data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Artem Melman' _publ_contact_author_address ; Department of Organic Chemistry Hebrew University of Jerusalem Jerusalem 91904 Israel ; _publ_contact_author_email amelman@chem.ch.huji.ac.il _publ_contact_author_phone 972-2-6585270 _publ_contact_author_fax 972-2-6585345 _publ_section_title ; Bis-hydroxyaminotriazines: highly stable hydroxylamine-based ligands for iron(III) cations ; loop_ _publ_author_name 'Artem Melman' 'Irina Ekeltchik' 'Jenny Gun' 'Ovadia Lev' data_artem11m _database_code_depnum_ccdc_archive 'CCDC 264501' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H29 Fe N12 O6, C H4 O' _chemical_formula_sum 'C19 H33 Fe N12 O7' _chemical_formula_weight 597.42 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4324(9) _cell_length_b 13.9381(11) _cell_length_c 17.3580(14) _cell_angle_alpha 92.2360(10) _cell_angle_beta 101.4470(10) _cell_angle_gamma 92.2080(10) _cell_volume 2705.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1252 _exptl_absorpt_coefficient_mu 0.620 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31090 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_sigmaI/netI 0.0538 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 27.00 _reflns_number_total 11703 _reflns_number_gt 7534 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11703 _refine_ls_number_parameters 729 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0846 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1175 _refine_ls_wR_factor_gt 0.1058 _refine_ls_goodness_of_fit_ref 0.952 _refine_ls_restrained_S_all 0.952 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3594(2) 0.31619(17) 0.24512(15) 0.0397(6) Uani 1 1 d . . . C2 C 0.2323(2) 0.27386(19) 0.13202(16) 0.0450(7) Uani 1 1 d . . . C3 C 0.4272(2) 0.25053(19) 0.14096(15) 0.0434(6) Uani 1 1 d . . . C4 C 0.3098(2) 0.3885(2) 0.36579(17) 0.0625(8) Uani 1 1 d . . . H4A H 0.3358 0.4533 0.3836 0.094 Uiso 1 1 calc R . . H4B H 0.3101 0.3498 0.4104 0.094 Uiso 1 1 calc R . . H4C H 0.2303 0.3878 0.3346 0.094 Uiso 1 1 calc R . . C5 C 0.5197(3) 0.1677(2) 0.04062(18) 0.0769(10) Uani 1 1 d . . . H5A H 0.5480 0.1051 0.0530 0.115 Uiso 1 1 calc R . . H5B H 0.5702 0.1992 0.0103 0.115 Uiso 1 1 calc R . . H5C H 0.4393 0.1615 0.0107 0.115 Uiso 1 1 calc R . . C6 C 0.0899(3) 0.2184(2) 0.01068(17) 0.0642(9) Uani 1 1 d . . . H6A H 0.1624 0.2027 -0.0071 0.077 Uiso 1 1 calc R . . H6B H 0.0463 0.2614 -0.0260 0.077 Uiso 1 1 calc R . . C7 C 0.0154(3) 0.1292(2) 0.0132(2) 0.0747(10) Uani 1 1 d . . . H7A H -0.0090 0.1006 -0.0397 0.090 Uiso 1 1 calc R . . H7B H 0.0631 0.0836 0.0450 0.090 Uiso 1 1 calc R . . C8 C -0.0549(3) 0.1884(3) 0.1220(2) 0.0762(10) Uani 1 1 d . . . H8A H -0.0079 0.1440 0.1555 0.091 Uiso 1 1 calc R . . H8B H -0.1263 0.1998 0.1426 0.091 Uiso 1 1 calc R . . C9 C 0.0160(2) 0.2812(2) 0.1240(2) 0.0671(9) Uani 1 1 d . . . H9A H -0.0331 0.3281 0.0948 0.081 Uiso 1 1 calc R . . H9B H 0.0413 0.3061 0.1780 0.081 Uiso 1 1 calc R . . C10 C 0.7608(2) 0.12111(19) 0.35061(15) 0.0415(6) Uani 1 1 d . . . C11 C 0.9594(2) 0.12736(19) 0.35916(15) 0.0438(6) Uani 1 1 d . . . C12 C 0.8607(2) 0.26047(18) 0.33025(14) 0.0393(6) Uani 1 1 d . . . C13 C 0.6221(3) -0.0177(2) 0.35557(19) 0.0650(9) Uani 1 1 d . . . H13A H 0.5764 -0.0450 0.3067 0.097 Uiso 1 1 calc R . . H13B H 0.5755 -0.0223 0.3957 0.097 Uiso 1 1 calc R . . H13C H 0.6937 -0.0520 