#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:05:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024612.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_7024612
loop_
_publ_author_name
'Boca, Roman'
'Salitros, Ivan'
'Kozísek, Jozef'
'Linares, Jorge'
'Moncol, Ján'
'Renz, Franz'
_publ_section_title
;
 Spin crossover in a heptanuclear mixed-valence iron complex.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2198
_journal_page_last               2200
_journal_paper_doi               10.1039/b919120h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '(C120 H126 Fe7 N24 O12), Cl2'
_chemical_formula_sum            'C120 H126 Cl2 Fe7 N24 O12'
_chemical_formula_weight         2558.3
_chemical_name_common            (Fe$II!(CN)!6$(Fe$III!(salpet))!6$)Cl!2$
_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                105.15(3)
_cell_angle_beta                 105.21(3)
_cell_angle_gamma                92.04(3)
_cell_formula_units_Z            1
_cell_length_a                   14.443(3)
_cell_length_b                   14.480(3)
_cell_length_c                   14.842(3)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      1.46
_cell_volume                     2873.0(12)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD '
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ 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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1546
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42054
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.1153
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3098
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                4122
_reflns_number_total             11646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919120h.txt
_cod_data_source_block           e128
_cod_original_cell_volume        2873.0(10)
_cod_database_code               7024612
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 0.0000 0.0000 0.0000 0.0641(5) Uani 1 2 d S . .
Fe2 Fe 0.16091(9) 0.27766(10) 0.29415(10) 0.0988(6) Uani 1 1 d . . .
Fe3 Fe -0.32854(7) 0.10643(8) 0.00519(10) 0.0848(5) Uani 1 1 d . . .
Fe4 Fe -0.00777(17) -0.21181(17) 0.21815(19) 0.1642(9) Uani 1 1 d . . .
Cl1 Cl 0.0000 -0.5000 0.0000 0.36(2) Uani 0.442(19) 2 d SP A 1
Cl2 Cl -0.4425(17) 0.0426(14) -0.4600(15) 0.314(13) Uani 0.437(16) 1 d P . 2
Cl3 Cl 0.421(3) -0.181(6) 0.605(3) 0.30(5) Uani 0.122(15) 1 d P B 3
N1 N 0.1071(5) 0.1719(6) 0.1647(6) 0.093(2) Uani 1 1 d . . .
N2 N -0.1923(5) 0.0742(5) 0.0070(6) 0.088(2) Uani 1 1 d . . .
N3 N -0.0109(6) -0.1101(6) 0.1476(6) 0.102(2) Uani 1 1 d D . .
N4 N 0.0921(7) 0.3830(8) 0.2466(9) 0.140(4) Uani 1 1 d D . .
N5 N 0.0218(7) 0.2517(8) 0.3173(7) 0.131(3) Uani 1 1 d D . .
H5N H 0.0280 0.2869 0.3795 0.158 Uiso 1 1 calc R . .
N6 N 0.2088(7) 0.1763(6) 0.3623(6) 0.110(3) Uani 1 1 d D . .
N7 N -0.3207(5) 0.1255(6) 0.1513(6) 0.094(2) Uani 1 1 d D . .
N8 N -0.3574(4) -0.0409(5) 0.0047(6) 0.089(2) Uani 1 1 d D . .
H8N H -0.4219 -0.0523 -0.0038 0.107 Uiso 1 1 calc R . .
N9 N -0.3712(5) 0.0550(5) -0.1480(6) 0.089(2) Uani 1 1 d D . .
N10 N -0.1427(10) -0.2516(10) 0.1535(14) 0.186(5) Uani 1 1 d DU . .
N11 N 0.0103(11) -0.2959(9) 0.0933(10) 0.167(4) Uani 1 1 d D . .
H11N H 0.0161 -0.3544 0.1049 0.201 Uiso 1 1 calc R . .
N12 N 0.1242(11) -0.1989(10) 0.2635(12) 0.181(5) Uani 1 1 d DU . .
O1 O 0.2689(5) 0.3107(5) 0.2541(5) 0.109(2) Uani 1 1 d D . .
O2 O 0.2137(5) 0.3720(5) 0.4202(5) 0.128(3) Uani 1 1 d D . .
O3 O -0.2756(4) 0.2418(4) 0.0422(5) 0.0947(18) Uani 1 1 d D . .
O4 O -0.4600(3) 0.1434(4) -0.0139(5) 0.0923(18) Uani 1 1 d D . .
O5 O -0.0340(8) -0.1278(6) 0.3249(7) 0.175(4) Uani 1 1 d D . .
O6 O -0.0175(8) -0.3140(8) 0.2666(8) 0.187(4) Uani 1 1 d D . .
C1 C 0.0670(6) 0.1071(6) 0.1021(7) 0.078(2) Uani 1 1 d . . .
C2 C -0.1190(6) 0.0473(5) 0.0060(6) 0.074(2) Uani 1 1 d . . .
C3 C -0.0090(5) -0.0688(6) 0.0933(7) 0.073(2) Uani 1 1 d D . .
C4 C 0.2880(7) 0.3824(6) 0.2220(6) 0.113(3) Uani 1 1 d GDU . .
C5 C 0.3759(6) 0.3928(7) 0.2019(6) 0.129(4) Uani 1 1 d GU . .
H5 H 0.4197 0.3482 0.2105 0.154 Uiso 1 1 calc R . .
C6 C 0.3982(8) 0.4699(10) 0.1689(7) 0.174(6) Uani 1 1 d GU . .
H6 H 0.4570 0.4768 0.1555 0.209 Uiso 1 1 calc R . .
C7 C 0.3327(12) 0.5366(8) 0.1561(8) 0.218(8) Uani 1 1 d GU . .
