 
data_02sot050
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Phil Gale 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C35 H29 Fe N3 O2' 
_chemical_formula_weight          579.46 
 
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' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 '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
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.3589(7) 
_cell_length_b                    16.076(2) 
_cell_length_c                    17.627(3) 
_cell_angle_alpha                 86.856(12) 
_cell_angle_beta                  89.616(12) 
_cell_angle_gamma                 84.448(9) 
_cell_volume                      2635.6(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.460 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1208 
_exptl_absorpt_coefficient_mu     0.612 
_exptl_absorpt_correction_type    multiscans 
_exptl_absorpt_correction_T_min   0.8620 
_exptl_absorpt_correction_T_max   0.9413 
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD'
_diffrn_measurement_method        'Φ & ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21862 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0643 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          4.62 
_diffrn_reflns_theta_max          24.11 
_reflns_number_total              21893 
_reflns_number_gt                 17568 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0574P)²+9.0504P] where P=(Fo²+2Fc²)/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          21893 
_refine_ls_number_parameters      740 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0833 
_refine_ls_R_factor_gt            0.0591 
_refine_ls_wR_factor_ref          0.1541 
_refine_ls_wR_factor_gt           0.1380 
_refine_ls_goodness_of_fit_ref    1.042 
_refine_ls_restrained_S_all       1.042 
_refine_ls_shift/su_max           0.011 
_refine_ls_shift/su_mean          0.001 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.80450(6) 0.01660(3) 0.36938(3) 0.01690(15) Uani 1 1 d . . . 
N1 N 0.7664(3) -0.01781(19) 0.16720(16) 0.0156(7) Uani 1 1 d . . . 
H1 H 0.6839 0.0083 0.1807 0.019 Uiso 1 1 calc R . . 
N2 N 0.7926(3) 0.08964(18) -0.01756(15) 0.0115(7) Uani 1 1 d . . . 
H2 H 0.8798 0.0735 -0.0334 0.014 Uiso 1 1 calc R . . 
N3 N 0.6097(3) 0.18140(18) -0.18121(16) 0.0154(7) Uani 1 1 d . . . 
H3 H 0.5266 0.1794 -0.1579 0.019 Uiso 1 1 calc R . . 
O1 O 0.9441(3) -0.02210(17) 0.08113(14) 0.0257(7) Uani 1 1 d . . . 
O2 O 0.8498(3) 0.17298(16) -0.15873(13) 0.0197(6) Uani 1 1 d . . . 
C1 C 0.6609(4) 0.1179(3) 0.3445(2) 0.0252(10) Uani 1 1 d . . . 
H1 H 0.6670 0.1584 0.3036 0.030 Uiso 1 1 calc R . . 
C2 C 0.7168(4) 0.1219(3) 0.4180(2) 0.0257(10) Uani 1 1 d . . . 
H2 H 0.7676 0.1656 0.4354 0.031 Uiso 1 1 calc R . . 
C3 C 0.6843(4) 0.0500(3) 0.4611(2) 0.0248(10) Uani 1 1 d . . . 
H3 H 0.7091 0.0368 0.5128 0.030 Uiso 1 1 calc R . . 
C4 C 0.6082(4) 0.0004(3) 0.4142(2) 0.0263(10) Uani 1 1 d . . . 
H4 H 0.5733 -0.0518 0.4287 0.032 Uiso 1 1 calc R . . 
C5 C 0.5941(4) 0.0429(3) 0.3426(2) 0.0270(11) Uani 1 1 d . . . 
H5 H 0.5473 0.0243 0.2999 0.032 Uiso 1 1 calc R . . 
C6 C 0.9653(4) 0.0198(2) 0.2919(2) 0.0195(9) Uani 1 1 d . . . 
H6 H 0.9723 0.0615 0.2521 0.023 Uiso 1 1 calc R . . 
C7 C 1.0203(4) 0.0219(2) 0.3657(2) 0.0213(9) Uani 1 1 d . . . 
H7 H 1.0713 0.0650 0.3841 0.026 Uiso 1 1 calc R . . 
C8 C 0.9869(4) -0.0505(2) 0.4077(2) 0.0199(9) Uani 1 1 d . . . 
H8 H 1.0105 -0.0648 0.4594 0.024 Uiso 1 1 calc R . . 
C9 C 0.9115(4) -0.0986(2) 0.3589(2) 0.0172(9) Uani 1 1 d . . . 
H9 H 0.8762 -0.1509 0.3722 0.021 Uiso 1 1 calc R . . 
