#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313250.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_4313250
loop_
_publ_author_name
'Dana S. Marlin'
'Marilyn M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
 Reaction of (μ-Oxo)diiron(III) Core with CO2 in N-Methylimidazole:
 Formation of Mono(μ-carboxylato)(μ-oxo)diiron(III) Complexes with
 N-Methylimidazole as Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1681
_journal_page_last               1687
_journal_paper_doi               10.1021/ic0206140
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C44 H71 Cl3 Fe2 N16 O17.5'
_chemical_formula_weight         1322.22
_chemical_name_common            '[Fe2(O)(CH3COO)(N-MeIm)8](ClO4)3.2.5THF'
_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                103.499(18)
_cell_angle_beta                 99.757(18)
_cell_angle_gamma                109.673(18)
_cell_formula_units_Z            2
_cell_length_a                   12.363(3)
_cell_length_b                   14.151(4)
_cell_length_c                   19.276(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      4.5
_cell_volume                     2972.3(14)
_computing_cell_refinement       'Siemens P3/PC'
_computing_data_collection       'Siemens P3/PC'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL 6.1 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL 6.1 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13650
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2, Parkin, S., Moezzi, B. and Hope, H. J. Appl. Crystallogr. 28
(1995) 53-56.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         13650
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+5.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                9184
_reflns_number_total             13650
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0206140_5.cif
_cod_data_source_block           mn1224
_cod_original_cell_volume        2972.3(12)
_cod_original_formula_sum        'C44 H71 Cl3 Fe2 N16 O17.50'
_cod_database_code               4313250
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 0.24281(5) 0.98131(4) 0.33702(3) 0.02156(15) Uani 1 1 d . . .
Fe2 Fe 0.19702(5) 1.07767(5) 0.19992(3) 0.02206(15) Uani 1 1 d . . .
O1 O 0.2500(2) 1.0016(2) 0.24911(15) 0.0226(6) Uani 1 1 d . . .
O2 O 0.1448(3) 1.0690(2) 0.36569(15) 0.0267(6) Uani 1 1 d . . .
O3 O 0.1291(3) 1.1455(2) 0.27800(16) 0.0326(7) Uani 1 1 d . . .
N1 N 0.4002(3) 1.1209(3) 0.39776(19) 0.0282(8) Uani 1 1 d . . .
N2 N 0.5224(3) 1.2833(3) 0.4637(2) 0.0322(8) Uani 1 1 d . . .
N3 N 0.2194(3) 0.9522(3) 0.44371(19) 0.0288(8) Uani 1 1 d . . .
N4 N 0.1978(4) 0.9832(3) 0.5566(2) 0.0343(9) Uani 1 1 d . . .
N5 N 0.3558(3) 0.8948(3) 0.33813(19) 0.0271(7) Uani 1 1 d . . .
N6 N 0.4422(4) 0.7893(4) 0.3007(3) 0.0623(15) Uani 1 1 d . . .
N7 N 0.3576(3) 1.2167(3) 0.2444(2) 0.0335(8) Uani 1 1 d . . .
N8 N 0.5464(4) 1.3233(3) 0.2766(3) 0.0583(14) Uani 1 1 d . . .
N9 N 0.2550(3) 1.0244(3) 0.10639(18) 0.0251(7) Uani 1 1 d . . .
N10 N 0.3424(3) 0.9420(3) 0.0394(2) 0.0290(8) Uani 1 1 d . . .
N11 N 0.0207(3) 0.9559(3) 0.14872(19) 0.0257(7) Uani 1 1 d . . .
N12 N -0.1593(3) 0.8458(3) 0.1393(2) 0.0330(8) Uani 1 1 d . . .
N13 N 0.0882(3) 0.8380(3) 0.28502(19) 0.0252(7) Uani 1 1 d . . .
N14 N -0.0362(3) 0.6923(3) 0.1972(2) 0.0325(8) Uani 1 1 d . . .
