#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302939.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_4302939
loop_
_publ_author_name
'Yanyan Mulyana'
'Ayman Nafady'
'Arindam Mukherjee'
'Roland Bircher'
'Boujemaa Moubaraki'
'Keith S. Murray'
'Alan M. Bond'
'Brendan F. Abrahams'
'Colette Boskovic'
_publ_section_title
;
New Family of Ferric Spin Clusters Incorporating
Redox-Activeortho-Dioxolene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7765
_journal_page_last               7781
_journal_paper_doi               10.1021/ic900729d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C58 H66 Cl8 Fe2 N2 O13'
_chemical_formula_weight         1394.43
_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                95.875(4)
_cell_angle_beta                 106.204(5)
_cell_angle_gamma                113.366(5)
_cell_formula_units_Z            2
_cell_length_a                   15.510(4)
_cell_length_b                   15.567(4)
_cell_length_c                   16.177(4)
_cell_measurement_temperature    130(2)
_cell_volume                     3341.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15174
_diffrn_reflns_theta_full        51.39
_diffrn_reflns_theta_max         51.39
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.913
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.4597
_exptl_crystal_size_mid          0.1659
_exptl_crystal_size_min          0.0805
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5021
_reflns_number_total             7028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900729d_si_001_6.cif
_cod_data_source_block           compound_7
_cod_database_code               4302939
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
O10 O 0.9530(3) 0.9513(2) 0.2808(3) 0.0714(10) Uani 1 1 d . . .
O11 O 0.2042(4) 0.7384(4) 0.2924(4) 0.1120(15) Uani 1 1 d . . .
O12 O 0.3909(4) 0.4131(5) 0.0734(4) 0.1304(18) Uani 1 1 d . . .
C45 C 0.9653(6) 0.9017(5) 0.3451(5) 0.100(2) Uani 1 1 d . . .
H45A H 0.9661 0.8420 0.3186 0.120 Uiso 1 1 calc R . .
H45B H 0.9065 0.8824 0.3644 0.120 Uiso 1 1 calc R . .
C44 C 0.8659(6) 0.9639(5) 0.1385(5) 0.106(2) Uani 1 1 d . . .
H44A H 0.8043 0.9285 0.0867 0.159 Uiso 1 1 calc R . .
H44B H 0.9242 0.9779 0.1202 0.159 Uiso 1 1 calc R . .
H44C H 0.8681 1.0245 0.1652 0.159 Uiso 1 1 calc R . .
C46 C 1.0541(6) 0.9539(6) 0.4215(6) 0.122(3) Uani 1 1 d . . .
H46A H 1.0560 0.9139 0.4643 0.182 Uiso 1 1 calc R . .
H46B H 1.0540 1.0131 0.4488 0.182 Uiso 1 1 calc R . .
H46C H 1.1131 0.9705 0.4038 0.182 Uiso 1 1 calc R . .
C47 C 0.2342(7) 0.8524(6) 0.4201(7) 0.133(3) Uani 1 1 d . . .
H47A H 0.2566 0.9209 0.4450 0.200 Uiso 1 1 calc R . .
H47B H 0.2783 0.8299 0.4575 0.200 Uiso 1 1 calc R . .
H47C H 0.1653 0.8152 0.4178 0.200 Uiso 1 1 calc R . .
C43 C 0.8676(6) 0.9058(5) 0.2030(5) 0.100(2) Uani 1 1 d . . .
H43A H 0.8070 0.8898 0.2193 0.120 Uiso 1 1 calc R . .
H43B H 0.8646 0.8445 0.1752 0.120 Uiso 1 1 calc R . .
C51 C 0.3721(7) 0.5572(7) 0.0966(7) 0.164(4) Uani 1 1 d . . .
H51A H 0.3920 0.6150 0.1419 0.246 Uiso 1 1 calc R . .
H51B H 0.2988 0.5205 0.0738 0.246 Uiso 1 1 calc R . .
H51C H 0.3952 0.5763 0.0478 0.246 Uiso 1 1 calc R . .
C48 C 0.2377(7) 0.8389(6) 0.3288(8) 0.144(4) Uani 1 1 d . . .
H48A H 0.1940 0.8625 0.2909 0.173 Uiso 1 1 calc R . .
H48B H 0.3070 0.8765 0.3307 0.173 Uiso 1 1 calc R . .
C52 C 0.4174(8) 0.4968(7) 0.1360(7) 0.158(4) Uani 1 1 d . . .