H7 H 0.3476 0.5882 0.1340 0.261 Uiso 1 1 calc R . .
C8 C 0.2448(10) 0.5262(8) 0.1762(9) 0.214(8) Uani 1 1 d GU . .
H8 H 0.2009 0.5708 0.1676 0.257 Uiso 1 1 calc R . .
C9 C 0.2224(6) 0.4491(9) 0.2092(8) 0.170(6) Uani 1 1 d GDU . .
C10 C 0.1274(10) 0.4481(13) 0.2224(12) 0.166(6) Uani 1 1 d D . .
H10 H 0.0913 0.4983 0.2123 0.199 Uiso 1 1 calc R . .
C11 C -0.0048(9) 0.3921(12) 0.2583(12) 0.167(6) Uani 1 1 d D . .
H11A H -0.0013 0.4385 0.3198 0.200 Uiso 1 1 calc R . .
H11B H -0.0442 0.4148 0.2064 0.200 Uiso 1 1 calc R . .
C12 C -0.0480(10) 0.2985(12) 0.2556(10) 0.176(7) Uani 1 1 d D . .
H12A H -0.0678 0.2576 0.1891 0.211 Uiso 1 1 calc R . .
H12B H -0.1049 0.3066 0.2787 0.211 Uiso 1 1 calc R . .
C13 C -0.0101(12) 0.1506(11) 0.3134(13) 0.195(10) Uani 1 1 d D . .
H13A H -0.0663 0.1525 0.3377 0.235 Uiso 1 1 calc R . .
H13B H -0.0310 0.1134 0.2455 0.235 Uiso 1 1 calc R . .
C14 C 0.0591(13) 0.0973(13) 0.3663(12) 0.189(9) Uani 1 1 d D . .
H14A H 0.0272 0.0335 0.3548 0.227 Uiso 1 1 calc R . .
H14B H 0.0726 0.1292 0.4352 0.227 Uiso 1 1 calc R . .
C15 C 0.1530(10) 0.0854(9) 0.3440(9) 0.138(4) Uani 1 1 d D . .
H15A H 0.1900 0.0480 0.3833 0.166 Uiso 1 1 calc R . .
H15B H 0.1414 0.0498 0.2762 0.166 Uiso 1 1 calc R . .
C16 C 0.2854(9) 0.1941(8) 0.4309(8) 0.122(4) Uani 1 1 d D . .
H16 H 0.3079 0.1423 0.4531 0.146 Uiso 1 1 calc R . .
C17 C 0.3409(7) 0.2844(6) 0.4778(6) 0.119(4) Uani 1 1 d GDU . .
C18 C 0.4356(8) 0.2871(9) 0.5330(7) 0.196(7) Uani 1 1 d GU . .
H18 H 0.4613 0.2301 0.5380 0.236 Uiso 1 1 calc R . .
C19 C 0.4917(5) 0.3750(11) 0.5807(6) 0.197(8) Uani 1 1 d GU . .
H19 H 0.5550 0.3768 0.6176 0.236 Uiso 1 1 calc R . .
C20 C 0.4531(7) 0.4602(8) 0.5733(6) 0.177(7) Uani 1 1 d GU . .
H20 H 0.4907 0.5190 0.6052 0.213 Uiso 1 1 calc R . .
C21 C 0.3585(8) 0.4575(6) 0.5181(6) 0.157(5) Uani 1 1 d GU . .
H21 H 0.3327 0.5146 0.5132 0.189 Uiso 1 1 calc R . .
C22 C 0.3024(5) 0.3697(7) 0.4704(5) 0.129(4) Uani 1 1 d GDU . .
C23 C -0.2858(4) 0.3120(4) 0.1129(5) 0.089(3) Uani 1 1 d GD . .
C24 C -0.2680(5) 0.4049(5) 0.1069(5) 0.103(3) Uani 1 1 d G . .
H24 H -0.2503 0.4144 0.0538 0.124 Uiso 1 1 calc R . .
C25 C -0.2766(5) 0.4836(4) 0.1803(7) 0.123(4) Uani 1 1 d G . .
H25 H -0.2646 0.5457 0.1763 0.148 Uiso 1 1 calc R . .
C26 C -0.3030(6) 0.4694(5) 0.2596(6) 0.138(4) Uani 1 1 d G . .
H26 H -0.3087 0.5221 0.3087 0.165 Uiso 1 1 calc R . .
C27 C -0.3208(6) 0.3766(7) 0.2657(5) 0.141(5) Uani 1 1 d G . .
H27 H -0.3385 0.3671 0.3188 0.169 Uiso 1 1 calc R . .
C28 C -0.3122(5) 0.2979(4) 0.1923(6) 0.096(3) Uani 1 1 d GD . .
C29 C -0.3231(7) 0.2073(8) 0.2101(8) 0.110(3) Uani 1 1 d D . .
H29 H -0.3328 0.2071 0.2695 0.132 Uiso 1 1 calc R . .
C30 C -0.3343(8) 0.0353(8) 0.1732(9) 0.121(4) Uani 1 1 d D . .
H30A H -0.2953 0.0401 0.2386 0.145 Uiso 1 1 calc R . .
H30B H -0.4015 0.0219 0.1704 0.145 Uiso 1 1 calc R . .
C31 C -0.3076(7) -0.0425(7) 0.1051(9) 0.112(4) Uani 1 1 d D . .
H31A H -0.3259 -0.1036 0.1147 0.135 Uiso 1 1 calc R . .
H31B H -0.2382 -0.0355 0.1155 0.135 Uiso 1 1 calc R . .
C32 C -0.3316(7) -0.1186(7) -0.0711(9) 0.107(3) Uani 1 1 d D . .
H32A H -0.2619 -0.1125 -0.0582 0.129 Uiso 1 1 calc R . .