0.3703 0.097 Uiso 1 1 calc R . . C14 C 0.9359(2) 0.4199(2) 0.2988(2) 0.0627(9) Uani 1 1 d . . . H14A H 1.0113 0.3901 0.3051 0.094 Uiso 1 1 calc R . . H14B H 0.9409 0.4717 0.3376 0.094 Uiso 1 1 calc R . . H14C H 0.9162 0.4445 0.2471 0.094 Uiso 1 1 calc R . . C15 C 1.1700(2) 0.1244(2) 0.3489(2) 0.0652(9) Uani 1 1 d . . . H15A H 1.1692 0.1940 0.3533 0.078 Uiso 1 1 calc R . . H15B H 1.1682 0.1056 0.2943 0.078 Uiso 1 1 calc R . . C16 C 1.2802(3) 0.0923(2) 0.3982(2) 0.0744(10) Uani 1 1 d . . . H16A H 1.3485 0.1169 0.3785 0.089 Uiso 1 1 calc R . . H16B H 1.2869 0.1186 0.4516 0.089 Uiso 1 1 calc R . . C17 C 1.1825(3) -0.0466(3) 0.4279(2) 0.0846(11) Uani 1 1 d . . . H17A H 1.1876 -0.0216 0.4815 0.102 Uiso 1 1 calc R . . H17B H 1.1853 -0.1160 0.4289 0.102 Uiso 1 1 calc R . . C18 C 1.0670(3) -0.0213(2) 0.3792(2) 0.0725(10) Uani 1 1 d . . . H18A H 1.0568 -0.0525 0.3273 0.087 Uiso 1 1 calc R . . H18B H 1.0019 -0.0437 0.4032 0.087 Uiso 1 1 calc R . . C21 C 1.0786(2) 0.62551(17) 0.23649(15) 0.0377(6) Uani 1 1 d . . . C22 C 1.2127(2) 0.66296(18) 0.34769(16) 0.0423(6) Uani 1 1 d . . . C23 C 1.0189(2) 0.68453(19) 0.34604(16) 0.0431(6) Uani 1 1 d . . . C24 C 1.1184(2) 0.5544(2) 0.11283(17) 0.0603(8) Uani 1 1 d . . . H24A H 1.1989 0.5535 0.1421 0.091 Uiso 1 1 calc R . . H24B H 1.1169 0.5917 0.0673 0.091 Uiso 1 1 calc R . . H24C H 1.0889 0.4899 0.0965 0.091 Uiso 1 1 calc R . . C25 C 0.9346(3) 0.7554(2) 0.45503(19) 0.0776(10) Uani 1 1 d . . . H25A H 1.0167 0.7620 0.4818 0.116 Uiso 1 1 calc R . . H25B H 0.8895 0.7188 0.4858 0.116 Uiso 1 1 calc R . . H25C H 0.9028 0.8179 0.4479 0.116 Uiso 1 1 calc R . . C26 C 1.3633(2) 0.7088(2) 0.46856(16) 0.0589(8) Uani 1 1 d . . . H26A H 1.3997 0.6582 0.5005 0.071 Uiso 1 1 calc R . . H26B H 1.2935 0.7279 0.4882 0.071 Uiso 1 1 calc R . . C27 C 1.4505(2) 0.7932(2) 0.47455(18) 0.0616(8) Uani 1 1 d . . . H27A H 1.4110 0.8461 0.4472 0.074 Uiso 1 1 calc R . . H27B H 1.4776 0.8139 0.5294 0.074 Uiso 1 1 calc R . . C28 C 1.5124(2) 0.7412(2) 0.36093(18) 0.0573(8) Uani 1 1 d . . . H28A H 1.5815 0.7271 0.3385 0.069 Uiso 1 1 calc R . . H28B H 1.4731 0.7939 0.3332 0.069 Uiso 1 1 calc R . . C29 C 1.4280(2) 0.6543(2) 0.34914(18) 0.0577(8) Uani 1 1 d . . . H29A H 1.3994 0.6396 0.2933 0.069 Uiso 1 1 calc R . . H29B H 1.4692 0.5994 0.3718 0.069 Uiso 1 1 calc R . . C30 C 0.6742(2) 0.82822(19) 0.16032(14) 0.0399(6) Uani 1 1 d . . . C31 C 0.4755(2) 0.81921(19) 0.15281(14) 0.0403(6) Uani 1 1 d . . . C32 C 0.5753(2) 0.68369(18) 0.16602(14) 0.0385(6) Uani 1 1 d . . . C33 C 0.8107(3) 0.9702(2) 0.1627(2) 0.0669(9) Uani 1 1 d . . . H33A H 0.7389 1.0050 0.1571 0.100 Uiso 1 1 calc R . . H33B H 0.8483 0.9814 0.1189 0.100 Uiso 1 1 calc R . . H33C H 0.8642 0.9915 0.2107 0.100 Uiso 1 1 calc R . . C34 C 0.5011(2) 0.51767(19) 0.18020(18) 0.0576(8) Uani 1 1 d . . . H34A H 0.4243 0.5455 0.1722 0.086 Uiso 1 1 calc R . . H34B H 0.5170 0.4896 0.2306 0.086 Uiso 1 1 calc R . . H34C H 0.5013 0.4689 0.1397 0.086 Uiso 1 1 calc R . . C35 C 0.2568(2) 0.8126(2) 0.14526(18) 0.0550(8) Uani 1 1 d . . . H35A H 0.2700 0.7482 0.1633 0.066 Uiso 1 1 calc R . . H35B H 0.2117 0.8075 0.0916 0.066 Uiso 1 1 calc R . . C36 C 0.1880(2) 0.8656(2) 0.19662(19) 0.0596(8) Uani 1 1 d . . . H36A H 0.1101 0.8333 0.1921 0.072 Uiso 1 1 calc R . . H36B H 0.2295 0.8638 0.2510 0.072 Uiso 1 1 calc R . . C37 C 0.2872(3) 1.0104(2) 0.1859(2) 0.0694(9) Uani 1 1 d . . . H37A H 0.3286 