# 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 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address 'Birgit Weber' ; Universitaet Bayreuth Anorganische Chemie II, NW I Universitaetsstrasse 30 95440 Bayreuth Bundesrepublik Deutschland ; 'Stephan Schlamp' ; Universitaet Bayreuth Anorganische Chemie II, NW I Universitaetsstrasse 30 95440 Bayreuth Bundesrepublik Deutschland ; 'Yann Garcia' ; Institute of Condensed Matter and Nanosciences Universite Catholique de Louvain Place L. Pasteur 1 1348 Louvain-la-Neuve Belgium ; 'Anil D. Naik' ; Institute of Condensed Matter and Nanosciences Universite Catholique de Louvain Place L. Pasteur 1 1348 Louvain-la-Neuve Belgium ; _publ_contact_author_address ; Universitaet Bayreuth Anorganische Chemie II, NW I Universitaetsstrasse 30 95440 Bayreuth Bundesrepublik Deutschland ; _publ_contact_author_email ; 'weber@uni-bayreuth.de' ; _publ_contact_author_fax ; '+49-92155-2157' ; _publ_contact_author_phone ; '+49-92155-2555' ; #TrackingRef 'on283 - on284 - [Fe12a(C16)(Py)2].cif' _publ_contact_author_name 'Birgit Weber' _publ_section_title ; Cooperative spin transition in a lipid layer like system ; data_on283 _database_code_depnum_ccdc_archive 'CCDC 821515' _audit_update_record 09-Nov-10 _chemical_name_common '[Fe12a(C16)(Py)2](250)' _chemical_compound_source ; The complex Fe12a(C16)(MeOH)2 and pyridine were heated to reflux in methanol for six hours. After cooling and H2O diffunding into the solution, black crystals of [Fe12a(C16)(Py)2] were obtained within 50 days. ; _exptl_crystal_description platelet _exptl_crystal_colour orange-brown _exptl_crystal_size_max 0.23 #?# in millimeters _exptl_crystal_size_mid 0.09 #?# in millimeters _exptl_crystal_size_min 0.03 #?# in millimeters _exptl_crystal_density_method 'not measured' _exptl_crystal_density_meas ? _exptl_special_details ? #?# all that happened prior to measurement (crystal embedded in mother liquor) #:---------------------------------------------------------------------------- #:---------------------------DATA COLLECTION---------------------------------- #:---------------------------------------------------------------------------- _audit_author_name 'Albrecht, S.' #?# X-ray operator _audit_creation_date 08-Nov-10 #?# style: 18-Aug-1998 _diffrn_ambient_temperature 250(2) #?# in K _diffrn_source_type 'FR 591 generator' _diffrn_source_power 3.025 #?# in kW _diffrn_source_voltage 55.00 #?# in kV _diffrn_source_current 55.00 #?# in mA _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'MONTEL, graded multilayered X-ray optics' _diffrn_radiation_collimation 0.20 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD; rotation images' _diffrn_detector_area_resol_mean 9 _diffrn_special_details ? # 'no? crystal decay in terms of mean intensity per image' #?# Source instability, crystal motion, degradation, formation of ice _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_UB_11 -0.0845202 _diffrn_orient_matrix_UB_12 0.0235076 _diffrn_orient_matrix_UB_13 -0.0173591 _diffrn_orient_matrix_UB_21 0.0498219 _diffrn_orient_matrix_UB_22 0.0886543 _diffrn_orient_matrix_UB_23 -0.0064654 _diffrn_orient_matrix_UB_31 0.0276354 _diffrn_orient_matrix_UB_32 -0.0404828 _diffrn_orient_matrix_UB_33 -0.0260273 loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0 _cell_length_a 9.9758(2) _cell_length_b 10.0579(2) _cell_length_c 31.5743(7) _cell_angle_alpha 90.3395(11) _cell_angle_beta 97.4097(11) _cell_angle_gamma 97.2664(12) _cell_volume 3115.54(11) _cell_measurement_temperature 250(2) #?# in K _cell_measurement_reflns_used 13913 _cell_measurement_theta_min 3.134 _cell_measurement_theta_max 27.485 _cell_special_details ? #?# supposed (pseudo-)symmetries,subcells,deviation from standard setting loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.120000 -1 0 0 0.110000 0 1 0 0.040000 0 -1 0 0.050000 0 0 1 0.020000 0 0 -1 0.010000 #?# same style as for the absorption correction routine, e.g.: #?# -1 0 -1 .0424 #:---------------------------------------------------------------------------- #:---------------------------ABSORPTION CORRECTION---------------------------- #:---------------------------------------------------------------------------- _exptl_absorpt_coefficient_mu 0.295 _exptl_absorpt_correction_type none # numerical (using crystal faces), refdelf (using DIFABS) # multi-scan (sadabs, scalepack) _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? # # ; # Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected # in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular # Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, # Eds., Academic Press (New York). # ; # # ; # Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program. # University of G\"ottingen, Germany, 2001. # # \m \\times r = xxx, Tmin/Tmax = yyy # ; # # 'XRed, rev. 1.09, Stoe (Darmstadt, Germany)' #:---------------------------------------------------------------------------- #:------------------------REFLECTION DATA ANALYSIS---------------------------- #:---------------------------------------------------------------------------- _diffrn_reflns_number 24716 #xl _diffrn_reflns_av_R_equivalents 0.0893 #xl _diffrn_reflns_av_sigmaI/netI 0.1638 #xl _diffrn_reflns_limit_h_min -12 #xl _diffrn_reflns_limit_h_max 12 #xl _diffrn_reflns_limit_k_min -13 #xl _diffrn_reflns_limit_k_max 12 #xl _diffrn_reflns_limit_l_min -40 #xl _diffrn_reflns_limit_l_max 40 #xl _diffrn_reflns_theta_min 3.21 #xl _diffrn_reflns_theta_max 27.47 #xl _diffrn_measured_fraction_theta_max 0.995 #xl _diffrn_reflns_theta_full 27.47 #xl _diffrn_measured_fraction_theta_full 0.995 #xl #:---------------------------------------------------------------------------- #:---------------------STRUCTURE SOLUTION AND REFINEMENT---------------------- #:---------------------------------------------------------------------------- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _reflns_number_total 14173 #xl _reflns_number_gt 5818 #xl _reflns_threshold_expression >2sigma(I) #xl _reflns_special_details ? #?# "A description of reflection data not covered by the other data #?# names. It should include details of the Friedel pairs." _refine_ls_structure_factor_coef Fsqd #xl _refine_ls_matrix_type full #xl _refine_ls_weighting_scheme calc #xl _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' #xl _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr #?# mixed --> _refine_special_details #none, undef, noref, refall, refxyz, refU, constr, mixed _refine_ls_extinction_method none #xl _refine_ls_extinction_coef ? #xl _refine_ls_abs_structure_details ? #xl _refine_ls_abs_structure_Flack ? #xl _refine_ls_number_reflns 14173 #xl _refine_ls_number_parameters 727 #xl _refine_ls_number_restraints 0 #xl _refine_ls_R_factor_all 0.2120 #xl _refine_ls_R_factor_gt 0.0703 #xl _refine_ls_wR_factor_ref 0.2016 #xl _refine_ls_wR_factor_gt 0.1554 #xl _refine_ls_goodness_of_fit_ref 0.993 #xl _refine_ls_restrained_S_all 0.993 #xl _refine_ls_shift/su_max 0.002 #xl _refine_ls_shift/su_mean 0.000 #xl _refine_diff_density_max 0.838 #xl _refine_diff_density_min -0.356 #xl _refine_diff_density_rms 0.052 #xl _refine_special_details ? #?# describe twinnung here, e.g.: twin axis: [100], #?# volume fraction of the twin component from refinement: 0.4767 #?# # details of H atom refinement: # 1 common U for all H atoms # riding with U(H)=1.2*U(C) for CH2 and CH, 1.5*U(C) for CH3 # C-bonded H: constr # N-bonded H: constr # O-bonded H: not considered # O-bonded H: O-H fixed to 0.83 \%A, H...H fixed to 1.31 \%A # O-bonded H: 1 common O-H, which refined to ? \%A, # H...H fixed to the 1.57fold of O-H (forcing H-O-H to 105\%) #?# exhaustive(!) comments on disorder here #:---------------------------------------------------------------------------- #:-----------------------------REFERENCES------------------------------------- #:---------------------------------------------------------------------------- _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' # SIR97 # ; # A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. # Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for # crystal structure determination and refinement; J. Appl. Crystallogr. 1999, # 32, 115-119. # ; # 'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)' # 'SHELXD (G. M. Sheldrick. University of G\"ottingen, Germany, unpublished)' # 'SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)' # 'SnB to be completed' # 'DIRDIF to be completed' # 'CRUNCH to be completed' _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_molecular_graphics ORTEP-III # ;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid # Plot Program for Crystal Structure Illustrations, Oak Ridge National # Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ. # Glasgow) used --- SCHAKAL (E. Keller, University of Freiburg (Breisgau), # Germany, 1995). # ; _computing_publication_material ? # ;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version). # --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses). # ; #:---------------------------------------------------------------------------- #:---------------------TABLES AND GEOMETRICAL DATA---------------------------- #:---------------------------------------------------------------------------- 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 0.03444(5) 0.18874(5) 0.615847(16) 0.0462(2) Uani 1 1 d . . . O1 O -0.1658(2) 0.1413(2) 0.59796(7) 0.0499(6) Uani 1 1 d . C . O2 O 0.0990(2) 0.3259(2) 0.57497(7) 0.0513(6) Uani 1 1 d . C . O3 O 0.5725(3) 0.4258(3) 0.61561(10) 0.0899(10) Uani 1 1 d . C . O4 O 0.4710(3) 0.5452(3) 0.56565(9) 0.0687(8) Uani 1 1 d . C . O5 O -0.3043(2) -0.2114(3) 0.68733(9) 0.0660(8) Uani 1 1 d . C . O6 O -0.4603(2) -0.1322(3) 0.64079(8) 0.0584(7) Uani 1 1 d . C . O7 O 0.2993(2) -0.1607(3) 0.77554(8) 0.0576(7) Uani 1 1 d . C . O8 O 0.5130(2) -0.0097(2) 0.75902(7) 0.0565(7) Uani 1 1 d . . . N1 N 0.0133(3) 0.0513(3) 0.66340(8) 0.0422(7) Uani 1 1 d . C . N2 N 0.2361(3) 0.2059(3) 0.64473(8) 0.0403(7) Uani 1 1 d . C . N3 N 0.0795(3) 0.0244(3) 0.57156(9) 0.0497(8) Uani 1 1 d . C . C1 C -0.2604(4) 0.0621(4) 0.61181(12) 0.0472(9) Uani 1 1 d . . . C2 C -0.2316(3) -0.0265(3) 0.64516(11) 0.0440(9) Uani 1 1 d . C . C3 C -0.0988(3) -0.0255(4) 0.66878(11) 0.0467(9) Uani 1 1 d . . . H3 H -0.0913 -0.0877 0.6908 0.056 Uiso 1 1 calc R C . C4 C 0.1381(3) 0.0363(3) 0.68957(10) 0.0391(8) Uani 1 1 d . . . C5 C 0.1519(3) -0.0549(3) 0.72264(11) 0.0460(9) Uani 1 1 d . C . H5 H 0.0741 -0.1084 0.7298 0.055 Uiso 1 1 calc R . . C6 C 0.2778(3) -0.0676(3) 0.74486(11) 0.0436(9) Uani 1 1 d . . . C7 C 0.3938(3) 0.0132(4) 0.73539(11) 0.0448(9) Uani 1 1 d . C . C8 C 0.3816(3) 0.1048(3) 0.70329(11) 0.0460(9) Uani 1 1 d . . . H8 H 0.4597 0.1599 0.6971 0.055 Uiso 1 1 calc R C . C9 C 0.2547(3) 0.1175(3) 0.67952(10) 0.0401(8) Uani 