 176.06(17) Y C20 C21 C22 C23 . . . . -1.1(4) Y C21 C22 C23 C24 . . . . 0.4(4) Y C22 C23 C24 C25 . . . . 0.2(4) Y C23 C24 C25 C20 . . . . 0.0(4) Y C21 C20 C25 C24 . . . . -0.7(3) Y P2 C20 C25 C24 . . . . -175.31(17) Y C20 P2 C26 C27 . . . . 0.5(2) Y C33 P2 C26 C27 . . . . -107.2(2) Y FE1 P2 C26 C27 . . . . 128.62(18) Y C20 P2 C26 C31 . . . . 177.12(17) Y C33 P2 C26 C31 . . . . 69.45(18) Y FE1 P2 C26 C31 . . . . -54.72(19) Y C31 C26 C27 C28 . . . . 0.6(3) Y P2 C26 C27 C28 . . . . 177.28(18) Y C26 C27 C28 C29 . . . . -1.8(4) Y C27 C28 C29 C30 . . . . 1.1(4) Y C28 C29 C30 C31 . . . . 0.7(4) Y C29 C30 C31 C26 . . . . -1.9(4) Y C27 C26 C31 C30 . . . . 1.2(3) Y P2 C26 C31 C30 . . . . -175.66(18) Y C33 N1 C32 P1 . . . . -72.81(19) Y C34 N1 C32 P1 . . . . 157.55(14) Y C8 P1 C32 N1 . . . . -62.95(16) Y C14 P1 C32 N1 . . . . -171.97(15) Y FE1 P1 C32 N1 . . . . 63.39(16) Y C32 N1 C33 P2 . . . . 69.91(19) Y C34 N1 C33 P2 . . . . -159.89(14) Y C20 P2 C33 N1 . . . . 69.36(17) Y C26 P2 C33 N1 . . . . 177.52(15) Y FE1 P2 C33 N1 . . . . -57.00(17) Y C33 N1 C34 C35 . . . . -67.9(2) Y C32 N1 C34 C35 . . . . 62.6(2) Y C38 O3 C35 O2 . . . . -63.0(2) Y C38 O3 C35 C34 . . . . 59.5(2) Y C36 O2 C35 O3 . . . . -66.6(2) Y C36 O2 C35 C34 . . . . 167.03(17) Y N1 C34 C35 O3 . . . . 147.20(17) Y N1 C34 C35 O2 . . . . -87.1(2) Y C35 O2 C36 C37 . . . . -169.18(18) Y C35 O3 C38 C39 . . . . 177.61(18) Y C40 FE2 P3 C47 . . . . -66.03(11) Y S3 FE2 P3 C47 . . . . 42.67(8) Y P4 FE2 P3 C47 . . . . -160.05(8) Y S4 FE2 P3 C47 . . . . 120.84(14) Y C40 FE2 P3 C53 . . . . 165.86(10) Y S3 FE2 P3 C53 . . . . -85.43(8) Y P4 FE2 P3 C53 . . . . 71.85(8) Y S4 FE2 P3 C53 . . . . -7.27(16) Y C40 FE2 P3 C71 . . . . 46.75(10) Y S3 FE2 P3 C71 . . . . 155.45(7) Y P4 FE2 P3 C71 . . . . -47.27(7) Y S4 FE2 P3 C71 . . . . -126.38(13) Y C40 FE2 P4 C65 . . . . -170.54(10) Y S3 FE2 P4 C65 . . . . 1.81(10) Y S4 FE2 P4 C65 . . . . 89.59(7) Y P3 FE2 P4 C65 . . . . -78.96(7) Y C40 FE2 P4 C59 . . . . 68.61(11) Y S3 FE2 P4 C59 . . . . -119.04(9) Y S4 FE2 P4 C59 . . . . -31.26(8) Y P3 FE2 P4 C59 . . . . 160.19(8) Y C40 FE2 P4 C72 . . . . -48.41(10) Y S3 FE2 P4 C72 . . . . 123.94(9) Y S4 FE2 P4 C72 . . . . -148.28(8) Y P3 FE2 P4 C72 . . . . 43.17(8) Y C40 FE2 S3 C41 . . . . -93.77(10) Y P4 FE2 S3 C41 . . . . 94.29(9) Y S4 FE2 S3 C41 . . . . 6.53(7) Y P3 FE2 S3 C41 . . . . 175.11(7) Y C40 FE2 S4 C46 . . . . 101.54(10) Y S3 FE2 S4 C46 . . . . -7.42(7) Y P4 FE2 S4 C46 . . . . -164.42(7) Y P3 FE2 S4 C46 . . . . -85.43(14) Y S3 FE2 C40 O4 . . . . 25(4) Y P4 FE2 C40 O4 . . . . -158(4) Y S4 FE2 C40 O4 . . . . -68(4) Y P3 FE2 C40 O4 . . . . 113(4) Y FE2 S3 C41 C46 . . . . -4.09(18) Y FE2 S3 C41 C42 . . . . 173.91(15) Y C46 C41 C42 C43 . . . . 1.1(3) Y S3 C41 C42 C43 . . . . -176.86(16) Y C41 C42 C43 C44 . . . . -0.4(3) Y C42 C43 C44 C45 . . . . -0.2(3) Y C43 C44 C45 C46 . . . . 0.0(3) Y C42 C41 C46 C45 . . . . -1.3(3) Y S3 C41 C46 C45 . . . . 176.73(15) Y C42 C41 C46 S4 . . . . 