#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321687
loop_
_publ_author_name
'John R. Hagadorn'
'Lawrence Que,'
'William B. Tolman'
_publ_section_title
;
 N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes
 of a Sterically Hindered Benzoate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6086
_journal_page_last               6090
_journal_paper_doi               10.1021/ic000531o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C59.5 H70 Fe N2 O4'
_chemical_formula_weight         933.03
_chemical_name_common            L2Fe(TMEDA)0.5(toluene)
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.51
_cell_angle_beta                 99.0430(10)
_cell_angle_gamma                115.0360(10)
_cell_formula_units_Z            2
_cell_length_a                   13.20570(10)
_cell_length_b                   14.4476(2)
_cell_length_c                   15.63760(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1
_cell_volume                     2642.24(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18881
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+2.0452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                7010
_reflns_number_total             9150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000531o_1.cif
_cod_data_source_block           98117p
_cod_original_cell_volume        2642.26(4)
_cod_original_formula_sum        'C59.50 H70 Fe N2 O4'
_cod_database_code               4321687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.46591(3) 0.18895(3) 0.32859(2) 0.03020(11) Uani 1 1 d . . .
O1 O 0.4869(2) 0.26843(16) 0.21449(14) 0.0586(6) Uani 1 1 d . . .
O2 O 0.4600(2) 0.33385(16) 0.33062(13) 0.0547(6) Uani 1 1 d . . .
O3 O 0.47176(16) 0.07043(13) 0.27069(11) 0.0380(4) Uani 1 1 d . . .
O4 O 0.47130(18) -0.05409(15) 0.34859(12) 0.0462(5) Uani 1 1 d . . .
N1 N 0.33095(19) 0.11697(17) 0.40225(14) 0.0374(5) Uani 1 1 d . . .
N2 N 0.57567(19) 0.23309(17) 0.45896(14) 0.0364(5) Uani 1 1 d . . .
C1 C 0.4755(2) 0.33872(19) 0.25375(17) 0.0299(6) Uani 1 1 d . . .
C2 C 0.4785(2) 0.42990(19) 0.21099(16) 0.0297(6) Uani 1 1 d . . .
C3 C 0.5834(2) 0.51443(19) 0.21244(16) 0.0315(6) Uani 1 1 d . . .
C4 C 0.5832(2) 0.5974(2) 0.17271(18) 0.0394(7) Uani 1 1 d . . .
H4A H 0.6537 0.6554 0.1737 0.047 Uiso 1 1 calc R . .
C5 C 0.4833(3) 0.5977(2) 0.1318(2) 0.0471(8) Uani 1 1 d . . .
H5A H 0.4849 0.6554 0.1049 0.057 Uiso 1 1 calc R . .
C6 C 0.3802(3) 0.5136(2) 0.13024(18) 0.0407(7) Uani 1 1 d . . .
H6A H 0.3113 0.5139 0.1019 0.049 Uiso 1 1 calc R . .
C7 C 0.3760(2) 0.42858(19) 0.16946(16) 0.0315(6) Uani 1 1 d . . .
C8 C 0.6931(2) 0.51443(18) 0.25491(17) 0.0314(6) Uani 1 1 d . . .
C9 C 0.7392(2) 0.55346(19) 0.34372(17) 0.0374(6) Uani 1 1 d . . .
C10 C 0.8416(2) 0.5529(2) 0.38048(19) 0.0428(7) Uani 1 1 d . . .
H10A H 0.8728 0.5788 0.4408 0.051 Uiso 1 1 calc R . .
C11 C 0.8997(2) 0.5163(2) 0.3330(2) 0.0438(7) Uani 1 1 d . . .
C12 C 0.8532(2) 0.4789(2) 0.24497(19) 0.0412(7) Uani 1 1 d . . .
H12A H 0.8925 0.4539 0.2111 0.049 Uiso 1 1 calc R . .
C13 C 0.7505(2) 0.4772(2) 0.20497(17) 0.0355(6) Uani 1 1 d . . .
C14 C 0.6779(3) 0.5940(2) 0.39841(19) 0.0506(8) Uani 1 1 d . . .
H14A H 0.6014 0.5394 0.3972 0.076 Uiso 1 1 calc R . .
H14B H 0.6716 0.6530 0.3746 0.076 Uiso 1 1 calc R . .
H14C H 0.7210 0.6159 0.4589 0.076 Uiso 1 1 calc R . .