C10 C 0.8983(4) -0.0545(2) 0.2866(2) 0.0157(9) Uani 1 1 d . . . 
C11 C 0.8326(4) -0.0843(2) 0.2177(2) 0.0162(9) Uani 1 1 d . . . 
H11A H 0.9077 -0.1174 0.1893 0.019 Uiso 1 1 calc R . . 
H11B H 0.7591 -0.1220 0.2338 0.019 Uiso 1 1 calc R . . 
C12 C 0.8245(4) 0.0059(2) 0.1010(2) 0.0134(8) Uani 1 1 d . . . 
C13 C 0.7350(4) 0.0658(2) 0.05076(19) 0.0127(8) Uani 1 1 d . . . 
C14 C 0.5980(4) 0.1048(2) 0.05516(19) 0.0123(8) Uani 1 1 d . . . 
C15 C 0.5713(4) 0.1540(2) -0.01304(19) 0.0125(8) Uani 1 1 d . . . 
C16 C 0.6943(4) 0.1420(2) -0.05710(19) 0.0125(8) Uani 1 1 d . . . 
C17 C 0.7284(4) 0.1681(2) -0.1363(2) 0.0151(8) Uani 1 1 d . . . 
C18 C 0.6036(4) 0.1981(2) -0.2609(2) 0.0165(9) Uani 1 1 d . . . 
C19 C 0.4751(4) 0.2346(2) -0.2903(2) 0.0225(10) Uani 1 1 d . . . 
H19 H 0.3977 0.2496 -0.2571 0.027 Uiso 1 1 calc R . . 
C20 C 0.4577(4) 0.2497(3) -0.3678(2) 0.0263(10) Uani 1 1 d . . . 
H20 H 0.3691 0.2751 -0.3880 0.032 Uiso 1 1 calc R . . 
C21 C 0.5709(4) 0.2275(3) -0.4154(2) 0.0248(10) Uani 1 1 d . . . 
H21 H 0.5605 0.2379 -0.4688 0.030 Uiso 1 1 calc R . . 
C22 C 0.6976(4) 0.1905(3) -0.3863(2) 0.0237(10) Uani 1 1 d . . . 
H22 H 0.7748 0.1753 -0.4196 0.028 Uiso 1 1 calc R . . 
C23 C 0.7149(4) 0.1750(2) -0.3088(2) 0.0176(9) Uani 1 1 d . . . 
H23 H 0.8030 0.1486 -0.2890 0.021 Uiso 1 1 calc R . . 
C24 C 0.4944(4) 0.1029(2) 0.11868(19) 0.0136(8) Uani 1 1 d . . . 
C25 C 0.4724(4) 0.1706(2) 0.1643(2) 0.0166(9) Uani 1 1 d . . . 
H25 H 0.5272 0.2171 0.1561 0.020 Uiso 1 1 calc R . . 
C26 C 0.3708(4) 0.1709(2) 0.2219(2) 0.0201(9) Uani 1 1 d . . . 
H26 H 0.3567 0.2173 0.2532 0.024 Uiso 1 1 calc R . . 
C27 C 0.2906(4) 0.1042(2) 0.2337(2) 0.0212(9) Uani 1 1 d . . . 
H27 H 0.2214 0.1042 0.2734 0.025 Uiso 1 1 calc R . . 
C28 C 0.3104(4) 0.0377(3) 0.1883(2) 0.0237(10) Uani 1 1 d . . . 
H28 H 0.2543 -0.0082 0.1964 0.028 Uiso 1 1 calc R . . 
C29 C 0.4112(4) 0.0370(2) 0.1312(2) 0.0200(9) Uani 1 1 d . . . 
H29 H 0.4237 -0.0094 0.0998 0.024 Uiso 1 1 calc R . . 
C30 C 0.3066(4) 0.1695(2) -0.0320(2) 0.0196(9) Uani 1 1 d . . . 
H30 H 0.3055 0.1116 -0.0181 0.023 Uiso 1 1 calc R . . 
C31 C 0.1803(4) 0.2165(2) -0.0510(2) 0.0185(9) Uani 1 1 d . . . 
H31 H 0.0931 0.1908 -0.0512 0.022 Uiso 1 1 calc R . . 
C32 C 0.1797(4) 0.3010(3) -0.0698(2) 0.0215(10) Uani 1 1 d . . . 
H32 H 0.0922 0.3338 -0.0821 0.026 Uiso 1 1 calc R . . 
C33 C 0.3065(4) 0.3373(2) -0.0706(2) 0.0193(9) Uani 1 1 d . . . 
H33 H 0.3066 0.3953 -0.0839 0.023 Uiso 1 1 calc R . . 