179.78(15) Y S3 C41 C46 S4 . . . . -2.2(2) Y C44 C45 C46 C41 . . . . 0.7(3) Y C44 C45 C46 S4 . . . . 179.63(16) Y FE2 S4 C46 C41 . . . . 7.21(17) Y FE2 S4 C46 C45 . . . . -171.68(15) Y C53 P3 C47 C48 . . . . -12.0(2) Y C71 P3 C47 C48 . . . . 94.66(19) Y FE2 P3 C47 C48 . . . . -144.69(16) Y C53 P3 C47 C52 . . . . 176.38(16) Y C71 P3 C47 C52 . . . . -76.96(18) Y FE2 P3 C47 C52 . . . . 43.69(19) Y C52 C47 C48 C49 . . . . 0.2(3) Y P3 C47 C48 C49 . . . . -171.45(18) Y C47 C48 C49 C50 . . . . 1.4(4) Y C48 C49 C50 C51 . . . . -1.7(4) Y C49 C50 C51 C52 . . . . 0.4(3) Y C50 C51 C52 C47 . . . . 1.2(3) Y C48 C47 C52 C51 . . . . -1.5(3) Y P3 C47 C52 C51 . . . . 170.37(17) Y C47 P3 C53 C54 . . . . 77.44(19) Y C71 P3 C53 C54 . . . . -24.70(19) Y FE2 P3 C53 C54 . . . . -148.41(15) Y C47 P3 C53 C58 . . . . -105.96(17) Y C71 P3 C53 C58 . . . . 151.90(17) Y FE2 P3 C53 C58 . . . . 28.19(19) Y C58 C53 C54 C55 . . . . -1.0(3) Y P3 C53 C54 C55 . . . . 175.60(16) Y C53 C54 C55 C56 . . . . 0.6(3) Y C54 C55 C56 C57 . . . . 0.7(3) Y C55 C56 C57 C58 . . . . -1.5(3) Y C56 C57 C58 C53 . . . . 1.0(3) Y C54 C53 C58 C57 . . . . 0.2(3) Y P3 C53 C58 C57 . . . . -176.46(16) Y C65 P4 C59 C64 . . . . 17.31(19) Y C72 P4 C59 C64 . . . . -91.27(18) Y FE2 P4 C59 C64 . . . . 142.19(15) Y C65 P4 C59 C60 . . . . -165.34(17) Y C72 P4 C59 C60 . . . . 86.08(18) Y FE2 P4 C59 C60 . . . . -40.46(19) Y C64 C59 C60 C61 . . . . 0.2(3) Y P4 C59 C60 C61 . . . . -177.22(18) Y C59 C60 C61 C62 . . . . -0.5(4) Y C60 C61 C62 C63 . . . . -0.1(4) Y C61 C62 C63 C64 . . . . 0.9(3) Y C60 C59 C64 C63 . . . . 0.6(3) Y P4 C59 C64 C63 . . . . 178.05(16) Y C62 C63 C64 C59 . . . . -1.2(3) Y C59 P4 C65 C70 . . . . -113.74(18) Y C72 P4 C65 C70 . . . . -11.5(2) Y FE2 P4 C65 C70 . . . . 116.52(17) Y C59 P4 C65 C66 . . . . 69.43(18) Y C72 P4 C65 C66 . . . . 171.65(16) Y FE2 P4 C65 C66 . . . . -60.31(17) Y C70 C65 C66 C67 . . . . 0.9(3) Y P4 C65 C66 C67 . . . . 177.86(16) Y C65 C66 C67 C68 . . . . -1.7(3) Y C66 C67 C68 C69 . . . . 0.8(3) Y C67 C68 C69 C70 . . . . 0.9(3) Y C68 C69 C70 C65 . . . . -1.6(3) Y C66 C65 C70 C69 . . . . 0.7(3) Y P4 C65 C70 C69 . . . . -176.10(16) Y C72 N2 C71 P3 . . . . -72.33(19) Y C73 N2 C71 P3 . . . . 157.98(14) Y C47 P3 C71 N2 . . . . -166.37(15) Y C53 P3 C71 N2 . . . . -57.87(16) Y FE2 P3 C71 N2 . . . . 68.25(15) Y C71 N2 C72 P4 . . . . 64.9(2) Y C73 N2 C72 P4 . . . . -165.39(13) Y C65 P4 C72 N2 . . . . 69.41(16) Y C59 P4 C72 N2 . . . . 175.89(15) Y FE2 P4 C72 N2 . . . . -55.64(16) Y C71 N2 C73 C74 . . . . -125.24(18) Y C72 N2 C73 C74 . . . . 104.17(19) Y C75 O5 C74 O6 . . . . -67.5(2) Y C75 O5 C74 C73 . . . . 55.0(2) Y C77 O6 C74 O5 . . . . -65.1(2) Y C77 O6 C74 C73 . . . . 168.64(17) Y N2 C73 C74 O5 . . . . 149.66(17) Y N2 C73 C74 O6 . . . . -85.0(2) Y C74 O5 C75 C76 . . . . -169.5(2) Y C74 O6 C77 C78 . . . . 171.0(2) Y _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 31.16 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 0.358 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.073