N17 N 0.1303(3) 1.1743(3) 0.14139(19) 0.0300(8) Uani 1 1 d . . .
N18 N 0.0164(4) 1.2572(3) 0.1124(2) 0.0451(11) Uani 1 1 d . . .
C1 C 0.4115(4) 1.2099(4) 0.4438(2) 0.0330(10) Uani 1 1 d . . .
H1 H 0.3479 1.2211 0.4611 0.040 Uiso 1 1 calc R . .
C2 C 0.5105(5) 1.1395(5) 0.3866(4) 0.074(2) Uani 1 1 d . . .
H2 H 0.5313 1.0901 0.3549 0.088 Uiso 1 1 calc R . .
C3 C 0.5856(5) 1.2391(5) 0.4275(4) 0.067(2) Uani 1 1 d . . .
H3 H 0.6677 1.2718 0.4301 0.081 Uiso 1 1 calc R . .
C4 C 0.5663(5) 1.3913(4) 0.5119(3) 0.0544(15) Uani 1 1 d . . .
H4A H 0.6388 1.4062 0.5498 0.082 Uiso 1 1 calc R . .
H4B H 0.5052 1.4009 0.5359 0.082 Uiso 1 1 calc R . .
H4C H 0.5846 1.4398 0.4826 0.082 Uiso 1 1 calc R . .
C5 C 0.2031(4) 1.0168(4) 0.4979(2) 0.0346(10) Uani 1 1 d . . .
H5 H 0.1957 1.0808 0.4955 0.042 Uiso 1 1 calc R . .
C6 C 0.2221(6) 0.8711(5) 0.4702(3) 0.0558(16) Uani 1 1 d . . .
H6 H 0.2315 0.8102 0.4434 0.067 Uiso 1 1 calc R . .
C7 C 0.2095(6) 0.8896(5) 0.5398(3) 0.0494(14) Uani 1 1 d . . .
H7 H 0.2090 0.8458 0.5705 0.059 Uiso 1 1 calc R . .
C8 C 0.1832(6) 1.0374(5) 0.6269(3) 0.0580(16) Uani 1 1 d . . .
H8A H 0.2155 1.1137 0.6352 0.087 Uiso 1 1 calc R . .
H8B H 0.2261 1.0218 0.6675 0.087 Uiso 1 1 calc R . .
H8C H 0.0983 1.0127 0.6250 0.087 Uiso 1 1 calc R . .
C9 C 0.3619(5) 0.8292(5) 0.2816(3) 0.0628(19) Uani 1 1 d . . .
H9 H 0.3152 0.8114 0.2324 0.075 Uiso 1 1 calc R . .
C10 C 0.4365(6) 0.8969(5) 0.3960(3) 0.0646(19) Uani 1 1 d . . .
H10 H 0.4519 0.9381 0.4459 0.078 Uiso 1 1 calc R . .
C11 C 0.4921(5) 0.8335(4) 0.3742(3) 0.0442(12) Uani 1 1 d . . .
H11 H 0.5532 0.8222 0.4039 0.053 Uiso 1 1 calc R . .
C12 C 0.4758(10) 0.7151(11) 0.2512(6) 0.193(8) Uani 1 1 d . . .
H12A H 0.4352 0.6437 0.2533 0.289 Uiso 1 1 calc R . .
H12B H 0.5623 0.7358 0.2669 0.289 Uiso 1 1 calc R . .
H12C H 0.4524 0.7164 0.2004 0.289 Uiso 1 1 calc R . .
C13 C 0.0652(4) 0.7783(3) 0.2156(2) 0.0270(9) Uani 1 1 d . . .
H13 H 0.1140 0.7944 0.1833 0.032 Uiso 1 1 calc R . .
C14 C -0.0037(4) 0.7877(4) 0.3115(3) 0.0327(10) Uani 1 1 d . . .
H14 H -0.0122 0.8121 0.3598 0.039 Uiso 1 1 calc R . .
