#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320130.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_4320130
loop_
_publ_author_name
'Catalina Achim'
'Emile L. Bominaar'
'Richard J. Staples'
'Eckard Münck'
'R. H. Holm'
_publ_contact_author
;
        R.H. Holm
        Department of Chemistry and Chemical Biology
        Harvard University
        Cambridge, MA 02138
        USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '+1 (617) 496-9289'
_publ_contact_author_phone       '+1 (617) 495-0853'
_publ_section_title
;
 Influence of Extrinsic Factors on Electron Transfer in a Mixed-Valence
 Fe2+/Fe3+ Complex: Experimental Results and Theoretical Considerations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4389
_journal_page_last               4403
_journal_paper_doi               10.1021/ic010498l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H64 Fe2 N7 O8'
_chemical_formula_weight         1074.84
_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                98.86(3)
_cell_angle_beta                 101.15(3)
_cell_angle_gamma                95.88(3)
_cell_formula_units_Z            2
_cell_length_a                   12.593(3)
_cell_length_b                   12.969(3)
_cell_length_c                   16.715(3)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.26
_cell_volume                     2621.6(11)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'ω, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16108
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.942204
_exptl_absorpt_correction_T_min  0.652528
_exptl_absorpt_correction_type   'Empirical sadabs'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.6032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                9855
_reflns_number_total             11648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010498l_1.cif
_cod_data_source_block           Fe2(salmp)2_DMF_173K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2621.7(9)
_cod_database_code               4320130
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 0.01905(4) 0.55813(4) 0.42802(3) 0.02762(12) Uani 1 1 d . . .
O5 O 0.0561(2) 0.7094(2) 0.41925(18) 0.0381(6) Uani 1 1 d . . .
O3 O 0.0186(2) 0.5151(2) 0.31019(16) 0.0387(6) Uani 1 1 d . . .
O1 O 0.0110(2) 0.40275(19) 0.45322(16) 0.0325(5) Uani 1 1 d . . .
N1 N -0.1570(2) 0.5140(2) 0.39559(18) 0.0275(6) Uani 1 1 d . . .
N3 N 0.1878(2) 0.5671(2) 0.49056(18) 0.0271(6) Uani 1 1 d . . .
C1 C 0.1490(3) 0.7653(3) 0.4241(2) 0.0331(8) Uani 1 1 d . . .
C2 C 0.2522(3) 0.7379(3) 0.4604(2) 0.0307(7) Uani 1 1 d . . .
C3 C 0.3492(3) 0.8063(3) 0.4654(3) 0.0386(9) Uani 1 1 d . . .
H3A H 0.4158 0.7878 0.4898 0.046 Uiso 1 1 calc R . .
C4 C 0.3481(4) 0.8988(3) 0.4355(3) 0.0470(10) Uani 1 1 d . . .
H4A H 0.4126 0.9430 0.4395 0.056 Uiso 1 1 calc R . .
C5 C 0.2479(4) 0.9251(3) 0.3988(3) 0.0513(11) Uani 1 1 d . . .
H5A H 0.2461 0.9872 0.3775 0.062 Uiso 1 1 calc R . .
C6 C 0.1520(4) 0.8619(3) 0.3933(3) 0.0467(10) Uani 1 1 d . . .
H6A H 0.0867 0.8825 0.3687 0.056 Uiso 1 1 calc R . .
C7 C 0.2638(3) 0.6439(3) 0.4949(2) 0.0304(7) Uani 1 1 d . . .
H7A H 0.3382 0.6378 0.5241 0.034(11) Uiso 1 1 d R . .
C8 C -0.0571(3) 0.4711(3) 0.2457(2) 0.0337(8) Uani 1 1 d . . .
C9 C -0.0309(4) 0.4512(3) 0.1669(2) 0.0409(9) Uani 1 1 d . . .
H9A H 0.0410 0.4678 0.1624 0.049 Uiso 1 1 calc R . .
C10 C -0.1084(4) 0.4082(4) 0.0969(3) 0.0498(11) Uani 1 1 d . . .