1.0079 0.2403 0.083 Uiso 1 1 calc R . . H37B H 0.2775 1.0774 0.1742 0.083 Uiso 1 1 calc R . . C38 C 0.3613(3) 0.9660(2) 0.1335(2) 0.0656(9) Uani 1 1 d . . . H38A H 0.3244 0.9738 0.0789 0.079 Uiso 1 1 calc R . . H38B H 0.4401 0.9980 0.1435 0.079 Uiso 1 1 calc R . . C41 C 0.7022(4) 0.4102(3) 0.0376(2) 0.1163(15) Uani 1 1 d . . . H41A H 0.7580 0.4613 0.0319 0.175 Uiso 1 1 calc R . . H41B H 0.6222 0.4305 0.0209 0.175 Uiso 1 1 calc R . . H41C H 0.7142 0.3549 0.0058 0.175 Uiso 1 1 calc R . . C42 C 0.7290(4) 0.5269(3) 0.4456(2) 0.1313(19) Uani 1 1 d . . . H42A H 0.8055 0.5009 0.4640 0.197 Uiso 1 1 calc R . . H42B H 0.6669 0.4801 0.4496 0.197 Uiso 1 1 calc R . . H42C H 0.7214 0.5836 0.4771 0.197 Uiso 1 1 calc R . . Fe1 Fe 0.60274(3) 0.27280(3) 0.29782(2) 0.04255(12) Uani 1 1 d . . . Fe2 Fe 0.83357(3) 0.67188(3) 0.19259(2) 0.04376(12) Uani 1 1 d . . . N1 N 0.45405(17) 0.28518(15) 0.21608(12) 0.0392(5) Uani 1 1 d . . . N2 N 0.24632(18) 0.31366(15) 0.20535(13) 0.0462(6) Uani 1 1 d . . . N3 N 0.31968(19) 0.24265(16) 0.09605(12) 0.0472(6) Uani 1 1 d . . . N4 N 0.38896(18) 0.35040(16) 0.31911(13) 0.0475(6) Uani 1 1 d . . . N5 N 0.5219(2) 0.2231(2) 0.11153(14) 0.0681(8) Uani 1 1 d . . . N6 N 0.1202(2) 0.26550(18) 0.08936(14) 0.0584(7) Uani 1 1 d . . . N7 N 0.75750(17) 0.21526(15) 0.33663(12) 0.0407(5) Uani 1 1 d . . . N8 N 0.86146(18) 0.07319(15) 0.36518(13) 0.0449(5) Uani 1 1 d . . . N9 N 0.96596(18) 0.22050(15) 0.34134(13) 0.0438(5) Uani 1 1 d . . . N10 N 0.65299(19) 0.08198(16) 0.34656(14) 0.0507(6) Uani 1 1 d . . . N11 N 0.84500(18) 0.35020(16) 0.30848(14) 0.0499(6) Uani 1 1 d . . . N12 N 1.06456(19) 0.08278(16) 0.37268(14) 0.0547(6) Uani 1 1 d . . . N21 N 0.98739(17) 0.65479(15) 0.26985(12) 0.0388(5) Uani 1 1 d . . . N22 N 1.19300(17) 0.62637(15) 0.27312(13) 0.0429(5) Uani 1 1 d . . . N23 N 1.12872(18) 0.69038(16) 0.38827(12) 0.0470(6) Uani 1 1 d . . . N24 N 1.04424(17) 0.59664(16) 0.16152(13) 0.0457(6) Uani 1 1 d . . . N25 N 0.9271(2) 0.7071(2) 0.38042(14) 0.0659(7) Uani 1 1 d . . . N26 N 1.32741(18) 0.67308(17) 0.38675(13) 0.0517(6) Uani 1 1 d . . . N27 N 0.67833(17) 0.73242(15) 0.16444(13) 0.0421(5) Uani 1 1 d . . . N28 N 0.57398(18) 0.87644(14) 0.15301(12) 0.0416(5) Uani 1 1 d . . . N29 N 0.46928(17) 0.72264(14) 0.15857(12) 0.0402(5) Uani 1 1 d . . . N30 N 0.78161(19) 0.86906(16) 0.16472(14) 0.0503(6) Uani 1 1 d . . . N31 N 0.59129(18) 0.59075(15) 0.17738(14) 0.0484(6) Uani 1 1 d . . . N32 N 0.37172(19) 0.86419(16) 0.14796(14) 0.0523(6) Uani 1 1 d . . . O1 O 0.50768(15) 0.34993(13) 0.35586(10) 0.0498(5) Uani 1 1 d . . . O2 O 0.63247(17) 0.23057(17) 0.16468(11) 0.0557(5) Uani 1 1 d . . . H2 H 0.662(3) 0.286(2) 0.149(2) 0.090(13) Uiso 1 1 d . . . O3 O -0.08807(19) 0.14667(17) 0.04474(15) 0.0803(7) Uani 1 1 d . . . O4 O 0.55798(15) 0.14022(13) 0.32419(11) 0.0521(5) Uani 1 1 d . . . O5 O 0.72743(14) 0.37938(12) 0.29566(10) 0.0464(4) Uani 1 1 d . . . O6 O 1.28210(18) -0.00951(17) 0.39912(14) 0.0773(7) Uani 1 1 d . . . O21 O 0.92476(14) 0.59994(13) 0.12759(10) 0.0501(5) Uani 1 1 d . . . O22 O 0.81457(17) 0.70474(18) 0.32996(12) 0.0563(6) Uani 1 1 d . . . H22 H 0.787(3) 0.655(3) 0.342(2) 0.097(15) Uiso 1 1 d . . . O23 O 1.55086(16) 0.76958(14) 0.44144(12) 0.0617(6) Uani 1 1 d . . . O24 O 0.87657(15) 0.80882(13) 0.17716(11) 0.0537(5) Uani 1 1 d . . . O25 O 0.70920(14) 0.56298(12) 0.18716(11) 0.0474(5) Uani 1 1 d . . . O26 O 0.17298(16) 