#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112332.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_4112332
loop_
_publ_author_name
'Emily C. Carson'
'Stephen J. Lippard'
_publ_section_title
;
 Oxidation of Sulfide, Phosphine, and Benzyl Substrates Tethered to
 N-Donor Pyridine Ligands in Carboxylate-Bridged Diiron(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3412
_journal_page_last               3413
_journal_paper_doi               10.1021/ja031806c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C126 H116 Fe2 N2 O10 P2'
_chemical_formula_weight         1991.85
_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                108.520(2)
_cell_angle_beta                 101.298(2)
_cell_angle_gamma                113.080(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1023(15)
_cell_length_b                   16.1989(18)
_cell_length_c                   16.5295(18)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.20
_cell_volume                     2846.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25597
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         13003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                7839
_reflns_number_total             13003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031806csi20040129_032013.cif
_cod_data_source_block           '[Fe2(m-O2CArTol)2(O2CArTol)2(3-Ph2Ppy)2]'
_cod_original_cell_volume        2846.4(5)
_cod_database_code               4112332
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
Fe1 Fe 0.89733(3) 0.91865(3) 0.55204(3) 0.02973(12) Uani 1 1 d .
N1 N 0.79517(19) 0.76044(15) 0.47418(15) 0.0308(5) Uani 1 1 d .
O1 O 1.05880(16) 0.94220(15) 0.57183(14) 0.0442(5) Uani 1 1 d .
O2 O 0.81077(17) 0.95056(14) 0.46338(13) 0.0406(5) Uani 1 1 d .
O3 O 0.95191(17) 1.06079(15) 0.69212(14) 0.0420(5) Uani 1 1 d .
O4 O 0.82172(17) 0.90382(14) 0.64490(12) 0.0389(5) Uani 1 1 d .
P1 P 0.78100(7) 0.51602(6) 0.50335(6) 0.0390(2) Uani 1 1 d .
C1 C 0.8187(2) 0.6963(2) 0.49769(19) 0.0346(6) Uani 1 1 d .
H1A H 0.8967 0.7208 0.5389 0.042 Uiso 1 1 calc R
C2 C 0.7370(2) 0.59661(19) 0.46595(19) 0.0338(6) Uani 1 1 d .
C3 C 0.6249(3) 0.5631(2) 0.4048(2) 0.0421(7) Uani 1 1 d .
H3A H 0.5652 0.4954 0.3811 0.051 Uiso 1 1 calc R
C4 C 0.5997(3) 0.6275(2) 0.3784(2) 0.0447(7) Uani 1 1 d .
H4A H 0.5233 0.6044 0.3357 0.054 Uiso 1 1 calc R
C5 C 0.6857(2) 0.7249(2) 0.41417(19) 0.0365(6) Uani 1 1 d .
H5A H 0.6676 0.7692 0.3960 0.044 Uiso 1 1 calc R
C6 C 0.7519(2) 0.5363(2) 0.6098(2) 0.0392(7) Uani 1 1 d .
C7 C 0.6967(3) 0.5903(2) 0.6420(2) 0.0433(7) Uani 1 1 d .
H7A H 0.6704 0.6198 0.6072 0.052 Uiso 1 1 calc R
C8 C 0.6792(3) 0.6020(2) 0.7236(2) 0.0492(8) Uani 1 1 d .
H8A H 0.6409 0.6391 0.7442 0.059 Uiso 1 1 calc R
C9 C 0.7168(3) 0.5603(3) 0.7758(2) 0.0600(9) Uani 1 1 d .
H9A H 0.7044 0.5681 0.8318 0.072 Uiso 1 1 calc R
C10 C 0.7729(4) 0.5072(3) 0.7447(3) 0.0645(10) Uani 1 1 d .
H10A H 0.7994 0.4783 0.7801 0.077 Uiso 1 1 calc R
C11 C 0.7910(3) 0.4953(2) 0.6632(2) 0.0529(8) Uani 1 1 d .
H11A H 0.8304 0.4590 0.6434 0.063 Uiso 1 1 calc R
C12 C 0.6524(3) 0.3947(2) 0.4229(2) 0.0391(7) Uani 1 1 d .