H10A H -0.0885 0.3983 0.0458 0.060 Uiso 1 1 calc R . .
C11 C -0.2174(4) 0.3789(3) 0.1011(3) 0.0483(11) Uani 1 1 d . . .
H11A H -0.2694 0.3485 0.0536 0.058 Uiso 1 1 calc R . .
C12 C -0.2452(3) 0.3958(3) 0.1758(3) 0.0407(9) Uani 1 1 d . . .
H12A H -0.3171 0.3760 0.1790 0.049 Uiso 1 1 calc R . .
C13 C -0.1683(3) 0.4428(3) 0.2495(2) 0.0317(8) Uani 1 1 d . . .
C14 C -0.2085(3) 0.4621(3) 0.3241(2) 0.0305(7) Uani 1 1 d . . .
H14A H -0.2813 0.4386 0.3176 0.036(11) Uiso 1 1 d R . .
C15 C 0.2206(3) 0.4834(3) 0.5384(2) 0.0281(7) Uani 1 1 d . . .
H15A H 0.2959 0.4978 0.5621 0.016(8) Uiso 1 1 d R . .
C16 C 0.1974(3) 0.3781(3) 0.4822(2) 0.0288(7) Uani 1 1 d . . .
C17 C 0.2799(3) 0.3174(3) 0.4701(2) 0.0334(8) Uani 1 1 d . . .
H17A H 0.3520 0.3422 0.4967 0.040 Uiso 1 1 calc R . .
C18 C 0.2543(3) 0.2197(3) 0.4183(3) 0.0407(9) Uani 1 1 d . . .
H18A H 0.3090 0.1789 0.4099 0.049 Uiso 1 1 calc R . .
C19 C 0.1467(4) 0.1834(3) 0.3794(3) 0.0433(10) Uani 1 1 d . . .
H19A H 0.1296 0.1175 0.3453 0.052 Uiso 1 1 calc R . .
C20 C 0.0640(3) 0.2433(3) 0.3902(3) 0.0394(9) Uani 1 1 d . . .
H20A H -0.0078 0.2180 0.3632 0.047 Uiso 1 1 calc R . .
C21 C 0.0886(3) 0.3420(3) 0.4419(2) 0.0308(7) Uani 1 1 d . . .
Fe2 Fe 0.48439(4) 0.89368(4) 0.02942(3) 0.02844(12) Uani 1 1 d . . .
O4 O 0.4418(2) 0.8477(2) 0.12915(17) 0.0392(6) Uani 1 1 d . . .
O2 O 0.50448(19) 1.0522(2) 0.08247(16) 0.0324(5) Uani 1 1 d . . .
N2 N 0.6620(2) 0.9234(2) 0.05044(17) 0.0269(6) Uani 1 1 d . . .
N4 N 0.3143(2) 0.9080(2) -0.01057(17) 0.0266(6) Uani 1 1 d . . .
O6 O 0.4963(2) 0.7480(2) -0.0170(2) 0.0455(7) Uani 1 1 d . . .
C71 C 0.2470(3) 0.8064(3) 0.0852(2) 0.0307(7) Uani 1 1 d . . .
C75 C 0.7226(3) 0.8536(3) 0.0305(2) 0.0296(7) Uani 1 1 d . . .
H75A H 0.7993 0.8777 0.0384 0.023(9) Uiso 1 1 d R . .
C80 C 0.7193(3) 1.0326(3) 0.0783(2) 0.0281(7) Uani 1 1 d . . .
H80A H 0.7976 1.0307 0.0890 0.024(9) Uiso 1 1 d R . .
C74 C 0.6888(3) 0.7433(3) -0.0024(2) 0.0333(8) Uani 1 1 d . . .
C66 C 0.3488(3) 0.8030(3) 0.1386(2) 0.0337(8) Uani 1 1 d . . .
C61 C 0.6892(3) 1.0838(3) 0.1560(2) 0.0271(7) Uani 1 1 d . . .