C15 C 1.0115(3) 0.5167(3) 0.3747(2) 0.0617(9) Uani 1 1 d . . .
H15A H 1.0468 0.5004 0.3290 0.093 Uiso 1 1 calc R . .
H15B H 0.9971 0.4648 0.4146 0.093 Uiso 1 1 calc R . .
H15C H 1.0629 0.5851 0.4074 0.093 Uiso 1 1 calc R . .
C16 C 0.7023(3) 0.4349(2) 0.10930(18) 0.0503(8) Uani 1 1 d . . .
H16A H 0.6934 0.4885 0.0778 0.075 Uiso 1 1 calc R . .
H16B H 0.6278 0.3754 0.1029 0.075 Uiso 1 1 calc R . .
H16C H 0.7544 0.4134 0.0851 0.075 Uiso 1 1 calc R . .
C17 C 0.2653(2) 0.33630(19) 0.16452(16) 0.0307(6) Uani 1 1 d . . .
C18 C 0.2234(2) 0.2577(2) 0.09326(17) 0.0355(6) Uani 1 1 d . . .
C19 C 0.1204(2) 0.1722(2) 0.08939(18) 0.0386(7) Uani 1 1 d . . .
H19A H 0.0919 0.1189 0.0410 0.046 Uiso 1 1 calc R . .
C20 C 0.0580(2) 0.1627(2) 0.15437(18) 0.0390(7) Uani 1 1 d . . .
C21 C 0.1005(2) 0.2408(2) 0.22431(18) 0.0375(6) Uani 1 1 d . . .
H21A H 0.0583 0.2347 0.2693 0.045 Uiso 1 1 calc R . .
C22 C 0.2031(2) 0.3281(2) 0.23105(17) 0.0338(6) Uani 1 1 d . . .
C23 C 0.2904(3) 0.2653(2) 0.02193(19) 0.0505(8) Uani 1 1 d . . .
H23A H 0.3646 0.2680 0.0469 0.076 Uiso 1 1 calc R . .
H23B H 0.3020 0.3280 -0.0042 0.076 Uiso 1 1 calc R . .
H23C H 0.2480 0.2048 -0.0231 0.076 Uiso 1 1 calc R . .
C24 C -0.0548(3) 0.0690(3) 0.1485(2) 0.0587(9) Uani 1 1 d . . .
H24A H -0.0620 0.0146 0.1040 0.088 Uiso 1 1 calc R . .
H24B H -0.1176 0.0879 0.1323 0.088 Uiso 1 1 calc R . .
H24C H -0.0577 0.0439 0.2053 0.088 Uiso 1 1 calc R . .
C25 C 0.2463(3) 0.4123(2) 0.30817(18) 0.0445(7) Uani 1 1 d . . .
H25A H 0.2570 0.4778 0.2872 0.067 Uiso 1 1 calc R . .
H25B H 0.3193 0.4191 0.3410 0.067 Uiso 1 1 calc R . .
H25C H 0.1906 0.3948 0.3464 0.067 Uiso 1 1 calc R . .
C26 C 0.4755(2) -0.01539(19) 0.28082(17) 0.0301(6) Uani 1 1 d . . .
C27 C 0.4828(2) -0.06969(17) 0.19819(15) 0.0252(5) Uani 1 1 d . . .
C28 C 0.5894(2) -0.05046(18) 0.17990(16) 0.0275(5) Uani 1 1 d . . .
C29 C 0.5954(2) -0.09638(19) 0.10144(16) 0.0308(6) Uani 1 1 d . . .
H29A H 0.6678 -0.0839 0.0887 0.037 Uiso 1 1 calc R . .
C30 C 0.4971(2) -0.16013(19) 0.04171(17) 0.0342(6) Uani 1 1 d . . .
H30A H 0.5018 -0.1900 -0.0125 0.041 Uiso 1 1 calc R . .
C31 C 0.3918(2) -0.18023(19) 0.06119(17) 0.0322(6) Uani 1 1 d . . .
H31A H 0.3242 -0.2251 0.0205 0.039 Uiso 1 1 calc R . .
C32 C 0.3833(2) -0.13591(18) 0.13926(16) 0.0290(6) Uani 1 1 d . . .
C33 C 0.6949(2) 0.01810(18) 0.24588(16) 0.0284(6) Uani 1 1 d . . .