H32B H -0.3512 -0.1805 -0.0641 0.129 Uiso 1 1 calc R . .
C33 C -0.3746(8) -0.1184(7) -0.1721(10) 0.114(4) Uani 1 1 d D . .
H33A H -0.4441 -0.1211 -0.1846 0.136 Uiso 1 1 calc R . .
H33B H -0.3607 -0.1758 -0.2151 0.136 Uiso 1 1 calc R . .
C34 C -0.3392(7) -0.0331(8) -0.1955(10) 0.130(4) Uani 1 1 d D . .
H34A H -0.2692 -0.0264 -0.1764 0.156 Uiso 1 1 calc R . .
H34B H -0.3612 -0.0432 -0.2653 0.156 Uiso 1 1 calc R . .
C35 C -0.4273(7) 0.1008(7) -0.1990(8) 0.099(3) Uani 1 1 d D . .
H35 H -0.4402 0.0785 -0.2662 0.119 Uiso 1 1 calc R . .
C36 C -0.4706(5) 0.1818(5) -0.1618(6) 0.111(4) Uani 1 1 d GD . .
C37 C -0.5010(7) 0.2431(7) -0.2191(6) 0.193(8) Uani 1 1 d G . .
H37 H -0.4917 0.2305 -0.2807 0.232 Uiso 1 1 calc R . .
C38 C -0.5452(7) 0.3232(7) -0.1844(9) 0.202(9) Uani 1 1 d G . .
H38 H -0.5655 0.3642 -0.2228 0.242 Uiso 1 1 calc R . .
C39 C -0.5590(7) 0.3420(5) -0.0924(9) 0.175(7) Uani 1 1 d G . .
H39 H -0.5885 0.3957 -0.0692 0.210 Uiso 1 1 calc R . .
C40 C -0.5286(5) 0.2807(6) -0.0350(6) 0.129(4) Uani 1 1 d G . .
H40 H -0.5378 0.2933 0.0265 0.154 Uiso 1 1 calc R . .
C41 C -0.4844(5) 0.2006(5) -0.0697(6) 0.097(3) Uani 1 1 d GD . .
C42 C -0.1184(8) -0.1050(11) 0.3428(11) 0.193(7) Uani 1 1 d GDU . .
C43 C -0.1170(10) -0.0282(10) 0.4224(10) 0.228(7) Uani 1 1 d GU . .
H43 H -0.0589 0.0081 0.4606 0.274 Uiso 1 1 calc R . .
C44 C -0.2026(13) -0.0054(10) 0.4448(9) 0.218(7) Uani 1 1 d GU . .
H44 H -0.2017 0.0460 0.4980 0.261 Uiso 1 1 calc R . .
C45 C -0.2894(10) -0.0596(13) 0.3876(12) 0.256(9) Uani 1 1 d GU . .
H45 H -0.3467 -0.0444 0.4026 0.307 Uiso 1 1 calc R . .
C46 C -0.2908(8) -0.1364(11) 0.3081(11) 0.220(7) Uani 1 1 d GU . .
H46 H -0.3489 -0.1726 0.2699 0.264 Uiso 1 1 calc R . .
C47 C -0.2052(11) -0.1591(9) 0.2857(10) 0.207(6) Uani 1 1 d GDU . .
C48 C -0.2065(16) -0.2228(14) 0.1944(13) 0.211(7) Uani 1 1 d DU . .
H48 H -0.2686 -0.2490 0.1562 0.253 Uiso 1 1 calc R . .
C49 C -0.1656(12) -0.3313(15) 0.0646(11) 0.191(8) Uani 1 1 d D . .
H49A H -0.1619 -0.3932 0.0783 0.229 Uiso 1 1 calc R . .
H49B H -0.2288 -0.3301 0.0217 0.229 Uiso 1 1 calc R . .
C50 C -0.0889(15) -0.3084(13) 0.0257(15) 0.216(8) Uani 1 1 d D . .
H50A H -0.0999 -0.2495 0.0070 0.259 Uiso 1 1 calc R . .
H50B H -0.0921 -0.3593 -0.0327 0.259 Uiso 1 1 calc R . .
C51 C 0.0912(12) -0.2852(11) 0.0460(13) 0.164(6) Uani 1 1 d D . .
H51A H 0.0935 -0.3451 -0.0012 0.197 Uiso 1 1 calc R . .
H51B H 0.0807 -0.2350 0.0133 0.197 Uiso 1 1 calc R . .
C52 C 0.1805(14) -0.2600(11) 0.1245(14) 0.226(12) Uani 1 1 d D . .
H52A H 0.2310 -0.2458 0.0964 0.271 Uiso 1 1 calc R . .
H52B H 0.1947 -0.3178 0.1446 0.271 Uiso 1 1 calc R . .
C53 C 0.1920(11) -0.1808(13) 0.2144(14) 0.180(7) Uani 1 1 d D . .
H53A H 0.2570 -0.1750 0.2568 0.217 Uiso 1 1 calc R . .
H53B H 0.1826 -0.1206 0.1980 0.217 Uiso 1 1 calc R . .
C54 C 0.1590(19) -0.2137(17) 0.3457(15) 0.261(11) Uani 1 1 d DU . .
H54 H 0.2213 -0.1833 0.3772 0.314 Uiso 1 1 calc R . .
C55 C 0.1231(11) -0.2669(9) 0.3999(11) 0.184(6) Uani 1 1 d GDU . .
C56 C 0.1761(9) -0.2783(10) 0.4883(11) 0.226(7) Uani 1 1 d GU . .
H56 H 0.2384 -0.2472 0.5177 0.271 Uiso 1 1 calc R . .