0.96286(14) 0.17672(13) 0.0640(6) Uani 1 1 d . . . O41 O 0.7203(2) 0.3862(2) 0.11770(15) 0.0743(7) Uani 1 1 d . . . H41 H 0.719(3) 0.433(2) 0.1415(18) 0.052(10) Uiso 1 1 d . . . O42 O 0.7191(2) 0.55011(18) 0.36838(16) 0.0807(8) Uani 1 1 d . . . H42 H 0.717(3) 0.503(2) 0.3409(19) 0.073(12) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0403(15) 0.0371(15) 0.0416(16) 0.0031(12) 0.0082(12) 0.0011(12) C2 0.0402(15) 0.0443(16) 0.0475(17) 0.0054(13) 0.0030(13) -0.0072(12) C3 0.0462(16) 0.0463(16) 0.0387(16) 0.0031(13) 0.0113(13) -0.0021(13) C4 0.0497(17) 0.075(2) 0.064(2) -0.0221(17) 0.0205(15) -0.0001(15) C5 0.076(2) 0.098(3) 0.058(2) -0.0244(19) 0.0260(18) -0.006(2) C6 0.0515(18) 0.084(2) 0.0497(19) 0.0024(17) -0.0073(15) -0.0054(17) C7 0.072(2) 0.070(2) 0.071(2) -0.0065(18) -0.0090(19) -0.0064(19) C8 0.055(2) 0.088(3) 0.082(3) 0.001(2) 0.0094(18) -0.0112(19) C9 0.0393(17) 0.078(2) 0.077(2) -0.0117(18) -0.0029(16) 0.0060(16) C10 0.0409(15) 0.0446(17) 0.0392(15) 0.0041(12) 0.0087(12) 0.0010(13) C11 0.0403(15) 0.0458(17) 0.0449(16) 0.0009(13) 0.0068(12) 0.0060(13) C12 0.0382(15) 0.0366(15) 0.0422(15) 0.0023(12) 0.0062(12) 0.0013(12) C13 0.0532(18) 0.0477(18) 0.092(2) 0.0105(17) 0.0119(17) -0.0115(15) C14 0.0469(17) 0.0438(18) 0.101(3) 0.0117(17) 0.0217(17) 0.0000(14) C15 0.0422(17) 0.059(2) 0.096(3) 0.0106(18) 0.0168(17) 0.0056(15) C16 0.0442(18) 0.077(3) 0.098(3) -0.006(2) 0.0065(18) 0.0024(17) C17 0.065(2) 0.075(3) 0.114(3) 0.025(2) 0.012(2) 0.0191(19) C18 0.0509(19) 0.049(2) 0.118(3) 0.0197(19) 0.0131(19) 0.0107(15) C21 0.0320(14) 0.0359(15) 0.0454(16) 0.0048(12) 0.0078(12) -0.0002(11) C22 0.0353(14) 0.0415(16) 0.0486(17) 0.0068(13) 0.0055(13) -0.0049(12) C23 0.0364(15) 0.0466(16) 0.0474(17) 0.0030(13) 0.0119(13) -0.0029(12) C24 0.0469(17) 0.075(2) 0.059(2) -0.0153(16) 0.0154(15) 0.0047(15) C25 0.067(2) 0.098(3) 0.070(2) -0.027(2) 0.0294(18) -0.0163(19) C26 0.0415(16) 0.084(2) 0.0476(18) 0.0094(16) 0.0004(13) -0.0057(15) C27 0.0499(18) 0.077(2) 0.0542(19) -0.0071(16) 0.0048(15) -0.0056(16) C28 0.0403(16) 0.065(2) 0.067(2) -0.0009(16) 0.0117(15) -0.0014(14) C29 0.0325(15) 0.066(2) 0.071(2) -0.0101(16) 0.0038(14) 0.0050(14) C30 0.0360(15) 0.0439(16) 0.0397(15) 0.0073(12) 0.0066(12) -0.0004(12) C31 0.0394(15) 0.0449(16) 0.0373(15) 0.0056(12) 0.0078(12) 0.0050(12) C32 0.0334(14) 0.0437(16) 0.0371(14) 0.0041(12) 0.0035(11) 0.0018(12) C33 0.0540(19) 0.051(2) 0.097(3) 0.0046(18) 0.0188(18) -0.0085(15) C34 0.0396(16) 0.0434(17) 0.093(2) 0.0069(16) 0.0204(16) -0.0004(13) C35 0.0360(15) 0.0530(18) 0.075(2) 0.0055(16) 0.0073(14) 0.0066(13) C36 0.0412(16) 0.055(2) 0.084(2) 0.0087(17) 0.0157(16) 0.0043(14) C37 0.062(2) 0.0472(19) 0.104(3) 0.0107(18) 0.025(2) 0.0122(16) C38 0.0565(19) 0.054(2) 0.095(3) 0.0285(18) 0.0287(18) 0.0177(15) C41 0.148(4) 0.133(4) 0.073(3) -0.002(3) 0.042(3) -0.018(3) C42 0.220(6) 0.109(4) 0.067(3) -0.014(2) 0.049(3) -0.060(3) Fe1 0.0348(2) 0.0482(2) 0.0434(2) 0.00143(18) 0.00415(17) 0.00599(17) Fe2 0.0297(2) 0.0506(3) 0.0506(3) 0.00679(19) 0.00596(17) 0.00356(17) N1 0.0362(12) 0.0471(13) 0.0339(12) -0.0022(10) 0.0070(9) 0.0032(10) N2 0.0340(12) 0.0514(14) 0.0503(14) -0.0037(11) 0.0029(10) -0.0002(10) N3 0.0420(13) 0.0600(15) 0.0369(13) -0.0014(11) 0.0037(10) -0.0053(11) N4 0.0361(12) 0.0623(15) 0.0438(14) -0.0086(11) 0.0084(10) 0.0066(11) N5 0.0445(15) 0.110(2) 0.0475(15) -0.0252(15) 0.0096(12) -0.0002(14) N6 