C34 C 0.7425(2) 0.1257(2) 0.24897(17) 0.0340(6) Uani 1 1 d . . .
C35 C 0.8355(2) 0.1864(2) 0.31512(19) 0.0428(7) Uani 1 1 d . . .
H35A H 0.8673 0.2593 0.3179 0.051 Uiso 1 1 calc R . .
C36 C 0.8833(2) 0.1447(2) 0.37689(19) 0.0435(7) Uani 1 1 d . . .
C37 C 0.8384(2) 0.0377(2) 0.37100(18) 0.0399(7) Uani 1 1 d . . .
H37A H 0.8722 0.0079 0.4120 0.048 Uiso 1 1 calc R . .
C38 C 0.7450(2) -0.0262(2) 0.30603(16) 0.0317(6) Uani 1 1 d . . .
C39 C 0.6961(3) 0.1755(2) 0.1815(2) 0.0451(7) Uani 1 1 d . . .
H39A H 0.6135 0.1489 0.1769 0.068 Uiso 1 1 calc R . .
H39B H 0.7120 0.1595 0.1247 0.068 Uiso 1 1 calc R . .
H39C H 0.7327 0.2504 0.1990 0.068 Uiso 1 1 calc R . .
C40 C 0.9813(3) 0.2132(3) 0.4503(2) 0.0662(10) Uani 1 1 d . . .
H40A H 1.0168 0.1723 0.4783 0.099 Uiso 1 1 calc R . .
H40B H 0.9528 0.2427 0.4935 0.099 Uiso 1 1 calc R . .
H40C H 1.0380 0.2690 0.4266 0.099 Uiso 1 1 calc R . .
C41 C 0.6984(3) -0.1418(2) 0.30052(19) 0.0422(7) Uani 1 1 d . . .
H41A H 0.7036 -0.1706 0.2439 0.063 Uiso 1 1 calc R . .
H41B H 0.6184 -0.1710 0.3064 0.063 Uiso 1 1 calc R . .
H41C H 0.7429 -0.1589 0.3477 0.063 Uiso 1 1 calc R . .
C42 C 0.2691(2) -0.15593(19) 0.15970(17) 0.0325(6) Uani 1 1 d . . .
C43 C 0.2178(2) -0.2338(2) 0.2097(2) 0.0435(7) Uani 1 1 d . . .
C44 C 0.1119(3) -0.2516(2) 0.2271(2) 0.0569(9) Uani 1 1 d . . .
H44A H 0.0778 -0.3035 0.2619 0.068 Uiso 1 1 calc R . .
C45 C 0.0543(3) -0.1961(2) 0.1956(2) 0.0548(9) Uani 1 1 d . . .
C46 C 0.1064(2) -0.1194(2) 0.1462(2) 0.0468(8) Uani 1 1 d . . .
H46A H 0.0679 -0.0807 0.1240 0.056 Uiso 1 1 calc R . .
C47 C 0.2132(2) -0.0977(2) 0.12821(18) 0.0368(6) Uani 1 1 d . . .
C48 C 0.2769(3) -0.2980(2) 0.2434(2) 0.0578(9) Uani 1 1 d . . .
H48A H 0.3525 -0.2525 0.2787 0.087 Uiso 1 1 calc R . .
H48B H 0.2852 -0.3373 0.1939 0.087 Uiso 1 1 calc R . .
H48C H 0.2313 -0.3457 0.2795 0.087 Uiso 1 1 calc R . .
C49 C -0.0622(3) -0.2176(3) 0.2152(3) 0.0865(14) Uani 1 1 d . . .
H49A H -0.1204 -0.2484 0.1613 0.130 Uiso 1 1 calc R . .
H49B H -0.0616 -0.1528 0.2385 0.130 Uiso 1 1 calc R . .
H49C H -0.0796 -0.2655 0.2585 0.130 Uiso 1 1 calc R . .
C50 C 0.2686(3) -0.0115(2) 0.0766(2) 0.0501(8) Uani 1 1 d . . .
H50A H 0.2828 -0.0395 0.0235 0.075 Uiso 1 1 calc R . .
H50B H 0.3411 0.0400 0.1123 0.075 Uiso 1 1 calc R . .
H50C H 0.2178 0.0210 0.0605 0.075 Uiso 1 1 calc R . .