C34 C 0.4346(4) 0.2899(2) -0.05209(19) 0.0163(9) Uani 1 1 d . . . 
H34 H 0.5216 0.3159 -0.0527 0.020 Uiso 1 1 calc R . . 
C35 C 0.4367(4) 0.2054(2) -0.03273(19) 0.0118(8) Uani 1 1 d . . . 
Fe2 Fe 0.21144(6) 0.49541(3) 0.13854(3) 0.01575(14) Uani 1 1 d . . . 
N4 N 0.3248(3) 0.55976(19) 0.32009(16) 0.0179(7) Uani 1 1 d . . . 
H4A H 0.2338 0.5717 0.3078 0.021 Uiso 1 1 calc R . . 
N5 N 0.3123(3) 0.59858(18) 0.52042(16) 0.0144(7) Uani 1 1 d . . . 
H5A H 0.4013 0.5834 0.5349 0.017 Uiso 1 1 calc R . . 
N6 N 0.1392(3) 0.67928(18) 0.68770(15) 0.0149(7) Uani 1 1 d . . . 
H6A H 0.0529 0.6842 0.6674 0.018 Uiso 1 1 calc R . . 
O3 O 0.4887(3) 0.53421(16) 0.41246(13) 0.0200(6) Uani 1 1 d . . . 
O4 O 0.3723(3) 0.63868(17) 0.66366(14) 0.0234(7) Uani 1 1 d . . . 
C36 C 0.1826(5) 0.3928(2) 0.2058(2) 0.0256(10) Uani 1 1 d . . . 
H36 H 0.2476 0.3680 0.2436 0.031 Uiso 1 1 calc R . . 
C37 C 0.1830(5) 0.3732(2) 0.1295(2) 0.0246(10) Uani 1 1 d . . . 
H37 H 0.2483 0.3332 0.1063 0.029 Uiso 1 1 calc R . . 
C38 C 0.0701(4) 0.4231(3) 0.0933(2) 0.0265(10) Uani 1 1 d . . . 
H38 H 0.0452 0.4227 0.0411 0.032 Uiso 1 1 calc R . . 
C39 C -0.0005(4) 0.4737(2) 0.1472(2) 0.0235(10) Uani 1 1 d . . . 
H39 H -0.0814 0.5133 0.1380 0.028 Uiso 1 1 calc R . . 
C40 C 0.0701(4) 0.4553(3) 0.2173(2) 0.0244(10) Uani 1 1 d . . . 
H40 H 0.0461 0.4805 0.2638 0.029 Uiso 1 1 calc R . . 
C41 C 0.4221(4) 0.5089(2) 0.1202(2) 0.0187(9) Uani 1 1 d . . . 
H41 H 0.4982 0.4652 0.1209 0.022 Uiso 1 1 calc R . . 
C42 C 0.3397(4) 0.5399(2) 0.0560(2) 0.0185(9) Uani 1 1 d . . . 
H42 H 0.3503 0.5207 0.0061 0.022 Uiso 1 1 calc R . . 
C43 C 0.2385(4) 0.6048(2) 0.0794(2) 0.0196(9) Uani 1 1 d . . . 
H43 H 0.1690 0.6366 0.0478 0.024 Uiso 1 1 calc R . . 
C44 C 0.2585(4) 0.6141(2) 0.1576(2) 0.0162(9) Uani 1 1 d . . . 
H44 H 0.2055 0.6536 0.1877 0.019 Uiso 1 1 calc R . . 
C45 C 0.3712(4) 0.5544(2) 0.1835(2) 0.0158(9) Uani 1 1 d . . . 
C46 C 0.4304(4) 0.5411(3) 0.2620(2) 0.0216(10) Uani 1 1 d . . . 
H46A H 0.4710 0.4821 0.2699 0.026 Uiso 1 1 calc R . . 
H46B H 0.5097 0.5770 0.2671 0.026 Uiso 1 1 calc R . . 
C47 C 0.3654(4) 0.5588(2) 0.3929(2) 0.0161(9) Uani 1 1 d . . . 
C48 C 0.2601(4) 0.5913(2) 0.44923(19) 0.0146(9) Uani 1 1 d . . . 
C49 C 0.1156(4) 0.6196(2) 0.44953(19) 0.0124(8) Uani 1 1 d . . . 
C50 C 0.0817(4) 0.6461(2) 0.52358(19) 0.0130(8) Uani 1 1 d . . . 
C51 C 0.2076(4) 0.6324(2) 0.56524(19) 0.0120(8) Uani 1 1 d . . . 