H52A H 0.4913 0.5345 0.1600 0.190 Uiso 1 1 calc R . .
H52B H 0.3949 0.4786 0.1859 0.190 Uiso 1 1 calc R . .
C54 C 0.3984(8) 0.2626(7) 0.0229(6) 0.166(4) Uani 1 1 d . . .
H54A H 0.4287 0.2216 0.0465 0.249 Uiso 1 1 calc R . .
H54B H 0.4216 0.2847 -0.0250 0.249 Uiso 1 1 calc R . .
H54C H 0.3252 0.2256 -0.0002 0.249 Uiso 1 1 calc R . .
C53 C 0.4294(8) 0.3504(8) 0.0974(8) 0.178(5) Uani 1 1 d . . .
H53A H 0.4083 0.3269 0.1464 0.214 Uiso 1 1 calc R . .
H53B H 0.5035 0.3863 0.1207 0.214 Uiso 1 1 calc R . .
C49 C 0.2055(8) 0.7113(10) 0.2094(8) 0.164(4) Uani 1 1 d . . .
H49A H 0.2746 0.7448 0.2091 0.197 Uiso 1 1 calc R . .
H49B H 0.1619 0.7303 0.1657 0.197 Uiso 1 1 calc R . .
C50 C 0.1677(10) 0.5995(9) 0.1823(7) 0.189(5) Uani 1 1 d . . .
H50A H 0.1704 0.5814 0.1236 0.284 Uiso 1 1 calc R . .
H50B H 0.0985 0.5664 0.1806 0.284 Uiso 1 1 calc R . .
H50C H 0.2106 0.5806 0.2259 0.284 Uiso 1 1 calc R . .
Fe1 Fe 0.00672(5) 0.33962(5) 0.44842(5) 0.0389(2) Uani 1 1 d . . .
Fe2 Fe 0.12664(5) 0.25667(5) 0.35617(5) 0.0394(2) Uani 1 1 d . . .
Cl5 Cl 0.27145(8) 0.21764(8) 0.53904(7) 0.0471(3) Uani 1 1 d . . .
Cl1 Cl -0.29188(8) 0.39484(8) 0.31908(8) 0.0540(3) Uani 1 1 d . . .
Cl7 Cl 0.30047(10) 0.38222(10) 0.86349(8) 0.0679(4) Uani 1 1 d . . .
Cl2 Cl -0.48846(9) 0.19795(8) 0.23014(9) 0.0613(4) Uani 1 1 d . . .
Cl3 Cl -0.47812(9) 0.00416(8) 0.24283(10) 0.0687(4) Uani 1 1 d . . .
Cl4 Cl -0.27011(9) 0.00553(8) 0.34123(9) 0.0617(4) Uani 1 1 d . . .
Cl6 Cl 0.36883(9) 0.26748(9) 0.74634(8) 0.0610(4) Uani 1 1 d . . .
Cl8 Cl 0.12200(10) 0.43047(9) 0.77132(8) 0.0605(4) Uani 1 1 d . . .
O9 O -0.0076(2) 0.13468(19) 0.3340(2) 0.0481(8) Uani 1 1 d . . .
O5 O -0.1015(2) 0.20510(19) 0.4150(2) 0.0434(7) Uani 1 1 d . . .
O2 O 0.0405(2) 0.32745(19) 0.34008(19) 0.0398(7) Uani 1 1 d . . .
O8 O 0.1164(2) 0.29008(19) 0.4781(2) 0.0389(7) Uani 1 1 d . . .
O3 O 0.2508(2) 0.37956(19) 0.39069(19) 0.0440(8) Uani 1 1 d . . .
O6 O -0.1105(2) 0.36719(19) 0.40663(18) 0.0382(7) Uani 1 1 d . . .
O7 O 0.0476(2) 0.36819(19) 0.5760(2) 0.0442(8) Uani 1 1 d . . .
N2 N 0.2728(3) 0.5530(3) 0.4285(3) 0.0467(10) Uani 1 1 d . . .
O4 O 0.0937(2) 0.48967(19) 0.47287(19) 0.0413(7) Uani 1 1 d . . .
N1 N 0.0890(3) 0.2508(3) 0.2182(3) 0.0464(10) Uani 1 1 d . . .
O1 O 0.1760(2) 0.16710(19) 0.33381(19) 0.0445(8) Uani 1 1 d . . .
C17 C 0.3830(3) 0.3561(3) 0.3606(3) 0.0458(12) Uani 1 1 d . . .