C51 C 0.2505(3) 0.0109(3) 0.3623(3) 0.0696(11) Uani 1 1 d . . .
H51A H 0.2927 -0.0302 0.3559 0.104 Uiso 1 1 calc R . .
H51B H 0.2097 0.0120 0.3047 0.104 Uiso 1 1 calc R . .
H51C H 0.1956 -0.0199 0.3999 0.104 Uiso 1 1 calc R . .
C52 C 0.2674(3) 0.1777(3) 0.4116(2) 0.0641(10) Uani 1 1 d . . .
H52A H 0.3206 0.2485 0.4382 0.096 Uiso 1 1 calc R . .
H52B H 0.2124 0.1467 0.4490 0.096 Uiso 1 1 calc R . .
H52C H 0.2266 0.1787 0.3539 0.096 Uiso 1 1 calc R . .
C53 C 0.3933(3) 0.1130(3) 0.4880(2) 0.0551(9) Uani 1 1 d . . .
H53A H 0.3425 0.0997 0.5306 0.066 Uiso 1 1 calc R . .
H53B H 0.4139 0.0548 0.4824 0.066 Uiso 1 1 calc R . .
C54 C 0.4967(3) 0.2080(3) 0.52131(19) 0.0546(8) Uani 1 1 d . . .
H54A H 0.5359 0.2005 0.5780 0.065 Uiso 1 1 calc R . .
H54B H 0.4760 0.2655 0.5316 0.065 Uiso 1 1 calc R . .
C55 C 0.6422(3) 0.1733(3) 0.4700(2) 0.0561(9) Uani 1 1 d . . .
H55A H 0.5903 0.0994 0.4578 0.084 Uiso 1 1 calc R . .
H55B H 0.6858 0.1901 0.5302 0.084 Uiso 1 1 calc R . .
H55C H 0.6948 0.1905 0.4293 0.084 Uiso 1 1 calc R . .
C56 C 0.6548(3) 0.3433(2) 0.4775(2) 0.0708(11) Uani 1 1 d . . .
H56A H 0.6115 0.3841 0.4704 0.065(11) Uiso 1 1 calc R . .
H56B H 0.7073 0.3599 0.4369 0.111(17) Uiso 1 1 calc R . .
H56C H 0.6983 0.3595 0.5377 0.066(10) Uiso 1 1 calc R . .
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'
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
O3 Fe1 O2 152.74(8) . . ?
O3 Fe1 O1 93.13(7) . . ?
O2 Fe1 O1 59.82(7) . . ?
O3 Fe1 N2 108.92(8) . . ?
O2 Fe1 N2 92.71(8) . . ?
O1 Fe1 N2 129.72(9) . . ?
O3 Fe1 N1 101.79(8) . . ?
O2 Fe1 N1 97.15(8) . . ?
O1 Fe1 N1 137.31(9) . . ?
N2 Fe1 N1 82.65(8) . . ?
O3 Fe1 C1 122.68(8) . . ?
O2 Fe1 C1 30.19(8) . . ?
O1 Fe1 C1 29.62(7) . . ?
N2 Fe1 C1 113.61(8) . . ?
N1 Fe1 C1 119.83(8) . . ?
O3 Fe1 O4 33.32(6) . . ?
O2 Fe1 O4 173.90(6) . . ?
O1 Fe1 O4 126.28(6) . . ?
N2 Fe1 O4 82.90(7) . . ?
N1 Fe1 O4 78.14(7) . . ?
C1 Fe1 O4 155.90(7) . . ?
C1 O1 Fe1 89.61(16) . . ?
C1 O2 Fe1 91.14(16) . . ?
C26 O3 Fe1 144.82(17) . . ?
C26 O4 Fe1 55.94(14) . . ?
C52 N1 C51 109.1(3) . . ?
C52 N1 C53 111.3(2) . . ?
C51 N1 C53 108.4(3) . . ?
C52 N1 Fe1 111.67(18) . . ?
C51 N1 Fe1 112.42(18) . . ?
C53 N1 Fe1 103.76(17) . . ?
C56 N2 C55 108.6(3) . . ?
C56 N2 C54 109.3(3) . . ?
C55 N2 C54 109.6(2) . . ?
C56 N2 Fe1 112.96(18) . . ?
C55 N2 Fe1 110.87(18) . . ?
C54 N2 Fe1 105.47(17) . . ?
O1 C1 O2 119.4(2) . . ?