C52 C 0.2483(4) 0.6502(2) 0.6429(2) 0.0146(9) Uani 1 1 d . . . 
C53 C 0.1478(4) 0.7028(2) 0.76344(19) 0.0143(9) Uani 1 1 d . . . 
C54 C 0.2551(4) 0.6689(2) 0.8121(2) 0.0194(9) Uani 1 1 d . . . 
H54 H 0.3290 0.6295 0.7951 0.023 Uiso 1 1 calc R . . 
C55 C 0.2532(4) 0.6934(3) 0.8864(2) 0.0222(10) Uani 1 1 d . . . 
H55 H 0.3272 0.6706 0.9203 0.027 Uiso 1 1 calc R . . 
C56 C 0.1467(4) 0.7499(2) 0.9120(2) 0.0224(10) Uani 1 1 d . . . 
H56 H 0.1469 0.7658 0.9632 0.027 Uiso 1 1 calc R . . 
C57 C 0.0396(4) 0.7835(2) 0.8629(2) 0.0235(10) Uani 1 1 d . . . 
H57 H -0.0343 0.8229 0.8800 0.028 Uiso 1 1 calc R . . 
C58 C 0.0398(4) 0.7598(2) 0.7889(2) 0.0206(9) Uani 1 1 d . . . 
H58 H -0.0344 0.7826 0.7552 0.025 Uiso 1 1 calc R . . 
C59 C 0.0186(4) 0.6744(2) 0.3228(2) 0.0147(9) Uani 1 1 d . . . 
H59 H 0.0913 0.7118 0.3192 0.018 Uiso 1 1 calc R . . 
C60 C -0.0777(4) 0.6740(2) 0.2641(2) 0.0186(9) Uani 1 1 d . . . 
H60 H -0.0705 0.7103 0.2201 0.022 Uiso 1 1 calc R . . 
C61 C -0.1842(4) 0.6210(2) 0.2695(2) 0.0185(9) Uani 1 1 d . . . 
H61 H -0.2494 0.6195 0.2286 0.022 Uiso 1 1 calc R . . 
C62 C -0.1971(4) 0.5697(2) 0.3344(2) 0.0188(9) Uani 1 1 d . . . 
H62 H -0.2730 0.5345 0.3387 0.023 Uiso 1 1 calc R . . 
C63 C -0.1002(4) 0.5697(2) 0.3921(2) 0.0155(9) Uani 1 1 d . . . 
H63 H -0.1090 0.5340 0.4364 0.019 Uiso 1 1 calc R . . 
C64 C 0.0114(4) 0.6214(2) 0.38682(19) 0.0115(8) Uani 1 1 d . . . 
C65 C -0.1619(4) 0.6312(3) 0.5787(2) 0.0206(9) Uani 1 1 d . . . 
H65 H -0.1358 0.5729 0.5877 0.025 Uiso 1 1 calc R . . 
C66 C -0.2982(4) 0.6644(3) 0.5972(2) 0.0243(10) Uani 1 1 d . . . 
H66 H -0.3654 0.6287 0.6180 0.029 Uiso 1 1 calc R . . 
C67 C -0.3373(4) 0.7483(3) 0.5858(2) 0.0256(10) Uani 1 1 d . . . 
H67 H -0.4311 0.7711 0.5990 0.031 Uiso 1 1 calc R . . 
C68 C -0.2393(5) 0.7998(3) 0.5550(2) 0.0299(11) Uani 1 1 d . . . 
H68 H -0.2654 0.8582 0.5471 0.036 Uiso 1 1 calc R . . 
C69 C -0.1035(4) 0.7663(2) 0.5358(2) 0.0222(10) Uani 1 1 d . . . 
H69 H -0.0372 0.8020 0.5142 0.027 Uiso 1 1 calc R . . 
C70 C -0.0621(4) 0.6817(2) 0.54723(19) 0.0140(8) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Fe1 C8 2.028(4) . ? 
Fe1 C5 2.027(4) . ? 
Fe1 C4 2.030(4) . ? 
Fe1 C6 2.028(4) . ? 
Fe1 C7 2.030(4) . ? 
Fe1 C3 2.029(4) . ? 
Fe1 C9 2.035(4) . ? 
Fe1 C2 2.038(4) . ? 
Fe1 C1 2.039(4) . ? 
Fe1 C10 2.044(4) . ? 
N1 C12 1.336(5) . ? 
N1 C11 1.447(4) . ? 
N2 C16 1.355(4) . ? 
N2 C13 1.367(4) . ? 
N3 C17 1.362(5) . ? 