H17 H 0.3457 0.2880 0.3482 0.055 Uiso 1 1 calc R . .
C39 C -0.2789(4) 0.1130(3) 0.3344(3) 0.0458(12) Uani 1 1 d . . .
C22 C 0.3613(4) 0.5857(3) 0.4215(3) 0.0432(12) Uani 1 1 d . . .
C21 C 0.3997(3) 0.5170(3) 0.4014(3) 0.0403(11) Uani 1 1 d . . .
C41 C -0.3756(3) 0.1980(3) 0.2852(3) 0.0444(12) Uani 1 1 d . . .
C32 C 0.1621(3) 0.3071(3) 0.5654(3) 0.0348(11) Uani 1 1 d . . .
C19 C 0.5358(3) 0.4929(3) 0.3747(3) 0.0475(12) Uani 1 1 d . . .
H19 H 0.6010 0.5179 0.3712 0.057 Uiso 1 1 calc R . .
C36 C 0.1685(3) 0.3749(3) 0.7091(3) 0.0441(12) Uani 1 1 d . . .
C33 C 0.2352(3) 0.2816(3) 0.6056(3) 0.0398(11) Uani 1 1 d . . .
C38 C -0.1917(4) 0.1985(3) 0.3723(3) 0.0418(12) Uani 1 1 d . . .
C2 C 0.2466(3) 0.0770(3) 0.2803(3) 0.0421(11) Uani 1 1 d . . .
H2 H 0.2628 0.0615 0.3362 0.051 Uiso 1 1 calc R . .
C16 C 0.3410(3) 0.4157(3) 0.3842(3) 0.0405(11) Uani 1 1 d . . .
C20 C 0.4979(3) 0.5532(3) 0.3990(3) 0.0456(12) Uani 1 1 d . . .
H20 H 0.5385 0.6209 0.4146 0.055 Uiso 1 1 calc R . .
C42 C -0.2886(3) 0.2854(3) 0.3241(3) 0.0408(11) Uani 1 1 d . . .
C3 C 0.2747(4) 0.0444(3) 0.2140(4) 0.0535(13) Uani 1 1 d . . .
H3 H 0.3119 0.0083 0.2255 0.064 Uiso 1 1 calc R . .
C8 C 0.0823(4) 0.2200(4) 0.0671(3) 0.0467(12) Uani 1 1 d . . .
C25 C 0.5024(4) 0.8528(4) 0.5233(5) 0.0707(16) Uani 1 1 d . . .
H25 H 0.5223 0.8964 0.5782 0.085 Uiso 1 1 calc R . .
C31 C 0.1243(4) 0.3511(3) 0.6181(3) 0.0403(11) Uani 1 1 d . . .
C37 C -0.1972(3) 0.2871(3) 0.3677(3) 0.0374(11) Uani 1 1 d . . .
C9 C 0.0022(4) 0.1473(4) -0.0008(4) 0.0602(14) Uani 1 1 d . . .
H9 H -0.0350 0.0879 0.0113 0.072 Uiso 1 1 calc R . .
C40 C -0.3707(3) 0.1119(3) 0.2904(3) 0.0468(12) Uani 1 1 d . . .
C23 C 0.4197(3) 0.6902(3) 0.4322(3) 0.0459(12) Uani 1 1 d . . .
C34 C 0.2784(3) 0.3042(3) 0.6973(3) 0.0436(12) Uani 1 1 d . . .
C29 C 0.2188(3) 0.6126(3) 0.4347(4) 0.0508(13) Uani 1 1 d . . .
H29A H 0.2291 0.6567 0.3946 0.061 Uiso 1 1 calc R . .
H29B H 0.2448 0.6519 0.4961 0.061 Uiso 1 1 calc R . .
C7 C 0.1112(3) 0.2087(3) 0.1596(3) 0.0413(11) Uani 1 1 d . . .
C1 C 0.1942(3) 0.1325(3) 0.2648(3) 0.0385(11) Uani 1 1 d . . .
C4 C 0.2498(4) 0.0635(4) 0.1324(4) 0.0551(14) Uani 1 1 d . . .
H4 H 0.2691 0.0407 0.0873 0.066 Uiso 1 1 calc R . .
C5 C 0.1964(3) 0.1163(3) 0.1165(3) 0.0505(13) Uani 1 1 d . . .
H5 H 0.1791 0.1294 0.0597 0.061 Uiso 1 1 calc R . .