O1 C1 C2 121.3(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 Fe1 60.77(13) . . ?
O2 C1 Fe1 58.67(13) . . ?
C2 C1 Fe1 177.69(19) . . ?
C7 C2 C3 120.9(2) . . ?
C7 C2 C1 119.2(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C8 120.7(2) . . ?
C2 C3 C8 120.8(2) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C6 C7 121.0(3) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 C17 120.9(2) . . ?
C2 C7 C17 120.6(2) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 C3 119.5(2) . . ?
C9 C8 C3 120.2(2) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C14 120.8(3) . . ?
C8 C9 C14 120.7(3) . . ?
C11 C10 C9 122.5(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C15 121.5(3) . . ?
C12 C11 C15 120.5(3) . . ?
C11 C12 C13 121.8(3) . . ?
C12 C13 C8 118.9(2) . . ?
C12 C13 C16 120.0(3) . . ?
C8 C13 C16 121.0(2) . . ?
C18 C17 C22 120.0(2) . . ?
C18 C17 C7 119.7(2) . . ?
C22 C17 C7 120.3(2) . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 C23 120.4(2) . . ?
C17 C18 C23 120.4(3) . . ?
C20 C19 C18 121.6(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C24 120.8(3) . . ?
C19 C20 C24 120.7(3) . . ?
C20 C21 C22 122.1(3) . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 C25 120.5(2) . . ?
C17 C22 C25 120.9(2) . . ?
O4 C26 O3 125.9(2) . . ?
O4 C26 C27 121.0(2) . . ?
O3 C26 C27 113.1(2) . . ?
C32 C27 C28 120.4(2) . . ?
C32 C27 C26 119.8(2) . . ?
C28 C27 C26 119.7(2) . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 C33 121.4(2) . . ?
C27 C28 C33 119.3(2) . . ?
C30 C29 C28 120.5(2) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C31 C32 121.0(2) . . ?
C31 C32 C27 119.1(2) . . ?
C31 C32 C42 121.0(2) . . ?
C27 C32 C42 119.9(2) . . ?
C38 C33 C34 120.0(2) . . ?
C38 C33 C28 119.3(2) . . ?
C34 C33 C28 120.7(2) . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 C39 120.0(2) . . ?
C33 C34 C39 121.4(2) . . ?
C36 C35 C34 122.4(3) . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 C40 120.9(3) . . ?
C37 C36 C40 120.5(3) . . ?
C38 C37 C36 121.1(3) . . ?
C37 C38 C33 119.3(2) . . ?
C37 C38 C41 120.1(2) . . ?
C33 C38 C41 120.5(2) . . ?
C47 C42 C43 119.9(2) . . ?
C47 C42 C32 120.1(2) . . ?
C43 C42 C32 120.0(2) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C48 120.5(3) . . ?
C42 C43 C48 120.4(2) . . ?
C45 C44 C43 122.1(3) . . ?
C44 C45 C46 118.0(3) . . ?
C44 C45 C49 121.1(3) . . ?
C46 C45 C49 120.9(3) . . ?
C45 C46 C47 121.9(3) . . ?
C46 C47 C42 119.0(2) . . ?
C46 C47 C50 120.3(3) . . ?
C42 C47 C50 120.7(2) . . ?
C54 C53 N1 112.8(3) . . ?
C53 C54 N2 111.4(3) . . ?
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 O3 1.9240(17) . ?
Fe1 O2 2.1259(19) . ?
Fe1 O1 2.172(2) . ?
Fe1 N2 2.189(2) . ?
Fe1 N1 2.193(2) . ?
Fe1 C1 2.488(2) . ?
Fe1 O4 3.5736(19) . ?
O1 C1 1.230(3) . ?
O2 C1 1.252(3) . ?
O3 C26 1.280(3) . ?
O4 C26 1.226(3) . ?
N1 C52 1.464(4) . ?
N1 C51 1.471(4) . ?
N1 C53 1.477(4) . ?
N2 C56 1.466(4) . ?
N2 C55 1.470(4) . ?
N2 C54 1.487(4) . ?
C1 C2 1.502(3) . ?
C2 C7 1.398(4) . ?
C2 C3 1.402(3) . ?
C3 C4 1.384(4) . ?
C3 C8 1.496(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.384(4) . ?
C6 C7 1.390(3) . ?
C7 C17 1.491(4) . ?