N3 C18 1.416(4) . ? 
O1 C12 1.222(4) . ? 
O2 C17 1.209(4) . ? 
C1 C2 1.407(6) . ? 
C1 C5 1.413(6) . ? 
C2 C3 1.405(6) . ? 
C3 C4 1.420(6) . ? 
C4 C5 1.403(6) . ? 
C6 C7 1.406(5) . ? 
C6 C10 1.409(5) . ? 
C7 C8 1.405(5) . ? 
C8 C9 1.422(5) . ? 
C9 C10 1.425(5) . ? 
C10 C11 1.489(5) . ? 
C12 C13 1.474(5) . ? 
C13 C14 1.375(5) . ? 
C14 C15 1.413(5) . ? 
C14 C24 1.477(5) . ? 
C15 C16 1.388(5) . ? 
C15 C35 1.471(5) . ? 
C16 C17 1.477(5) . ? 
C18 C23 1.373(5) . ? 
C18 C19 1.378(5) . ? 
C19 C20 1.382(5) . ? 
C20 C21 1.379(5) . ? 
C21 C22 1.364(5) . ? 
C22 C23 1.382(5) . ? 
C24 C29 1.383(5) . ? 
C24 C25 1.388(5) . ? 
C25 C26 1.385(5) . ? 
C26 C27 1.373(5) . ? 
C27 C28 1.367(5) . ? 
C28 C29 1.375(5) . ? 
C30 C31 1.373(5) . ? 
C30 C35 1.396(5) . ? 
C31 C32 1.380(5) . ? 
C32 C33 1.372(5) . ? 
C33 C34 1.387(5) . ? 
C34 C35 1.381(5) . ? 
Fe2 C36 2.017(4) . ? 
Fe2 C42 2.025(3) . ? 
Fe2 C37 2.023(4) . ? 
Fe2 C41 2.026(4) . ? 
Fe2 C45 2.033(4) . ? 
Fe2 C43 2.031(4) . ? 
Fe2 C40 2.034(4) . ? 
Fe2 C38 2.038(4) . ? 
Fe2 C44 2.045(4) . ? 
Fe2 C39 2.050(4) . ? 
N4 C47 1.339(5) . ? 
N4 C46 1.442(4) . ? 
N5 C51 1.347(4) . ? 
N5 C48 1.365(4) . ? 
N6 C52 1.350(4) . ? 
N6 C53 1.412(4) . ? 
O3 C47 1.228(4) . ? 
O4 C52 1.213(4) . ? 
C36 C37 1.399(5) . ? 
C36 C40 1.405(6) . ? 
C37 C38 1.398(6) . ? 
C38 C39 1.406(5) . ? 
C39 C40 1.408(6) . ? 
C41 C42 1.414(5) . ? 
C41 C45 1.422(5) . ? 
C42 C43 1.416(5) . ? 
C43 C44 1.410(5) . ? 
C44 C45 1.416(5) . ? 
C45 C46 1.490(5) . ? 
C47 C48 1.475(5) . ? 
C48 C49 1.385(5) . ? 
C49 C50 1.420(5) . ? 
C49 C64 1.476(5) . ? 
C50 C51 1.385(5) . ? 
C50 C70 1.478(5) . ? 
C51 C52 1.474(5) . ? 
C53 C54 1.377(5) . ? 
C53 C58 1.386(5) . ? 
C54 C55 1.388(5) . ? 
C55 C56 1.374(5) . ? 
C56 C57 1.380(5) . ? 
C57 C58 1.379(5) . ? 
C59 C64 1.382(5) . ? 
C59 C60 1.378(5) . ? 
C60 C61 1.372(5) . ? 
C61 C62 1.384(5) . ? 
C62 C63 1.368(5) . ? 
C63 C64 1.397(5) . ? 
C65 C66 1.378(5) . ? 
C65 C70 1.389(5) . ? 
C66 C67 1.368(6) . ? 
C67 C68 1.383(6) . ? 
C68 C69 1.379(5) . ? 
C69 C70 1.382(5) . ? 
 
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 
C8 Fe1 C5 158.76(17) . . ? 
C8 Fe1 C4 122.76(16) . . ? 
C5 Fe1 C4 40.47(16) . . ? 
C8 Fe1 C6 68.36(15) . . ? 
C5 Fe1 C6 123.45(16) . . ? 
C4 Fe1 C6 159.64(16) . . ? 
C8 Fe1 C7 40.51(15) . . ? 
C5 Fe1 C7 159.46(17) . . ? 
C4 Fe1 C7 158.51(16) . . ? 