1 1 d . C . C10 C 0.3384(3) 0.2837(3) 0.63264(11) 0.0439(9) Uani 1 1 d . . . H10 H 0.4246 0.2779 0.6480 0.053 Uiso 1 1 calc R C . C11 C 0.3340(3) 0.3765(3) 0.59877(11) 0.0440(9) Uani 1 1 d . C . C12 C 0.2125(4) 0.3962(4) 0.57169(11) 0.0467(9) Uani 1 1 d . . . C13 C 0.2031(4) 0.4980(4) 0.53697(13) 0.0648(11) Uani 1 1 d . C . H13A H 0.1098 0.4921 0.5232 0.097 Uiso 1 1 calc R . . H13B H 0.2620 0.4801 0.5160 0.097 Uiso 1 1 calc R . . H13C H 0.2316 0.5872 0.5493 0.097 Uiso 1 1 calc R . . C14 C 0.4678(4) 0.4496(4) 0.59453(13) 0.0557(10) Uani 1 1 d . . . C15 C 0.6020(4) 0.6205(5) 0.56146(15) 0.0841(14) Uani 1 1 d . . . H15A H 0.6657 0.5602 0.5541 0.101 Uiso 1 1 calc R C . H15B H 0.6404 0.6677 0.5884 0.101 Uiso 1 1 calc R . . C16 C 0.5784(5) 0.7189(5) 0.52664(17) 0.1047(18) Uani 1 1 d . C . H16A H 0.5466 0.6708 0.4998 0.157 Uiso 1 1 calc R . . H16B H 0.6630 0.7758 0.5242 0.157 Uiso 1 1 calc R . . H16C H 0.5104 0.7737 0.5334 0.157 Uiso 1 1 calc R . . C17 C -0.4017(3) 0.0756(4) 0.58892(13) 0.0645(11) Uani 1 1 d . C . H17A H -0.3964 0.1523 0.5705 0.097 Uiso 1 1 calc R . . H17B H -0.4625 0.0881 0.6098 0.097 Uiso 1 1 calc R . . H17C H -0.4362 -0.0050 0.5719 0.097 Uiso 1 1 calc R . . C18 C -0.3324(4) -0.1308(4) 0.65999(12) 0.0488(10) Uani 1 1 d . . . C19 C -0.5611(3) -0.2321(4) 0.65412(13) 0.0596(11) Uani 1 1 d . . . H19A H -0.5673 -0.2197 0.6846 0.072 Uiso 1 1 calc R C . H19B H -0.5364 -0.3218 0.6496 0.072 Uiso 1 1 calc R . . C20 C -0.6951(3) -0.2175(4) 0.62821(13) 0.0704(12) Uani 1 1 d . C . H20A H -0.7198 -0.1293 0.6335 0.106 Uiso 1 1 calc R . . H20B H -0.7647 -0.2854 0.6362 0.106 Uiso 1 1 calc R . . H20C H -0.6874 -0.2283 0.5981 0.106 Uiso 1 1 calc R . . C21 C 0.1923(3) -0.2074(4) 0.79940(11) 0.0525(10) Uani 1 1 d . . . H21A H 0.1142 -0.2529 0.7805 0.063 Uiso 1 1 calc R C . H21B H 0.1625 -0.1321 0.8139 0.063 Uiso 1 1 calc R . . C22 C 0.2470(3) -0.3036(4) 0.83164(12) 0.0553(10) Uani 1 1 d . C . H22A H 0.2689 -0.3815 0.8163 0.066 Uiso 1 1 calc R . . H22B H 0.1754 -0.3354 0.8490 0.066 Uiso 1 1 calc R . . C23 C 0.3722(3) -0.2447(4) 0.86095(11) 0.0526(10) Uani 1 1 d . . . H23A H 0.3507 -0.1662 0.8761 0.063 Uiso 1 1 calc R C . H23B H 0.4444 -0.2139 0.8436 0.063 Uiso 1 1 calc R . . C24 C 0.4253(4) -0.3420(4) 0.89359(12) 0.0573(11) Uani 1 1 d . C . H24A H 0.4412 -0.4229 0.8785 0.069 Uiso 1 1 calc R . . H24B H 0.3549 -0.3685 0.9120 0.069 Uiso 1 1 calc R . . C25 C 0.5561(4) -0.2862(4) 0.92149(12) 0.0578(11) Uani 1 1 d . . . H25A H 0.6268 -0.2603 0.9032 0.069 Uiso 1 1 calc R C . H25B H 0.5405 -0.2051 0.9365 0.069 Uiso 1 1 calc R . . C26 C 0.6072(4) -0.3839(4) 0.95394(12) 0.0615(11) Uani 1 1 d . C . H26A H 0.6206 -0.4656 0.9389 0.074 Uiso 1 1 calc R . . H26B H 0.5370 -0.4083 0.9725 0.074 Uiso 1 1 calc R . . C27 C 0.7400(4) -0.3306(4) 0.98167(12) 0.0619(11) Uani 1 1 d . . . H27A H 0.8104 -0.3068 0.9631 0.074 Uiso 1 1 calc R C . H27B H 0.7268 -0.2484 0.9965 0.074 Uiso 1 1 calc R . . C28 C 0.7907(4) -0.4271(4) 1.01422(12) 0.0615(11) Uani 1 1 d . C . H28A H 0.8035 -0.5093 0.9993 0.074 Uiso 1 1 calc R . . H28B H 0.7201 -0.4508 1.0328 0.074 Uiso 1 1 calc R . . C29 C 0.9228(4) -0.3756(4) 1.04201(12) 0.0629(11) Uani 1 1 d . . . H29A H 0.9936 -0.3525 1.0235 0.076 Uiso 1 1 calc R C . H29B H 0.9102 -0.2931 1.0568 0.076 Uiso 1 1 calc R . . C30 C 0.9724(4) -0.4728(4) 1.07485(12) 0.0634(11) Uani 1 1 d . C . H30A H 0.9856 -0.5552 1.0600 0.076 Uiso 1 1 calc R . . H30B H 0.9015 -0.4963 1.0933 0.076 Uiso 1 1 calc R . . C31 C 1.1036(4) -0.4206(4) 1.10257(13) 0.0675(12) Uani 1 1 d . . . H31A H 1.0905 -0.3376 1.1170 0.081 Uiso 1 1 calc R C . H31B H 1.1746 -0.3981 1.0841 0.081 Uiso 1 1 calc R . . C32 C 1.1538(4) -0.5170(4) 1.13618(13) 0.0687(12) Uani 1 1 d . C . H32A H 1.0823 -0.5407 1.1544 0.082 Uiso 1 1 calc R . . H32B H 1.1685 -0.5995 1.1217 0.082 Uiso 1 1 calc R . . C33 C 1.2833(4) -0.4633(5) 1.16414(14) 0.0829(14) Uani 1 1 d . . . H33A H 1.3548 -0.4410 1.1458 0.099 Uiso 1 1 calc R C . H33B H 1.2688 -0.3798 1.1780 0.099 Uiso 1 1 calc R . . C34 C 1.3336(5) -0.5536(6) 1.19761(15) 0.1051(18) Uani 1 1 d . B . H34A H 1.3574 -0.6350 1.1848 0.126 Uiso 1 1 calc R A 1 H34B H 1.2642 -0.5791 1.2164 0.126 Uiso 1 1 calc R A 1 C35A C 1.4670(13) -0.468(2) 1.2239(5) 0.087(5) Uani 0.58(3) 1 d P B 1 H35A H 1.5353 -0.4422 1.2047 0.104 Uiso 0.58(3) 1 calc PR B 1 H35B H 1.4424 -0.3864 1.2363 0.104 Uiso 0.58(3) 1 calc PR B 1 C36A C 1.5255(9) -0.5574(19) 1.2598(4) 0.084(5) Uani 0.58(3) 1 d P B 1 H36A H 1.4561 -0.5851 1.2779 0.126 Uiso 0.58(3) 1 calc PR B 1 H36B H 1.6037 -0.5069 1.2767 0.126 Uiso 0.58(3) 1 calc PR B 1 H36C H 1.5532 -0.6360 1.2471 0.126 Uiso 0.58(3) 1 calc PR B 1 C35B C 1.472(2) -0.554(4) 1.2257(8) 0.130(9) Uani 0.42(3) 1 d P B 2 H35C H 1.4804 -0.6424 1.2375 0.156 Uiso 0.42(3) 1 calc PR B 2 H35D H 1.5471 -0.5280 1.2091 0.156 Uiso 0.42(3) 1 calc PR B 2 C36B C 1.472(4) -0.465(4) 1.2562(8) 0.176(15) Uani 0.42(3) 1 d P B 2 H36D H 1.4753 -0.3763 1.2443 0.264 Uiso 0.42(3) 1 calc PR B 2 H36E H 1.5505 -0.4691 1.2774 0.264 Uiso 0.42(3) 1 calc PR B 2 H36F H 1.3892 -0.4849 1.2695 0.264 Uiso 0.42(3) 1 calc PR B 2 C37 C 0.6366(3) 0.0670(4) 0.75043(12) 0.0518(10) Uani 1 1 d . . . H37A H 0.6405 0.1600 0.7605 0.062 Uiso 1 1 calc R . . H37B H 0.6419 0.0669 0.7197 0.062 Uiso 1 1 calc R . . C38 C 0.7530(3) 0.0030(4) 0.77374(11) 0.0546(10) Uani 1 1 d . . . H38A H 0.8382 0.0455 0.7646 0.065 Uiso 1 1 calc R . . H38B H 0.7419 -0.0917 0.7649 0.065 Uiso 1 1 calc R . . C39 C 0.7668(3) 0.0114(4) 0.82205(11) 0.0533(10) Uani 1 1 d . . . H39A H 0.6850 -0.0368 0.8317 0.064 Uiso 1 1 calc R . . H39B H 0.7734 0.1055 0.8312 0.064 Uiso 1 1 calc R . . C40 C 0.8916(3) -0.0478(4) 0.84285(11) 0.0542(10) Uani 1 1 d . . . H40A H 0.8797 -0.1435 0.8352 0.065 Uiso 1 1 calc R . . H40B H 0.9710 -0.0057 0.8303 0.065 Uiso 1 1 calc R . . C41 C 0.9239(3) -0.0338(4) 0.89075(11) 0.0555(10) Uani 1 1 d . . . H41A H 0.8478 -0.0810 0.9038 0.067 Uiso 1 1 calc R . . H41B H 0.9321 0.0612 0.8990 0.067 Uiso 1 1 calc R . . C42 C 1.0538(4) -0.0887(4) 0.90834(11) 0.0564(10) Uani 1 1 d . . . H42A H 1.0430 -0.1847 0.9011 0.068 Uiso 1 1 calc R . . H42B H 1.1282 -0.0452 0.8938 0.068 Uiso 1 1 calc R . . C43 C 1.0957(3) -0.0712(4) 0.95584(11) 0.0568(10) Uani 1 1 d . . . H43A H 1.0224 -0.1154 0.9707 0.068 Uiso 1 1 calc R . . H43B H 1.1072 0.0246 0.9634 0.068 Uiso 1 1 calc R . . C44 C 1.2278(4) -0.1282(4) 0.97173(11) 0.0590(11) Uani 1 1 d . . . H44A H 1.2152 -0.2243 0.9647 0.071 Uiso 1 1 calc R . . H44B H 1.3002 -0.0858 0.9562 0.071 Uiso 1 1 calc R . . C45 C 1.2746(4) -0.1091(4) 1.01910(12) 0.0629(11) Uani 1 1 d . . . H45A H 1.2023 -0.1509 1.0348 0.075 Uiso 1 1 calc R . . H45B H 1.2888 -0.0129 1.0262 0.075 Uiso 1 1 calc R . . C46 C 1.4048(4) -0.1678(4) 1.03392(12) 0.0628(11) Uani 1 1 d . . . H46A H 1.3904 -0.2637 1.0266 0.075 Uiso 1 1 calc R . . H46B H 1.4767 -0.1259 1.0181 0.075 Uiso 1 1 calc R . . C47 C 1.4543(4) -0.1505(4) 1.08122(12) 0.0645(11) Uani 1 1 d . . . H47A H 1.3825 -0.1920 1.0972 0.077 Uiso 1 1 calc R . . H47B H 1.4697 -0.0545 1.0886 0.077 Uiso 1 1 calc R . . C48 C 1.5847(4) -0.2110(4) 1.09539(12) 0.0670(12) Uani 1 1 d . . . H48A H 1.5686 -0.3070 1.0880 0.080 Uiso 1 1 calc R . . H48B H 1.6558 -0.1702 1.0790 0.080 Uiso 1 1 calc R . . C49 C 1.6382(4) -0.1946(4) 1.14247(12) 0.0693(12) Uani 1 1 d . . . H49A H 1.6573 -0.0987 1.1498 0.083 Uiso 1 1 calc R . . H49B H 1.5668 -0.2336 1.1590 0.083 Uiso 1 1 calc R . . C50 C 1.7657(4) -0.2591(4) 1.15564(12) 0.0663(12) Uani 1 1 d . . . H50A H 1.7461 -0.3548 1.1480 0.080 Uiso 1 1 calc R . . H50B H 1.8366 -0.2200 1.1389 0.080 Uiso 1 1 calc R . . C51 C 1.8220(4) -0.2451(5) 1.20219(13) 0.0750(13) Uani 1 1 d . . . H51A H 1.8409 -0.1495 1.2100 0.090 Uiso 1 1 calc R . . H51B H 1.7521 -0.2856 1.2190 0.090 Uiso 1 1 calc R . . C52 C 1.9490(4) -0.3081(5) 1.21406(15) 0.0924(15) Uani 1 1 d . . . H52A H 1.9294 -0.4042 1.2091 0.139 Uiso 1 1 calc R . . H52B H 1.9821 -0.2893 1.2440 0.139 Uiso 1 1 calc R . . H52C H 2.0179 -0.2715 1.1968 0.139 Uiso 1 1 calc R . . C53 C -0.0004(4) -0.0929(4) 0.56578(14) 0.0661(12) Uani 1 1 d . . . H53 H -0.0722 -0.1099 0.5824 0.079 Uiso 1 1 calc R C . C54 C 0.0164(5) -0.1893(5) 0.53704(17) 0.0802(14) Uani 1 1 d . C . H54 H -0.0427 -0.2702 0.5341 0.096 Uiso 1 1 calc R . . C55 C 0.1203(6) -0.1669(5) 0.51253(14) 0.0811(15) Uani 1 1 d . . . H55 H 0.1328 -0.2307 0.4920 0.097 Uiso 1 1 calc R C . C56 C 0.2062(5) -0.0479(5) 0.51898(14) 0.0797(14) Uani 1 1 d . C . H56 H 0.2797 -0.0297 0.5031 0.096 Uiso 1 1 calc R . . C57 C 0.1832(4) 0.0436(3) 0.54874(11) 0.0644(11) Uani 1 1 d . . . H57 H 0.2435 0.1236 0.5532 0.077 Uiso 1 1 calc R C . N4A N -0.0009(4) 0.3699(3) 0.65490(11) 0.053(4) Uani 0.591(10) 1 d PR C 3 C58A C 0.1065(4) 0.4446(3) 0.68050(11) 0.066(4) Uani 0.591(10) 1 d PR C 3 H58A H 0.1946 0.4195 0.6825 0.079 Uiso 0.591(10) 1 calc PR C 3 C59A C 0.0835(4) 0.5566(3) 0.70318(11) 0.072(4) Uani 0.591(10) 1 d PR C 3 H59A H 0.1561 0.6072 0.7205 0.087 Uiso 0.591(10) 1 calc PR C 3 C60A C -0.0469(4) 0.5938(3) 0.70026(11) 0.075(4) Uani 0.591(10) 1 d PR C 3 H60A H -0.0624 0.6696 0.7156 0.091 Uiso 0.591(10) 1 calc PR C 3 C61A C -0.1542(4) 0.5191(3) 0.67466(11) 0.075(3) Uani 0.591(10) 1 d PR C 3 H61A H -0.2424 0.5442 0.6727 0.091 Uiso 0.591(10) 1 calc PR C 3 C62A C -0.1313(4) 0.4071(3) 0.65198(11) 0.064(3) Uani 0.591(10) 1 d PR C 3 H62A H -0.2039 0.3565 0.6347 0.077 Uiso 0.591(10) 1 calc PR C 3 N4B N -0.0223(11) 0.3545(8) 0.6580(2) 0.051(5) Uani 0.409(10) 1 d PG C 4 C58B C 0.0763(10) 0.4637(10) 0.6692(3) 0.041(4) Uani 0.409(10) 1 d PG C 4 H58B H 0.1644 0.4642 0.6616 0.049 Uiso 0.409(10) 1 calc PR C 4 C59B C 0.0446(12) 0.5723(8) 0.6917(4) 0.060(4) Uani 0.409(10) 1 d PG C 4 H59B H 0.1113 0.6461 0.6993 0.072 Uiso 0.409(10) 1 calc PR C 4 C60B C -0.0857(12) 0.5716(9) 0.7030(3) 0.067(4) Uani 0.409(10) 1 d PG C 4 H60B H -0.1071 0.6450 0.7182 0.080 Uiso 0.409(10) 1 calc PR C 4 C61B C -0.1842(8) 0.4623(13) 0.6917(4) 0.101(7) Uani 0.409(10) 1 d PG C 4 H61B H -0.2723 0.4618 0.6994 0.121 Uiso 0.409(10) 1 calc PR C 4 C62B C -0.1526(10) 0.3538(11) 0.6692(4) 0.096(6) Uani 0.409(10) 1 d PG C 4 H62B H -0.2192 0.2799 0.6616 0.115 Uiso 0.409(10) 1 calc PR C 4 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 0.0403(3) 0.0480(4) 0.0475(3) 0.0018(3) -0.0061(2) 0.0077(2) O1 0.0446(15) 0.0510(16) 0.0514(16) 0.0019(13) -0.0079(12) 0.0103(13) O2 0.0500(15) 0.0486(16) 0.0525(16) 0.0069(12) -0.0060(12) 0.0087(13) O3 0.0486(17) 0.097(2) 0.116(3) 0.040(2) -0.0069(17) -0.0045(16) O4 0.0575(18) 0.0722(19) 0.073(2) 0.0193(16) 0.0074(14) -0.0027(15) O5 0.0519(16) 0.0658(19) 0.077(2) 0.0144(16) -0.0024(14) 0.0044(14) O6 0.0347(14) 0.0665(18) 0.0698(18) 0.0101(14) -0.0044(13) 0.0016(13) O7 0.0416(14) 0.0766(19) 0.0578(17) 0.0306(15) 0.0049(13) 0.0199(13) O8 0.0386(14) 0.0720(18) 0.0557(16) 0.0207(14) -0.0102(12) 0.0104(13) N1 0.0378(17) 0.0458(18) 0.0409(18) -0.0020(14) -0.0064(13) 