C57 C 0.1360(12) -0.3362(11) 0.5329(8) 0.241(8) Uani 1 1 d GU . .
H57 H 0.1715 -0.3439 0.5921 0.289 Uiso 1 1 calc R . .
C58 C 0.0429(13) -0.3827(10) 0.4890(11) 0.248(9) Uani 1 1 d GU . .
H58 H 0.0161 -0.4214 0.5189 0.298 Uiso 1 1 calc R . .
C59 C -0.0101(9) -0.3713(9) 0.4006(11) 0.200(6) Uani 1 1 d GU . .
H59 H -0.0724 -0.4023 0.3712 0.240 Uiso 1 1 calc R . .
C60 C 0.0300(10) -0.3133(10) 0.3560(8) 0.186(6) Uani 1 1 d GDU . .
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'
Cl Cl 0.1484 0.1585 '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
C1 Fe1 C1 180.0(11) 2 .
C1 Fe1 C2 90.7(3) 2 2
C1 Fe1 C2 89.3(3) . 2
C1 Fe1 C2 89.3(3) 2 .
C1 Fe1 C2 90.7(3) . .
C2 Fe1 C2 180.0(5) 2 .
C1 Fe1 C3 90.0(4) 2 2
C1 Fe1 C3 90.0(4) . 2
C2 Fe1 C3 89.8(3) 2 2
C2 Fe1 C3 90.2(3) . 2
C1 Fe1 C3 90.0(4) 2 .
C1 Fe1 C3 90.0(4) . .
C2 Fe1 C3 90.2(3) 2 .
C2 Fe1 C3 89.8(3) . .
C3 Fe1 C3 180.0(6) 2 .
O1 Fe2 O2 90.4(3) . .
O1 Fe2 N4 90.1(5) . .
O2 Fe2 N4 87.9(4) . .
O1 Fe2 N6 102.2(3) . .
O2 Fe2 N6 86.6(3) . .
N4 Fe2 N6 166.5(5) . .
O1 Fe2 N1 90.5(3) . .
O2 Fe2 N1 176.8(3) . .
N4 Fe2 N1 95.2(4) . .
N6 Fe2 N1 90.2(3) . .
O1 Fe2 N5 168.5(4) . .
O2 Fe2 N5 94.3(3) . .
N4 Fe2 N5 79.6(5) . .
N6 Fe2 N5 88.5(4) . .
N1 Fe2 N5 85.3(3) . .
O3 Fe3 O4 90.6(2) . .
O3 Fe3 N2 86.5(3) . .
O4 Fe3 N2 171.5(3) . .
O3 Fe3 N7 87.2(3) . .
O4 Fe3 N7 88.0(3) . .
N2 Fe3 N7 99.8(3) . .
O3 Fe3 N9 108.3(3) . .
O4 Fe3 N9 83.6(3) . .
N2 Fe3 N9 89.7(3) . .
N7 Fe3 N9 162.4(3) . .
O3 Fe3 N8 163.2(3) . .
O4 Fe3 N8 99.2(2) . .
N2 Fe3 N8 85.5(2) . .
N7 Fe3 N8 79.7(3) . .
N9 Fe3 N8 86.4(3) . .
O6 Fe4 N12 91.2(6) . .
O6 Fe4 O5 91.8(5) . .
N12 Fe4 O5 98.8(6) . .
O6 Fe4 N10 83.4(5) . .
N12 Fe4 N10 167.8(7) . .
O5 Fe4 N10 92.4(6) . .
O6 Fe4 N3 171.9(4) . .
N12 Fe4 N3 94.5(5) . .
O5 Fe4 N3 92.9(4) . .
N10 Fe4 N3 89.8(5) . .
O6 Fe4 N11 92.6(6) . .
N12 Fe4 N11 85.6(7) . .
O5 Fe4 N11 173.8(6) . .
N10 Fe4 N11 83.7(7) . .
N3 Fe4 N11 82.2(5) . .
C1 N1 Fe2 167.2(8) . .
C2 N2 Fe3 173.6(6) . .
C3 N3 Fe4 165.3(8) . .
C10 N4 C11 116.1(13) . .
C10 N4 Fe2 127.1(10) . .
C11 N4 Fe2 115.9(11) . .
C12 N5 C13 116.2(13) . .
C12 N5 Fe2 107.2(8) . .
C13 N5 Fe2 117.2(8) . .
C12 N5 H5N 105.0 . .
C13 N5 H5N 105.0 . .
Fe2 N5 H5N 105.0 . .
C16 N6 C15 115.7(11) . .
C16 N6 Fe2 120.9(8) . .
C15 N6 Fe2 123.0(8) . .
C29 N7 C30 122.9(9) . .
C29 N7 Fe3 123.4(7) . .
C30 N7 Fe3 112.4(7) . .
C31 N8 C32 112.6(8) . .
C31 N8 Fe3 104.3(6) . .
C32 N8 Fe3 117.8(6) . .
C31 N8 H8N 107.2 . .
C32 N8 H8N 107.2 . .
Fe3 N8 H8N 107.2 . .
C35 N9 C34 119.9(9) . .
C35 N9 Fe3 120.1(7) . .
C34 N9 Fe3 119.9(7) . .
C48 N10 C49 121.2(18) . .
C48 N10 Fe4 121.3(17) . .
C49 N10 Fe4 116.3(10) . .
C50 N11 C51 114.0(14) . .
C50 N11 Fe4 101.7(11) . .
C51 N11 Fe4 128.5(10) . .
C50 N11 H11N 103.2 . .
C51 N11 H11N 103.2 . .
Fe4 N11 H11N 103.2 . .
C54 N12 C53 116.0(17) . .
C54 N12 Fe4 116.3(16) . .
C53 N12 Fe4 127.5(12) . .