C6 C 0.1663(3) 0.1515(3) 0.1820(3) 0.0419(12) Uani 1 1 d . . .
C18 C 0.4767(4) 0.3946(3) 0.3555(3) 0.0500(13) Uani 1 1 d . . .
H18 H 0.5022 0.3522 0.3380 0.060 Uiso 1 1 calc R . .
C27 C 0.5005(4) 0.8246(4) 0.3745(5) 0.0734(17) Uani 1 1 d . . .
H27 H 0.5186 0.8487 0.3272 0.088 Uiso 1 1 calc R . .
C12 C 0.1084(5) 0.3159(4) -0.0381(4) 0.0694(16) Uani 1 1 d . . .
H12 H 0.1454 0.3747 -0.0512 0.083 Uiso 1 1 calc R . .
C28 C 0.4465(4) 0.7261(4) 0.3644(4) 0.0574(14) Uani 1 1 d . . .
H28 H 0.4279 0.6828 0.3096 0.069 Uiso 1 1 calc R . .
C13 C 0.1364(4) 0.3051(4) 0.0470(4) 0.0612(14) Uani 1 1 d . . .
H13 H 0.1929 0.3560 0.0922 0.073 Uiso 1 1 calc R . .
C24 C 0.4479(4) 0.7548(4) 0.5130(4) 0.0559(14) Uani 1 1 d . . .
H24 H 0.4297 0.7313 0.5605 0.067 Uiso 1 1 calc R . .
C15 C -0.0267(4) 0.3035(3) 0.2524(3) 0.0484(12) Uani 1 1 d . . .
H15A H -0.0553 0.3502 0.2452 0.058 Uiso 1 1 calc R . .
H15B H -0.0825 0.2382 0.2387 0.058 Uiso 1 1 calc R . .
C30 C 0.1089(3) 0.5461(3) 0.4086(3) 0.0461(12) Uani 1 1 d . . .
H30A H 0.0705 0.5842 0.4056 0.055 Uiso 1 1 calc R . .
H30B H 0.0845 0.5029 0.3493 0.055 Uiso 1 1 calc R . .
C11 C 0.0296(5) 0.2448(5) -0.1028(4) 0.0728(16) Uani 1 1 d . . .
H11 H 0.0111 0.2535 -0.1613 0.087 Uiso 1 1 calc R . .
C14 C 0.0317(4) 0.3069(4) 0.1912(3) 0.0560(14) Uani 1 1 d . . .
H14A H -0.0145 0.2782 0.1289 0.067 Uiso 1 1 calc R . .
H14B H 0.0782 0.3745 0.1963 0.067 Uiso 1 1 calc R . .
C10 C -0.0246(4) 0.1594(4) -0.0852(4) 0.0745(16) Uani 1 1 d . . .
H10 H -0.0803 0.1090 -0.1314 0.089 Uiso 1 1 calc R . .
C35 C 0.2466(4) 0.3523(3) 0.7503(3) 0.0487(12) Uani 1 1 d . . .
C26 C 0.5274(4) 0.8869(4) 0.4546(6) 0.0796(19) Uani 1 1 d . . .
H26 H 0.5638 0.9543 0.4619 0.096 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C45 O10 C43 119.0(5) . . ?
C49 O11 C48 118.3(8) . . ?
C53 O12 C52 119.5(8) . . ?
O10 C45 C46 115.0(6) . . ?
O10 C43 C44 113.6(6) . . ?
O11 C48 C47 109.3(6) . . ?
O12 C52 C51 111.5(8) . . ?
O12 C53 C54 115.4(8) . . ?
O11 C49 C50 110.4(8) . . ?
O7 Fe1 O2 149.58(13) . . ?
O7 Fe1 O6 105.72(11) . . ?
O2 Fe1 O6 101.80(12) . . ?
O7 Fe1 O5 101.42(12) . . ?
O2 Fe1 O5 95.16(11) . . ?
O6 Fe1 O5 81.52(12) . . ?
O7 Fe1 O8 80.09(12) . . ?
O2 Fe1 O8 74.30(11) . . ?
O6 Fe1 O8 171.13(12) . . ?
O5 Fe1 O8 90.82(11) . . ?
O7 Fe1 O4 82.55(11) . . ?
O2 Fe1 O4 87.04(11) . . ?
O6 Fe1 O4 85.37(11) . . ?
O5 Fe1 O4 166.89(11) . . ?
O8 Fe1 O4 102.20(11) . . ?
O1 Fe2 O3 100.55(12) . . ?