0.0092(15) N2 0.0447(17) 0.0374(17) 0.0385(17) 0.0032(14) -0.0030(13) 0.0125(14) N3 0.055(2) 0.048(2) 0.0434(19) 0.0026(15) -0.0093(16) 0.0145(17) C1 0.044(2) 0.050(2) 0.046(2) -0.0088(19) -0.0049(18) 0.013(2) C2 0.037(2) 0.045(2) 0.050(2) -0.0044(19) 0.0004(17) 0.0083(18) C3 0.047(2) 0.050(2) 0.042(2) -0.0002(18) -0.0042(17) 0.0134(19) C4 0.040(2) 0.040(2) 0.036(2) -0.0035(17) -0.0043(16) 0.0109(17) C5 0.041(2) 0.048(2) 0.049(2) 0.0045(19) 0.0017(17) 0.0131(17) C6 0.044(2) 0.046(2) 0.041(2) 0.0058(18) -0.0033(17) 0.0129(18) C7 0.039(2) 0.054(2) 0.040(2) 0.0012(19) -0.0079(17) 0.0117(18) C8 0.037(2) 0.051(2) 0.048(2) 0.0040(19) -0.0047(17) 0.0072(17) C9 0.040(2) 0.041(2) 0.038(2) -0.0001(17) -0.0056(16) 0.0086(17) C10 0.040(2) 0.046(2) 0.046(2) 0.0003(19) -0.0018(17) 0.0100(18) C11 0.041(2) 0.045(2) 0.045(2) 0.0013(18) -0.0022(17) 0.0071(17) C12 0.054(2) 0.039(2) 0.046(2) -0.0037(18) 0.0000(19) 0.0085(19) C13 0.064(3) 0.057(3) 0.066(3) 0.018(2) -0.014(2) 0.005(2) C14 0.054(3) 0.060(3) 0.053(3) 0.001(2) 0.003(2) 0.011(2) C15 0.082(3) 0.084(4) 0.088(4) -0.002(3) 0.035(3) -0.007(3) C16 0.129(4) 0.076(4) 0.114(4) 0.019(3) 0.054(4) -0.007(3) C17 0.044(2) 0.074(3) 0.071(3) 0.016(2) -0.013(2) 0.010(2) C18 0.046(2) 0.052(3) 0.049(2) -0.008(2) -0.0004(19) 0.016(2) C19 0.050(2) 0.060(3) 0.067(3) -0.002(2) 0.003(2) 0.006(2) C20 0.042(2) 0.081(3) 0.082(3) -0.006(2) -0.006(2) 0.000(2) C21 0.041(2) 0.064(3) 0.052(2) 0.013(2) -0.0002(19) 0.0072(19) C22 0.046(2) 0.066(3) 0.051(2) 0.016(2) -0.0038(18) 0.0036(19) C23 0.049(2) 0.057(3) 0.048(2) 0.0111(19) -0.0060(18) 0.0043(19) C24 0.054(2) 0.060(3) 0.054(2) 0.018(2) -0.0036(19) 0.003(2) C25 0.056(2) 0.062(3) 0.051(2) 0.017(2) -0.0098(19) 0.004(2) C26 0.053(2) 0.065(3) 0.063(3) 0.020(2) -0.007(2) 0.004(2) C27 0.056(2) 0.069(3) 0.054(3) 0.017(2) -0.0146(19) 0.002(2) C28 0.053(2) 0.068(3) 0.059(3) 0.018(2) -0.0102(19) 0.007(2) C29 0.050(2) 0.069(3) 0.063(3) 0.015(2) -0.013(2) 0.004(2) C30 0.052(2) 0.072(3) 0.061(3) 0.021(2) -0.010(2) 0.004(2) C31 0.055(2) 0.075(3) 0.067(3) 0.011(2) -0.013(2) 0.009(2) C32 0.056(3) 0.081(3) 0.063(3) 0.014(2) -0.015(2) 0.007(2) C33 0.064(3) 0.108(4) 0.070(3) 0.002(3) -0.018(2) 0.010(3) C34 0.073(3) 0.173(6) 0.067(3) 0.021(4) -0.016(3) 0.028(3) C35A 0.074(6) 0.094(11) 0.086(9) 0.040(9) -0.028(6) 0.023(7) C36A 0.069(6) 0.115(12) 0.061(7) 0.024(6) -0.027(5) 0.025(6) C35B 0.118(14) 0.17(2) 0.109(18) 0.049(18) -0.012(11) 0.066(17) C36B 0.28(4) 0.13(2) 0.103(17) -0.004(19) 0.00(2) -0.01(2) C37 0.039(2) 0.061(3) 0.053(2) 0.006(2) -0.0072(17) 0.0081(19) C38 0.042(2) 0.067(3) 0.052(3) 0.006(2) -0.0056(18) 0.0107(19) C39 0.040(2) 0.066(3) 0.054(3) 0.006(2) -0.0021(18) 0.0123(19) C40 0.043(2) 0.069(3) 0.050(2) 0.003(2) -0.0046(18) 0.0120(19) C41 0.048(2) 0.063(3) 0.053(3) 0.009(2) -0.0028(19) 0.007(2) C42 0.052(2) 0.063(3) 0.052(3) 0.003(2) -0.0035(19) 0.008(2) C43 0.050(2) 0.067(3) 0.050(3) 0.004(2) -0.0069(18) 0.007(2) C44 0.064(3) 0.064(3) 0.046(2) 0.006(2) -0.0074(19) 0.009(2) C45 0.062(3) 0.068(3) 0.053(3) 0.010(2) -0.006(2) 0.002(2) C46 0.058(2) 0.068(3) 0.057(3) 0.010(2) -0.014(2) 0.008(2) C47 0.067(3) 0.063(3) 0.058(3) 0.009(2) -0.010(2) 0.003(2) C48 0.068(3) 0.065(3) 0.062(3) 0.009(2) -0.014(2) 0.006(2) C49 0.072(3) 0.071(3) 0.057(3) 0.006(2) -0.014(2) 0.003(2) C50 0.067(3) 0.065(3) 0.059(3) 0.004(2) -0.015(2) 0.003(2) C51 0.070(3) 0.086(3) 0.063(3) 0.002(2) -0.009(2) 0.006(3) C52 0.086(3) 0.092(4) 0.090(4) 0.013(3) -0.024(3) 0.008(3) C53 0.049(2) 0.064(3) 0.082(3) -0.015(3) -0.007(2) 0.011(2) C54 0.073(3) 0.064(3) 0.096(4) -0.031(3) -0.026(3) 0.017(3) C55 0.117(4) 0.078(4) 0.051(3) -0.018(3) -0.018(3) 0.057(3) C56 0.128(4) 0.066(3) 0.060(3) 0.017(3) 0.036(3) 0.042(3) C57 0.092(3) 0.051(3) 0.055(3) 0.011(2) 0.023(2) 0.016(2) N4A 0.036(5) 0.065(8) 0.059(7) 0.017(6) 0.005(5) 0.009(5) C58A 0.055(6) 0.076(7) 0.061(6) 0.012(5) -0.021(4) 0.015(5) C59A 0.061(6) 0.063(6) 0.089(8) -0.029(5) -0.022(5) 0.023(5) C60A 0.036(5) 0.068(7) 0.120(10) -0.015(6) 0.010(5) -0.001(5) C61A 0.045(5) 0.063(6) 0.116(9) -0.029(6) -0.017(5) 0.026(5) C62A 0.038(5) 0.054(5) 0.092(7) -0.027(5) -0.025(4) 0.009(4) N4B 0.057(8) 0.050(9) 0.041(9) -0.024(6) -0.013(6) 0.005(7) C58B 0.013(5) 0.051(8) 0.058(8) -0.012(6) -0.011(5) 0.014(5) C59B 0.045(8) 0.055(9) 0.076(9) -0.003(7) 0.020(8) -0.019(7) C60B 0.076(9) 0.065(10) 0.062(10) -0.008(8) 0.002(7) 0.030(7) C61B 0.067(9) 0.152(17) 0.077(11) -0.046(11) -0.010(7) 0.011(10) C62B 0.102(12) 0.126(15) 0.065(10) -0.020(10) -0.007(8) 0.055(10) 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 O2 1.999(2) . ? Fe1 O1 2.000(2) . ? Fe1 N1 2.059(3) . ? Fe1 N2 2.085(3) . ? Fe1 N3 2.283(3) . ? Fe1 N4A 2.283(4) . ? Fe1 N4B 2.297(8) . ? O1 C1 1.280(4) . ? O2 C12 1.273(4) . ? O3 C14 1.215(4) . ? O4 C14 1.329(4) . ? O4 C15 1.447(4) . ? O5 C18 1.219(4) . ? O6 C18 1.338(4) . ? O6 C19 1.435(4) . ? O7 C6 1.367(4) . ? O7 C21 1.419(4) . ? O8 C7 1.366(4) . ? O8 C37 1.427(4) . ? N1 C3 1.307(4) . ? N1 C4 1.428(4) . ? N2 C10 1.304(4) . ? N2 C9 1.425(4) . ? N3 C57 1.331(4) . ? N3 C53 1.335(5) . ? C1 C2 1.408(5) . ? C1 C17 1.521(4) . ? C2 C3 1.433(4) . ? C2 C18 1.481(5) . ? C3 H3 0.9400 . ? C4 C5 1.399(4) . ? C4 C9 1.406(4) . ? C5 C6 1.378(4) . ? C5 H5 0.9400 . ? C6 C7 1.394(4) . ? C7 C8 1.378(4) . ? C8 C9 1.407(4) . ? C8 H8 0.9400 . ? C10 C11 1.424(5) . ? C10 H10 0.9400 . ? C11 C12 1.427(5) . ? C11 C14 1.463(5) . ? C12 C13 1.506(5) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C15 C16 1.500(6) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C19 C20 1.498(5) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 C22 1.507(4) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C22 C23 1.508(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C23 C24 1.518(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 C25 1.519(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 C26 1.510(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C26 C27 1.525(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C27 C28 1.502(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C28 C29 1.516(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C29 C30 1.510(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 C31 1.510(5) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 C32 1.522(5) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C32 C33 1.505(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C33 C34 1.477(6) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C34 C35B 1.54(2) . ? C34 C35A 1.618(16) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C35A C36A 1.55(2) . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C36A H36A 0.9700 . ? C36A H36B 0.9700 . ? C36A H36C 0.9700 . ? C35B C36B 1.31(4) . ? C35B H35C 0.9800 . ? C35B H35D 0.9800 . ? C36B H36D 0.9700 . ? C36B H36E 0.9700 . ? C36B H36F 0.9700 . ? C37 C38 1.509(4) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C38 C39 1.515(5) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C39 C40 1.522(4) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C40 C41 1.507(5) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C41 C42 1.514(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C42 C43 1.507(5) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C43 C44 1.530(5) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C44 C45 1.512(5) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C45 C46 1.515(5) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C46 C47 1.513(5) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C47 C48 1.523(5) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C48 C49 1.514(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C49 C50 1.513(5) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C50 C51 1.503(5) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C51 C52 1.492(5) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C53 C54 1.365(5) . ? C53 H53 0.9400 . ? C54 C55 1.369(6) . ? C54 H54 0.9400 . ? C55 C56 1.379(6) . ? C55 H55 0.9400 . ? C56 C57 1.371(5) . ? C56 H56 0.9400 . ? C57 H57 0.9400 . ? N4A C58A 1.3900 . ? N4A C62A 1.3900 . ? C58A C59A 1.3900 . ? C58A H58A 0.9400 . ? C59A C60A 1.3900 . ? C59A H59A 0.9400 . ? C60A C61A 1.3900 . ? C60A H60A 0.9400 . ? C61A C62A 1.3900 . ? C61A H61A 0.9400 . ? C62A H62A 0.9400 . ? N4B C58B 1.3900 . ? N4B C62B 1.3900 . ? C58B C59B 1.3900 . ? C58B H58B 0.9400 . ? C59B C60B 1.3900 . ? C59B H59B 0.9400 . ? C60B C61B 1.3900 . ? C60B H60B 0.9400 . ? C61B C62B 1.3900 . ? C61B H61B 0.9400 . ? C62B H62B 0.9400 . ? 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 O2 Fe1 O1 106.15(10) . . ? O2 Fe1 N1 167.21(10) . . ? O1 Fe1 N1 86.63(10) . . ? O2 Fe1 N2 86.65(10) . . ? O1 Fe1 N2 167.19(11) . . ? N1 Fe1 N2 80.57(11) . . ? O2 Fe1 N3 89.27(11) . . ? O1 Fe1 N3 90.58(10) . . ? N1 Fe1 N3 89.97(11) . . ? N2 Fe1 N3 89.09(10) . . ? O2 Fe1 N4A 84.32(11) . . ? O1 Fe1 N4A 91.52(12) . . ? N1 Fe1 N4A 96.21(11) . . ? N2 Fe1 N4A 90.20(12) . . ? N3 Fe1 N4A 173.58(13) . . ? O2 Fe1 N4B 90.2(2) . . ? O1 Fe1 N4B 86.5(3) . . ? N1 Fe1 N4B 91.2(2) . . ? N2 Fe1 N4B 94.1(3) . . ? N3 Fe1 N4B 176.8(3) . . ? N4A Fe1 N4B 6.9(3) . . ? C1 O1 Fe1 134.8(2) . . ? C12 O2 Fe1 134.6(2) . . ? C14 O4 C15 117.5(3) . . ? C18 O6 C19 116.8(3) . . ? C6 O7 C21 119.2(3) . . ? C7 O8 C37 118.3(3) . . ? C3 N1 C4 120.2(3) . . ? C3 N1 Fe1 125.8(2) . . ? C4 N1 Fe1 113.8(2) . . ? C10 N2 C9 121.6(3) . . ? C10 N2 Fe1 125.8(2) . . ? C9 N2 Fe1 112.6(2) . . ? C57 N3 C53 116.9(3) . . ? C57 N3 Fe1 121.4(3) . . ? C53 N3 Fe1 121.7(3) . . ? O1 C1 C2 121.5(3) . . ? O1 C1 C17 113.2(3) . . ? C2 C1 C17 125.3(4) . . ? C1 C2 C3 123.1(3) . . ? C1 C2 C18 124.9(3) . . ? C3 C2 C18 112.0(3) . . ? N1 C3 C2 127.8(3) . . ? N1 C3 H3 116.1 . . ? C2 C3 H3 116.1 . . ? C5 C4 C9 119.1(3) . . ? C5 C4 N1 124.9(3) . . ? C9 C4 N1 116.0(3) . . ? C6 C5 C4 121.0(3) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? O7 C6 C5 123.8(3) . . ? O7 C6 C7 115.8(3) . . ? C5 C6 C7 120.3(3) . . ? O8 C7 C8 125.5(3) . . ? O8 C7 C6 115.1(3) . . ? C8 C7 C6 119.3(3) . . ? C7 C8 C9 121.4(3) . . ? C7 C8 H8 119.3 . . ? C9 C8 H8 119.3 . . ? C4 C9 C8 118.8(3) . . ? C4 C9 N2 117.0(3) . . ? C8 C9 N2 124.1(3) . . ? N2 C10 C11 127.3(3) . . ? N2 C10 H10 116.4 . . ? C11 C10 H10 116.4 . . ? C10 C11 C12 123.8(3) . . ? C10 C11 C14 112.8(3) . . ? C12 C11 C14 123.4(3) . . ? O2 C12 C11 121.6(3) . . ? O2 C12 C13 113.3(3) . . ? C11 C12 C13 125.2(3) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O3 C14 O4 120.3(4) . . ? O3 C14 C11 123.2(4) . . ? O4 C14 C11 116.5(3) . . ? O4 C15 C16 107.0(4) . . ? O4 C15 H15A 110.3 . . ? C16 C15 H15A 110.3 . . ? O4 C15 H15B 110.3 . . ? C16 C15 H15B 110.3 . . ? H15A C15 H15B 108.6 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C1 C17 H17A 109.5 . . ? C1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O5 C18 O6 121.0(4) . . ? O5 C18 C2 124.0(3) . . ? O6 C18 C2 115.0(3) . . ? O6 C19 C20 