0.0400(14) 0.0714(17) 0.0581(16) -0.0062(13) -0.0009(12) -0.0046(12) N7 0.0317(11) 0.0393(13) 0.0511(14) 0.0060(10) 0.0069(10) 0.0025(9) N8 0.0377(12) 0.0411(13) 0.0569(15) 0.0071(11) 0.0107(11) 0.0026(10) N9 0.0377(12) 0.0368(13) 0.0584(15) 0.0052(11) 0.0118(11) 0.0047(10) N10 0.0395(13) 0.0435(14) 0.0683(16) 0.0104(12) 0.0080(12) -0.0016(11) N11 0.0353(12) 0.0404(14) 0.0754(17) 0.0100(12) 0.0124(12) 0.0040(10) N12 0.0366(13) 0.0444(14) 0.0851(18) 0.0119(13) 0.0138(12) 0.0088(11) N21 0.0298(11) 0.0482(13) 0.0387(12) 0.0022(10) 0.0077(9) 0.0002(9) N22 0.0307(12) 0.0475(14) 0.0495(14) 0.0001(11) 0.0064(10) -0.0002(10) N23 0.0358(12) 0.0626(15) 0.0419(13) 0.0014(11) 0.0077(10) -0.0061(11) N24 0.0312(12) 0.0623(15) 0.0427(14) -0.0066(11) 0.0072(10) 0.0037(10) N25 0.0396(14) 0.110(2) 0.0473(15) -0.0154(15) 0.0116(12) 0.0017(14) N26 0.0332(12) 0.0682(16) 0.0498(15) -0.0023(12) 0.0012(11) -0.0033(11) N27 0.0290(11) 0.0408(13) 0.0564(14) 0.0101(11) 0.0066(10) 0.0016(9) N28 0.0390(12) 0.0381(13) 0.0490(14) 0.0067(10) 0.0110(10) 0.0032(10) N29 0.0319(11) 0.0383(13) 0.0512(14) 0.0047(10) 0.0091(10) 0.0036(9) N30 0.0382(13) 0.0426(14) 0.0705(17) 0.0083(12) 0.0120(12) -0.0026(11) N31 0.0313(12) 0.0387(13) 0.0766(17) 0.0112(12) 0.0118(11) 0.0042(10) N32 0.0412(13) 0.0435(14) 0.0766(17) 0.0147(12) 0.0183(12) 0.0100(11) O1 0.0381(10) 0.0681(13) 0.0398(11) -0.0064(9) 0.0004(8) 0.0092(9) O2 0.0411(11) 0.0745(16) 0.0519(13) -0.0030(11) 0.0110(10) 0.0049(11) O3 0.0568(14) 0.0908(18) 0.0835(18) -0.0023(14) -0.0036(13) -0.0225(13) O4 0.0346(10) 0.0513(12) 0.0692(13) 0.0079(10) 0.0070(9) 0.0012(9) O5 0.0381(10) 0.0412(11) 0.0601(12) 0.0055(9) 0.0082(9) 0.0093(8) O6 0.0464(13) 0.0715(16) 0.114(2) 0.0139(14) 0.0105(13) 0.0181(11) O21 0.0314(10) 0.0697(13) 0.0467(11) -0.0015(9) 0.0018(8) 0.0048(9) O22 0.0351(11) 0.0749(16) 0.0610(14) 0.0043(12) 0.0136(10) 0.0056(11) O23 0.0373(11) 0.0747(15) 0.0689(15) -0.0080(11) 0.0046(10) -0.0077(10) O24 0.0342(10) 0.0545(12) 0.0727(14) 0.0076(10) 0.0110(9) -0.0021(9) O25 0.0310(10) 0.0442(11) 0.0689(13) 0.0109(9) 0.0113(9) 0.0091(8) O26 0.0435(12) 0.0550(13) 0.0962(17) 0.0076(11) 0.0175(11) 0.0122(10) O41 0.0924(18) 0.0708(18) 0.0657(17) -0.0084(14) 0.0321(14) 0.0056(14) O42 0.117(2) 0.0585(16) 0.0766(18) -0.0118(14) 0.0489(16) -0.0038(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N4 1.326(3) . ? C1 N2 1.337(3) . ? C1 N1 1.360(3) . ? C2 N6 1.345(3) . ? C2 N2 1.346(3) . ? C2 N3 1.356(3) . ? C3 N3 1.317(3) . ? C3 N1 1.345(3) . ? C3 N5 1.347(3) . ? C4 N4 1.433(3) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 N5 1.423(3) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 N6 1.463(3) . ? C6 C7 1.486(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 O3 1.425(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 O3 1.414(4) . ? C8 C9 1.495(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N6 1.457(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N10 1.316(3) . ? C10 N8 1.338(3) . ? C10 N7 1.345(3) . ? C11 N9 1.349(3) . ? C11 N8 1.350(3) . ? C11 N12 1.358(3) . ? C12 N9 1.328(3) . ? C12 N11 1.329(3) . ? C12 N7 1.342(3) . ? C13 N10 1.442(3) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 N11 1.434(3) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 N12 1.457(3) . ? C15 C16 1.472(4) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 O6 