C60 C 0.5782(3) 1.0899(3) 0.1534(2) 0.0304(7) Uani 1 1 d . . .
C62 C 0.7670(3) 1.1258(3) 0.2281(2) 0.0324(8) Uani 1 1 d . . .
H62A H 0.8407 1.1231 0.2288 0.039 Uiso 1 1 calc R . .
C72 C 0.2362(3) 0.8639(3) 0.0174(2) 0.0308(7) Uani 1 1 d . . .
H72A H 0.1627 0.8695 -0.0113 0.032(10) Uiso 1 1 d R . .
C63 C 0.7356(3) 1.1717(3) 0.2989(2) 0.0381(8) Uani 1 1 d . . .
H63A H 0.7876 1.1998 0.3469 0.046 Uiso 1 1 calc R . .
C69 C 0.1493(4) 0.7046(3) 0.1654(3) 0.0474(11) Uani 1 1 d . . .
H69A H 0.0845 0.6703 0.1733 0.057 Uiso 1 1 calc R . .
C70 C 0.1495(3) 0.7564(3) 0.1003(3) 0.0408(9) Uani 1 1 d . . .
H70A H 0.0835 0.7588 0.0647 0.049 Uiso 1 1 calc R . .
C64 C 0.6257(3) 1.1750(3) 0.2969(3) 0.0426(9) Uani 1 1 d . . .
H64A H 0.6039 1.2045 0.3444 0.051 Uiso 1 1 calc R . .
C67 C 0.3445(4) 0.7515(4) 0.2066(3) 0.0464(10) Uani 1 1 d . . .
H67A H 0.4091 0.7497 0.2440 0.056 Uiso 1 1 calc R . .
C68 C 0.2482(4) 0.7040(4) 0.2198(3) 0.0513(11) Uani 1 1 d . . .
H68A H 0.2490 0.6711 0.2656 0.062 Uiso 1 1 calc R . .
C65 C 0.5475(3) 1.1350(3) 0.2251(2) 0.0390(9) Uani 1 1 d . . .
H65A H 0.4740 1.1383 0.2249 0.047 Uiso 1 1 calc R . .
C73 C 0.5771(3) 0.6961(3) -0.0250(2) 0.0371(8) Uani 1 1 d . . .
C76 C 0.7715(4) 0.6798(3) -0.0130(3) 0.0454(10) Uani 1 1 d . . .
H76A H 0.8441 0.7108 0.0013 0.054 Uiso 1 1 calc R . .
C79 C 0.5567(4) 0.5863(3) -0.0570(3) 0.0496(11) Uani 1 1 d . . .
H79A H 0.4849 0.5531 -0.0725 0.060 Uiso 1 1 calc R . .
C77 C 0.7480(5) 0.5736(4) -0.0437(3) 0.0576(13) Uani 1 1 d . . .
H77A H 0.8038 0.5331 -0.0497 0.069 Uiso 1 1 calc R . .
C78 C 0.6396(5) 0.5280(4) -0.0656(3) 0.0599(13) Uani 1 1 d . . .
H78A H 0.6230 0.4562 -0.0866 0.072 Uiso 1 1 calc R . .
N1A N 0.7424(3) 0.8062(2) 0.29722(19) 0.0315(6) Uani 1 1 d . . .
C3A C 0.8035(3) 0.8160(3) 0.2290(3) 0.0413(9) Uani 1 1 d . . .
H3AA H 0.8417 0.8871 0.2388 0.050 Uiso 1 1 calc R . .
H3AB H 0.7508 0.8061 0.1769 0.050 Uiso 1 1 calc R . .
C7A C 0.6577(3) 0.8812(3) 0.2892(3) 0.0410(9) Uani 1 1 d . . .
H7AA H 0.6057 0.8570 0.2370 0.049 Uiso 1 1 calc R . .
H7AB H 0.6939 0.9501 0.2871 0.049 Uiso 1 1 calc R . .