108.0(3) . . ? O6 C19 H19A 110.1 . . ? C20 C19 H19A 110.1 . . ? O6 C19 H19B 110.1 . . ? C20 C19 H19B 110.1 . . ? H19A C19 H19B 108.4 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O7 C21 C22 107.3(3) . . ? O7 C21 H21A 110.3 . . ? C22 C21 H21A 110.3 . . ? O7 C21 H21B 110.3 . . ? C22 C21 H21B 110.3 . . ? H21A C21 H21B 108.5 . . ? C21 C22 C23 114.3(3) . . ? C21 C22 H22A 108.7 . . ? C23 C22 H22A 108.7 . . ? C21 C22 H22B 108.7 . . ? C23 C22 H22B 108.7 . . ? H22A C22 H22B 107.6 . . ? C22 C23 C24 113.8(3) . . ? C22 C23 H23A 108.8 . . ? C24 C23 H23A 108.8 . . ? C22 C23 H23B 108.8 . . ? C24 C23 H23B 108.8 . . ? H23A C23 H23B 107.7 . . ? C23 C24 C25 114.1(3) . . ? C23 C24 H24A 108.7 . . ? C25 C24 H24A 108.7 . . ? C23 C24 H24B 108.7 . . ? C25 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C26 C25 C24 113.5(3) . . ? C26 C25 H25A 108.9 . . ? C24 C25 H25A 108.9 . . ? C26 C25 H25B 108.9 . . ? C24 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? C25 C26 C27 114.3(3) . . ? C25 C26 H26A 108.7 . . ? C27 C26 H26A 108.7 . . ? C25 C26 H26B 108.7 . . ? C27 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? C28 C27 C26 114.4(3) . . ? C28 C27 H27A 108.7 . . ? C26 C27 H27A 108.7 . . ? C28 C27 H27B 108.7 . . ? C26 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C27 C28 C29 115.0(3) . . ? C27 C28 H28A 108.5 . . ? C29 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? C29 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C30 C29 C28 114.7(3) . . ? C30 C29 H29A 108.6 . . ? C28 C29 H29A 108.6 . . ? C30 C29 H29B 108.6 . . ? C28 C29 H29B 108.6 . . ? H29A C29 H29B 107.6 . . ? C29 C30 C31 114.4(3) . . ? C29 C30 H30A 108.7 . . ? C31 C30 H30A 108.7 . . ? C29 C30 H30B 108.7 . . ? C31 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? C30 C31 C32 114.9(3) . . ? C30 C31 H31A 108.5 . . ? C32 C31 H31A 108.5 . . ? C30 C31 H31B 108.5 . . ? C32 C31 H31B 108.5 . . ? H31A C31 H31B 107.5 . . ? C33 C32 C31 114.6(4) . . ? C33 C32 H32A 108.6 . . ? C31 C32 H32A 108.6 . . ? C33 C32 H32B 108.6 . . ? C31 C32 H32B 108.6 . . ? H32A C32 H32B 107.6 . . ? C34 C33 C32 116.0(4) . . ? C34 C33 H33A 108.3 . . ? C32 C33 H33A 108.3 . . ? C34 C33 H33B 108.3 . . ? C32 C33 H33B 108.3 . . ? H33A C33 H33B 107.4 . . ? C33 C34 C35B 132.8(15) . . ? C33 C34 C35A 105.2(7) . . ? C35B C34 C35A 31.8(10) . . ? C33 C34 H34A 110.7 . . ? C35B C34 H34A 83.9 . . ? C35A C34 H34A 110.7 . . ? C33 C34 H34B 110.7 . . ? C35B C34 H34B 105.6 . . ? C35A C34 H34B 110.7 . . ? H34A C34 H34B 108.8 . . ? C36A C35A C34 108.0(15) . . ? C36A C35A H35A 110.1 . . ? C34 C35A H35A 110.1 . . ? C36A C35A H35B 110.1 . . ? C34 C35A H35B 110.1 . . ? H35A C35A H35B 108.4 . . ? C36B C35B C34 105(3) . . ? C36B C35B H35C 110.7 . . ? C34 C35B H35C 110.7 . . ? C36B C35B H35D 110.7 . . ? C34 C35B H35D 110.7 . . ? H35C C35B H35D 108.8 . . ? C35B C36B H36D 109.5 . . ? C35B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C35B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? O8 C37 C38 107.3(3) . . ? O8 C37 H37A 110.2 . . ? C38 C37 H37A 110.2 . . ? O8 C37 H37B 110.2 . . ? C38 C37 H37B 110.2 . . ? H37A C37 H37B 108.5 . . ? C37 C38 C39 115.7(3) . . ? C37 C38 H38A 108.4 . . ? C39 C38 H38A 108.4 . . ? C37 C38 H38B 108.4 . . ? C39 C38 H38B 108.4 . . ? H38A C38 H38B 107.4 . . ? C38 C39 C40 112.2(3) . . ? C38 C39 H39A 109.2 . . ? C40 C39 H39A 109.2 . . ? C38 C39 H39B 109.2 . . ? C40 C39 H39B 109.2 . . ? H39A C39 H39B 107.9 . . ? C41 C40 C39 117.2(3) . . ? C41 C40 H40A 108.0 . . ? C39 C40 H40A 108.0 . . ? C41 C40 H40B 108.0 . . ? C39 C40 H40B 108.0 . . ? H40A C40 H40B 107.2 . . ? C40 C41 C42 113.4(3) . . ? C40 C41 H41A 108.9 . . ? C42 C41 H41A 108.9 . . ? C40 C41 H41B 108.9 . . ? C42 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C43 C42 C41 116.0(3) . . ? C43 C42 H42A 108.3 . . ? C41 C42 H42A 108.3 . . ? C43 C42 H42B 108.3 . . ? C41 C42 H42B 108.3 . . ? H42A C42 H42B 107.4 . . ? C42 C43 C44 113.7(3) . . ? C42 C43 H43A 108.8 . . ? C44 C43 H43A 108.8 . . ? C42 C43 H43B 108.8 . . ? C44 C43 H43B 108.8 . . ? H43A C43 H43B 107.7 . . ? C45 C44 C43 115.0(3) . . ? C45 C44 H44A 108.5 . . ? C43 C44 H44A 108.5 . . ? C45 C44 H44B 108.5 . . ? C43 C44 H44B 108.5 . . ? H44A C44 H44B 107.5 . . ? C44 C45 C46 113.7(3) . . ? C44 C45 H45A 108.8 . . ? C46 C45 H45A 108.8 . . ? C44 C45 H45B 108.8 . . ? C46 C45 H45B 108.8 . . ? H45A C45 H45B 107.7 . . ? C47 C46 C45 115.0(3) . . ? C47 C46 H46A 108.5 . . ? C45 C46 H46A 108.5 . . ? C47 C46 H46B 108.5 . . ? C45 C46 H46B 108.5 . . ? H46A C46 H46B 107.5 . . ? C46 C47 C48 114.1(3) . . ? C46 C47 H47A 108.7 . . ? C48 C47 H47A 108.7 . . ? C46 C47 H47B 108.7 . . ? C48 C47 H47B 108.7 . . ? H47A C47 H47B 107.6 . . ? C49 C48 C47 115.6(4) . . ? C49 C48 H48A 108.4 . . ? C47 C48 H48A 108.4 . . ? C49 C48 H48B 108.4 . . ? C47 C48 H48B 108.4 . . ? H48A C48 H48B 107.4 . . ? C50 C49 C48 114.2(4) . . ? C50 C49 H49A 108.7 . . ? C48 C49 H49A 108.7 . . ? C50 C49 H49B 108.7 . . ? C48 C49 H49B 108.7 . . ? H49A C49 H49B 107.6 . . ? C51 C50 C49 115.9(4) . . ? C51 C50 H50A 108.3 . . ? C49 C50 H50A 108.3 . . ? C51 C50 H50B 108.3 . . ? C49 C50 H50B 108.3 . . ? H50A C50 H50B 107.4 . . ? C52 C51 C50 114.6(4) . . ? C52 C51 H51A 108.6 . . ? C50 C51 H51A 108.6 . . ? C52 C51 H51B 108.6 . . ? C50 C51 H51B 108.6 . . ? H51A C51 H51B 107.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N3 C53 C54 123.5(4) . . ? N3 C53 H53 118.3 . . ? C54 C53 H53 118.3 . . ? C53 C54 C55 119.4(4) . . ? C53 C54 H54 120.3 . . ? C55 C54 H54 120.3 . . ? C54 C55 C56 117.8(4) . . ? C54 C55 H55 121.1 . . ? C56 C55 H55 121.1 . . ? C57 C56 C55 119.3(4) . . ? C57 C56 H56 120.3 . . ? C55 C56 H56 120.3 . . ? N3 C57 C56 123.0(4) . . ? N3 C57 H57 118.5 . . ? C56 C57 H57 118.5 . . ? C58A N4A C62A 120.0 . . ? C58A N4A Fe1 120.87(9) . . ? C62A N4A Fe1 119.11(9) . . ? C59A C58A N4A 120.0 . . ? C59A C58A H58A 120.0 . . ? N4A C58A H58A 120.0 . . ? C60A C59A C58A 120.0 . . ? C60A C59A H59A 120.0 . . ? C58A C59A H59A 120.0 . . ? C59A C60A C61A 120.0 . . ? C59A C60A H60A 120.0 . . ? C61A C60A H60A 120.0 . . ? C62A C61A C60A 120.0 . . ? C62A C61A H61A 120.0 . . ? C60A C61A H61A 120.0 . . ? C61A C62A N4A 120.0 . . ? C61A C62A H62A 120.0 . . ? N4A C62A H62A 120.0 . . ? C58B N4B C62B 120.0 . . ? C58B N4B Fe1 117.3(6) . . ? C62B N4B Fe1 122.5(6) . . ? C59B C58B N4B 120.0 . . ? C59B C58B H58B 120.0 . . ? N4B C58B H58B 120.0 . . ? C58B C59B C60B 120.0 . . ? C58B C59B H59B 120.0 . . ? C60B C59B H59B 120.0 . . ? C61B C60B C59B 120.0 . . ? C61B C60B H60B 120.0 . . ? C59B C60B H60B 120.0 . . ? C62B C61B C60B 120.0 . . ? C62B C61B H61B 120.0 . . ? C60B C61B H61B 120.0 . . ? C61B C62B N4B 120.0 . . ? C61B C62B H62B 120.0 . . ? N4B C62B H62B 120.0 . . ? 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 O2 Fe1 O1 C1 -179.3(3) . . . . ? N1 Fe1 O1 C1 1.4(3) . . . . ? N2 Fe1 O1 C1 2.9(6) . . . . ? N3 Fe1 O1 C1 91.3(3) . . . . ? N4A Fe1 O1 C1 -94.7(3) . . . . ? N4B Fe1 O1 C1 -90.0(4) . . . . ? O1 Fe1 O2 C12 176.0(3) . . . . ? N1 Fe1 O2 C12 -6.9(6) . . . . ? N2 Fe1 O2 C12 -4.4(3) . . . . ? N3 Fe1 O2 C12 -93.6(3) . . . . ? N4A Fe1 O2 C12 86.1(3) . . . . ? N4B Fe1 O2 C12 89.6(4) . . . . ? O2 Fe1 N1 C3 -173.4(4) . . . . ? O1 Fe1 N1 C3 3.7(3) . . . . ? N2 Fe1 N1 C3 -176.0(3) . . . . ? N3 Fe1 N1 C3 -86.9(3) . . . . ? N4A Fe1 N1 C3 94.9(3) . . . . ? N4B Fe1 N1 C3 90.1(4) . . . . ? O2 Fe1 N1 C4 1.4(6) . . . . ? O1 Fe1 N1 C4 178.6(2) . . . . ? N2 Fe1 N1 C4 -1.1(2) . . . . ? N3 Fe1 N1 C4 88.0(2) . . . . ? N4A Fe1 N1 C4 -90.3(2) . . . . ? N4B Fe1 N1 C4 -95.0(3) . . . . ? O2 Fe1 N2 C10 -0.5(3) . . . . ? O1 Fe1 N2 C10 177.5(4) . . . . ? N1 Fe1 N2 C10 179.0(3) . . . . ? N3 Fe1 N2 C10 88.9(3) . . . . ? N4A Fe1 N2 C10 -84.8(3) . . . . ? N4B Fe1 N2 C10 -90.5(3) . . . . ? O2 Fe1 N2 C9 -178.2(2) . . . . ? O1 Fe1 N2 C9 -0.3(6) . . . . ? N1 Fe1 N2 C9 1.2(2) . . . . ? N3 Fe1 N2 C9 -88.9(2) . . . . ? N4A Fe1 N2 C9 97.5(2) . . . . ? N4B Fe1 N2 C9 91.8(3) . . . . ? O2 Fe1 N3 C57 33.8(2) . . . . ? O1 Fe1 N3 C57 139.9(2) . . . . ? N1 Fe1 N3 C57 -133.5(2) . . . . ? N2 Fe1 N3 C57 -52.9(3) . . . . ? N4A Fe1 N3 C57 30.8(11) . . . . ? N4B Fe1 N3 C57 115(5) . . . . ? O2 Fe1 N3 C53 -143.0(3) . . . . ? O1 Fe1 N3 C53 -36.9(3) . . . . ? N1 Fe1 N3 C53 49.8(3) . . . . ? N2 Fe1 N3 C53 130.3(3) . . . . ? N4A Fe1 N3 C53 -146.0(10) . . . . ? N4B Fe1 N3 C53 -62(5) . . . . ? Fe1 O1 C1 C2 -6.3(5) . . . . ? Fe1 O1 C1 C17 173.4(2) . . . . ? O1 C1 C2 C3 6.5(5) . . . . ? C17 C1 C2 C3 -173.1(3) . . . . ? O1 C1 C2 C18 -173.3(3) . . . . ? C17 C1 C2 C18 7.1(6) . . . . ? C4 N1 C3 C2 -178.7(3) . . . . ? Fe1 N1 C3 C2 -4.1(5) . . . . ? C1 C2 C3 N1 -1.3(6) . . . . ? C18 C2 C3 N1 178.5(3) . . . . ? C3 N1 C4 C5 -1.7(5) . . . . ? Fe1 N1 C4 C5 -176.9(3) . . . . ? C3 N1 C4 C9 176.0(3) . . . . ? Fe1 N1 C4 C9 0.8(4) . . . . ? C9 C4 C5 C6 -1.0(5) . . . . ? N1 C4 C5 C6 176.6(3) . . . . ? C21 O7 C6 C5 -28.3(5) . . . . ? C21 O7 C6 C7 154.5(3) . . . . ? C4 C5 C6 O7 -175.6(3) . . . . ? C4 C5 C6 C7 1.6(5) . . . . ? C37 O8 C7 C8 0.3(5) . . . . ? C37 O8 C7 C6 178.5(3) . . . . ? O7 C6 C7 O8 -1.7(5) . . . . ? C5 C6 C7 O8 -179.1(3) . . . . ? O7 C6 C7 C8 176.7(3) . . . . ? C5 C6 C7 C8 -0.7(5) . . . . ? O8 C7 C8 C9 177.5(3) . . . . ? C6 C7 C8 C9 -0.7(5) . . . . ? C5 C4 C9 C8 -0.4(5) . . . . ? N1 C4 C9 C8 -178.2(3) . . . . ? C5 C4 C9 N2 178.1(3) . . . . ? N1 C4 C9 N2 0.3(4) . . . . ? C7 C8 C9 C4 1.2(5) . . . . ? C7 C8 C9 N2 -177.1(3) . . . . ? C10 N2 C9 C4 -179.0(3) . . . . ? Fe1 N2 C9 C4 -1.2(4) . . . . ? C10 N2 C9 C8 -0.7(5) . . . . ? Fe1 N2 C9 C8 177.1(3) . . . . ? C9 N2 C10 C11 -179.7(3) . . . . ? Fe1 N2 C10 C11 2.8(5) . . . . ? N2 C10 C11 C12 -1.3(6) . . . . ? N2 C10 C11 C14 178.9(3) . . . . ? Fe1 O2 C12 C11 6.7(5) . . . . ? Fe1 O2 C12 C13 -173.6(2) . . . . ? C10 C11 C12 O2 -3.4(5) . . . . ? C14 C11 C12 O2 176.4(3) . . . . ? C10 C11 C12 C13 177.0(3) . . . . ? C14 C11 C12 C13 -3.2(6) . . . . ? C15 O4 C14 O3 -1.7(6) . . . . ? C15 O4 C14 C11 178.9(3) . . . . ? C10 C11 C14 O3 5.3(5) . . . . ? C12 C11 C14 O3 -174.5(4) . . . . ? C10 C11 C14 O4 -175.3(3) . . . . ? C12 C11 C14 O4 4.9(5) . . . . ? C14 O4 C15 C16 178.9(4) . . . . ? C19 O6 C18 O5 0.3(5) . . . . ? C19 O6 C18 C2 179.8(3) . . . . ? C1 C2 C18 O5 175.8(4) . . . . ? C3 C2 C18 O5 -4.0(5) . . . . ? C1 C2 C18 O6 -3.6(5) . . . . ? C3 C2 C18 O6 176.5(3) . . . . ? C18 O6 C19 C20 -178.9(3) . . . . ? C6 O7 C21 C22 -177.7(3) . . . . ? O7 C21 C22 C23 57.0(4) . . . . ? C21 C22 C23 C24 179.3(3) . . . . ? C22 C23 C24 C25 176.5(3) . . . . ? C23 C24 C25 C26 179.7(3) . . . . ? C24 C25 C26 C27 178.8(3) . . . . ? C25 C26 C27 C28 179.6(3) . . . . ? C26 C27 C28 C29 179.9(3) . . . . ? C27 C28 C29 C30 179.6(4) . . . . ? C28 C29 C30 C31 -179.7(4) . . . . ? C29 C30 C31 C32 179.3(4) . . . . ? C30 C31 C32 C33 -179.0(4) . . . . ? C31 C32 C33 C34 178.9(4) . . . . ? C32 C33 C34 C35B 164.6(15) . . . . ? C32 C33 C34 C35A -177.0(9) . . . . ? C33 C34 C35A C36A -180.0(12) . . . . ? C35B