1.421(4) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 O6 1.419(4) . ? C17 C18 1.482(4) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 N12 1.460(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C21 N24 1.324(3) . ? C21 N22 1.335(3) . ? C21 N21 1.357(3) . ? C22 N22 1.345(3) . ? C22 N26 1.351(3) . ? C22 N23 1.356(3) . ? C23 N23 1.320(3) . ? C23 N21 1.344(3) . ? C23 N25 1.348(3) . ? C24 N24 1.436(3) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 N25 1.421(3) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 N26 1.460(3) . ? C26 C27 1.499(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 O23 1.425(3) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 O23 1.415(3) . ? C28 C29 1.500(4) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 N26 1.458(3) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 N30 1.320(3) . ? C30 N28 1.338(3) . ? C30 N27 1.342(3) . ? C31 N32 1.352(3) . ? C31 N29 1.354(3) . ? C31 N28 1.354(3) . ? C32 N31 1.332(3) . ? C32 N29 1.332(3) . ? C32 N27 1.342(3) . ? C33 N30 1.439(3) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 N31 1.431(3) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 N32 1.465(3) . ? C35 C36 1.493(4) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 O26 1.421(3) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 O26 1.419(3) . ? C37 C38 1.494(4) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 N32 1.457(3) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C41 O41 1.420(4) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 O42 1.375(4) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? Fe1 O1 1.9472(17) . ? Fe1 N7 1.976(2) . ? Fe1 O4 1.9931(18) . ? Fe1 N1 2.004(2) . ? Fe1 O5 2.0255(17) . ? Fe1 O2 2.4544(19) . ? Fe2 O21 1.9557(17) . ? Fe2 N27 1.976(2) . ? Fe2 O24 1.9942(18) . ? Fe2 N21 2.017(2) . ? Fe2 O25 2.0258(17) . ? Fe2 O22 2.464(2) . ? N4 O1 1.381(2) . ? N5 O2 1.407(3) . ? N10 O4 1.384(3) . ? N11 O5 1.397(2) . ? N24 O21 1.379(2) . ? N25 O22 1.404(3) . ? N30 O24 1.386(3) . ? N31 O25 1.397(2) . ? O2 H2 0.90(3) . ? O5 H42 1.89(3) . ? O5 H34B 2.9601 . ? O22 H22 0.80(3) . ? O25 H41 1.97(3) . ? O41 H2 1.68(3) . ? O41 H41 0.76(3) . ? O42 H22 1.75(4) . ? O42 H42 0.79(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 C1 N2 121.5(2) . . ? N4 C1 N1 113.3(2) . . ? N2 C1 N1 125.2(2) . . ? N6 C2 N2 116.8(2) . . ? N6 C2 N3 116.4(2) . . ? N2 C2 N3 126.8(2) . . ? N3 C3 N1 125.8(2) . . ? N3 C3 N5 119.6(2) . . ? N1 C3 N5 114.6(2) . . ? N4 C4 H4A 109.5 . . ? N4 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N4 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N5 C5 H5A 109.5 . . ? N5 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N5 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N6 C6 C7 109.4(2) . . ? N6 C6 H6A 109.8 . . ? C7 C6 H6A 109.8 . . ? N6 C6 H6B 109.8 . . ? C7 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? O3 C7 C6 112.4(3) . . ? O3 C7 H7A 109.1 . . ? C6 C7 H7A 109.1 . . ? O3 C7 H7B 109.1 . . ? C6 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? O3 C8 C9 111.7(3) . . ? O3 C8 H8A 109.3 . . ? C9 C8 H8A 109.3 . . ? O3 C8 H8B 109.3 . . ? C9 C8 H8B 109.3 . . ? H8A C8 H8B 107.9 . . ? N6 C9 C8 109.5(3) . . ? N6 C9 H9A 109.8 . . ? C8 C9 H9A 109.8 . . ? N6 C9 H9B 109.8 . . ? C8 C9 H9B 109.8 . . ? H9A C9 H9B 108.2 . . ? N10 C10 N8 124.5(2) . . ? N10 C10 N7 111.6(2) . . ? N8 C10 N7 123.9(2) . . ? N9 C11 N8 128.1(2) . . ? N9 C11 N12 