C1A C 0.6885(4) 0.6944(3) 0.2885(3) 0.0464(10) Uani 1 1 d . . .
H1AA H 0.6439 0.6922 0.3296 0.056 Uiso 1 1 calc R . .
H1AB H 0.7451 0.6502 0.3009 0.056 Uiso 1 1 calc R . .
C5A C 0.8195(4) 0.8331(4) 0.3813(3) 0.0488(11) Uani 1 1 d . . .
H5AA H 0.7792 0.8173 0.4229 0.059 Uiso 1 1 calc R . .
H5AB H 0.8763 0.7879 0.3819 0.059 Uiso 1 1 calc R . .
C2A C 0.6174(4) 0.6477(4) 0.2038(3) 0.0618(14) Uani 1 1 d . . .
H2AA H 0.5866 0.5769 0.2039 0.093 Uiso 1 1 calc R . .
H2AB H 0.6610 0.6473 0.1626 0.093 Uiso 1 1 calc R . .
H2AC H 0.5596 0.6894 0.1913 0.093 Uiso 1 1 calc R . .
C4A C 0.8855(4) 0.7394(4) 0.2202(3) 0.0571(12) Uani 1 1 d . . .
H4AA H 0.9201 0.7514 0.1754 0.086 Uiso 1 1 calc R . .
H4AB H 0.8486 0.6686 0.2089 0.086 Uiso 1 1 calc R . .
H4AC H 0.9398 0.7499 0.2708 0.086 Uiso 1 1 calc R . .
C8A C 0.5953(4) 0.8927(5) 0.3586(3) 0.0651(14) Uani 1 1 d . . .
H8AA H 0.5438 0.9414 0.3489 0.098 Uiso 1 1 calc R . .
H8AB H 0.6457 0.9185 0.4106 0.098 Uiso 1 1 calc R . .
H8AC H 0.5571 0.8254 0.3604 0.098 Uiso 1 1 calc R . .
C6A C 0.8729(4) 0.9464(5) 0.4055(4) 0.0712(16) Uani 1 1 d . . .
H6AA H 0.9201 0.9566 0.4593 0.107 Uiso 1 1 calc R . .
H6AB H 0.8176 0.9920 0.4067 0.107 Uiso 1 1 calc R . .
H6AC H 0.9150 0.9625 0.3657 0.107 Uiso 1 1 calc R . .
N2S N 0.3688(3) 0.4483(3) 0.3032(2) 0.0410(8) Uani 1 1 d . . .
C4S C 0.4191(4) 0.5387(4) 0.3497(3) 0.0490(11) Uani 1 1 d . . .
H4SA H 0.3753 0.5885 0.3653 0.059 Uiso 1 1 calc R . .
O2S O 0.5177(3) 0.5624(3) 0.3737(3) 0.0786(12) Uani 1 1 d . . .
C6S C 0.2511(4) 0.4264(4) 0.2778(3) 0.0540(12) Uani 1 1 d . . .
H6SA H 0.2194 0.4864 0.2989 0.081 Uiso 1 1 calc R . .
H6SB H 0.2253 0.3663 0.2993 0.081 Uiso 1 1 calc R . .
H6SC H 0.2305 0.4121 0.2184 0.081 Uiso 1 1 calc R . .
C5S C 0.4311(5) 0.3664(4) 0.2769(4) 0.0734(17) Uani 1 1 d . . .
H5SA H 0.5077 0.3904 0.2974 0.110 Uiso 1 1 calc R . .
H5SB H 0.4160 0.3503 0.2174 0.110 Uiso 1 1 calc R . .
H5SC H 0.4111 0.3044 0.2983 0.110 Uiso 1 1 calc R . .
O1S O -0.0306(3) -0.0269(3) 0.1612(3) 0.0759(12) Uani 1 1 d . . .
N1S N 0.1316(3) 0.0674(4) 0.1666(3) 0.0594(11) Uani 1 1 d . . .
C3S C 0.0687(4) -0.0153(4) 0.1775(3) 0.0554(12) Uani 1 1 d . . .