C4 O1 Fe2 130.7(6) . .
C22 O2 Fe2 119.0(6) . .
C23 O3 Fe3 127.9(5) . .
C41 O4 Fe3 116.5(4) . .
C42 O5 Fe4 131.2(10) . .
C60 O6 Fe4 123.0(10) . .
N1 C1 Fe1 179.3(9) . .
N2 C2 Fe1 178.0(8) . .
N3 C3 Fe1 177.3(8) . .
O1 C4 C5 119.1(9) . .
O1 C4 C9 120.9(9) . .
C5 C4 C9 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 C10 112.2(11) . .
C4 C9 C10 127.8(11) . .
N4 C10 C9 122.2(14) . .
N4 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C12 C11 N4 109.1(12) . .
C12 C11 H11A 109.9 . .
N4 C11 H11A 109.9 . .
C12 C11 H11B 109.9 . .
N4 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C11 C12 N5 110.7(11) . .
C11 C12 H12A 109.5 . .
N5 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
N5 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C14 C13 N5 118.7(14) . .
C14 C13 H13A 107.6 . .
N5 C13 H13A 107.6 . .
C14 C13 H13B 107.6 . .
N5 C13 H13B 107.6 . .
H13A C13 H13B 107.1 . .
C13 C14 C15 118.6(15) . .
C13 C14 H14A 107.7 . .
C15 C14 H14A 107.7 . .
C13 C14 H14B 107.7 . .
C15 C14 H14B 107.7 . .
H14A C14 H14B 107.1 . .
N6 C15 C14 112.5(11) . .
N6 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
N6 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
N6 C16 C17 126.8(11) . .
N6 C16 H16 116.6 . .
C17 C16 H16 116.6 . .
C18 C17 C22 120.0 . .
C18 C17 C16 118.7(9) . .
C22 C17 C16 121.3(9) . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
O2 C22 C21 117.1(8) . .
O2 C22 C17 122.9(8) . .
C21 C22 C17 120.0 . .
O3 C23 C24 116.7(6) . .
O3 C23 C28 123.3(6) . .
C24 C23 C28 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 C29 115.3(7) . .
C23 C28 C29 124.5(7) . .
N7 C29 C28 125.7(10) . .
N7 C29 H29 117.2 . .
C28 C29 H29 117.2 . .
C31 C30 N7 110.9(9) . .
C31 C30 H30A 109.5 . .
N7 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
N7 C30 H30B 109.5 . .
H30A C30 H30B 108.0 . .
C30 C31 N8 109.2(9) . .
C30 C31 H31A 109.8 . .
N8 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
N8 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C33 C32 N8 115.6(8) . .
C33 C32 H32A 108.4 . .
N8 C32 H32A 108.4 . .
C33 C32 H32B 108.4 . .
N8 C32 H32B 108.4 . .
H32A C32 H32B 107.5 . .
C32 C33 C34 113.5(10) . .
C32 C33 H33A 108.9 . .
C34 C33 H33A 108.9 . .
C32 C33 H33B 108.9 . .
C34 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
N9 C34 C33 113.4(8) . .
N9 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
N9 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
N9 C35 C36 125.4(9) . .
N9 C35 H35 117.3 . .
C36 C35 H35 117.3 . .
C37 C36 C41 120.0 . .
C37 C36 C35 118.8(7) . .
C41 C36 C35 121.2(7) . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
O4 C41 C40 117.5(6) . .
O4 C41 C36 122.5(6) . .
C40 C41 C36 120.0 . .
O5 C42 C43 118.8(12) . .
O5 C42 C47 121.1(12) . .
C43 C42 C47 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 C48 120.8(15) . .
C42 C47 C48 117.8(15) . .
N10 C48 C47 134(2) . .
N10 C48 H48 112.8 . .
C47 C48 H48 112.8 . .
C50 C49 N10 99.2(14) . .
C50 C49 H49A 111.9 . .
N10 C49 H49A 111.9 . .
C50 C49 H49B 111.9 . .
N10 C49 H49B 111.9 . .
H49A C49 H49B 109.6 . .
C49 C50 N11 115.0(16) . .
C49 C50 H50A 108.5 . .
N11 C50 H50A 108.5 . .
C49 C50 H50B 108.5 . .
N11 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
C52 C51 N11 106.3(14) . .
C52 C51 H51A 110.5 . .
N11 C51 H51A 110.5 . .
C52 C51 H51B 110.5 . .
N11 C51 H51B 110.5 . .
H51A C51 H51B 108.7 . .
C51 C52 C53 122.4(15) . .
C51 C52 H52A 106.7 . .
C53 C52 H52A 106.7 . .
C51 C52 H52B 106.7 . .
C53 C52 H52B 106.7 . .
H52A C52 H52B 106.6 . .
N12 C53 C52 110.5(14) . .
N12 C53 H53A 109.6 . .
C52 C53 H53A 109.6 . .
N12 C53 H53B 109.6 . .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
N12 C54 C55 134(2) . .
N12 C54 H54 113.2 . .
C55 C54 H54 113.2 . .
C56 C55 C60 120.0 . .
C56 C55 C54 124.5(15) . .
C60 C55 C54 115.4(15) . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
O6 C60 C59 118.1(13) . .
O6 C60 C55 121.3(13) . .
C59 C60 C55 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.879(9) 2
Fe1 C1 1.879(9) .
Fe1 C2 1.888(8) 2
Fe1 C2 1.888(8) .
Fe1 C3 1.932(10) 2
Fe1 C3 1.932(10) .
Fe2 O1 1.897(7) .
Fe2 O2 1.947(7) .
Fe2 N4 2.028(12) .
Fe2 N6 2.034(10) .
Fe2 N1 2.058(9) .