C13 C 0.5519(3) 0.3450(2) 0.4407(2) 0.0436(7) Uani 1 1 d .
H13A H 0.5504 0.3717 0.5003 0.052 Uiso 1 1 calc R
C14 C 0.4538(3) 0.2569(2) 0.3726(3) 0.0525(9) Uani 1 1 d .
H14A H 0.3859 0.2238 0.3857 0.063 Uiso 1 1 calc R
C15 C 0.4552(3) 0.2181(2) 0.2867(3) 0.0578(9) Uani 1 1 d .
H15A H 0.3875 0.1587 0.2398 0.069 Uiso 1 1 calc R
C16 C 0.5544(4) 0.2647(3) 0.2677(2) 0.0622(10) Uani 1 1 d .
H16A H 0.5551 0.2373 0.2079 0.075 Uiso 1 1 calc R
C17 C 0.6524(3) 0.3511(2) 0.3356(2) 0.0518(8) Uani 1 1 d .
H17A H 0.7214 0.3816 0.3225 0.062 Uiso 1 1 calc R
C18 C 1.1621(2) 0.9923(2) 0.57432(19) 0.0344(6) Uani 1 1 d .
C19 C 1.2590(2) 0.9807(2) 0.62624(19) 0.0316(6) Uani 1 1 d .
C20 C 1.2554(2) 0.8878(2) 0.5932(2) 0.0348(6) Uani 1 1 d .
C21 C 1.3466(3) 0.8794(2) 0.6431(2) 0.0421(7) Uani 1 1 d .
H21A H 1.3465 0.8176 0.6217 0.051 Uiso 1 1 calc R
C22 C 1.4368(3) 0.9581(2) 0.7225(2) 0.0459(8) Uani 1 1 d .
H22A H 1.4977 0.9503 0.7554 0.055 Uiso 1 1 calc R
C23 C 1.4383(3) 1.0483(2) 0.7541(2) 0.0426(7) Uani 1 1 d .
H23A H 1.5003 1.1022 0.8093 0.051 Uiso 1 1 calc R
C24 C 1.3507(2) 1.0618(2) 0.70659(19) 0.0340(6) Uani 1 1 d .
C25 C 1.1604(2) 0.7995(2) 0.5082(2) 0.0350(6) Uani 1 1 d .
C26 C 1.1148(2) 0.8063(2) 0.4292(2) 0.0393(7) Uani 1 1 d .
H26A H 1.1420 0.8699 0.4291 0.047 Uiso 1 1 calc R
C27 C 1.0308(3) 0.7224(2) 0.3508(2) 0.0462(8) Uani 1 1 d .
H27A H 1.0015 0.7293 0.2974 0.055 Uiso 1 1 calc R
C28 C 0.9876(3) 0.6277(2) 0.3476(2) 0.0499(8) Uani 1 1 d .
C29 C 1.0327(3) 0.6215(2) 0.4267(2) 0.0477(8) Uani 1 1 d .
H29A H 1.0051 0.5578 0.4267 0.057 Uiso 1 1 calc R
C30 C 1.1162(3) 0.7046(2) 0.5053(2) 0.0405(7) Uani 1 1 d .
H30A H 1.1445 0.6976 0.5588 0.049 Uiso 1 1 calc R
C31 C 0.8964(4) 0.5360(3) 0.2615(3) 0.0797(12) Uani 1 1 d .
H31A H 0.8773 0.4769 0.2728 0.119 Uiso 1 1 calc R
H31B H 0.9286 0.5306 0.2124 0.119 Uiso 1 1 calc R
H31C H 0.8239 0.5408 0.2431 0.119 Uiso 1 1 calc R
C32 C 1.3575(2) 1.1614(2) 0.74553(18) 0.0352(6) Uani 1 1 d .
C33 C 1.2583(3) 1.1733(2) 0.74910(19) 0.0389(7) Uani 1 1 d .
H33A H 1.1816 1.1162 0.7244 0.047 Uiso 1 1 calc R
C34 C 1.2708(3) 1.2672(2) 0.7882(2) 0.0489(8) Uani 1 1 d .