H3SA H 0.1029 -0.0683 0.1992 0.067 Uiso 1 1 calc R . .
C1S C 0.2499(4) 0.0769(6) 0.1878(4) 0.082(2) Uani 1 1 d . . .
H1SA H 0.2713 0.0134 0.2049 0.123 Uiso 1 1 calc R . .
H1SB H 0.2777 0.1354 0.2322 0.123 Uiso 1 1 calc R . .
H1SC H 0.2789 0.0881 0.1403 0.123 Uiso 1 1 calc R . .
C2S C 0.0821(6) 0.1542(6) 0.1386(5) 0.108(3) Uani 1 1 d . . .
H2SA H 0.0040 0.1372 0.1270 0.161 Uiso 1 1 calc R . .
H2SB H 0.1050 0.1675 0.0892 0.161 Uiso 1 1 calc R . .
H2SC H 0.1041 0.2158 0.1810 0.161 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 O5 90.29(12) . . ?
O3 Fe1 O1 169.64(11) . 2_566 ?
O5 Fe1 O1 92.73(11) . 2_566 ?
O3 Fe1 O1 94.49(12) . . ?
O5 Fe1 O1 168.54(10) . . ?
O1 Fe1 O1 84.40(10) 2_566 . ?
O3 Fe1 N3 104.75(12) . . ?
O5 Fe1 N3 86.19(11) . . ?
O1 Fe1 N3 85.34(11) 2_566 . ?
O1 Fe1 N3 82.52(11) . . ?
O3 Fe1 N1 87.20(12) . . ?
O5 Fe1 N1 109.74(11) . . ?
O1 Fe1 N1 82.46(11) 2_566 . ?
O1 Fe1 N1 80.94(10) . . ?
N3 Fe1 N1 160.29(11) . . ?
C1 O5 Fe1 131.2(2) . . ?
C8 O3 Fe1 133.6(3) . . ?
C21 O1 Fe1 119.1(2) . 2_566 ?
C21 O1 Fe1 122.2(2) . . ?
Fe1 O1 Fe1 95.60(10) 2_566 . ?
C14 N1 C15 114.7(3) . 2_566 ?
C14 N1 Fe1 123.3(3) . . ?
C15 N1 Fe1 120.0(2) 2_566 . ?
C7 N3 C15 115.5(3) . . ?
C7 N3 Fe1 125.3(2) . . ?
C15 N3 Fe1 119.1(2) . . ?
O5 C1 C6 119.8(4) . . ?
O5 C1 C2 124.1(3) . . ?
C6 C1 C2 116.0(4) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 116.8(3) . . ?
C1 C2 C7 123.2(3) . . ?
C4 C3 C2 122.0(4) . . ?
C3 C4 C5 118.3(4) . . ?
C6 C5 C4 121.7(4) . . ?
C5 C6 C1 122.0(4) . . ?
N3 C7 C2 126.8(3) . . ?
O3 C8 C9 119.8(4) . . ?
O3 C8 C13 123.4(3) . . ?
C9 C8 C13 116.8(3) . . ?
C10 C9 C8 122.0(4) . . ?
C9 C10 C11 121.0(4) . . ?
C12 C11 C10 118.6(4) . . ?
C11 C12 C13 122.3(4) . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C14 117.2(4) . . ?
C8 C13 C14 123.4(3) . . ?
N1 C14 C13 127.9(3) . . ?
N1 C15 N3 106.9(3) 2_566 . ?
N1 C15 C16 111.2(3) 2_566 . ?
N3 C15 C16 110.1(3) . . ?
C17 C16 C21 120.6(3) . . ?
C17 C16 C15 121.9(3) . . ?
C21 C16 C15 117.5(3) . . ?
C18 C17 C16 119.9(4) . . ?
C19 C18 C17 119.6(4) . . ?
C18 C19 C20 121.2(4) . . ?
C19 C20 C21 119.9(4) . . ?
O1 C21 C20 121.6(3) . . ?