115.8(2) . . ? N8 C11 N12 116.1(2) . . ? N9 C12 N11 123.3(2) . . ? N9 C12 N7 124.8(2) . . ? N11 C12 N7 111.9(2) . . ? N10 C13 H13A 109.5 . . ? N10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N11 C14 H14A 109.5 . . ? N11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N12 C15 C16 111.0(3) . . ? N12 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? N12 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? O6 C16 C15 112.1(3) . . ? O6 C16 H16A 109.2 . . ? C15 C16 H16A 109.2 . . ? O6 C16 H16B 109.2 . . ? C15 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? O6 C17 C18 112.5(3) . . ? O6 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? O6 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? N12 C18 C17 109.8(3) . . ? N12 C18 H18A 109.7 . . ? C17 C18 H18A 109.7 . . ? N12 C18 H18B 109.7 . . ? C17 C18 H18B 109.7 . . ? H18A C18 H18B 108.2 . . ? N24 C21 N22 121.6(2) . . ? N24 C21 N21 113.4(2) . . ? N22 C21 N21 125.0(2) . . ? N22 C22 N26 117.2(2) . . ? N22 C22 N23 126.6(2) . . ? N26 C22 N23 116.2(2) . . ? N23 C23 N21 125.8(2) . . ? N23 C23 N25 119.4(2) . . ? N21 C23 N25 114.8(2) . . ? N24 C24 H24A 109.5 . . ? N24 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N24 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N25 C25 H25A 109.5 . . ? N25 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N25 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N26 C26 C27 110.0(2) . . ? N26 C26 H26A 109.7 . . ? C27 C26 H26A 109.7 . . ? N26 C26 H26B 109.7 . . ? C27 C26 H26B 109.7 . . ? H26A C26 H26B 108.2 . . ? O23 C27 C26 111.3(2) . . ? O23 C27 H27A 109.4 . . ? C26 C27 H27A 109.4 . . ? O23 C27 H27B 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? O23 C28 C29 112.1(2) . . ? O23 C28 H28A 109.2 . . ? C29 C28 H28A 109.2 . . ? O23 C28 H28B 109.2 . . ? C29 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? N26 C29 C28 109.4(2) . . ? N26 C29 H29A 109.8 . . ? C28 C29 H29A 109.8 . . ? N26 C29 H29B 109.8 . . ? C28 C29 H29B 109.8 . . ? H29A C29 H29B 108.2 . . ? N30 C30 N28 124.2(2) . . ? N30 C30 N27 111.5(2) . . ? N28 C30 N27 124.3(2) . . ? N32 C31 N29 116.3(2) . . ? N32 C31 N28 116.1(2) . . ? N29 C31 N28 127.6(2) . . ? N31 C32 N29 123.3(2) . . ? N31 C32 N27 111.9(2) . . ? N29 C32 N27 124.8(2) . . ? N30 C33 H33A 109.5 . . ? N30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N31 C34 H34A 109.5 . . ? N31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? N31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N32 C35 C36 109.4(2) . . ? N32 C35 H35A 109.8 . . ? C36 C35 H35A 109.8 . . ? N32 C35 H35B 109.8 . . ? C36 C35 H35B 109.8 . . ? H35A C35 H35B 108.2 . . ? O26 C36 C35 112.6(2) . . ? O26 C36 H36A 109.1 . . ? C35 C36 H36A 109.1 . . ? O26 C36 H36B 109.1 . . ? C35 C36 H36B 109.1 . . ? H36A C36 H36B 107.8 . . ? O26 C37 C38 112.1(3) . . ? O26 C37 H37A 109.2 . . ? C38 C37 H37A 109.2 . . ? O26 C37 H37B 109.2 . . ? C38 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? N32 C38 C37 109.7(2) . . ? N32 C38 H38A 109.7 . . ? C37 C38 H38A 109.7 . . ? N32 C38 H38B 109.7 . . ? C37 C38 H38B 109.7 . . ? H38A C38 H38B 108.2 . . ? O41 C41 H41A 109.5 . . ? O41 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? O41 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O42 C42 H42A 109.5 . . ? O42 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O42 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O1 