Fe2 N5 2.161(9) .
Fe3 O3 1.960(6) .
Fe3 O4 1.960(5) .
Fe3 N2 2.033(7) .
Fe3 N7 2.086(9) .
Fe3 N9 2.110(8) .
Fe3 N8 2.157(7) .
Fe4 O6 1.823(10) .
Fe4 N12 1.832(15) .
Fe4 O5 1.863(10) .
Fe4 N10 1.924(15) .
Fe4 N3 2.013(10) .
Fe4 N11 2.020(13) .
Cl2 Cl2 1.94(4) 2_454
N1 C1 1.142(9) .
N2 C2 1.144(9) .
N3 C3 1.128(9) .
N4 C10 1.232(12) .
N4 C11 1.461(12) .
N5 C12 1.483(12) .
N5 C13 1.501(13) .
N5 H5N 0.9100 .
N6 C16 1.256(11) .
N6 C15 1.441(11) .
N7 C29 1.281(10) .
N7 C30 1.445(10) .
N8 C31 1.481(11) .
N8 C32 1.503(10) .
N8 H8N 0.9100 .
N9 C35 1.284(10) .
N9 C34 1.442(10) .
N10 C48 1.257(13) .
N10 C49 1.459(13) .
N11 C50 1.492(14) .
N11 C51 1.535(13) .
N11 H11N 0.9100 .
N12 C54 1.268(14) .
N12 C53 1.421(13) .
O1 C4 1.299(9) .
O2 C22 1.309(9) .
O3 C23 1.301(7) .
O4 C41 1.313(7) .
O5 C42 1.349(11) .
O6 C60 1.321(10) .
C4 C5 1.3900 .
C4 C9 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.436(13) .
C10 H10 0.9300 .
C11 C12 1.459(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.474(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.483(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.413(11) .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.415(10) .
C29 H29 0.9300 .
C30 C31 1.443(12) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.466(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.475(11) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.402(10) .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 C48 1.421(14) .
C48 H48 0.9300 .
C49 C50 1.443(16) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.452(14) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.481(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.422(15) .
C54 H54 0.9300 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C56 H56 0.9300 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
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
O1 Fe2 N1 C1 163(3) .
O2 Fe2 N1 C1 56(7) .
N4 Fe2 N1 C1 -107(3) .
N6 Fe2 N1 C1 61(3) .
N5 Fe2 N1 C1 -28(3) .
O3 Fe3 N2 C2 177(100) .
O4 Fe3 N2 C2 -112(7) .
N7 Fe3 N2 C2 91(7) .
N9 Fe3 N2 C2 -74(7) .
N8 Fe3 N2 C2 12(7) .
O6 Fe4 N3 C3 -53(5) .
N12 Fe4 N3 C3 82(3) .
O5 Fe4 N3 C3 -179(3) .
N10 Fe4 N3 C3 -86(3) .
N11 Fe4 N3 C3 -3(3) .
O1 Fe2 N4 C10 -12.1(15) .
O2 Fe2 N4 C10 78.3(15) .
N6 Fe2 N4 C10 144.0(17) .
N1 Fe2 N4 C10 -102.7(15) .
N5 Fe2 N4 C10 173.1(15) .
O1 Fe2 N4 C11 179.2(9) .
O2 Fe2 N4 C11 -90.4(9) .
N6 Fe2 N4 C11 -25(2) .
N1 Fe2 N4 C11 88.6(9) .
N5 Fe2 N4 C11 4.4(9) .
O1 Fe2 N5 C12 -8(2) .
O2 Fe2 N5 C12 106.6(8) .
N4 Fe2 N5 C12 19.6(8) .
N6 Fe2 N5 C12 -166.9(8) .
N1 Fe2 N5 C12 -76.6(8) .
O1 Fe2 N5 C13 125.2(17) .
O2 Fe2 N5 C13 -120.7(10) .
N4 Fe2 N5 C13 152.3(11) .
N6 Fe2 N5 C13 -34.2(10) .
N1 Fe2 N5 C13 56.1(10) .
O1 Fe2 N6 C16 55.3(9) .
O2 Fe2 N6 C16 -34.4(9) .
N4 Fe2 N6 C16 -100.3(18) .
N1 Fe2 N6 C16 145.9(9) .
N5 Fe2 N6 C16 -128.8(9) .
O1 Fe2 N6 C15 -132.3(8) .
O2 Fe2 N6 C15 138.0(9) .
N4 Fe2 N6 C15 72.1(18) .
N1 Fe2 N6 C15 -41.7(9) .
N5 Fe2 N6 C15 43.6(8) .
O3 Fe3 N7 C29 25.6(7) .
O4 Fe3 N7 C29 -65.1(7) .
N2 Fe3 N7 C29 111.6(7) .
N9 Fe3 N7 C29 -126.6(11) .
N8 Fe3 N7 C29 -164.8(8) .
O3 Fe3 N7 C30 -167.5(6) .
O4 Fe3 N7 C30 101.8(6) .
N2 Fe3 N7 C30 -81.6(6) .
N9 Fe3 N7 C30 40.3(13) .
N8 Fe3 N7 C30 2.0(6) .
O3 Fe3 N8 C31 11.6(11) .
O4 Fe3 N8 C31 -113.6(5) .
N2 Fe3 N8 C31 73.5(5) .
N7 Fe3 N8 C31 -27.4(5) .
N9 Fe3 N8 C31 163.4(5) .
O3 Fe3 N8 C32 -114.1(10) .
O4 Fe3 N8 C32 120.7(6) .
N2 Fe3 N8 C32 -52.2(7) .
N7 Fe3 N8 C32 -153.1(7) .
N9 Fe3 N8 C32 37.8(6) .