O1 C21 C16 119.5(3) . . ?
C20 C21 C16 118.9(3) . . ?
O6 Fe2 O4 90.84(13) . . ?
O6 Fe2 O2 168.94(11) . . ?
O4 Fe2 O2 92.63(12) . . ?
O6 Fe2 O2 93.06(12) . 2_675 ?
O4 Fe2 O2 168.20(10) . 2_675 ?
O2 Fe2 O2 85.63(10) . 2_675 ?
O6 Fe2 N4 104.31(12) . . ?
O4 Fe2 N4 85.80(11) . . ?
O2 Fe2 N4 86.42(11) . . ?
O2 Fe2 N4 82.44(10) 2_675 . ?
O6 Fe2 N2 86.85(12) . . ?
O4 Fe2 N2 109.22(11) . . ?
O2 Fe2 N2 82.09(11) . . ?
O2 Fe2 N2 82.13(10) 2_675 . ?
N4 Fe2 N2 161.39(11) . . ?
C66 O4 Fe2 130.4(2) . . ?
C60 O2 Fe2 120.6(2) . . ?
C60 O2 Fe2 121.8(2) . 2_675 ?
Fe2 O2 Fe2 94.37(10) . 2_675 ?
C75 N2 C80 115.2(3) . . ?
C75 N2 Fe2 124.2(2) . . ?
C80 N2 Fe2 119.9(2) . . ?
C72 N4 C80 115.8(3) . 2_675 ?
C72 N4 Fe2 124.6(2) . . ?
C80 N4 Fe2 119.4(2) 2_675 . ?
C73 O6 Fe2 134.3(3) . . ?
C70 C71 C66 119.9(4) . . ?
C70 C71 C72 116.9(3) . . ?
C66 C71 C72 123.2(3) . . ?
N2 C75 C74 127.5(3) . . ?
N2 C80 N4 107.2(3) . 2_675 ?
N2 C80 C61 111.1(3) . . ?
N4 C80 C61 109.8(3) 2_675 . ?
C76 C74 C73 119.2(4) . . ?
C76 C74 C75 117.4(4) . . ?
C73 C74 C75 123.4(3) . . ?
O4 C66 C67 120.2(4) . . ?
O4 C66 C71 123.5(3) . . ?
C67 C66 C71 116.3(4) . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 C80 122.4(3) . . ?
C60 C61 C80 117.2(3) . . ?
O2 C60 C65 121.9(3) . . ?
O2 C60 C61 119.6(3) . . ?
C65 C60 C61 118.5(3) . . ?
C63 C62 C61 120.6(3) . . ?
N4 C72 C71 126.8(3) . . ?
C64 C63 C62 119.0(4) . . ?
C70 C69 C68 118.6(4) . . ?
C69 C70 C71 122.0(4) . . ?
C63 C64 C65 121.0(4) . . ?
C68 C67 C66 122.4(4) . . ?
C67 C68 C69 120.8(4) . . ?
C64 C65 C60 120.5(4) . . ?
O6 C73 C79 119.8(4) . . ?
O6 C73 C74 123.4(3) . . ?
C79 C73 C74 116.8(4) . . ?
C77 C76 C74 122.0(5) . . ?
C78 C79 C73 121.9(4) . . ?
C76 C77 C78 118.7(5) . . ?
C79 C78 C77 121.4(4) . . ?
C3A N1A C1A 110.5(3) . . ?
C3A N1A C5A 110.8(3) . . ?
C1A N1A C5A 107.0(3) . . ?
C3A N1A C7A 106.5(3) . . ?
C1A N1A C7A 110.9(3) . . ?
C5A N1A C7A 111.2(3) . . ?
N1A C3A C4A 115.3(3) . . ?
N1A C7A C8A 114.9(4) . . ?
N1A C1A C2A 115.2(4) . . ?
C6A C5A N1A 114.9(4) . . ?
C4S N2S C6S 122.2(4) . . ?
C4S N2S C5S 120.4(4) . . ?