C6 Fe1 C7 40.55(15) . . ? 
C8 Fe1 C3 107.88(16) . . ? 
C5 Fe1 C3 68.06(16) . . ? 
C4 Fe1 C3 40.94(15) . . ? 
C6 Fe1 C3 157.74(16) . . ? 
C7 Fe1 C3 122.37(16) . . ? 
C8 Fe1 C9 40.96(15) . . ? 
C5 Fe1 C9 122.74(17) . . ? 
C4 Fe1 C9 107.88(17) . . ? 
C6 Fe1 C9 68.30(15) . . ? 
C7 Fe1 C9 68.35(16) . . ? 
C3 Fe1 C9 124.20(16) . . ? 
C8 Fe1 C2 123.22(16) . . ? 
C5 Fe1 C2 68.13(17) . . ? 
C4 Fe1 C2 68.60(17) . . ? 
C6 Fe1 C2 121.90(16) . . ? 
C7 Fe1 C2 107.34(17) . . ? 
C3 Fe1 C2 40.41(16) . . ? 
C9 Fe1 C2 160.11(15) . . ? 
C8 Fe1 C1 159.09(17) . . ? 
C5 Fe1 C1 40.68(16) . . ? 
C4 Fe1 C1 68.49(17) . . ? 
C6 Fe1 C1 107.25(16) . . ? 
C7 Fe1 C1 122.96(17) . . ? 
C3 Fe1 C1 67.98(16) . . ? 
C9 Fe1 C1 158.32(15) . . ? 
C2 Fe1 C1 40.37(16) . . ? 
C8 Fe1 C10 68.84(15) . . ? 
C5 Fe1 C10 107.68(16) . . ? 
C4 Fe1 C10 123.58(16) . . ? 
C6 Fe1 C10 40.47(14) . . ? 
C7 Fe1 C10 68.36(15) . . ? 
C3 Fe1 C10 160.63(16) . . ? 
C9 Fe1 C10 40.90(14) . . ? 
C2 Fe1 C10 157.42(16) . . ? 
C1 Fe1 C10 121.98(15) . . ? 
C12 N1 C11 123.2(3) . . ? 
C16 N2 C13 109.2(3) . . ? 
C17 N3 C18 128.0(3) . . ? 
C2 C1 C5 107.7(4) . . ? 
C2 C1 Fe1 69.8(2) . . ? 
C5 C1 Fe1 69.2(2) . . ? 
C1 C2 C3 108.0(4) . . ? 
C1 C2 Fe1 69.8(2) . . ? 
C3 C2 Fe1 69.4(2) . . ? 
C2 C3 C4 108.5(4) . . ? 
C2 C3 Fe1 70.1(2) . . ? 
C4 C3 Fe1 69.5(2) . . ? 
C5 C4 C3 107.1(4) . . ? 
C5 C4 Fe1 69.7(2) . . ? 
C3 C4 Fe1 69.5(2) . . ? 
C4 C5 C1 108.8(4) . . ? 
C4 C5 Fe1 69.9(2) . . ? 
C1 C5 Fe1 70.1(2) . . ? 
C7 C6 C10 108.8(3) . . ? 
C7 C6 Fe1 69.8(2) . . ? 
C10 C6 Fe1 70.4(2) . . ? 
C6 C7 C8 108.3(3) . . ? 
C6 C7 Fe1 69.7(2) . . ? 
C8 C7 Fe1 69.7(2) . . ? 
C7 C8 C9 107.8(3) . . ? 
C7 C8 Fe1 69.8(2) . . ? 
C9 C8 Fe1 69.8(2) . . ? 
C8 C9 C10 107.9(3) . . ? 
C8 C9 Fe1 69.2(2) . . ? 
C10 C9 Fe1 69.9(2) . . ? 
C6 C10 C9 107.2(3) . . ? 
C6 C10 C11 126.9(3) . . ? 
C9 C10 C11 125.8(3) . . ? 
C6 C10 Fe1 69.2(2) . . ? 
C9 C10 Fe1 69.2(2) . . ? 
C11 C10 Fe1 129.2(3) . . ? 
N1 C11 C10 114.0(3) . . ? 
O1 C12 N1 122.4(3) . . ? 
O1 C12 C13 120.8(3) . . ? 
N1 C12 C13 116.8(3) . . ? 
N2 C13 C14 108.2(3) . . ? 
N2 C13 C12 117.3(3) . . ? 
C14 C13 C12 134.4(3) . . ? 
C13 C14 C15 107.4(3) . . ? 
C13 C14 C24 129.2(3) . . ? 