H34A H 1.2018 1.2733 0.7891 0.059 Uiso 1 1 calc R
C35 C 1.3805(3) 1.3529(2) 0.8262(2) 0.0519(8) Uani 1 1 d .
C36 C 1.4793(3) 1.3411(2) 0.8236(2) 0.0494(8) Uani 1 1 d .
H36A H 1.5560 1.3984 0.8498 0.059 Uiso 1 1 calc R
C37 C 1.4678(3) 1.2478(2) 0.7837(2) 0.0430(7) Uani 1 1 d .
H37A H 1.5369 1.2420 0.7821 0.052 Uiso 1 1 calc R
C38 C 1.3932(4) 1.4556(3) 0.8684(3) 0.0815(13) Uani 1 1 d .
H38A H 1.4772 1.5062 0.8912 0.122 Uiso 1 1 calc R
H38B H 1.3646 1.4621 0.9195 0.122 Uiso 1 1 calc R
H38C H 1.3459 1.4652 0.8220 0.122 Uiso 1 1 calc R
C39 C 0.8801(2) 0.9944(2) 0.7048(2) 0.0359(6) Uani 1 1 d .
C40 C 0.8578(2) 1.0151(2) 0.79350(18) 0.0338(6) Uani 1 1 d .
C41 C 0.8945(2) 0.9758(2) 0.85049(18) 0.0365(6) Uani 1 1 d .
C42 C 0.8665(3) 0.9892(2) 0.9292(2) 0.0437(7) Uani 1 1 d .
H42A H 0.8896 0.9622 0.9681 0.052 Uiso 1 1 calc R
C43 C 0.8063(3) 1.0403(2) 0.9518(2) 0.0485(8) Uani 1 1 d .
H43A H 0.7884 1.0486 1.0058 0.058 Uiso 1 1 calc R
C44 C 0.7717(3) 1.0798(2) 0.8957(2) 0.0466(8) Uani 1 1 d .
H44A H 0.7314 1.1164 0.9123 0.056 Uiso 1 1 calc R
C45 C 0.7953(2) 1.0667(2) 0.81477(19) 0.0382(7) Uani 1 1 d .
C46 C 0.9618(2) 0.9214(2) 0.82964(18) 0.0353(6) Uani 1 1 d .
C47 C 1.0616(3) 0.9587(2) 0.8074(2) 0.0414(7) Uani 1 1 d .
H47A H 1.0884 1.0212 0.8050 0.050 Uiso 1 1 calc R
C48 C 1.1229(3) 0.9068(2) 0.7886(2) 0.0458(8) Uani 1 1 d .
H48A H 1.1909 0.9342 0.7734 0.055 Uiso 1 1 calc R
C49 C 1.0869(3) 0.8154(2) 0.7916(2) 0.0470(8) Uani 1 1 d .
C50 C 0.9876(3) 0.7787(2) 0.8143(2) 0.0493(8) Uani 1 1 d .
H50A H 0.9608 0.7162 0.8167 0.059 Uiso 1 1 calc R
C51 C 0.9269(3) 0.8301(2) 0.8334(2) 0.0434(7) Uani 1 1 d .
H51A H 0.8597 0.8029 0.8495 0.052 Uiso 1 1 calc R
C52 C 1.1527(4) 0.7579(3) 0.7702(3) 0.0742(12) Uani 1 1 d .
H52A H 1.2201 0.7955 0.7557 0.111 Uiso 1 1 calc R
H52B H 1.0985 0.6930 0.7175 0.111 Uiso 1 1 calc R
H52C H 1.1825 0.7480 0.8236 0.111 Uiso 1 1 calc R
C53 C 0.7504(2) 1.1042(2) 0.7544(2) 0.0397(7) Uani 1 1 d .
C54 C 0.6849(2) 1.0449(2) 0.6609(2) 0.0415(7) Uani 1 1 d .
H54A H 0.6717 0.9786 0.6343 0.050 Uiso 1 1 calc R
C55 C 0.6389(3) 1.0799(2) 0.6062(2) 0.0473(8) Uani 1 1 d .