O3 Fe3 N9 C35 -52.3(7) .
O4 Fe3 N9 C35 36.3(7) .
N2 Fe3 N9 C35 -138.5(7) .
N7 Fe3 N9 C35 98.4(12) .
N8 Fe3 N9 C35 136.0(7) .
O3 Fe3 N9 C34 129.2(6) .
O4 Fe3 N9 C34 -142.3(7) .
N2 Fe3 N9 C34 43.0(7) .
N7 Fe3 N9 C34 -80.2(12) .
N8 Fe3 N9 C34 -42.6(6) .
O6 Fe4 N10 C48 86.5(15) .
N12 Fe4 N10 C48 151(3) .
O5 Fe4 N10 C48 -5.0(15) .
N3 Fe4 N10 C48 -97.9(14) .
N11 Fe4 N10 C48 179.9(15) .
O6 Fe4 N10 C49 -81.1(13) .
N12 Fe4 N10 C49 -17(4) .
O5 Fe4 N10 C49 -172.6(13) .
N3 Fe4 N10 C49 94.4(13) .
N11 Fe4 N10 C49 12.2(13) .
O6 Fe4 N11 C50 99.2(10) .
N12 Fe4 N11 C50 -169.8(11) .
O5 Fe4 N11 C50 -35(5) .
N10 Fe4 N11 C50 16.1(10) .
N3 Fe4 N11 C50 -74.6(10) .
O6 Fe4 N11 C51 -126.7(13) .
N12 Fe4 N11 C51 -35.7(14) .
O5 Fe4 N11 C51 99(5) .
N10 Fe4 N11 C51 150.2(14) .
N3 Fe4 N11 C51 59.5(13) .
O6 Fe4 N12 C54 -38.0(18) .
O5 Fe4 N12 C54 54.0(18) .
N10 Fe4 N12 C54 -102(4) .
N3 Fe4 N12 C54 147.7(17) .
N11 Fe4 N12 C54 -130.5(18) .
O6 Fe4 N12 C53 137.2(15) .
O5 Fe4 N12 C53 -130.8(14) .
N10 Fe4 N12 C53 74(4) .
N3 Fe4 N12 C53 -37.2(15) .
N11 Fe4 N12 C53 44.7(15) .
O2 Fe2 O1 C4 -80.1(8) .
N4 Fe2 O1 C4 7.8(8) .
N6 Fe2 O1 C4 -166.7(7) .
N1 Fe2 O1 C4 103.0(8) .
N5 Fe2 O1 C4 34(2) .
O1 Fe2 O2 C22 -52.4(8) .
N4 Fe2 O2 C22 -142.5(8) .
N6 Fe2 O2 C22 49.8(8) .
N1 Fe2 O2 C22 55(6) .
N5 Fe2 O2 C22 138.0(8) .
O4 Fe3 O3 C23 58.4(6) .
N2 Fe3 O3 C23 -129.7(6) .
N7 Fe3 O3 C23 -29.6(6) .
N9 Fe3 O3 C23 141.8(6) .
N8 Fe3 O3 C23 -67.9(11) .
O3 Fe3 O4 C41 51.4(6) .
N2 Fe3 O4 C41 -19(2) .
N7 Fe3 O4 C41 138.5(6) .
N9 Fe3 O4 C41 -57.0(6) .
N8 Fe3 O4 C41 -142.3(6) .
O6 Fe4 O5 C42 -85.6(11) .
N12 Fe4 O5 C42 -177.0(12) .
N10 Fe4 O5 C42 -2.0(12) .
N3 Fe4 O5 C42 87.9(11) .
N11 Fe4 O5 C42 49(5) .
N12 Fe4 O6 C60 47.5(13) .
O5 Fe4 O6 C60 -51.4(13) .
N10 Fe4 O6 C60 -143.6(14) .
N3 Fe4 O6 C60 -177(3) .
N11 Fe4 O6 C60 133.1(13) .
Fe2 N1 C1 Fe1 3(78) .
C1 Fe1 C1 N1 -89(100) 2
C2 Fe1 C1 N1 -124(76) 2
C2 Fe1 C1 N1 56(76) .
C3 Fe1 C1 N1 146(76) 2
C3 Fe1 C1 N1 -34(76) .
Fe3 N2 C2 Fe1 54(27) .
C1 Fe1 C2 N2 -18(22) 2
C1 Fe1 C2 N2 162(22) .
C2 Fe1 C2 N2 -138(100) 2
C3 Fe1 C2 N2 72(22) 2
C3 Fe1 C2 N2 -108(22) .
Fe4 N3 C3 Fe1 -53(20) .
C1 Fe1 C3 N3 93(18) 2
C1 Fe1 C3 N3 -87(18) .
C2 Fe1 C3 N3 2(18) 2
C2 Fe1 C3 N3 -178(100) .
C3 Fe1 C3 N3 -128(39) 2
Fe2 O1 C4 C5 176.8(5) .
Fe2 O1 C4 C9 -2.3(10) .
O1 C4 C5 C6 -179.0(8) .
C9 C4 C5 C6 0.0 .
C4 C5 C6 C7 0.0 .
C5 C6 C7 C8 0.0 .
C6 C7 C8 C9 0.0 .
C7 C8 C9 C4 0.0 .
C7 C8 C9 C10 -177.7(10) .
O1 C4 C9 C8 179.0(8) .
C5 C4 C9 C8 0.0 .
O1 C4 C9 C10 -3.7(13) .
C5 C4 C9 C10 177.3(12) .
C11 N4 C10 C9 179.3(12) .
Fe2 N4 C10 C9 11(2) .
C8 C9 C10 N4 176.4(14) .
C4 C9 C10 N4 -1(2) .
C10 N4 C11 C12 161.9(15) .