O1 Fe2 O2 161.11(13) . . ?
O3 Fe2 O2 91.45(11) . . ?
O1 Fe2 O8 120.09(12) . . ?
O3 Fe2 O8 89.12(11) . . ?
O2 Fe2 O8 74.21(11) . . ?
O1 Fe2 O9 84.85(11) . . ?
O3 Fe2 O9 172.48(11) . . ?
O2 Fe2 O9 84.71(11) . . ?
O8 Fe2 O9 83.62(11) . . ?
O1 Fe2 N1 85.90(13) . . ?
O3 Fe2 N1 94.07(13) . . ?
O2 Fe2 N1 78.70(12) . . ?
O8 Fe2 N1 152.78(12) . . ?
O9 Fe2 N1 91.52(13) . . ?
C38 O5 Fe1 112.6(2) . . ?
C15 O2 Fe1 125.2(2) . . ?
C15 O2 Fe2 113.9(2) . . ?
Fe1 O2 Fe2 107.53(14) . . ?
C32 O8 Fe2 144.3(2) . . ?
C32 O8 Fe1 112.0(2) . . ?
Fe2 O8 Fe1 102.22(14) . . ?
C16 O3 Fe2 141.2(3) . . ?
C37 O6 Fe1 112.9(2) . . ?
C31 O7 Fe1 115.7(3) . . ?
C22 N2 C29 123.9(4) . . ?
C30 O4 Fe1 127.6(3) . . ?
C7 N1 C14 119.6(4) . . ?
C7 N1 Fe2 129.0(3) . . ?
C14 N1 Fe2 111.4(3) . . ?
C1 O1 Fe2 134.8(3) . . ?
C18 C17 C16 120.9(4) . . ?
C38 C39 C40 121.7(4) . . ?
C38 C39 Cl4 117.7(4) . . ?
C40 C39 Cl4 120.6(4) . . ?
N2 C22 C21 118.8(4) . . ?
N2 C22 C23 119.7(4) . . ?
C21 C22 C23 121.5(4) . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 C22 118.6(4) . . ?
C16 C21 C22 121.9(4) . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 Cl2 120.2(4) . . ?
C42 C41 Cl2 120.1(3) . . ?
O8 C32 C33 126.0(4) . . ?
O8 C32 C31 114.3(4) . . ?
C33 C32 C31 119.6(5) . . ?
C20 C19 C18 118.3(4) . . ?
C31 C36 C35 121.2(4) . . ?
C31 C36 Cl8 117.9(4) . . ?
C35 C36 Cl8 120.9(4) . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 Cl5 118.4(4) . . ?
C34 C33 Cl5 120.5(3) . . ?
O5 C38 C39 125.0(4) . . ?
O5 C38 C37 116.4(4) . . ?
C39 C38 C37 118.6(4) . . ?
C3 C2 C1 119.9(5) . . ?
O3 C16 C17 121.7(4) . . ?
O3 C16 C21 121.1(4) . . ?
C17 C16 C21 117.2(4) . . ?
C19 C20 C21 121.5(4) . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 Cl1 117.9(3) . . ?
C41 C42 Cl1 121.1(3) . . ?
C4 C3 C2 121.0(4) . . ?
C9 C8 C13 118.1(5) . . ?
C9 C8 C7 121.7(5) . . ?
C13 C8 C7 120.2(5) . . ?
C26 C25 C24 120.0(6) . . ?
O7 C31 C36 123.4(4) . . ?
O7 C31 C32 117.6(4) . . ?
C36 C31 C32 119.0(4) . . ?
O6 C37 C42 125.0(4) . . ?
O6 C37 C38 115.6(4) . . ?
C42 C37 C38 119.4(4) . . ?
C10 C9 C8 121.0(5) . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 Cl3 119.8(4) . . ?
C39 C40 Cl3 120.7(3) . . ?
C28 C23 C24 118.9(4) . . ?
C28 C23 C22 121.3(4) . . ?
C24 C23 C22 119.7(4) . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 Cl6 119.8(3) . . ?
C35 C34 Cl6 119.9(4) . . ?
N2 C29 C30 108.4(3) . . ?
N1 C7 C6 122.0(4) . . ?
N1 C7 C8 119.5(4) . . ?
C6 C7 C8 118.5(4) . . ?
O1 C1 C6 123.2(4) . . ?
O1 C1 C2 116.5(4) . . ?
C6 C1 C2 120.3(4) . . ?
C3 C4 C5 119.1(4) . . ?