C8 C13 1.398(4) . ?
C8 C9 1.402(4) . ?
C9 C10 1.387(4) . ?
C9 C14 1.513(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.387(4) . ?
C11 C15 1.514(4) . ?
C12 C13 1.390(4) . ?
C13 C16 1.509(4) . ?
C17 C18 1.399(4) . ?
C17 C22 1.404(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.510(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.380(4) . ?
C20 C24 1.515(4) . ?
C21 C22 1.389(4) . ?
C22 C25 1.509(4) . ?
C26 C27 1.508(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.388(3) . ?
C28 C33 1.497(3) . ?
C29 C30 1.381(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.386(4) . ?
C32 C42 1.502(4) . ?
C33 C38 1.403(4) . ?
C33 C34 1.403(3) . ?
C34 C35 1.387(4) . ?
C34 C39 1.506(4) . ?
C35 C36 1.377(4) . ?
C36 C37 1.392(4) . ?
C36 C40 1.511(4) . ?
C37 C38 1.391(4) . ?
C38 C41 1.507(4) . ?
C42 C47 1.398(4) . ?
C42 C43 1.401(4) . ?
C43 C44 1.387(4) . ?
C43 C48 1.514(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.387(4) . ?
C45 C49 1.520(4) . ?
C46 C47 1.389(4) . ?
C47 C50 1.508(4) . ?
C53 C54 1.457(4) . ?
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
O3 Fe1 O1 C1 176.19(17) . . . . ?
O2 Fe1 O1 C1 -0.26(16) . . . . ?
N2 Fe1 O1 C1 -65.9(2) . . . . ?
N1 Fe1 O1 C1 65.0(2) . . . . ?
O4 Fe1 O1 C1 179.84(14) . . . . ?
O3 Fe1 O2 C1 -7.5(3) . . . . ?
O1 Fe1 O2 C1 0.26(16) . . . . ?
N2 Fe1 O2 C1 135.70(17) . . . . ?
N1 Fe1 O2 C1 -141.37(17) . . . . ?
O4 Fe1 O2 C1 179(49) . . . . ?
O2 Fe1 O3 C26 179.6(3) . . . . ?
O1 Fe1 O3 C26 172.9(3) . . . . ?
N2 Fe1 O3 C26 38.8(3) . . . . ?
N1 Fe1 O3 C26 -47.4(3) . . . . ?
C1 Fe1 O3 C26 175.1(3) . . . . ?
O4 Fe1 O3 C26 -1.8(2) . . . . ?
O3 Fe1 O4 C26 1.29(18) . . . . ?
O2 Fe1 O4 C26 175.5(7) . . . . ?
O1 Fe1 O4 C26 -5.4(2) . . . . ?
N2 Fe1 O4 C26 -140.39(18) . . . . ?
N1 Fe1 O4 C26 135.67(18) . . . . ?
C1 Fe1 O4 C26 -5.2(3) . . . . ?
O3 Fe1 N1 C52 -148.4(2) . . . . ?
O2 Fe1 N1 C52 11.9(2) . . . . ?
O1 Fe1 N1 C52 -40.4(3) . . . . ?
N2 Fe1 N1 C52 103.7(2) . . . . ?
C1 Fe1 N1 C52 -9.3(2) . . . . ?
O4 Fe1 N1 C52 -172.0(2) . . . . ?
O3 Fe1 N1 C51 -25.3(2) . . . . ?
O2 Fe1 N1 C51 135.0(2) . . . . ?
O1 Fe1 N1 C51 82.7(2) . . . . ?
N2 Fe1 N1 C51 -133.2(2) . . . . ?
C1 Fe1 N1 C51 113.8(2) . . . . ?
O4 Fe1 N1 C51 -49.0(2) . . . . ?
O3 Fe1 N1 C53 91.64(19) . . . . ?
O2 Fe1 N1 C53 -108.08(19) . . . . ?
O1 Fe1 N1 C53 -160.39(18) . . . . ?
N2 Fe1 N1 C53 -16.25(18) . . . . ?
C1 Fe1 N1 C53 -129.29(18) . . . . ?
O4 Fe1 N1 C53 67.99(18) . . . . ?
O3 Fe1 N2 C56 130.1(2) . . . . ?
O2 Fe1 N2 C56 -33.1(2) . . . . ?
O1 Fe1 N2 C56 19.0(3) . . . . ?