H55A H 0.5958 1.0375 0.5425 0.057 Uiso 1 1 calc R
C56 C 0.6536(3) 1.1750(3) 0.6411(2) 0.0497(8) Uani 1 1 d .
C57 C 0.7200(3) 1.2354(3) 0.7336(3) 0.0532(9) Uani 1 1 d .
H57A H 0.7335 1.3019 0.7592 0.064 Uiso 1 1 calc R
C58 C 0.7675(3) 1.2014(2) 0.7901(2) 0.0481(8) Uani 1 1 d .
H58A H 0.8119 1.2445 0.8535 0.058 Uiso 1 1 calc R
C59 C 0.5996(4) 1.2124(3) 0.5810(3) 0.0717(11) Uani 1 1 d .
H59A H 0.6197 1.2812 0.6181 0.108 Uiso 1 1 calc R
H59B H 0.5128 1.1698 0.5540 0.108 Uiso 1 1 calc R
H59C H 0.6316 1.2103 0.5319 0.108 Uiso 1 1 calc R
C60 C 0.7034(7) 0.7531(5) -0.0108(4) 0.160(3) Uani 1 1 d .
H60A H 0.7091 0.8182 0.0009 0.240 Uiso 1 1 calc R
H60B H 0.6526 0.7214 0.0185 0.240 Uiso 1 1 calc R
H60C H 0.6688 0.7107 -0.0771 0.240 Uiso 1 1 calc R
C61 C 0.8313(7) 0.7673(4) 0.0295(4) 0.133(3) Uani 1 1 d D
H61A H 0.8837 0.7978 -0.0004 0.159 Uiso 1 1 calc R
H61B H 0.8683 0.8104 0.0964 0.159 Uiso 1 1 calc R
C62 C 0.9191(6) 0.6748(7) 0.0393(5) 0.172(4) Uani 1 1 d D
H62A H 0.9602 0.7162 0.1064 0.207 Uiso 1 1 calc R
H62B H 0.9703 0.7036 0.0080 0.207 Uiso 1 1 calc R
C63 C 0.8888(8) 0.5668(7) 0.0139(5) 0.199(4) Uani 1 1 d .
H63A H 0.9623 0.5638 0.0337 0.298 Uiso 1 1 calc R
H63B H 0.8481 0.5275 -0.0527 0.298 Uiso 1 1 calc R
H63C H 0.8363 0.5396 0.0444 0.298 Uiso 1 1 calc R
C64 C 0.5000 0.0000 0.0000 0.156(4) Uani 1 2 d SD
C65 C 0.4771(11) 0.0749(10) -0.0007(8) 0.129(5) Uani 0.50 1 d PD
H65A H 0.4501 0.0965 0.0501 0.154 Uiso 0.50 1 calc PR
H65B H 0.4129 0.0508 -0.0593 0.154 Uiso 0.50 1 calc PR
C66 C 0.5674(9) 0.2428(7) 0.0153(5) 0.083(3) Uani 0.50 1 d P
H66A H 0.5480 0.2692 0.0694 0.100 Uiso 0.50 1 calc PR
H66B H 0.5047 0.2265 -0.0407 0.100 Uiso 0.50 1 calc PR
C67 C 0.6902(12) 0.3167(7) 0.0245(6) 0.129(5) Uani 0.50 1 d P
H67A H 0.6914 0.3788 0.0290 0.194 Uiso 0.50 1 calc PR
H67B H 0.7076 0.2882 -0.0294 0.194 Uiso 0.50 1 calc PR
H67C H 0.7506 0.3305 0.0799 0.194 Uiso 0.50 1 calc PR
O5 O 0.8117(5) 0.6682(4) 0.0098(3) 0.1463(16) Uani 1 1 d D
O6 O 0.5806(6) 0.1549(6) 0.0094(4) 0.111(2) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 O2 123.55(9) . .
O1 Fe1 O4 122.19(9) . .
O2 Fe1 O4 111.37(8) . .
O1 Fe1 N1 102.07(8) . .
O2 Fe1 N1 95.93(8) . .
O4 Fe1 N1 88.01(8) . .