C4 C5 C6 122.1(5) . . ?
C1 C6 C5 117.5(4) . . ?
C1 C6 C7 124.2(4) . . ?
C5 C6 C7 118.3(4) . . ?
C17 C18 C19 122.4(4) . . ?
C26 C27 C28 119.0(5) . . ?
C11 C12 C13 120.9(5) . . ?
C23 C28 C27 121.1(5) . . ?
C12 C13 C8 120.0(5) . . ?
C25 C24 C23 120.0(5) . . ?
O2 C15 C14 107.3(4) . . ?
O4 C30 C29 109.5(4) . . ?
C12 C11 C10 120.4(5) . . ?
N1 C14 C15 107.2(4) . . ?
C9 C10 C11 119.6(5) . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 Cl7 120.8(4) . . ?
C36 C35 Cl7 120.5(3) . . ?
C25 C26 C27 120.9(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
O10 C45 1.372(7) . ?
O10 C43 1.408(8) . ?
O11 C49 1.375(10) . ?
O11 C48 1.435(9) . ?
O12 C53 1.367(9) . ?
O12 C52 1.402(10) . ?
C45 C46 1.429(10) . ?
C44 C43 1.450(9) . ?
C47 C48 1.489(12) . ?
C51 C52 1.478(12) . ?
C54 C53 1.540(13) . ?
C49 C50 1.567(14) . ?
Fe1 O7 1.928(3) . ?
Fe1 O2 1.977(3) . ?
Fe1 O6 1.984(3) . ?
Fe1 O5 1.992(3) . ?
Fe1 O8 2.093(3) . ?
Fe1 O4 2.109(3) . ?
Fe2 O1 1.886(3) . ?
Fe2 O3 1.985(3) . ?
Fe2 O2 2.024(3) . ?
Fe2 O8 2.053(3) . ?
Fe2 O9 2.092(3) . ?
Fe2 N1 2.126(4) . ?
Cl5 C33 1.740(4) . ?
Cl1 C42 1.733(4) . ?
Cl7 C35 1.712(5) . ?
Cl2 C41 1.728(5) . ?
Cl3 C40 1.728(5) . ?
Cl4 C39 1.744(4) . ?
Cl6 C34 1.740(5) . ?
Cl8 C36 1.733(4) . ?
O5 C38 1.332(5) . ?
O2 C15 1.413(5) . ?
O8 C32 1.336(5) . ?
O3 C16 1.325(5) . ?
O6 C37 1.341(5) . ?
O7 C31 1.337(5) . ?
N2 C22 1.304(5) . ?
N2 C29 1.489(5) . ?
O4 C30 1.437(5) . ?
N1 C7 1.298(5) . ?
N1 C14 1.489(6) . ?
O1 C1 1.338(5) . ?
C17 C18 1.365(6) . ?
C17 C16 1.407(6) . ?
C39 C38 1.385(6) . ?
C39 C40 1.395(6) . ?
C22 C21 1.465(6) . ?
C22 C23 1.478(6) . ?
C21 C20 1.413(6) . ?
C21 C16 1.422(6) . ?
C41 C40 1.382(6) . ?
C41 C42 1.401(6) . ?
C32 C33 1.366(6) . ?
C32 C31 1.420(6) . ?
C19 C20 1.368(6) . ?
C19 C18 1.382(6) . ?
C36 C31 1.377(6) . ?
C36 C35 1.405(6) . ?
C33 C34 1.388(6) . ?
C38 C37 1.424(6) . ?
C2 C3 1.387(6) . ?
C2 C1 1.399(6) . ?
C42 C37 1.384(6) . ?
C3 C4 1.366(7) . ?
C8 C9 1.377(7) . ?
C8 C13 1.387(7) . ?
C8 C7 1.489(6) . ?
C25 C26 1.366(8) . ?
C25 C24 1.384(7) . ?
C9 C10 1.369(7) . ?
C23 C28 1.373(6) . ?
C23 C24 1.404(7) . ?
C34 C35 1.392(6) . ?
C29 C30 1.505(6) . ?
C7 C6 1.465(6) . ?
C1 C6 1.389(6) . ?
C4 C5 1.374(6) . ?
C5 C6 1.416(6) . ?
C27 C26 1.383(9) . ?
C27 C28 1.390(7) . ?
C12 C11 1.339(8) . ?
C12 C13 1.373(7) . ?
C15 C14 1.510(6) . ?
C11 C10 1.370(7) . ?