N1 Fe1 N2 C56 -129.9(2) . . . . ?
C1 Fe1 N2 C56 -10.5(3) . . . . ?
O4 Fe1 N2 C56 151.2(2) . . . . ?
O3 Fe1 N2 C55 7.9(2) . . . . ?
O2 Fe1 N2 C55 -155.2(2) . . . . ?
O1 Fe1 N2 C55 -103.2(2) . . . . ?
N1 Fe1 N2 C55 107.9(2) . . . . ?
C1 Fe1 N2 C55 -132.68(19) . . . . ?
O4 Fe1 N2 C55 29.02(19) . . . . ?
O3 Fe1 N2 C54 -110.60(18) . . . . ?
O2 Fe1 N2 C54 86.26(19) . . . . ?
O1 Fe1 N2 C54 138.31(18) . . . . ?
N1 Fe1 N2 C54 -10.60(18) . . . . ?
C1 Fe1 N2 C54 108.80(19) . . . . ?
O4 Fe1 N2 C54 -89.49(18) . . . . ?
Fe1 O1 C1 O2 0.4(3) . . . . ?
Fe1 O1 C1 C2 -178.9(2) . . . . ?
Fe1 O2 C1 O1 -0.5(3) . . . . ?
Fe1 O2 C1 C2 178.9(2) . . . . ?
O3 Fe1 C1 O1 -4.5(2) . . . . ?
O2 Fe1 C1 O1 179.5(3) . . . . ?
N2 Fe1 C1 O1 129.97(18) . . . . ?
N1 Fe1 C1 O1 -134.89(17) . . . . ?
O4 Fe1 C1 O1 -0.3(3) . . . . ?
O3 Fe1 C1 O2 175.93(16) . . . . ?
O1 Fe1 C1 O2 -179.5(3) . . . . ?
N2 Fe1 C1 O2 -49.58(19) . . . . ?
N1 Fe1 C1 O2 45.56(19) . . . . ?
O4 Fe1 C1 O2 -179.86(16) . . . . ?
O3 Fe1 C1 C2 151(5) . . . . ?
O2 Fe1 C1 C2 -25(5) . . . . ?
O1 Fe1 C1 C2 156(5) . . . . ?
N2 Fe1 C1 C2 -74(5) . . . . ?
N1 Fe1 C1 C2 21(5) . . . . ?
O4 Fe1 C1 C2 156(5) . . . . ?
O1 C1 C2 C7 93.9(3) . . . . ?
O2 C1 C2 C7 -85.5(3) . . . . ?
Fe1 C1 C2 C7 -61(5) . . . . ?
O1 C1 C2 C3 -85.6(3) . . . . ?
O2 C1 C2 C3 95.1(3) . . . . ?
Fe1 C1 C2 C3 119(5) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -179.8(2) . . . . ?
C7 C2 C3 C8 -178.4(2) . . . . ?
C1 C2 C3 C8 1.0(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C8 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C5 C6 C7 C17 -177.5(3) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 180.0(2) . . . . ?
C3 C2 C7 C17 177.1(2) . . . . ?
C1 C2 C7 C17 -2.3(4) . . . . ?
C4 C3 C8 C13 -88.0(3) . . . . ?
C2 C3 C8 C13 91.2(3) . . . . ?
C4 C3 C8 C9 90.7(3) . . . . ?
C2 C3 C8 C9 -90.1(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C3 C8 C9 C10 -179.5(2) . . . . ?
C13 C8 C9 C14 180.0(2) . . . . ?
C3 C8 C9 C14 1.3(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C14 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C11 C15 179.9(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C15 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C11 C12 C13 C16 -179.4(3) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
C3 C8 C13 C12 179.2(2) . . . . ?
C9 C8 C13 C16 -180.0(2) . . . . ?
C3 C8 C13 C16 -1.3(4) . . . . ?
C6 C7 C17 C18 87.4(3) . . . . ?
C2 C7 C17 C18 -90.2(3) . . . . ?
C6 C7 C17 C22 -92.6(3) . . . . ?
C2 C7 C17 C22 89.7(3) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C7 C17 C18 C19 180.0(2) . . . . ?
C22 C17 C18 C23 -179.3(2) . . . . ?
C7 C17 C18 C23 0.7(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C23 C18 C19 C20 179.2(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C18 C19 C20 C24 179.6(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C24 C20 C21 C22 -179.4(3) . . . . ?