Fe1 N7 128.94(8) . . ? O1 Fe1 O4 101.47(8) . . ? N7 Fe1 O4 75.81(8) . . ? O1 Fe1 N1 78.66(8) . . ? N7 Fe1 N1 151.76(9) . . ? O4 Fe1 N1 94.47(8) . . ? O1 Fe1 O5 94.89(7) . . ? N7 Fe1 O5 75.08(8) . . ? O4 Fe1 O5 150.79(7) . . ? N1 Fe1 O5 112.52(8) . . ? O1 Fe1 O2 142.97(7) . . ? N7 Fe1 O2 86.73(8) . . ? O4 Fe1 O2 96.49(8) . . ? N1 Fe1 O2 67.81(7) . . ? O5 Fe1 O2 84.24(7) . . ? O21 Fe2 N27 130.81(8) . . ? O21 Fe2 O24 103.61(8) . . ? N27 Fe2 O24 75.56(8) . . ? O21 Fe2 N21 78.38(8) . . ? N27 Fe2 N21 150.14(9) . . ? O24 Fe2 N21 93.05(8) . . ? O21 Fe2 O25 93.15(7) . . ? N27 Fe2 O25 75.03(8) . . ? O24 Fe2 O25 150.41(7) . . ? N21 Fe2 O25 114.37(7) . . ? O21 Fe2 O22 142.68(7) . . ? N27 Fe2 O22 85.35(8) . . ? O24 Fe2 O22 93.28(8) . . ? N21 Fe2 O22 67.56(7) . . ? O25 Fe2 O22 87.56(8) . . ? C3 N1 C1 114.8(2) . . ? C3 N1 Fe1 129.50(17) . . ? C1 N1 Fe1 114.28(16) . . ? C1 N2 C2 113.3(2) . . ? C3 N3 C2 113.9(2) . . ? C1 N4 O1 117.7(2) . . ? C1 N4 C4 126.6(2) . . ? O1 N4 C4 115.8(2) . . ? C3 N5 O2 115.5(2) . . ? C3 N5 C5 127.1(3) . . ? O2 N5 C5 115.6(2) . . ? C2 N6 C9 122.3(2) . . ? C2 N6 C6 123.1(3) . . ? C9 N6 C6 113.0(2) . . ? C12 N7 C10 116.9(2) . . ? C12 N7 Fe1 120.91(17) . . ? C10 N7 Fe1 119.93(17) . . ? C10 N8 C11 113.2(2) . . ? C12 N9 C11 112.9(2) . . ? C10 N10 O4 116.9(2) . . ? C10 N10 C13 127.0(2) . . ? O4 N10 C13 115.9(2) . . ? C12 N11 O5 115.9(2) . . ? C12 N11 C14 126.8(2) . . ? O5 N11 C14 117.3(2) . . ? C11 N12 C15 121.1(2) . . ? C11 N12 C18 120.9(2) . . ? C15 N12 C18 113.2(2) . . ? C23 N21 C21 115.0(2) . . ? C23 N21 Fe2 129.29(17) . . ? C21 N21 Fe2 114.41(16) . . ? C21 N22 C22 113.6(2) . . ? C23 N23 C22 113.8(2) . . ? C21 N24 O21 118.0(2) . . ? C21 N24 C24 126.0(2) . . ? O21 N24 C24 115.8(2) . . ? C23 N25 O22 115.5(2) . . ? C23 N25 C25 126.8(3) . . ? O22 N25 C25 115.6(2) . . ? C22 N26 C29 122.6(2) . . ? C22 N26 C26 123.8(2) . . ? C29 N26 C26 113.5(2) . . ? C30 N27 C32 116.9(2) . . ? C30 N27 Fe2 120.26(16) . . ? C32 N27 Fe2 121.28(17) . . ? C30 N28 C31 113.3(2) . . ? C32 N29 C31 113.0(2) . . ? C30 N30 O24 116.5(2) . . ? C30 N30 C33 126.7(2) . . ? O24 N30 C33 116.8(2) . . ? C32 N31 O25 115.6(2) . . ? C32 N31 C34 126.9(2) . . ? O25 N31 C34 117.45(19) . . ? C31 N32 C38 122.9(2) . . ? C31 N32 C35 122.9(2) . . ? C38 N32 C35 113.6(2) . . ? N4 O1 Fe1 113.13(13) . . ? N5 O2 Fe1 110.13(14) . . ? N5 O2 H2 99(2) . . ? Fe1 O2 H2 103(2) . . ? C8 O3 C7 110.3(2) . . ? N10 O4 Fe1 115.02(13) . . ? N11 O5 H42 112.0(10) . . ? N11 O5 Fe1 114.70(13) . . ? H42 O5 Fe1 121.7(10) . . ? N11 O5 H34B 158.6 . . ? H42 O5 H34B 62.2 . . ? Fe1 O5 H34B 83.5 . . ? C17 O6 C16 109.8(2) . . ? N24 O21 Fe2 113.26(14) . . ? N25 O22 Fe2 110.51(14) . . ? N25 O22 H22 99(3) . . ? Fe2 O22 H22 104(3) . . ? C28 O23 C27 109.8(2) . . ? N30 O24 Fe2 115.24(13) . . ? N31 O25 H41 111.8(9) . . ? N31 O25 Fe2 115.23(13) . . ? H41 O25 Fe2 125.3(9) . . ? C37 O26 C36 108.8(2) . . ? C41 O41 H2 124.1(12) . . ? C41 O41 H41 106(2) . . ? H2 O41 H41 118(3) . . ? C42 O42 H22 121.8(12) . . ? C42 O42 H42 111(2) . . ? H22 O42 H42 118(3) . . ? 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 O2 H2 O41 0.90(3) 1.68(3) 2.583(3) 178(3) . O22 H22 O42 0.80(3) 1.75(3) 2.549(3) 177(4) . O41 H41 O25 0.76(3) 1.97(3) 2.720(3) 171(3) . O42 H42 O5 0.79(3) 1.89(3) 2.664(3) 167(3) . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.398 _refine_diff_density_min -0.199 _refine_diff_density_rms 0.053