C6S N2S C5S 117.4(4) . . ?
O2S C4S N2S 125.8(5) . . ?
C3S N1S C2S 119.4(5) . . ?
C3S N1S C1S 121.9(5) . . ?
C2S N1S C1S 118.5(5) . . ?
O1S C3S N1S 124.5(5) . . ?
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 1.961(3) . ?
Fe1 O5 2.004(3) . ?
Fe1 O1 2.089(3) 2_566 ?
Fe1 O1 2.118(3) . ?
Fe1 N3 2.162(3) . ?
Fe1 N1 2.171(3) . ?
O5 C1 1.292(4) . ?
O3 C8 1.302(4) . ?
O1 C21 1.339(4) . ?
O1 Fe1 2.089(3) 2_566 ?
N1 C14 1.290(4) . ?
N1 C15 1.482(5) 2_566 ?
N3 C7 1.291(4) . ?
N3 C15 1.489(4) . ?
C1 C6 1.425(5) . ?
C1 C2 1.429(5) . ?
C2 C3 1.415(5) . ?
C2 C7 1.436(5) . ?
C3 C4 1.371(6) . ?
C4 C5 1.392(7) . ?
C5 C6 1.368(6) . ?
C8 C9 1.411(5) . ?
C8 C13 1.427(5) . ?
C9 C10 1.371(6) . ?
C10 C11 1.405(7) . ?
C11 C12 1.353(6) . ?
C12 C13 1.419(5) . ?
C13 C14 1.431(5) . ?
C15 N1 1.482(5) 2_566 ?
C15 C16 1.499(5) . ?
C16 C17 1.393(5) . ?
C16 C21 1.401(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.384(6) . ?
C19 C20 1.384(6) . ?
C20 C21 1.399(5) . ?
Fe2 O6 1.961(3) . ?
Fe2 O4 2.002(3) . ?
Fe2 O2 2.079(3) . ?
Fe2 O2 2.120(3) 2_675 ?
Fe2 N4 2.153(3) . ?
Fe2 N2 2.180(3) . ?
O4 C66 1.301(4) . ?
O2 C60 1.345(4) . ?
O2 Fe2 2.120(3) 2_675 ?
N2 C75 1.288(5) . ?
N2 C80 1.484(4) . ?
N4 C72 1.288(4) . ?
N4 C80 1.484(4) 2_675 ?
O6 C73 1.293(5) . ?
C71 C70 1.414(5) . ?
C71 C66 1.422(5) . ?
C71 C72 1.442(5) . ?
C75 C74 1.440(5) . ?
C80 N4 1.484(4) 2_675 ?
C80 C61 1.500(5) . ?
C74 C76 1.414(6) . ?
C74 C73 1.429(6) . ?
C66 C67 1.412(6) . ?
C61 C62 1.393(5) . ?
C61 C60 1.402(5) . ?
C60 C65 1.391(5) . ?
C62 C63 1.386(5) . ?
C63 C64 1.383(6) . ?
C69 C70 1.364(6) . ?
C69 C68 1.394(7) . ?
C64 C65 1.388(5) . ?
C67 C68 1.375(6) . ?
C73 C79 1.421(5) . ?
C76 C77 1.373(6) . ?
C79 C78 1.367(7) . ?
C77 C78 1.387(7) . ?
N1A C3A 1.508(5) . ?
N1A C1A 1.510(5) . ?
N1A C5A 1.514(5) . ?
N1A C7A 1.516(5) . ?
C3A C4A 1.516(6) . ?
C7A C8A 1.520(6) . ?
C1A C2A 1.520(7) . ?
C5A C6A 1.512(7) . ?
N2S C4S 1.325(6) . ?
N2S C6S 1.445(5) . ?
N2S C5S 1.449(6) . ?
C4S O2S 1.221(6) . ?
O1S C3S 1.216(6) . ?
N1S C3S 1.324(6) . ?
N1S C2S 1.438(8) . ?
N1S C1S 1.451(6) . ?