Fe2 N4 C11 C12 -28.2(15) .
N4 C11 C12 N5 45.5(16) .
C13 N5 C12 C11 -174.2(11) .
Fe2 N5 C12 C11 -41.0(12) .
C12 N5 C13 C14 174.8(13) .
Fe2 N5 C13 C14 46.2(18) .
N5 C13 C14 C15 -56(2) .
C16 N6 C15 C14 113.0(13) .
Fe2 N6 C15 C14 -59.8(14) .
C13 C14 C15 N6 59.9(19) .
C15 N6 C16 C17 -164.5(11) .
Fe2 N6 C16 C17 8.4(16) .
N6 C16 C17 C18 -162.7(10) .
N6 C16 C17 C22 17.9(16) .
C22 C17 C18 C19 0.0 .
C16 C17 C18 C19 -179.4(8) .
C17 C18 C19 C20 0.0 .
C18 C19 C20 C21 0.0 .
C19 C20 C21 C22 0.0 .
Fe2 O2 C22 C21 139.2(5) .
Fe2 O2 C22 C17 -41.3(10) .
C20 C21 C22 O2 179.5(8) .
C20 C21 C22 C17 0.0 .
C18 C17 C22 O2 -179.5(8) .
C16 C17 C22 O2 -0.1(10) .
C18 C17 C22 C21 0.0 .
C16 C17 C22 C21 179.4(9) .
Fe3 O3 C23 C24 -160.6(4) .
Fe3 O3 C23 C28 20.0(8) .
O3 C23 C24 C25 -179.4(6) .
C28 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C23 0.0 .
C26 C27 C28 C29 174.3(7) .
O3 C23 C28 C27 179.4(6) .
C24 C23 C28 C27 0.0 .
O3 C23 C28 C29 5.6(8) .
C24 C23 C28 C29 -173.8(7) .
C30 N7 C29 C28 -178.7(8) .
Fe3 N7 C29 C28 -13.2(13) .
C27 C28 C29 N7 177.9(8) .
C23 C28 C29 N7 -8.1(13) .
C29 N7 C30 C31 -167.6(9) .
Fe3 N7 C30 C31 25.5(10) .
N7 C30 C31 N8 -51.2(11) .
C32 N8 C31 C30 178.6(7) .
Fe3 N8 C31 C30 49.7(8) .
C31 N8 C32 C33 -177.1(8) .
Fe3 N8 C32 C33 -55.6(9) .
N8 C32 C33 C34 66.2(11) .
C35 N9 C34 C33 -115.5(11) .
Fe3 N9 C34 C33 63.0(11) .
C32 C33 C34 N9 -69.0(12) .
C34 N9 C35 C36 173.6(8) .
Fe3 N9 C35 C36 -4.9(12) .
N9 C35 C36 C37 158.1(8) .
N9 C35 C36 C41 -22.7(12) .
C41 C36 C37 C38 0.0 .
C35 C36 C37 C38 179.3(8) .
C36 C37 C38 C39 0.0 .
C37 C38 C39 C40 0.0 .
C38 C39 C40 C41 0.0 .
Fe3 O4 C41 C40 -131.7(5) .
Fe3 O4 C41 C36 50.5(7) .
C39 C40 C41 O4 -177.8(7) .
C39 C40 C41 C36 0.0 .
C37 C36 C41 O4 177.7(7) .
C35 C36 C41 O4 -1.6(9) .
C37 C36 C41 C40 0.0 .
C35 C36 C41 C40 -179.2(8) .
Fe4 O5 C42 C43 -169.9(7) .
Fe4 O5 C42 C47 12.6(15) .
O5 C42 C43 C44 -177.5(12) .
C47 C42 C43 C44 0.0 .
C42 C43 C44 C45 0.0 .
C43 C44 C45 C46 0.0 .
C44 C45 C46 C47 0.0 .
C45 C46 C47 C42 0.0 .
C45 C46 C47 C48 -166.3(15) .
O5 C42 C47 C46 177.4(13) .
C43 C42 C47 C46 0.0 .
O5 C42 C47 C48 -15.8(14) .
C43 C42 C47 C48 166.7(14) .
C49 N10 C48 C47 169(2) .
Fe4 N10 C48 C47 2(3) .
C46 C47 C48 N10 175.8(18) .
C42 C47 C48 N10 9(3) .
C48 N10 C49 C50 155.6(17) .
Fe4 N10 C49 C50 -36.8(19) .
N10 C49 C50 N11 54(2) .
C51 N11 C50 C49 172.2(15) .
Fe4 N11 C50 C49 -45.7(18) .
C50 N11 C51 C52 171.9(14) .
Fe4 N11 C51 C52 42.3(19) .
N11 C51 C52 C53 -50.4(19) .
C54 N12 C53 C52 114(2) .
Fe4 N12 C53 C52 -61(2) .
C51 C52 C53 N12 60(2) .
C53 N12 C54 C55 -152(2) .
Fe4 N12 C54 C55 24(4) .
N12 C54 C55 C56 176(2) .
N12 C54 C55 C60 0(3) .
C60 C55 C56 C57 0.0 .
C54 C55 C56 C57 -176.4(17) .
C55 C56 C57 C58 0.0 .
C56 C57 C58 C59 0.0 .
C57 C58 C59 C60 0.0 .
Fe4 O6 C60 C59 152.4(8) .
Fe4 O6 C60 C55 -36.3(16) .
C58 C59 C60 O6 171.5(13) .
C58 C59 C60 C55 0.0 .
C56 C55 C60 O6 -171.2(13) .
C54 C55 C60 O6 5.6(17) .
C56 C55 C60 C59 0.0 .
C54 C55 C60 C59 176.7(16) .