C34 C35A C36A -26.0(19) . . . . ? C33 C34 C35B C36B 80(3) . . . . ? C35A C34 C35B C36B 44(2) . . . . ? C7 O8 C37 C38 -168.2(3) . . . . ? O8 C37 C38 C39 -66.9(4) . . . . ? C37 C38 C39 C40 -176.4(3) . . . . ? C38 C39 C40 C41 174.5(3) . . . . ? C39 C40 C41 C42 -176.8(3) . . . . ? C40 C41 C42 C43 176.9(3) . . . . ? C41 C42 C43 C44 -179.8(3) . . . . ? C42 C43 C44 C45 178.5(3) . . . . ? C43 C44 C45 C46 179.4(3) . . . . ? C44 C45 C46 C47 -179.9(3) . . . . ? C45 C46 C47 C48 179.6(3) . . . . ? C46 C47 C48 C49 179.4(3) . . . . ? C47 C48 C49 C50 178.5(3) . . . . ? C48 C49 C50 C51 -179.9(4) . . . . ? C49 C50 C51 C52 -179.2(4) . . . . ? C57 N3 C53 C54 -2.4(5) . . . . ? Fe1 N3 C53 C54 174.5(3) . . . . ? N3 C53 C54 C55 0.1(7) . . . . ? C53 C54 C55 C56 1.7(6) . . . . ? C54 C55 C56 C57 -1.2(6) . . . . ? C53 N3 C57 C56 3.0(5) . . . . ? Fe1 N3 C57 C56 -173.9(3) . . . . ? C55 C56 C57 N3 -1.2(6) . . . . ? O2 Fe1 N4A C58A -80.17(8) . . . . ? O1 Fe1 N4A C58A 173.75(8) . . . . ? N1 Fe1 N4A C58A 86.98(9) . . . . ? N2 Fe1 N4A C58A 6.45(9) . . . . ? N3 Fe1 N4A C58A -77.2(11) . . . . ? N4B Fe1 N4A C58A 131(2) . . . . ? O2 Fe1 N4A C62A 98.18(8) . . . . ? O1 Fe1 N4A C62A -7.90(9) . . . . ? N1 Fe1 N4A C62A -94.67(9) . . . . ? N2 Fe1 N4A C62A -175.20(9) . . . . ? N3 Fe1 N4A C62A 101.1(11) . . . . ? N4B Fe1 N4A C62A -51(2) . . . . ? C62A N4A C58A C59A 0.0 . . . . ? Fe1 N4A C58A C59A 178.33(10) . . . . ? N4A C58A C59A C60A 0.0 . . . . ? C58A C59A C60A C61A 0.0 . . . . ? C59A C60A C61A C62A 0.0 . . . . ? C60A C61A C62A N4A 0.0 . . . . ? C58A N4A C62A C61A 0.0 . . . . ? Fe1 N4A C62A C61A -178.36(9) . . . . ? O2 Fe1 N4B C58B -50.4(6) . . . . ? O1 Fe1 N4B C58B -156.5(6) . . . . ? N1 Fe1 N4B C58B 116.9(6) . . . . ? N2 Fe1 N4B C58B 36.3(6) . . . . ? N3 Fe1 N4B C58B -132(4) . . . . ? N4A Fe1 N4B C58B -20(2) . . . . ? O2 Fe1 N4B C62B 124.3(6) . . . . ? O1 Fe1 N4B C62B 18.1(6) . . . . ? N1 Fe1 N4B C62B -68.4(6) . . . . ? N2 Fe1 N4B C62B -149.0(6) . . . . ? N3 Fe1 N4B C62B 43(5) . . . . ? N4A Fe1 N4B C62B 155(2) . . . . ? C62B N4B C58B C59B 0.0 . . . . ? Fe1 N4B C58B C59B 174.8(5) . . . . ? N4B C58B C59B C60B 0.0 . . . . ? C58B C59B C60B C61B 0.0 . . . . ? C59B C60B C61B C62B 0.0 . . . . ? C60B C61B C62B N4B 0.0 . . . . ? C58B N4B C62B C61B 0.0 . . . . ? Fe1 N4B C62B C61B -174.5(5) . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? #?# use this item for nonbonding or very weakly bonding contacts, e.g.: #?# Sb1 N13 3.906(13) . . ? #?# Mn Mn 3.253(2) . 2 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? _geom_special_details ? #:---------------------------------------------------------------------------- #:--------------------------ARCHIVING AND CHECKING---------------------------- #:---------------------------------------------------------------------------- _audit_block_code '[Fe12a(C16)(Py)2]250K' #?# style: 'Element1_El2_Ligand1_Lig2_Anion_MeasurementCode_CrystalOwner' _audit_creation_method 'form98_non/compatible with shelxl97-2' _chemical_name_systematic ? #?# style: 'lithium meso-oxolanediolate monohydrate' _chemical_formula_moiety ? #?# style: 'C36 H60 O30, 0.8(C5 H12), 4.25(H2 O)' _chemical_formula_sum 'C62 H96 Fe N4 O8' _chemical_formula_weight 1081.293 #?# use the correct formula; take care of Hs not included in the atom list! _chemical_melting_point ? #?# in K! _cell_formula_units_Z 2 #?# adjust to _chemical_formula_[] _exptl_crystal_density_diffrn 1.15264 #?# include sigma (s) from: s(rho)=s(V)/V*rho _exptl_crystal_F_000 1172 data_on284 _database_code_depnum_ccdc_archive 'CCDC 821516' _audit_update_record 09-Nov-10 _chemical_name_common '[Fe12a(C16)(Py)2](125)' _chemical_compound_source ? _exptl_crystal_description platelet #?# e.g.: needle, platelet; _exptl_crystal_colour orange-brown _exptl_crystal_size_max 0.23 #?# in millimeters _exptl_crystal_size_mid 0.09 #?# in millimeters _exptl_crystal_size_min 0.03 #?# in millimeters _exptl_crystal_density_method 'not measured' _exptl_crystal_density_meas ? _exptl_special_details ? #?# all that happened prior to measurement (crystal embedded in mother liquor) #:---------------------------------------------------------------------------- #:---------------------------DATA COLLECTION---------------------------------- #:---------------------------------------------------------------------------- _audit_author_name 'Albrecht, S.' #?# X-ray operator _audit_creation_date 09-Nov-10 #?# style: 18-Aug-1998 _diffrn_ambient_temperature 125(2) #?# in K _diffrn_source_type 'FR 591 generator' _diffrn_source_power 3.025 #?# in kW _diffrn_source_voltage 55.00 #?# in kV _diffrn_source_current 55.00 #?# in mA _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'MONTEL, graded multilayered X-ray optics' _diffrn_radiation_collimation 0.20 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD; rotation images; fine slices' _diffrn_detector_area_resol_mean 9 _diffrn_special_details ? # 'no? crystal decay in terms of mean intensity per image' #?# Source instability, crystal motion, degradation, formation of ice _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_UB_11 -0.0730690 _diffrn_orient_matrix_UB_12 0.0589267 _diffrn_orient_matrix_UB_13 -0.0082704 _diffrn_orient_matrix_UB_21 -0.0561682 _diffrn_orient_matrix_UB_22 -0.0267779 _diffrn_orient_matrix_UB_23 0.0238611 _diffrn_orient_matrix_UB_31 0.0647218 _diffrn_orient_matrix_UB_32 0.0801606 _diffrn_orient_matrix_UB_33 0.0145982 loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0 _cell_length_a 9.0910(3) _cell_length_b 9.9180(3) _cell_length_c 34.3520(11) _cell_angle_alpha 90.0897(19) _cell_angle_beta 93.550(2) _cell_angle_gamma 101.8404(15) _cell_volume 3025.29(16) _cell_measurement_temperature 125(2) #?# in K _cell_measurement_reflns_used 6670 _cell_measurement_theta_min 3.134 _cell_measurement_theta_max 27.485 _cell_special_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.120000 -1 0 0 0.110000 0 1 0 0.040000 0 -1 0 0.050000 0 0 1 0.010000 0 0 -1 0.020000 #:---------------------------------------------------------------------------- #:---------------------------ABSORPTION CORRECTION---------------------------- #:---------------------------------------------------------------------------- _exptl_absorpt_coefficient_mu 0.304 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? #:---------------------------------------------------------------------------- #:------------------------REFLECTION DATA ANALYSIS---------------------------- #:---------------------------------------------------------------------------- _diffrn_reflns_number 40712 #xl _diffrn_reflns_av_R_equivalents 0.0645 #xl _diffrn_reflns_av_sigmaI/netI 0.0778 #xl _diffrn_reflns_limit_h_min -11 #xl _diffrn_reflns_limit_h_max 11 #xl _diffrn_reflns_limit_k_min -12 #xl _diffrn_reflns_limit_k_max 12 #xl _diffrn_reflns_limit_l_min -44 #xl _diffrn_reflns_limit_l_max 44 #xl _diffrn_reflns_theta_min 3.15 #xl _diffrn_reflns_theta_max 27.43 #xl _diffrn_measured_fraction_theta_max 0.991 #xl _diffrn_reflns_theta_full 27.43 #xl _diffrn_measured_fraction_theta_full 0.991 #xl #:---------------------------------------------------------------------------- #:---------------------STRUCTURE SOLUTION AND REFINEMENT---------------------- #:---------------------------------------------------------------------------- _symmetry_cell_setting triclinic #triclinic, monoclinic, orthorhombic, tetragonal #rhombohedral, trigonal, hexagonal, cubic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _reflns_number_total 13662 #xl _reflns_number_gt 8937 #xl _reflns_threshold_expression >2sigma(I) #xl _reflns_special_details ? #?# "A description of reflection data not covered by the other data #?# names. It should include details of the Friedel pairs." _refine_ls_structure_factor_coef Fsqd #xl _refine_ls_matrix_type full #xl _refine_ls_weighting_scheme calc #xl _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+3.0895P] where P=(Fo^2^+2Fc^2^)/3' #xl _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr #?# mixed --> _refine_special_details #none, undef, noref, refall, refxyz, refU, constr, mixed _refine_ls_extinction_method none #xl _refine_ls_extinction_coef ? #xl _refine_ls_abs_structure_details ? #xl _refine_ls_abs_structure_Flack ? #xl _refine_ls_number_reflns 13662 #xl _refine_ls_number_parameters 682 #xl _refine_ls_number_restraints 0 #xl _refine_ls_R_factor_all 0.1114 #xl _refine_ls_R_factor_gt 0.0594 #xl _refine_ls_wR_factor_ref 0.1485 #xl _refine_ls_wR_factor_gt 0.1260 #xl _refine_ls_goodness_of_fit_ref 1.033 #xl _refine_ls_restrained_S_all 1.033 #xl _refine_ls_shift/su_max 0.001 #xl _refine_ls_shift/su_mean 0.000 #xl _refine_diff_density_max 0.961 #xl _refine_diff_density_min -0.377 #xl _refine_diff_density_rms 0.063 #xl _refine_special_details ? #:---------------------------------------------------------------------------- #:-----------------------------REFERENCES------------------------------------- #:---------------------------------------------------------------------------- _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution SIR97 # SIR97 # ; # A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. # Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for # crystal structure determination and refinement; J. Appl. Crystallogr. 