O1 Fe1 Fe1 59.00(6) . 2_776
O2 Fe1 Fe1 65.38(6) . 2_776
O4 Fe1 Fe1 152.95(6) . 2_776
N1 Fe1 Fe1 118.82(6) . 2_776
C1 N1 C5 117.6(2) . .
C1 N1 Fe1 123.75(19) . .
C5 N1 Fe1 116.15(17) . .
C18 O1 Fe1 150.30(19) . .
C18 O2 Fe1 136.86(19) 2_776 .
C39 O4 Fe1 98.38(16) . .
C12 P1 C6 102.14(13) . .
C12 P1 C2 99.31(13) . .
C6 P1 C2 101.72(12) . .
N1 C1 C2 124.3(3) . .
C1 C2 C3 116.3(2) . .
C1 C2 P1 120.0(2) . .
C3 C2 P1 123.7(2) . .
C4 C3 C2 120.3(3) . .
C5 C4 C3 119.2(3) . .
N1 C5 C4 122.3(3) . .
C7 C6 C11 118.0(3) . .
C7 C6 P1 125.4(2) . .
C11 C6 P1 116.7(2) . .
C8 C7 C6 121.1(3) . .
C7 C8 C9 120.7(3) . .
C8 C9 C10 118.6(3) . .
C11 C10 C9 121.1(3) . .
C10 C11 C6 120.5(3) . .
C17 C12 C13 117.5(3) . .
C17 C12 P1 117.3(2) . .
C13 C12 P1 125.1(2) . .
C14 C13 C12 121.0(3) . .
C15 C14 C13 119.9(3) . .
C14 C15 C16 120.3(3) . .
C17 C16 C15 119.8(3) . .
C16 C17 C12 121.4(3) . .
O2 C18 O1 125.4(3) 2_776 .
O2 C18 C19 118.2(2) 2_776 .
O1 C18 C19 116.5(2) . .
C24 C19 C20 121.3(2) . .
C24 C19 C18 119.7(2) . .
C20 C19 C18 119.0(2) . .
C21 C20 C19 117.6(3) . .
C21 C20 C25 119.0(3) . .
C19 C20 C25 123.4(2) . .
C22 C21 C20 121.9(3) . .
C21 C22 C23 119.7(3) . .
C22 C23 C24 121.1(3) . .
C23 C24 C19 118.4(3) . .
C23 C24 C32 118.2(3) . .
C19 C24 C32 123.4(2) . .
C26 C25 C30 117.3(3) . .
C26 C25 C20 122.8(2) . .
C30 C25 C20 119.9(3) . .
C27 C26 C25 121.0(3) . .
C26 C27 C28 121.7(3) . .
C29 C28 C27 117.1(3) . .
C29 C28 C31 121.4(3) . .
C27 C28 C31 121.6(3) . .
C30 C29 C28 121.7(3) . .
C29 C30 C25 121.2(3) . .
C37 C32 C33 117.3(3) . .
C37 C32 C24 119.5(2) . .
C33 C32 C24 123.2(3) . .
C34 C33 C32 120.4(3) . .
C33 C34 C35 122.3(3) . .
C34 C35 C36 117.3(3) . .
C34 C35 C38 121.8(3) . .
C36 C35 C38 120.8(3) . .
C37 C36 C35 121.0(3) . .
C36 C37 C32 121.7(3) . .
O3 C39 O4 122.3(3) . .
O3 C39 C40 121.9(3) . .
O4 C39 C40 115.8(2) . .
C45 C40 C41 121.3(3) . .
C45 C40 C39 120.4(2) . .
C41 C40 C39 118.2(2) . .
C42 C41 C40 118.1(3) . .
C42 C41 C46 119.7(3) . .
C40 C41 C46 122.2(2) . .
C43 C42 C41 121.6(3) . .
C42 C43 C44 119.9(3) . .
C43 C44 C45 120.8(3) . .
C40 C45 C44 118.3(3) . .
C40 C45 C53 122.6(3) . .
C44 C45 C53 119.0(3) . .
C47 C46 C51 117.2(3) . .
C47 C46 C41 122.4(3) . .
C51 C46 C41 120.4(3) . .
C48 C47 C46 121.3(3) . .