C20 C21 C22 C17 -0.3(4) . . . . ?
C20 C21 C22 C25 179.4(3) . . . . ?
C18 C17 C22 C21 0.2(4) . . . . ?
C7 C17 C22 C21 -179.8(2) . . . . ?
C18 C17 C22 C25 -179.5(2) . . . . ?
C7 C17 C22 C25 0.5(4) . . . . ?
Fe1 O4 C26 O3 -1.31(19) . . . . ?
Fe1 O4 C26 C27 -179.6(3) . . . . ?
Fe1 O3 C26 O4 3.5(5) . . . . ?
Fe1 O3 C26 C27 -178.1(2) . . . . ?
O4 C26 C27 C32 91.0(3) . . . . ?
O3 C26 C27 C32 -87.5(3) . . . . ?
O4 C26 C27 C28 -91.1(3) . . . . ?
O3 C26 C27 C28 90.3(3) . . . . ?
C32 C27 C28 C29 1.3(3) . . . . ?
C26 C27 C28 C29 -176.5(2) . . . . ?
C32 C27 C28 C33 -177.8(2) . . . . ?
C26 C27 C28 C33 4.4(3) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C33 C28 C29 C30 179.4(2) . . . . ?
C28 C29 C30 C31 -1.5(4) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C31 C32 C27 0.5(4) . . . . ?
C30 C31 C32 C42 178.7(2) . . . . ?
C28 C27 C32 C31 -1.7(3) . . . . ?
C26 C27 C32 C31 176.1(2) . . . . ?
C28 C27 C32 C42 -180.0(2) . . . . ?
C26 C27 C32 C42 -2.2(3) . . . . ?
C29 C28 C33 C38 -84.7(3) . . . . ?
C27 C28 C33 C38 94.4(3) . . . . ?
C29 C28 C33 C34 96.4(3) . . . . ?
C27 C28 C33 C34 -84.5(3) . . . . ?
C38 C33 C34 C35 -3.3(4) . . . . ?
C28 C33 C34 C35 175.5(2) . . . . ?
C38 C33 C34 C39 175.6(2) . . . . ?
C28 C33 C34 C39 -5.6(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C39 C34 C35 C36 -178.1(3) . . . . ?
C34 C35 C36 C37 1.8(4) . . . . ?
C34 C35 C36 C40 -177.4(3) . . . . ?
C35 C36 C37 C38 -2.1(4) . . . . ?
C40 C36 C37 C38 177.2(3) . . . . ?
C36 C37 C38 C33 -0.4(4) . . . . ?
C36 C37 C38 C41 179.6(2) . . . . ?
C34 C33 C38 C37 3.1(4) . . . . ?
C28 C33 C38 C37 -175.7(2) . . . . ?
C34 C33 C38 C41 -176.8(2) . . . . ?
C28 C33 C38 C41 4.3(4) . . . . ?
C31 C32 C42 C47 -83.9(3) . . . . ?
C27 C32 C42 C47 94.3(3) . . . . ?
C31 C32 C42 C43 95.4(3) . . . . ?
C27 C32 C42 C43 -86.3(3) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?
C32 C42 C43 C44 -179.5(3) . . . . ?
C47 C42 C43 C48 179.4(3) . . . . ?
C32 C42 C43 C48 0.1(4) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C48 C43 C44 C45 -178.4(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C43 C44 C45 C49 179.6(4) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C49 C45 C46 C47 179.3(3) . . . . ?
C45 C46 C47 C42 1.0(5) . . . . ?
C45 C46 C47 C50 -178.1(3) . . . . ?
C43 C42 C47 C46 -0.9(4) . . . . ?
C32 C42 C47 C46 178.4(3) . . . . ?
C43 C42 C47 C50 178.2(3) . . . . ?
C32 C42 C47 C50 -2.5(4) . . . . ?
C52 N1 C53 C54 -77.0(3) . . . . ?
C51 N1 C53 C54 163.0(3) . . . . ?
Fe1 N1 C53 C54 43.3(3) . . . . ?
N1 C53 C54 N2 -57.7(4) . . . . ?
C56 N2 C54 C53 159.2(3) . . . . ?
C55 N2 C54 C53 -81.9(3) . . . . ?
Fe1 N2 C54 C53 37.5(3) . . . . ?