1999, # 32, 115-119. # ; # 'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)' # 'SHELXD (G. M. Sheldrick. University of G\"ottingen, Germany, unpublished)' # 'SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)' # 'SnB to be completed' # 'DIRDIF to be completed' # 'CRUNCH to be completed' _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_molecular_graphics ORTEP-III # ;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid # Plot Program for Crystal Structure Illustrations, Oak Ridge National # Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ. # Glasgow) used --- SCHAKAL (E. Keller, University of Freiburg (Breisgau), # Germany, 1995). # ; _computing_publication_material ? # ;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version). # --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses). # ; #:---------------------------------------------------------------------------- #:---------------------TABLES AND GEOMETRICAL DATA---------------------------- #:---------------------------------------------------------------------------- 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 0.49074(4) 0.35543(4) 0.883487(11) 0.02084(11) Uani 1 1 d . . . O1 O 0.4636(2) 0.21446(17) 0.92278(5) 0.0227(4) Uani 1 1 d . . . O2 O 0.7030(2) 0.40483(17) 0.90105(5) 0.0235(4) Uani 1 1 d . . . O3 O 0.8656(2) 0.7813(2) 0.81818(6) 0.0356(5) Uani 1 1 d . . . O4 O 1.0363(2) 0.70835(19) 0.85781(6) 0.0299(5) Uani 1 1 d . . . O5 O -0.0623(2) 0.0383(2) 0.90504(6) 0.0429(6) Uani 1 1 d . . . O6 O 0.0769(2) -0.0582(2) 0.94785(6) 0.0360(5) Uani 1 1 d . . . O7 O -0.0358(2) 0.48303(19) 0.76192(5) 0.0283(4) Uani 1 1 d . . . O8 O 0.1932(2) 0.65506(18) 0.74103(5) 0.0259(4) Uani 1 1 d . . . N1 N 0.2844(2) 0.3117(2) 0.86493(6) 0.0205(5) Uani 1 1 d . . . N2 N 0.5137(2) 0.4904(2) 0.84404(6) 0.0205(5) Uani 1 1 d . . . N3 N 0.4484(2) 0.4909(2) 0.92314(6) 0.0225(5) Uani 1 1 d . . . N4 N 0.5426(2) 0.2133(2) 0.84774(6) 0.0238(5) Uani 1 1 d . . . C1 C 0.3447(3) 0.1265(3) 0.92961(7) 0.0221(6) Uani 1 1 d . . . C2 C 0.2024(3) 0.1250(3) 0.90987(8) 0.0235(6) Uani 1 1 d . . . C3 C 0.1802(3) 0.2157(2) 0.87861(8) 0.0223(6) Uani 1 1 d . . . H3 H 0.0811 0.2052 0.8668 0.027 Uiso 1 1 calc R . . C4 C 0.2516(3) 0.3964(3) 0.83322(7) 0.0218(6) Uani 1 1 d . . . C5 C 0.1100(3) 0.3881(3) 0.81314(8) 0.0228(6) Uani 1 1 d . . . H5 H 0.0252 0.3220 0.8204 0.027 Uiso 1 1 calc R . . C6 C 0.0950(3) 0.4766(3) 0.78281(8) 0.0222(6) Uani 1 1 d . . . C7 C 0.2217(3) 0.5715(3) 0.77103(7) 0.0224(6) Uani 1 1 d . . . C8 C 0.3609(3) 0.5763(3) 0.78989(7) 0.0225(6) Uani 1 1 d . . . H8 H 0.4468 0.6376 0.7812 0.027 Uiso 1 1 calc R . . C9 C 0.3767(3) 0.4911(3) 0.82190(7) 0.0223(6) Uani 1 1 d . . . C10 C 0.6371(3) 0.5791(3) 0.83778(7) 0.0224(6) Uani 1 1 d . . . H10 H 0.6300 0.6456 0.8183 0.027 Uiso 1 1 calc R . . C11 C 0.7815(3) 0.5861(3) 0.85726(8) 0.0228(6) Uani 1 1 d . . . C12 C 0.8078(3) 0.4946(3) 0.88762(8) 0.0233(6) Uani 1 1 d . . . C13 C 0.9614(3) 0.4946(3) 0.90724(8) 0.0304(7) Uani 1 1 d . . . H13A H 0.9528 0.4218 0.9267 0.046 Uiso 1 1 calc R . . H13B H 1.0013 0.5841 0.9200 0.046 Uiso 1 1 calc R . . H13C H 1.0298 0.4778 0.8876 0.046 Uiso 1 1 calc R . . C14 C 0.8951(3) 0.6994(3) 0.84246(8) 0.0250(6) Uani 1 1 d . . . C15 C 1.1501(3) 0.8178(3) 0.84302(9) 0.0319(7) Uani 1 1 d . . . H15A H 1.1234 0.9085 0.8470 0.038 Uiso 1 1 calc R . . H15B H 1.1590 0.8038 0.8148 0.038 Uiso 1 1 calc R . . C16 C 1.2952(3) 0.8115(3) 0.86548(9) 0.0366(7) Uani 1 1 d . . . H16A H 1.2835 0.8220 0.8934 0.055 Uiso 1 1 calc R . . H16B H 1.3752 0.8859 0.8572 0.055 Uiso 1 1 calc R . . H16C H 1.3219 0.7224 0.8605 0.055 Uiso 1 1 calc R . . C17 C 0.3719(3) 0.0277(3) 0.96121(8) 0.0310(7) Uani 1 1 d . . . H17A H 0.4799 0.0427 0.9686 0.047 Uiso 1 1 calc R . . H17B H 0.3359 -0.0672 0.9516 0.047 Uiso 1 1 calc R . . H17C H 0.3174 0.0431 0.9840 0.047 Uiso 1 1 calc R . . C18 C 0.0614(3) 0.0340(3) 0.91969(8) 0.0271(6) Uani 1 1 d . . . C19 C -0.0597(4) -0.1461(3) 0.95961(10) 0.0425(8) Uani 1 1 d . . . H19A H -0.1089 -0.2071 0.9377 0.051 Uiso 1 1 calc R . . H19B H -0.1308 -0.0899 0.9679 0.051 Uiso 1 1 calc R . . C20 C -0.0151(4) -0.2301(3) 0.99303(10) 0.0530(10) Uani 1 1 d . . . H20A H 0.0527 -0.2873 0.9842 0.079 Uiso 1 1 calc R . . H20B H -0.1054 -0.2894 1.0025 0.079 Uiso 1 1 calc R . . H20C H 0.0363 -0.1684 1.0142 0.079 Uiso 1 1 calc R . . C21 C -0.1723(3) 0.3923(3) 0.77129(8) 0.0266(6) Uani 1 1 d . . . H21A H -0.1853 0.3950 0.7997 0.032 Uiso 1 1 calc R . . H21B H -0.1719 0.2964 0.7633 0.032 Uiso 1 1 calc R . . C22 C -0.2971(3) 0.4450(3) 0.74862(8) 0.0278(6) Uani 1 1 d . . . H22A H -0.2902 0.5428 0.7559 0.033 Uiso 1 1 calc R . . H22B H -0.3953 0.3926 0.7565 0.033 Uiso 1 1 calc R . . C23 C -0.2939(3) 0.4339(3) 0.70442(8) 0.0288(6) Uani 1 1 d . . . H23A H -0.1919 0.4763 0.6966 0.035 Uiso 1 1 calc R . . H23B H -0.3148 0.3353 0.6966 0.035 Uiso 1 1 calc R . . C24 C -0.4081(3) 0.5038(3) 0.68308(8) 0.0278(6) Uani 1 1 d . . . H24A H -0.3801 0.6039 0.6889 0.033 Uiso 1 1 calc R . . H24B H -0.5080 0.4689 0.6934 0.033 Uiso 1 1 calc R . . C25 C -0.4214(3) 0.4820(3) 0.63901(8) 0.0320(7) Uani 1 1 d . . . H25A H -0.4514 0.3820 0.6331 0.038 Uiso 1 1 calc R . . H25B H -0.3213 0.5155 0.6287 0.038 Uiso 1 1 calc R . . C26 C -0.5343(3) 0.5549(3) 0.61808(8) 0.0287(6) Uani 1 1 d . . . H26A H -0.4989 0.6555 0.6220 0.034 Uiso 1 1 calc R . . H26B H -0.6318 0.5281 0.6302 0.034 Uiso 1 1 calc R . . C27 C -0.5601(3) 0.5243(3) 0.57448(8) 0.0310(7) Uani 1 1 d . . . H27A H -0.4625 0.5501 0.5623 0.037 Uiso 1 1 calc R . . H27B H -0.5969 0.4238 0.5705 0.037 Uiso 1 1 calc R . . C28 C -0.6721(3) 0.5993(3) 0.55381(8) 0.0299(7) Uani 1 1 d . . . H28A H -0.6320 0.6998 0.5564 0.036 Uiso 1 1 calc R . . H28B H -0.7675 0.5783 0.5671 0.036 Uiso 1 1 calc R . . C29 C -0.7058(3) 0.5621(3) 0.51066(8) 0.0301(7) Uani 1 1 d . . . H29A H -0.6100 0.5807 0.4975 0.036 Uiso 1 1 calc R . . H29B H -0.7485 0.4621 0.5081 0.036 Uiso 1 1 calc R . . C30 C -0.8143(3) 0.6397(3) 0.48973(8) 0.0299(7) Uani 1 1 d . . . H30A H -0.7700 0.7395 0.4914 0.036 Uiso 1 1 calc R . . H30B H -0.9089 0.6238 0.5034 0.036 Uiso 1 1 calc R . . C31 C -0.8516(3) 0.5982(3) 0.44706(8) 0.0290(6) Uani 1 1 d . . . H31A H -0.7564 0.6110 0.4337 0.035 Uiso 1 1 calc R . . H31B H -0.8985 0.4989 0.4456 0.035 Uiso 1 1 calc R . . C32 C -0.9563(3) 0.6776(3) 0.42511(8) 0.0291(6) Uani 1 1 d . . . H32A H -1.0511 0.6661 0.4386 0.035 Uiso 1 1 calc R . . H32B H -0.9087 0.7768 0.4261 0.035 Uiso 1 1 calc R . . C33 C -0.9940(3) 0.6325(3) 0.38263(8) 0.0286(6) Uani 1 1 d . . . H33A H -1.0456 0.5343 0.3817 0.034 Uiso 1 1 calc R . . H33B H -0.8990 0.6402 0.3694 0.034 Uiso 1 1 calc R . . C34 C -1.0937(3) 0.7161(3) 0.36015(8) 0.0296(6) Uani 1 1 d . . . H34A H -1.0420 0.8143 0.3609 0.036 Uiso 1 1 calc R . . H34B H -1.1886 0.7089 0.3734 0.036 Uiso 1 1 calc R . . C35 C -1.1317(4) 0.6696(3) 0.31766(8) 0.0317(7) Uani 1 1 d . . . H35A H -1.0368 0.6729 0.3047 0.038 Uiso 1 1 calc R . . H35B H -1.1874 0.5727 0.3170 0.038 Uiso 1 1 calc R . . C36 C -1.2256(4) 0.7569(3) 0.29478(9) 0.0417(8) Uani 1 1 d . . . H36A H -1.3190 0.7558 0.3077 0.063 Uiso 1 1 calc R . . H36B H -1.2499 0.7192 0.2682 0.063 Uiso 1 1 calc R . . H36C H -1.1683 0.8519 0.2937 0.063 Uiso 1 1 calc R . . C37 C 0.3179(3) 0.7529(3) 0.72780(8) 0.0271(6) Uani 1 1 d . . . H37A H 0.3865 0.7051 0.7145 0.033 Uiso 1 1 calc R . . H37B H 0.3752 0.8066 0.7502 0.033 Uiso 1 1 calc R . . C38 C 0.2547(3) 0.8470(3) 0.69992(8) 0.0276(6) Uani 1 1 d . . . H38A H 0.3391 0.9176 0.6911 0.033 Uiso 1 1 calc R . . H38B H 0.1888 0.8953 0.7141 0.033 Uiso 1 1 calc R . . C39 C 0.1649(3) 0.7743(3) 0.66419(8) 0.0262(6) Uani 1 1 d . . . H39A H 0.2311 0.7282 0.6494 0.031 Uiso 1 1 calc R . . H39B H 0.0814 0.7024 0.6728 0.031 Uiso 1 1 calc R . . C40 C 0.1004(3) 0.8731(3) 0.63744(8) 0.0259(6) Uani 1 1 d . . . H40A H 0.1847 0.9432 0.6283 0.031 Uiso 1 1 calc R . . H40B H 0.0377 0.9216 0.6527 0.031 Uiso 1 1 calc R . . C41 C 0.0055(3) 0.8043(3) 0.60203(8) 0.0283(6) Uani 1 1 d . . . H41A H -0.0785 0.7337 0.6110 0.034 Uiso 1 1 calc R . . H41B H 0.0683 0.7567 0.5865 0.034 Uiso 1 1 calc R . . C42 C -0.0590(3) 0.9053(3) 0.57587(8) 0.0265(6) Uani 1 1 d . . . H42A H -0.1208 0.9535 0.5915 0.032 Uiso 1 1 calc R . . H42B H 0.0252 0.9754 0.5668 0.032 Uiso 1 1 calc R . . C43 C -0.1553(3) 0.8378(3) 0.54052(8) 0.0302(7) Uani 1 1 d . . . H43A H -0.2404 0.7685 0.5495 0.036 Uiso 1 1 calc R . . H43B H -0.0940 0.7889 0.5249 0.036 Uiso 1 1 calc R . . C44 C -0.2175(3) 0.9403(3) 0.51455(8) 0.0268(6) Uani 1 1 d . . . H44A H -0.2780 0.9896 0.5303 0.032 Uiso 1 1 calc R . . H44B H -0.1321 1.0094 0.5055 0.032 Uiso 1 1 calc R . . C45 C -0.3147(3) 0.8751(3) 0.47915(8) 0.0307(7) Uani 1 1 d . . . H45A H -0.4006 0.8065 0.4881 0.037 Uiso 1 1 calc R . . H45B H -0.2545 0.8254 0.4634 0.037 Uiso 1 1 calc R . . C46 C -0.3752(3) 0.9787(3) 0.45333(8) 0.0275(6) Uani 1 1 d . . . H46A H -0.4342 1.0290 0.4692 0.033 Uiso 1 1 calc R . . H46B H -0.2890 1.0468 0.4443 0.033 Uiso 1 1 calc R . . C47 C -0.4740(3) 0.9152(3) 0.41789(8) 0.0309(7) Uani 1 1 d . . . H47A H -0.4158 0.8637 0.4021 0.037 Uiso 1 1 calc R . . H47B H -0.5615 0.8485 0.4269 0.037 Uiso 1 1 calc R . . C48 C -0.5309(3) 1.0210(3) 0.39215(8) 0.0278(6) Uani 1 1 d . . . H48A H -0.4431 1.0869 0.3830 0.033 Uiso 1 1 calc R . . H48B H -0.5875 1.0735 0.4081 0.033 Uiso 1 1 calc R . . C49 C -0.6318(3) 0.9595(3) 0.35684(8) 0.0313(7) Uani 1 1 d . . . H49A H -0.7199 0.8940 0.3659 0.038 Uiso 1 1 calc R . . H49B H -0.5754 0.9071 0.3408 0.038 Uiso 1 1 calc R . . C50 C -0.6873(3) 1.0673(3) 0.33142(8) 0.0291(6) Uani 1 1 d . . . H50A H -0.7410 1.1214 0.3477 0.035 Uiso 1 1 calc R . . H50B H -0.5990 1.1315 0.3219 0.035 Uiso 1 1 calc R . . C51 C -0.7915(4) 1.0076(3) 0.29655(8) 0.0367(7) Uani 1 1 d . . . H51A H -0.8801 0.9433 0.3059 0.044 Uiso 1 1 calc R . . H51B H -0.7379 0.9544 0.2799 0.044 Uiso 1 1 calc R . . C52 C -0.8455(4) 1.1193(4) 0.27197(9) 0.0456(9) Uani 1 1 d . . . H52A H -0.8973 1.1733 0.2884 0.068 Uiso 1 1 calc R . . H52B H -0.9150 1.0759 0.2505 0.068 Uiso 1 1 calc R . . H52C H -0.7587 1.1802 0.2614 0.068 Uiso 1 1 calc R . . C53 C 0.3375(3) 0.4569(3) 0.94781(8) 0.0274(6) Uani 1 1 d . . . H53 H 0.2708 0.3700 0.9442 0.033 Uiso 1 1 calc R . . C54 C 0.3148(3) 0.5408(3) 0.97805(9) 0.0329(7) Uani 1 1 d . . . H54 H 0.2354 0.5114 0.9948 0.040 Uiso 1 1 calc R . . C55 C 0.4102(3) 0.6690(3) 0.98362(9) 0.0356(7) Uani 1 1 d . . . H55 H 0.3991 0.7284 1.0045 0.043 Uiso 1 1 calc R . . C56 C 0.5215(3) 0.7071(3) 0.95793(9) 0.0328(7) Uani 1 1 d . . . H56 H 0.5874 0.7948 0.9605 0.039 Uiso 1 1 calc R . . C57 C 0.5366(3) 0.6171(3) 0.92849(8) 0.0259(6) Uani 1 1 d . . . H57 H 0.6136 0.6458 0.9110 0.031 Uiso 1 1 calc R . . C58 C 0.6477(3) 0.1424(3) 0.85989(9) 0.0303(7) Uani 1 1 d . . . H58 H 0.6965 0.1627 0.8851 0.036 Uiso 1 1 calc R . . C59 C 0.6883(3) 0.0414(3) 0.83752(9) 0.0339(7) Uani 1 1 d . . . H59 H 0.7635 -0.0058 0.8473 0.041 Uiso 1 1 calc R . . C60 C 0.6179(4) 0.0100(3) 0.80082(9) 0.0363(7) Uani 1 1 d . . . H60 H 0.6431 -0.0594 0.7850 0.044 Uiso 1 1 calc R . . C61 C 0.5098(4) 0.0824(3) 0.78775(9) 0.0344(7) Uani 1 1 d . . . H61 H 0.4599 0.0640 0.7626 0.041 Uiso 1 1 calc R . . C62 C 0.4756(3) 0.1819(3) 0.81196(8) 0.0277(6) Uani 1 1 d . . . H62 H 0.4009 0.2306 0.8028 0.033 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 0.0228(2) 0.01901(19) 0.0205(2) 0.00227(14) -0.00212(15) 0.00483(15) O1 0.0252(10) 0.0214(9) 0.0217(10) 0.0030(7) -0.0019(8) 0.0065(8) O2 0.0238(10) 0.0221(9) 0.0247(10) 0.0019(8) -0.0024(8) 0.0058(8) O3 0.0290(12) 0.0363(11) 0.0392(12) 0.0136(10) 0.0001(9) 0.0016(9) O4 0.0251(11) 0.0265(10) 0.0352(11) 0.0041(8) -0.0027(9) -0.0002(8) O5 0.0276(12) 0.0479(13) 0.0476(14) 0.0147(11) -0.0040(10) -0.0033(10) O6 0.0344(12) 0.0295(11) 0.0428(13) 0.0149(9) 0.0084(10) 0.0016(9) O7 0.0234(10) 0.0310(10) 0.0285(11) 0.0092(8) -0.0047(8) 0.0030(8) O8 0.0251(10) 0.0259(10) 0.0253(10) 0.0101(8) -0.0044(8) 0.0038(8) N1 0.0259(12) 0.0181(10) 0.0182(11) 0.0013(9) -0.0019(9) 0.0070(9) N2 0.0224(12) 0.0189(11) 0.0196(11) 0.0016(9) -0.0032(9) 0.0044(9) N3 0.0249(12) 0.0215(11) 0.0215(12) 0.0032(9) -0.0032(10) 0.0069(9) N4 0.0228(12) 0.0212(11) 0.0268(12) 0.0044(9) 0.0015(10) 0.0032(9) C1 0.0292(15) 0.0181(12) 0.0187(13) -0.0020(10) -0.0002(11) 0.0050(11) C2 0.0279(15) 0.0210(13) 0.0209(14) 0.0020(11) -0.0002(12) 0.0042(11) C3 0.0216(14) 0.0202(13) 0.0249(14) -0.0002(11) -0.0025(11) 0.0049(11) C4 0.0270(15) 0.0184(12) 0.0202(13) 0.0011(10) -0.0012(11) 