C15 C -0.0802(4) 0.6979(4) 0.2580(3) 0.0387(11) Uani 1 1 d . . .
H15 H -0.1512 0.6480 0.2618 0.046 Uiso 1 1 calc R . .
C16 C -0.0869(5) 0.6077(4) 0.1264(3) 0.0471(13) Uani 1 1 d . . .
H16A H -0.1651 0.6045 0.1024 0.071 Uiso 1 1 calc R . .
H16B H -0.0958 0.5402 0.1349 0.071 Uiso 1 1 calc R . .
H16C H -0.0337 0.6218 0.0943 0.071 Uiso 1 1 calc R . .
C17 C 0.4648(5) 1.2247(4) 0.2398(4) 0.0589(18) Uani 1 1 d . . .
H17 H 0.4826 1.1683 0.2139 0.071 Uiso 1 1 calc R . .
C18 C 0.3718(5) 1.3149(4) 0.2863(3) 0.0426(12) Uani 1 1 d . . .
H18 H 0.3097 1.3341 0.2994 0.051 Uiso 1 1 calc R . .
C19 C 0.4882(5) 1.3802(4) 0.3059(3) 0.0489(13) Uani 1 1 d . . .
H19 H 0.5224 1.4526 0.3349 0.059 Uiso 1 1 calc R . .
C20 C 0.6755(5) 1.3593(6) 0.2835(6) 0.116(4) Uani 1 1 d . . .
H20A H 0.7028 1.4248 0.2706 0.174 Uiso 1 1 calc R . .
H20B H 0.6910 1.3048 0.2498 0.174 Uiso 1 1 calc R . .
H20C H 0.7185 1.3721 0.3346 0.174 Uiso 1 1 calc R . .
C21 C 0.0233(4) 1.1770(4) 0.1362(2) 0.0365(11) Uani 1 1 d . . .
H21 H -0.0402 1.1286 0.1478 0.044 Uiso 1 1 calc R . .
C22 C 0.1935(5) 1.2577(4) 0.1200(3) 0.0382(11) Uani 1 1 d . . .
H22 H 0.2742 1.2769 0.1182 0.046 Uiso 1 1 calc R . .
C23 C 0.1226(5) 1.3084(4) 0.1019(3) 0.0452(13) Uani 1 1 d . . .
H23 H 0.1438 1.3684 0.0851 0.054 Uiso 1 1 calc R . .
C24 C -0.0873(6) 1.2851(5) 0.0998(4) 0.070(2) Uani 1 1 d . . .
H24A H -0.0617 1.3618 0.1203 0.105 Uiso 1 1 calc R . .
H24B H -0.1447 1.2498 0.1243 0.105 Uiso 1 1 calc R . .
H24C H -0.1249 1.2626 0.0465 0.105 Uiso 1 1 calc R . .
C25 C 0.3215(4) 0.9682(3) 0.1057(2) 0.0254(8) Uani 1 1 d . . .
H25 H 0.3505 0.9488 0.1468 0.031 Uiso 1 1 calc R . .
C26 C 0.2312(4) 1.0322(4) 0.0358(2) 0.0307(9) Uani 1 1 d . . .
H26 H 0.1843 1.0676 0.0189 0.037 Uiso 1 1 calc R . .
C27 C 0.2844(4) 0.9820(4) -0.0051(2) 0.0318(10) Uani 1 1 d . . .
H27 H 0.2823 0.9755 -0.0556 0.038 Uiso 1 1 calc R . .
C28 C 0.4099(5) 0.8783(4) 0.0185(3) 0.0403(11) Uani 1 1 d . . .
H28A H 0.4721 0.8895 0.0622 0.060 Uiso 1 1 calc R . .
H28B H 0.4469 0.8991 -0.0196 0.060 Uiso 1 1 calc R . .
H28C H 0.3561 0.8035 -0.0010 0.060 Uiso 1 1 calc R . .