C47 C48 C49 121.2(3) . .
C50 C49 C48 117.3(3) . .
C50 C49 C52 121.3(3) . .
C48 C49 C52 121.4(3) . .
C51 C50 C49 121.8(3) . .
C50 C51 C46 121.3(3) . .
C54 C53 C58 116.9(3) . .
C54 C53 C45 122.4(3) . .
C58 C53 C45 120.6(3) . .
C55 C54 C53 121.6(3) . .
C54 C55 C56 121.8(3) . .
C55 C56 C57 117.3(3) . .
C55 C56 C59 121.7(3) . .
C57 C56 C59 121.1(3) . .
C56 C57 C58 121.7(3) . .
C57 C58 C53 120.6(3) . .
O5 C61 C60 104.5(5) . .
O5 C62 C63 103.2(7) . .
C65 C64 C65 180.0(16) 2_655 .
C64 C65 O6 109.2(9) . .
O6 C66 C67 102.7(8) . .
C62 O5 C61 107.4(7) . .
C65 O6 C66 113.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9352(19) .
Fe1 O2 1.9977(18) .
Fe1 O4 2.0096(18) .
Fe1 N1 2.135(2) .
Fe1 Fe1 4.0348(8) 2_776
N1 C1 1.336(3) .
N1 C5 1.343(3) .
O1 C18 1.260(3) .
O2 C18 1.252(3) 2_776
O3 C39 1.230(3) .
O4 C39 1.272(3) .
P1 C12 1.826(3) .
P1 C6 1.828(3) .
P1 C2 1.839(3) .
C1 C2 1.385(4) .
C2 C3 1.385(4) .
C3 C4 1.375(4) .
C4 C5 1.365(4) .
C6 C7 1.387(4) .
C6 C11 1.394(4) .
C7 C8 1.380(4) .
C8 C9 1.380(5) .
C9 C10 1.381(5) .
C10 C11 1.380(5) .
C12 C17 1.390(4) .
C12 C13 1.393(4) .
C13 C14 1.389(4) .
C14 C15 1.364(5) .
C15 C16 1.378(5) .
C16 C17 1.376(5) .
C18 O2 1.252(3) 2_776
C18 C19 1.499(4) .
C19 C24 1.401(4) .
C19 C20 1.406(4) .
C20 C21 1.392(4) .
C20 C25 1.487(4) .
C21 C22 1.376(4) .
C22 C23 1.376(4) .
C23 C24 1.391(4) .
C24 C32 1.494(4) .
C25 C26 1.382(4) .
C25 C30 1.394(4) .
C26 C27 1.374(4) .
C27 C28 1.389(4) .
C28 C29 1.377(5) .
C28 C31 1.503(5) .
C29 C30 1.370(4) .
C32 C37 1.393(4) .
C32 C33 1.396(4) .
C33 C34 1.376(4) .
C34 C35 1.384(4) .
C35 C36 1.386(4) .
C35 C38 1.512(5) .
C36 C37 1.377(4) .
C39 C40 1.511(4) .
C40 C45 1.398(4) .
C40 C41 1.402(4) .
C41 C42 1.395(4) .
C41 C46 1.487(4) .
C42 C43 1.370(4) .
C43 C44 1.384(4) .
C44 C45 1.401(4) .
C45 C53 1.465(4) .
C46 C47 1.385(4) .
C46 C51 1.392(4) .
C47 C48 1.383(4) .
C48 C49 1.387(4) .
C49 C50 1.383(4) .
C49 C52 1.509(4) .
C50 C51 1.369(4) .
C53 C54 1.393(4) .
C53 C58 1.399(4) .
C54 C55 1.372(4) .
C55 C56 1.378(4) .
C56 C57 1.384(5) .
C56 C59 1.515(5) .
C57 C58 1.389(4) .
C60 C61 1.570(9) .
C61 O5 1.437(7) .
C62 O5 1.344(7) .
C62 C63 1.522(10) .
C64 C65 1.362(12) 2_655
C64 C65 1.362(12) .
C65 O6 1.393(13) .
C66 O6 1.475(10) .
C66 C67 1.524(14) .