C15 C14 C24 123.3(3) . . ? 
C16 C15 C14 106.5(3) . . ? 
C16 C15 C35 127.8(3) . . ? 
C14 C15 C35 125.6(3) . . ? 
N2 C16 C15 108.6(3) . . ? 
N2 C16 C17 118.2(3) . . ? 
C15 C16 C17 132.9(3) . . ? 
O2 C17 N3 124.3(3) . . ? 
O2 C17 C16 122.9(3) . . ? 
N3 C17 C16 112.7(3) . . ? 
C23 C18 C19 119.9(3) . . ? 
C23 C18 N3 123.2(3) . . ? 
C19 C18 N3 116.8(3) . . ? 
C18 C19 C20 120.7(4) . . ? 
C21 C20 C19 119.0(4) . . ? 
C22 C21 C20 120.3(4) . . ? 
C21 C22 C23 120.8(4) . . ? 
C18 C23 C22 119.4(4) . . ? 
C29 C24 C25 118.5(4) . . ? 
C29 C24 C14 121.4(3) . . ? 
C25 C24 C14 120.0(3) . . ? 
C26 C25 C24 120.3(3) . . ? 
C27 C26 C25 120.0(4) . . ? 
C28 C27 C26 120.0(4) . . ? 
C27 C28 C29 120.3(4) . . ? 
C28 C29 C24 120.8(4) . . ? 
C31 C30 C35 121.1(4) . . ? 
C30 C31 C32 120.2(4) . . ? 
C33 C32 C31 119.5(4) . . ? 
C32 C33 C34 120.6(4) . . ? 
C35 C34 C33 120.6(3) . . ? 
C34 C35 C30 118.1(3) . . ? 
C34 C35 C15 121.4(3) . . ? 
C30 C35 C15 120.5(3) . . ? 
C36 Fe2 C42 142.74(17) . . ? 
C36 Fe2 C37 40.51(16) . . ? 
C42 Fe2 C37 112.80(16) . . ? 
C36 Fe2 C41 112.06(17) . . ? 
C42 Fe2 C41 40.85(14) . . ? 
C37 Fe2 C41 107.72(16) . . ? 
C36 Fe2 C45 108.36(16) . . ? 
C42 Fe2 C45 68.93(15) . . ? 
C37 Fe2 C45 132.76(16) . . ? 
C41 Fe2 C45 41.03(14) . . ? 
C36 Fe2 C43 174.81(16) . . ? 
C42 Fe2 C43 40.88(15) . . ? 
C37 Fe2 C43 144.62(16) . . ? 
C41 Fe2 C43 68.62(16) . . ? 
C45 Fe2 C43 68.57(15) . . ? 
C36 Fe2 C40 40.60(16) . . ? 
C42 Fe2 C40 175.78(17) . . ? 
C37 Fe2 C40 68.34(16) . . ? 
C41 Fe2 C40 143.19(16) . . ? 
C45 Fe2 C40 113.53(15) . . ? 
C43 Fe2 C40 136.06(17) . . ? 
C36 Fe2 C38 67.69(17) . . ? 
C42 Fe2 C38 110.11(16) . . ? 
C37 Fe2 C38 40.27(16) . . ? 
C41 Fe2 C38 133.61(16) . . ? 
C45 Fe2 C38 172.61(17) . . ? 
C43 Fe2 C38 115.84(16) . . ? 
C40 Fe2 C38 67.92(16) . . ? 
C36 Fe2 C44 134.54(16) . . ? 
C42 Fe2 C44 68.51(15) . . ? 
C37 Fe2 C44 173.03(17) . . ? 
C41 Fe2 C44 68.49(15) . . ? 
C45 Fe2 C44 40.64(14) . . ? 
C43 Fe2 C44 40.49(15) . . ? 
C40 Fe2 C44 110.88(15) . . ? 
C38 Fe2 C44 146.45(17) . . ? 
C36 Fe2 C39 67.74(17) . . ? 
C42 Fe2 C39 135.82(16) . . ? 
C37 Fe2 C39 67.86(16) . . ? 
C41 Fe2 C39 173.78(16) . . ? 
C45 Fe2 C39 145.19(16) . . ? 
C43 Fe2 C39 112.18(16) . . ? 
C40 Fe2 C39 40.34(16) . . ? 
C38 Fe2 C39 40.22(15) . . ? 
C44 Fe2 C39 116.38(16) . . ? 
C47 N4 C46 119.8(3) . . ? 
C51 N5 C48 109.9(3) . . ? 
C52 N6 C53 127.3(3) . . ? 