0.0062(11) C5 0.0245(15) 0.0201(13) 0.0239(14) 0.0004(11) -0.0006(11) 0.0053(11) C6 0.0214(14) 0.0237(13) 0.0224(14) -0.0008(11) -0.0036(11) 0.0078(11) C7 0.0299(15) 0.0207(13) 0.0177(13) 0.0051(10) -0.0010(11) 0.0081(11) C8 0.0239(14) 0.0197(13) 0.0231(14) 0.0026(10) -0.0012(11) 0.0035(11) C9 0.0249(15) 0.0207(13) 0.0217(14) -0.0007(10) -0.0036(11) 0.0073(11) C10 0.0268(15) 0.0211(13) 0.0195(13) 0.0015(10) 0.0003(11) 0.0057(11) C11 0.0239(15) 0.0220(13) 0.0218(14) 0.0010(11) -0.0021(11) 0.0044(11) C12 0.0253(15) 0.0228(13) 0.0216(14) -0.0027(11) -0.0017(12) 0.0058(11) C13 0.0281(16) 0.0321(15) 0.0307(16) 0.0052(12) -0.0023(13) 0.0065(13) C14 0.0263(15) 0.0274(14) 0.0215(14) -0.0023(11) 0.0001(12) 0.0068(12) C15 0.0303(16) 0.0266(14) 0.0365(17) 0.0005(12) 0.0064(13) -0.0007(12) C16 0.0281(17) 0.0363(17) 0.0433(19) -0.0081(14) 0.0044(14) 0.0011(13) C17 0.0377(17) 0.0284(15) 0.0250(15) 0.0058(12) -0.0043(13) 0.0039(13) C18 0.0315(17) 0.0243(14) 0.0245(15) 0.0016(11) -0.0008(13) 0.0043(12) C19 0.0406(19) 0.0277(16) 0.057(2) 0.0065(15) 0.0175(16) -0.0029(14) C20 0.076(3) 0.0323(18) 0.048(2) 0.0126(16) 0.028(2) -0.0016(17) C21 0.0261(15) 0.0282(14) 0.0246(14) 0.0033(11) 0.0010(12) 0.0040(12) C22 0.0248(15) 0.0317(15) 0.0273(15) 0.0028(12) 0.0006(12) 0.0071(12) C23 0.0293(16) 0.0324(15) 0.0254(15) -0.0014(12) -0.0057(12) 0.0099(13) C24 0.0285(16) 0.0293(14) 0.0260(15) 0.0029(12) -0.0039(12) 0.0087(12) C25 0.0366(18) 0.0338(16) 0.0276(16) -0.0013(12) -0.0042(13) 0.0141(13) C26 0.0348(17) 0.0274(14) 0.0244(15) 0.0016(11) -0.0042(13) 0.0097(12) C27 0.0374(17) 0.0324(15) 0.0248(15) -0.0005(12) -0.0051(13) 0.0128(13) C28 0.0381(17) 0.0265(14) 0.0255(15) 0.0015(12) -0.0034(13) 0.0087(13) C29 0.0359(17) 0.0296(15) 0.0252(15) 0.0008(12) -0.0040(13) 0.0092(13) C30 0.0370(17) 0.0267(14) 0.0264(15) 0.0002(12) -0.0051(13) 0.0091(13) C31 0.0343(17) 0.0265(14) 0.0271(15) 0.0026(12) -0.0031(13) 0.0098(12) C32 0.0353(17) 0.0262(14) 0.0256(15) -0.0006(12) -0.0053(13) 0.0081(12) C33 0.0339(17) 0.0269(14) 0.0256(15) 0.0029(12) -0.0017(13) 0.0084(12) C34 0.0349(17) 0.0255(14) 0.0288(15) 0.0017(12) -0.0035(13) 0.0087(12) C35 0.0389(18) 0.0275(15) 0.0284(16) 0.0037(12) -0.0053(13) 0.0086(13) C36 0.051(2) 0.0364(17) 0.0356(18) 0.0039(14) -0.0119(16) 0.0085(15) C37 0.0249(15) 0.0244(14) 0.0298(15) 0.0066(12) -0.0038(12) 0.0013(12) C38 0.0286(16) 0.0250(14) 0.0286(15) 0.0088(12) -0.0007(12) 0.0046(12) C39 0.0297(16) 0.0237(13) 0.0261(15) 0.0045(11) 0.0005(12) 0.0082(12) C40 0.0277(15) 0.0256(14) 0.0248(14) 0.0078(11) 0.0013(12) 0.0067(12) C41 0.0340(17) 0.0236(14) 0.0277(15) 0.0032(11) -0.0016(13) 0.0080(12) C42 0.0293(16) 0.0250(14) 0.0253(15) 0.0059(11) -0.0007(12) 0.0068(12) C43 0.0354(17) 0.0262(14) 0.0293(16) 0.0038(12) -0.0032(13) 0.0086(13) C44 0.0292(16) 0.0276(14) 0.0241(14) 0.0045(11) -0.0004(12) 0.0079(12) C45 0.0368(17) 0.0275(14) 0.0263(15) 0.0027(12) -0.0041(13) 0.0050(13) C46 0.0286(16) 0.0266(14) 0.0269(15) 0.0045(11) -0.0026(12) 0.0060(12) C47 0.0356(17) 0.0283(15) 0.0274(15) 0.0052(12) -0.0032(13) 0.0044(13) C48 0.0274(15) 0.0299(15) 0.0259(15) 0.0042(12) 0.0000(12) 0.0064(12) C49 0.0349(17) 0.0282(15) 0.0291(16) 0.0054(12) -0.0029(13) 0.0043(13) C50 0.0271(16) 0.0334(15) 0.0261(15) 0.0069(12) 0.0023(12) 0.0047(12) C51 0.0365(18) 0.0457(18) 0.0259(16) 0.0058(14) -0.0029(14) 0.0054(15) C52 0.046(2) 0.065(2) 0.0304(18) 0.0084(16) -0.0015(15) 0.0219(18) C53 0.0281(16) 0.0256(14) 0.0282(15) 0.0004(12) 0.0002(12) 0.0056(12) C54 0.0344(17) 0.0315(15) 0.0342(17) -0.0003(13) 0.0077(14) 0.0079(13) C55 0.0380(18) 0.0332(16) 0.0367(17) -0.0080(13) 0.0009(14) 0.0104(14) C56 0.0325(17) 0.0289(15) 0.0350(17) -0.0062(13) -0.0024(14) 0.0033(13) C57 0.0252(15) 0.0268(14) 0.0257(15) 0.0026(11) -0.0004(12) 0.0059(12) C58 0.0280(16) 0.0265(14) 0.0367(17) -0.0014(12) -0.0023(13) 0.0074(12) C59 0.0260(16) 0.0283(15) 0.0482(19) 0.0004(14) 0.0026(14) 0.0076(12) C60 0.0404(19) 0.0279(15) 0.0427(19) -0.0040(13) 0.0134(15) 0.0084(14) C61 0.0446(19) 0.0306(15) 0.0268(16) -0.0002(12) 0.0010(14) 0.0052(14) C62 0.0324(16) 0.0240(14) 0.0259(15) 0.0039(11) -0.0005(12) 0.0048(12) 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 N2 1.897(2) . ? Fe1 N1 1.906(2) . ? Fe1 O1 1.9346(17) . ? Fe1 O2 1.9477(18) . ? Fe1 N4 2.014(2) . ? Fe1 N3 2.020(2) . ? O1 C1 1.276(3) . ? O2 C12 1.273(3) . ? O3 C14 1.222(3) . ? O4 C14 1.343(3) . ? O4 C15 1.453(3) . ? O5 C18 1.212(3) . ? O6 C18 1.353(3) . ? O6 C19 1.443(3) . ? O7 C6 1.363(3) . ? O7 C21 1.430(3) . ? O8 C7 1.369(3) . ? O8 C37 1.431(3) . ? N1 C3 1.308(3) . ? N1 C4 1.431(3) . ? N2 C10 1.305(3) . ? N2 C9 1.420(3) . ? N3 C57 1.346(3) . ? N3 C53 1.348(3) . ? N4 C58 1.345(3) . ? N4 C62 1.344(3) . ? C1 C2 1.420(4) . ? C1 C17 1.507(4) . ? C2 C3 1.433(3) . ? C2 C18 1.467(4) . ? C3 H3 0.9500 . ? C4 C9 1.394(4) . ? C4 C5 1.410(4) . ? C5 C6 1.381(4) . ? C5 H5 0.9500 . ? C6 C7 1.411(4) . ? C7 C8 1.377(4) . ? C8 C9 1.406(3) . ? C8 H8 0.9500 . ? C10 C11 1.424(4) . ? C10 H10 0.9500 . ? C11 C12 1.425(4) . ? C11 C14 1.475(4) . ? C12 C13 1.513(4) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C15 C16 1.499(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C19 C20 1.503(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.517(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.525(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.516(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.523(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.520(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.522(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.523(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.524(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.518(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.520(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.521(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.523(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.526(4) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.528(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.522(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.507(4) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.525(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.523(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.521(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.528(4) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.521(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.524(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.519(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.523(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.522(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.523(4) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.521(4) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.527(4) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.520(4) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.535(4) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.381(4) . ? C53 H53 0.9500 . ? C54 C55 1.389(4) . ? C54 H54 0.9500 . ? C55 C56 1.379(4) . ? C55 H55 0.9500 . ? C56 C57 1.380(4) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.384(4) . ? C58 H58 0.9500 . ? C59 C60 1.383(4) . ? C59 H59 0.9500 . ? C60 C61 1.385(4) . ? C60 H60 0.9500 . ? C61 C62 1.385(4) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Fe1 N1 85.61(9) . . ? N2 Fe1 O1 178.47(9) . . ? N1 Fe1 O1 93.17(8) . . ? N2 Fe1 O2 92.42(8) . . ? N1 Fe1 O2 178.03(9) . . ? O1 Fe1 O2 88.80(7) . . ? N2 Fe1 N4 92.09(9) . . ? N1 Fe1 N4 91.75(9) . . ? O1 Fe1 N4 87.02(8) . . ? O2 Fe1 N4 88.25(8) . . ? N2 Fe1 N3 91.92(9) . . ? N1 Fe1 N3 91.49(9) . . ? O1 Fe1 N3 89.04(8) . . ? O2 Fe1 N3 88.64(8) . . ? N4 Fe1 N3 175.03(9) . . ? C1 O1 Fe1 128.74(16) . . ? C12 O2 Fe1 129.20(17) . . ? C14 O4 C15 116.1(2) . . ? C18 O6 C19 116.7(2) . . ? C6 O7 C21 119.2(2) . . ? C7 O8 C37 117.5(2) . . ? C3 N1 C4 121.6(2) . . ? C3 N1 Fe1 125.76(18) . . ? C4 N1 Fe1 112.61(16) . . ? C10 N2 C9 121.5(2) . . ? C10 N2 Fe1 126.02(18) . . ? C9 N2 Fe1 112.44(16) . . ? C57 N3 C53 115.9(2) . . ? C57 N3 Fe1 121.84(19) . . ? C53 N3 Fe1 122.06(18) . . ? C58 N4 C62 116.8(2) . . ? C58 N4 Fe1 119.49(19) . . ? C62 N4 Fe1 123.69(19) . . ? O1 C1 C2 123.1(2) . . ? O1 C1 C17 112.6(2) . . ? C2 C1 C17 124.3(2) . . ? C1 C2 C3 123.4(2) . . ? C1 C2 C18 124.2(2) . . ? C3 C2 C18 112.3(2) . . ? N1 C3 C2 125.7(2) . . ? N1 C3 H3 117.2 . . ? C2 C3 H3 117.2 . . ? C9 C4 C5 120.2(2) . . ? C9 C4 N1 113.9(2) . . ? C5 C4 N1 126.0(2) . . ? C6 C5 C4 119.7(2) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? O7 C6 C5 125.7(2) . . ? O7 C6 C7 114.0(2) . . ? C5 C6 C7 120.3(2) . . ? O8 C7 C8 124.9(2) . . ? O8 C7 C6 115.2(2) . . ? C8 C7 C6 120.0(2) . . ? C7 C8 C9 120.4(2) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C4 C9 C8 119.5(2) . . ? C4 C9 N2 115.5(2) . . ? C8 C9 N2 125.0(2) . . ? N2 C10 C11 126.6(2) . . ? N2 C10 H10 116.7 . . ? C11 C10 H10 116.7 . . ? C10 C11 C12 122.6(2) . . ? C10 C11 C14 111.6(2) . . ? C12 C11 C14 125.7(2) . . ? O2 C12 C11 122.9(2) . . ? O2 C12 C13 113.4(2) . . ? C11 C12 C13 123.7(2) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O3 C14 O4 121.1(2) . . ? O3 C14 C11 123.6(3) . . ? O4 C14 C11 115.4(2) . . ? O4 C15 C16 106.4(2) . . ? O4 C15 H15A 110.5 . . ? C16 C15 H15A 110.5 . . ? O4 C15 H15B 110.5 . . ? C16 C15 H15B 110.5 . . ? H15A C15 H15B 108.6 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C1 C17 H17A 109.5 . . ? C1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O5 C18 O6 120.2(3) . . ? O5 C18 C2 125.0(3) . . ? O6 C18 C2 114.8(2) . . ? O6 C19 C20 106.8(3) . . ? O6 C19 H19A 110.4 . . ? C20 C19 H19A 110.4 . . ? O6 C19 H19B 110.4 . . ? C20 C19 H19B 110.4 . . ? H19A C19 H19B 108.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O7 C21 C22 105.3(2) . . ? O7 C21 H21A 110.7 . . ? C22 C21 H21A 110.7 . . ? O7 C21 H21B 110.7 . . ? C22 C21 H21B 110.7 . . ? H21A C21 H21B 108.8 . . ? C21 C22 C23 114.5(2) . . ? C21 C22 H22A 108.6 . . ? C23 C22 H22A 108.6 . . ? C21 C22 H22B 108.6 . . ? C23 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C24 C23 C22 112.5(2) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C23 C24 C25 114.5(2) . . ? C23 C24 H24A 108.6 . . ? C25 C24 H24A 108.6 . . ? C23 C24 H24B 108.6 . . ? C25 C24 H24B 108.6 . . ? H24A C24 H24B 107.6 . . ? C24 C25 C26 113.7(2) . . ? C24 C25 H25A 108.8 . . ? C26 C25 H25A 108.8 . . ? C24 C25 H25B 108.8 . . ? C26 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C25 C26 C27 114.6(2) . . ? C25 C26 H26A 108.6 . . ? C27 C26 H26A 108.6 . . ? C25 C26 H26B 108.6 . . ? C27 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? C28 C27 C26 114.1(2) . . ? C28 C27 H27A 108.7 . . ? C26 C27 H27A 108.7 . . ? C28 C27 H27B 108.7 . . ? C26 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C27 C28 C29 114.3(2) . . ? C27 C28 H28A 108.7 . . ? C29 C28 H28A 108.7 . . ? C27 C28 H28B 108.7 . . ? C29 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? C30 C29 C28 114.4(2) . . ? C30 C29 H29A 108.7 . . ? C28 C29 H29A 108.7 . . ? C30 C29 H29B 108.7 . . ? C28 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? C29 C30 C31 114.0(2) . . ? C29 C30 H30A 108.8 . . ? C31 C30 H30A 108.8 . . ? C29 C30 H30B 108.8 . . ? C31 C30 H30B 108.8 . . ? H30A C30 H30B 107.6 . . ? C32 C31 C30 115.0(2) . . ? C32 C31 H31A 108.5 . . ? C30 C31 H31A 108.5 . . ? C32 C31 H31B 108.5 . . ? C30 C31 H31B 108.5 . . ? H31A C31 H31B 107.5 . . ? C33 C32 C31 114.0(2) . . ? C33 C32 H32A 108.7 . . ? C31 C32 H32A 108.7 . . ? C33 C32 H32B 108.7 . . ? C31 C32 H32B 108.7 . . ? H32A C32 H32B 107.6 . . ? C32 C33 C34 114.0(2) . . ? C32 C33 H33A 108.7 . . ? C34 C33 H33A 108.7 . . ? C32 C33 H33B 108.7 . . ? C34 C33 H33B 108.7 . . ? H33A C33 H33B 107.6 . . ? C33 C34 C35 113.6(2) . . ? C33 C34 H34A 108.8 . . ? C35 C34 H34A 108.8 . . ? C33 C34 H34B 108.8 . . ? C35 C34 H34B 108.8 . . ? H34A C34 H34B 107.7 . . ? C36 C35 C34 113.6(2) . . ? C36 C35 H35A 108.8 . . ? C34 C35 H35A 108.8 . . ? C36 C35 H35B 108.8 . . ? C34 C35 H35B 108.8 . . ? H35A C35 H35B 107.7 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O8 C37 C38 107.3(2) . . ? O8 C37 H37A 110.3 . . ? C38 C37 H37A 110.3 . . ? O8 C37 H37B 110.3 . . ? C38 C37 H37B 110.3 . . ? H37A C37 H37B 108.5 . . ? C37 C38 C39 114.5(2) . . ? C37 C38 H38A 108.6 . . ? C39 C38 H38A 108.6 . . ? C37 C38 H38B 108.6 . . ? C39 C38 H38B 108.6 . . ? H38A C38 H38B 107.6 . . ? C40 C39 C38 112.5(2) . . ? C40 C39 H39A 109.1 . . ? C38 C39 H39A 109.1 . . ? C40 C39 H39B 109.1 . . ? C38 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? C39 C40 C41 114.3(2) . . ? C39 C40 H40A 108.7 . . ? C41 C40 H40A 108.7 . . ? C39 C40 H40B 108.7 . . ? C41 C40 H40B 108.7 . . ? H40A C40 H40B 107.6 . . ? C40 C41 C42 113.3(2) . . ? C40 C41 H41A 108.9 . . ? C42 C41 H41A 108.9 . . ? C40 C41 H41B 108.9 . . ? C42 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C43 C42 C41 113.9(2) . . ? C43 C42 H42A 108.8 . . ? C41 C42 H42A 108.8 . . ? C43 C42 H42B 108.8 . . ? C41 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? C42 C43 C44 113.2(2) . . ? C42 C43 H43A 108.9 . . ? C44 C43 H43A 108.9 . . ? C42 C43 H43B 108.9 . . ? C44 C43 H43B 108.9 . . ? H43A C43 H43B 107.8 . . ? C45 C44 C43 114.1(2) . . ? C45 C44 H44A 108.7 . . ? C43 C44 H44A 108.7 . . ? C45 C44 H44B 108.7 . . ? C43 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 C46 113.5(2) . . ? C44 C45 H45A 108.9 . . ? C46 C45 H45A 108.9 . . ? C44 C45 H45B 108.9 . . ? C46 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? C47 C46 C45 114.3(2) . . ? C47 C46 H46A 108.7 . . ? C45 C46 H46A 108.7 . . ? C47 C46 H46B 108.7 . . ? C45 C46 H46B 108.7 . . ? H46A C46 H46B 107.6 . . ? C48 C47 C46 113.4(2) . . ? C48 C47 H47A 108.9 . . ? C46 C47 H47A 108.9 . . ? C48 C47 H47B 108.9 . . ? C46 C47 H47B 108.9 . . ? H47A C47 H47B 107.7 . . ? C47 C48 C49 114.3(2) . . ? C47 C48 H48A 108.7 . . ? C49 C48 H48A 108.7 . . ? C47 C48 H48B 108.7 . . ? C49 C48 H48B 108.7 . . ? H48A C48 H48B 107.6 . . ? C48 C49 C50 113.4(2) . . ? C48 C49 H49A 108.9 . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49B 108.9 . . ? C50 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C51 C50 C49 114.2(2) . . ? C51 C50 H50A 108.7 . . ? C49 C50 H50A 108.7 . . ? C51 C50 H50B 108.7 . . ? C49 C50 H50B 108.7 . . ? H50A C50 H50B 107.6 . . ? C50 C51 C52 112.5(3) . . ? C50 C51 H51A 109.1 . . ? C52 C51 H51A 109.1 . . ? C50 C51 H51B 109.1 . . ? C52 C51 H51B 109.1 . . ? H51A C51 H51B 107.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N3 C53 C54 124.0(3) . . ? N3 C53 H53 118.0 . . ? C54 C53 H53 118.0 . . ? C53 C54 C55 118.9(3) . . ? C53 C54 H54 120.5 . . ? C55 C54 H54 120.5 . . ? C56 C55 C54 117.9(3) . . ? C56 C55 H55 121.1 . . ? C54 C55 H55 121.1 . . ? C55 C56 C57 119.6(3) . . ? C55 C56 H56 120.2 . . ? C57 C56 H56 120.2 . . ? N3 C57 C56 123.7(3) . . ? N3 C57 H57 118.1 . . ? C56 C57 H57 118.1 . . ? N4 C58 C59 123.3(3) . . ? N4 C58 H58 118.3 . . ? C59 C58 H58 118.3 . . ? C60 C59 C58 119.2(3) . . ? C60 C59 H59 120.4 . . ? C58 C59 H59 120.4 . . ? C61 C60 C59 118.4(3) . . ? C61 C60 H60 120.8 . . ? C59 C60 H60 120.8 . . ? C60 C61 C62 118.9(3) . . ? C60 C61 H61 120.6 . . ? C62 C61 H61 120.6 . . ? N4 C62 C61 123.5(3) . . ? N4 C62 H62 118.3 . . ? C61 C62 H62 118.3 . . ? 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 N2 Fe1 O1 C1 -35(4) . . . . ? N1 Fe1 O1 C1 2.4(2) . . . . ? O2 Fe1 O1 C1 -177.5(2) . . . . ? N4 Fe1 O1 C1 -89.1(2) . . . . ? N3 Fe1 O1 C1 93.9(2) . . . . ? N2 Fe1 O2 C12 -1.6(2) . . . . ? N1 Fe1 O2 C12 0(3) . . . . ? O1 Fe1 O2 C12 177.4(2) . . . . ? N4 Fe1 O2 C12 90.4(2) . . . . ? N3 Fe1 O2 C12 -93.5(2) . . . . ? N2 Fe1 N1 C3 179.4(2) . . . . ? O1 Fe1 N1 C3 0.3(2) . . . . ? O2 Fe1 N1 C3 177(100) . . . . ? N4 Fe1 N1 C3 87.4(2) . . . . ? N3 Fe1 N1 C3 -88.8(2) . . . . ? N2 Fe1 N1 C4 -0.47(17) . . . . ? O1 Fe1 N1 C4 -179.54(17) . . . . ? O2 Fe1 N1 C4 -3(3) . . . . ? N4 Fe1 N1 C4 -92.43(17) . . . . ? N3 Fe1 N1 C4 91.35(17) . . . . ? N1 Fe1 N2 C10 176.9(2) . . . . ? O1 Fe1 N2 C10 -146(3) . . . . ? O2 Fe1 N2 C10 -3.2(2) . . . . ? N4 Fe1 N2 C10 -91.5(2) . . . . ? N3 Fe1 N2 C10 85.5(2) . . . . ? N1 Fe1 N2 C9 -0.34(17) . . . . ? O1 Fe1 N2 C9 37(4) . . . . ? O2 Fe1 N2 C9 179.59(17) . . . . ? N4 Fe1 N2 C9 91.25(18) . . . . ? N3 Fe1 N2 C9 -91.69(17) . . . . ? N2 Fe1 N3 C57 -48.7(2) . . . . ? N1 Fe1 N3 C57 -134.3(2) . . . . ? O1 Fe1 N3 C57 132.5(2) . . . . ? O2 Fe1 N3 C57 43.7(2) . . . . ? N4 Fe1 N3 C57 95.0(11) . . . . ? N2 Fe1 N3 C53 136.5(2) . . . . ? N1 Fe1 N3 C53 50.9(2) . . . . ? O1 Fe1 N3 C53 -42.3(2) . . . . ? O2 Fe1 N3 C53 -131.1(2) . . . . ? N4 Fe1 N3 C53 -79.8(11) . . . . ? N2 Fe1 N4 C58 129.8(2) . . . . ? N1 Fe1 N4 C58 -144.5(2) . . . . ? O1 Fe1 N4 C58 -51.4(2) . . . . ? O2 Fe1 N4 C58 37.5(2) . . . . ? N3 Fe1 N4 C58 -13.8(12) . . . . ? N2 Fe1 N4 C62 -51.5(2) . . . . ? N1 Fe1 N4 C62 34.2(2) . . . . ? O1 Fe1 N4 C62 127.3(2) . . . . ? O2 Fe1 N4 C62 -143.8(2) . . . . ? N3 Fe1 N4 C62 164.8(10) . . . . ? Fe1 O1 C1 C2 -4.9(4) . . . . ? Fe1 O1 C1 C17 176.30(17) . . . . ? O1 C1 C2 C3 4.4(4) . . . . ? C17 C1 C2 C3 -176.9(3) . . . . ? O1 C1 C2 C18 -173.8(2) . . . . ? C17 C1 C2 C18 4.9(4) . . . . ? C4 N1 C3 C2 179.3(2) . . . . ? Fe1 N1 C3 C2 -0.6(4) . . . . ? C1 C2 C3 N1 -1.6(4) . . . . ? C18 C2 C3 N1 176.8(2) . . . . ? C3 N1 C4 C9 -178.6(2) . . . . ? Fe1 N1 C4 C9 1.2(3) . . . . ? C3 N1 C4 C5 -0.5(4) . . . . ? Fe1 N1 C4 C5 179.4(2) . . . . ? C9 C4 C5 C6 -1.6(4) . . . . ? N1 C4 C5 C6 -179.7(2) . . . . ? C21 O7 C6 C5 0.2(4) . . . . ? C21 O7 C6 C7 -179.7(2) . . . . ? C4 C5 C6 O7 -177.5(2) . . . . ? C4 C5 C6 C7 2.3(4) . . . . ? C37 O8 C7 C8 1.3(4) . . . . ? C37 O8 C7 C6 -179.8(2) . . . . ? O7 C6 C7 O8 0.6(3) . . . . ? C5 C6 C7 O8 -179.2(2) . . . . ? O7 C6 C7 C8 179.6(2) . . . . ? C5 C6 C7 C8 -0.2(4) . . . . ? O8 C7 C8 C9 176.3(2) . . . . ? C6 C7 C8 C9 -2.6(4) . . . . ? C5 C4 C9 C8 -1.2(4) . . . . ? N1 C4 C9 C8 177.1(2) . . . . ? C5 C4 C9 N2 -179.8(2) . . . . ? N1 C4 C9 N2 -1.5(3) . . . . ? C7 C8 C9 C4 3.3(4) . . . . ? C7 C8 C9 N2 -178.2(2) . . . . ? C10 N2 C9 C4 -176.2(2) . . . . ? Fe1 N2 C9 C4 1.1(3) . . . . ? C10 N2 C9 C8 5.2(4) . . . . ? Fe1 N2 C9 C8 -177.5(2) . . . . ? C9 N2 C10 C11 -178.2(2) . . . . ? Fe1 N2 C10 C11 4.9(4) . . . . ? N2 C10 C11 C12 -1.2(4) . . . . ? N2 C10 C11 C14 179.8(3) . . . . ? Fe1 O2 C12 C11 5.0(4) . . . . ? Fe1 O2 C12 C13 -175.32(17) . . . . ? C10 C11 C12 O2 -4.0(4) . . . . ? C14 C11 C12 O2 174.9(2) . . . . ? C10 C11 C12 C13 176.5(3) . . . . ? C14 C11 C12 C13 -4.7(4) . . . . ? C15 O4 C14 O3 -1.7(4) . . . . ? C15 O4 C14 C11 178.9(2) . . . . ? C10 C11 C14 O3 4.1(4) . . . . ? C12 C11 C14 O3 -174.9(3) . . . . ? C10 C11 C14 O4 -176.5(2) . . . . ? C12 C11 C14 O4 4.6(4) . . . . ? C14 O4 C15 C16 177.5(2) . . . . ? C19 O6 C18 O5 -1.5(4) . . . . ? C19 O6 C18 C2 177.5(2) . . . . ? C1 C2 C18 O5 174.4(3) . . . . ? C3 C2 C18 O5 -4.0(4) . . . . ? C1 C2 C18 O6 -4.5(4) . . . . ? C3 C2 C18 O6 177.1(2) . . . . ? C18 O6 C19 C20 -175.4(3) . . . . ? C6 O7 C21 C22 169.2(2) . . . . ? O7 C21 C22 C23 65.1(3) . . . . ? C21 C22 C23 C24 -172.8(2) . . . . ? C22 C23 C24 C25 -173.6(2) . . . . ? C23 C24 C25 C26 -179.0(2) . . . . ? C24 C25 C26 C27 -174.7(2) . . . . ? C25 C26 C27 C28 -179.3(2) . . . . ? C26 C27 C28 C29 -176.3(2) . . . . ? C27 C28 C29 C30 -178.4(2) . . . . ? C28 C29 C30 C31 -178.0(2) . . . . ? C29 C30 C31 C32 -178.2(2) . . . . ? C30 C31 C32 C33 -179.0(2) . . . . ? C31 C32 C33 C34 -177.6(2) . . . . ? C32 C33 C34 C35 -179.7(2) . . . . ? C33 C34 C35 C36 -177.5(3) . . . . ? C7 O8 C37 C38 -170.6(2) . . . . ? O8 C37 C38 C39 -60.2(3) . . . . ? C37 C38 C39 C40 178.6(2) . . . . ? C38 C39 C40 C41 -178.1(2) . . . . ? C39 C40 C41 C42 179.5(2) . . . . ? C40 C41 C42 C43 -179.5(2) . . . . ? C41 C42 C43 C44 -179.4(2) . . . . ? C42 C43 C44 C45 -179.7(3) . . . . ? C43 C44 C45 C46 -179.6(2) . . . . ? C44 C45 C46 C47 -179.5(3) . . . . ? C45 C46 C47 C48 -179.0(2) . . . . ? C46 C47 C48 C49 -179.2(3) . . . . ? C47 C48 C49 C50 -179.9(2) . . . . ? C48 C49 C50 C51 -178.5(3) . . . . ? C49 C50 C51 C52 179.6(3) . . . . ? C57 N3 C53 C54 -2.4(4) . . . . ? Fe1 N3 C53 C54 172.7(2) . . . . ? N3 C53 C54 C55 0.6(4) . . . . ? C53 C54 C55 C56 1.3(4) . . . . ? C54 C55 C56 C57 -1.4(4) . . . . ? C53 N3 C57 C56 2.3(4) . . . . ? Fe1 N3 C57 C56 -172.8(2) . . . . ? C55 C56 C57 N3 -0.4(4) . . . . ? C62 N4 C58 C59 0.1(4) . . . . ? Fe1 N4 C58 C59 178.8(2) . . . . ? N4 C58 C59 C60 -0.3(4) . . . . ? C58 C59 C60 C61 0.5(4) . . . . ? C59 C60 C61 C62 -0.6(4) . . . . ? C58 N4 C62 C61 -0.1(4) . . . . ? Fe1 N4 C62 C61 -178.8(2) . . . . ? C60 C61 C62 N4 0.4(4) . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? #?# use this item for nonbonding or very weakly bonding contacts, e.g.: #?# Sb1 N13 3.906(13) . . ? #?# Mn Mn 3.253(2) . 2 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? _geom_special_details ? #:---------------------------------------------------------------------------- #:--------------------------ARCHIVING AND CHECKING---------------------------- #:---------------------------------------------------------------------------- _audit_block_code '[Fe12a(C16)(Py)2]125K' #?# style: 'Element1_El2_Ligand1_Lig2_Anion_MeasurementCode_CrystalOwner' _audit_creation_method 'form98_non/compatible with shelxl97-2' _chemical_name_systematic ? #?# style: 'lithium meso-oxolanediolate monohydrate' _chemical_formula_moiety ? #?# style: 'C36 H60 O30, 0.8(C5 H12), 4.25(H2 O)' _chemical_formula_sum 'C62 H96 Fe N4 O8' _chemical_formula_weight 1081.293 #?# use the correct formula; take care of Hs not included in the atom list! _chemical_melting_point ? #?# in K! _cell_formula_units_Z 2 #?# adjust to _chemical_formula_[] _exptl_crystal_density_diffrn 1.18703 #?# include sigma (s) from: s(rho)=s(V)/V*rho _exptl_crystal_F_000 1172