C37 C36 C40 108.7(4) . . ? 
C37 C36 Fe2 70.0(2) . . ? 
C40 C36 Fe2 70.4(2) . . ? 
C36 C37 C38 107.7(4) . . ? 
C36 C37 Fe2 69.5(2) . . ? 
C38 C37 Fe2 70.4(2) . . ? 
C37 C38 C39 108.4(4) . . ? 
C37 C38 Fe2 69.3(2) . . ? 
C39 C38 Fe2 70.3(2) . . ? 
C38 C39 C40 107.9(4) . . ? 
C38 C39 Fe2 69.4(2) . . ? 
C40 C39 Fe2 69.2(2) . . ? 
C36 C40 C39 107.3(4) . . ? 
C36 C40 Fe2 69.0(2) . . ? 
C39 C40 Fe2 70.4(2) . . ? 
C42 C41 C45 108.1(3) . . ? 
C42 C41 Fe2 69.5(2) . . ? 
C45 C41 Fe2 69.8(2) . . ? 
C41 C42 C43 107.8(3) . . ? 
C41 C42 Fe2 69.6(2) . . ? 
C43 C42 Fe2 69.8(2) . . ? 
C44 C43 C42 108.2(3) . . ? 
C44 C43 Fe2 70.3(2) . . ? 
C42 C43 Fe2 69.3(2) . . ? 
C43 C44 C45 108.2(3) . . ? 
C43 C44 Fe2 69.2(2) . . ? 
C45 C44 Fe2 69.2(2) . . ? 
C44 C45 C41 107.6(3) . . ? 
C44 C45 C46 127.4(3) . . ? 
C41 C45 C46 125.0(3) . . ? 
C44 C45 Fe2 70.1(2) . . ? 
C41 C45 Fe2 69.2(2) . . ? 
C46 C45 Fe2 127.0(3) . . ? 
N4 C46 C45 113.2(3) . . ? 
O3 C47 N4 121.3(3) . . ? 
O3 C47 C48 120.2(3) . . ? 
N4 C47 C48 118.5(3) . . ? 
N5 C48 C49 107.7(3) . . ? 
N5 C48 C47 115.8(3) . . ? 
C49 C48 C47 136.4(3) . . ? 
C48 C49 C50 107.1(3) . . ? 
C48 C49 C64 128.1(3) . . ? 
C50 C49 C64 124.7(3) . . ? 
C51 C50 C49 106.5(3) . . ? 
C51 C50 C70 129.3(3) . . ? 
C49 C50 C70 124.2(3) . . ? 
N5 C51 C50 108.7(3) . . ? 
N5 C51 C52 117.0(3) . . ? 
C50 C51 C52 134.2(3) . . ? 
O4 C52 N6 123.6(3) . . ? 
O4 C52 C51 120.9(3) . . ? 
N6 C52 C51 115.4(3) . . ? 
C54 C53 C58 120.2(3) . . ? 
C54 C53 N6 122.3(3) . . ? 
C58 C53 N6 117.4(3) . . ? 
C53 C54 C55 118.7(4) . . ? 
C56 C55 C54 121.4(4) . . ? 
C55 C56 C57 119.4(4) . . ? 
C56 C57 C58 119.9(4) . . ? 
C57 C58 C53 120.3(4) . . ? 
C64 C59 C60 121.2(3) . . ? 
C61 C60 C59 119.6(4) . . ? 
C60 C61 C62 120.2(4) . . ? 
C63 C62 C61 119.9(4) . . ? 
C62 C63 C64 120.8(3) . . ? 
C59 C64 C63 118.2(3) . . ? 
C59 C64 C49 122.0(3) . . ? 
C63 C64 C49 119.8(3) . . ? 
C66 C65 C70 121.0(4) . . ? 
C67 C66 C65 120.4(4) . . ? 
C66 C67 C68 119.5(4) . . ? 
C69 C68 C67 119.9(4) . . ? 
C68 C69 C70 121.3(4) . . ? 
C69 C70 C65 117.8(4) . . ? 
C69 C70 C50 120.7(3) . . ? 
C65 C70 C50 121.4(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 
N2 H2 O1  0.88 1.98 2.843(4) 168.5 2_755 
N5 H5A O3  0.88 2.22 2.900(4) 133.5 2_666 
 
_diffrn_measured_fraction_theta_max    0.956 
_diffrn_reflns_theta_full              24.11 
_diffrn_measured_fraction_theta_full   0.956 
_refine_diff_density_max    0.534 
_refine_diff_density_min   -0.375 
_refine_diff_density_rms    0.083 