C29 C -0.0648(4) 0.9310(4) 0.1825(3) 0.0310(9) Uani 1 1 d . . .
H29 H -0.0592 0.9693 0.2315 0.037 Uiso 1 1 calc R . .
C30 C -0.0237(4) 0.8815(4) 0.0800(2) 0.0331(10) Uani 1 1 d . . .
H30 H 0.0175 0.8784 0.0427 0.040 Uiso 1 1 calc R . .
C31 C -0.1354(4) 0.8127(4) 0.0733(3) 0.0357(10) Uani 1 1 d . . .
H31 H -0.1862 0.7538 0.0314 0.043 Uiso 1 1 calc R . .
C32 C -0.2706(4) 0.7975(4) 0.1587(3) 0.0474(13) Uani 1 1 d . . .
H32A H -0.2525 0.7800 0.2044 0.071 Uiso 1 1 calc R . .
H32B H -0.3237 0.7329 0.1184 0.071 Uiso 1 1 calc R . .
H32C H -0.3099 0.8473 0.1661 0.071 Uiso 1 1 calc R . .
C33 C 0.1181(4) 1.1333(3) 0.3390(2) 0.0252(8) Uani 1 1 d . . .
C34 C 0.0669(6) 1.2015(5) 0.3823(3) 0.0508(14) Uani 1 1 d . . .
H34A H 0.0512 1.1787 0.4251 0.076 Uiso 1 1 calc R . .
H34B H -0.0078 1.1950 0.3506 0.076 Uiso 1 1 calc R . .
H34C H 0.1238 1.2753 0.3994 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.68577(11) 1.07667(11) 0.21912(7) 0.0423(3) Uani 1 1 d D . .
O4 O 0.7303(5) 1.1521(4) 0.2914(2) 0.0786(15) Uani 1 1 d D . .
O5 O 0.7797(4) 1.0502(4) 0.1992(3) 0.0670(13) Uani 1 1 d D . .
O6 O 0.5939(4) 0.9858(4) 0.2205(3) 0.0919(17) Uani 1 1 d D . .
O7 O 0.6395(4) 1.1196(4) 0.1666(2) 0.0598(11) Uani 1 1 d D . .
Cl2 Cl 0.2370(3) 0.6438(3) 0.0751(2) 0.0512(7) Uani 0.70 1 d PD A 1
O8 O 0.1876(15) 0.7206(8) 0.0831(8) 0.088(5) Uani 0.70 1 d PD A 1
O9 O 0.1935(10) 0.5779(9) 0.1188(5) 0.100(6) Uani 0.70 1 d PD A 1
O10 O 0.2146(12) 0.5917(12) 0.0021(6) 0.119(5) Uani 0.70 1 d PD A 1
O11 O 0.3638(6) 0.6973(7) 0.1037(6) 0.106(3) Uani 0.70 1 d PD A 1
Cl2B Cl 0.1899(6) 0.6244(7) 0.0580(4) 0.0483(18) Uani 0.30 1 d PD B 2
O8B O 0.212(3) 0.7331(13) 0.0905(13) 0.056(8) Uani 0.30 1 d PD B 2
O9B O 0.194(3) 0.578(3) 0.1156(18) 0.23(4) Uani 0.30 1 d PD B 2
O10B O 0.0759(11) 0.5722(14) 0.0126(9) 0.092(6) Uani 0.30 1 d PD B 2
O11B O 0.275(2) 0.618(2) 0.0202(18) 0.130(17) Uani 0.30 1 d PD B 2
Cl3 Cl 0.26216(11) 1.33451(9) 0.59443(7) 0.0397(3) Uani 1 1 d . . .
O12 O 0.2403(9) 1.4050(6) 0.6434(6) 0.077(3) Uani 0.50 1 d P C 1
O13 O 0.3039(8) 1.4074(6) 0.5599(4) 0.057(2) Uani 0.50 1 d P C 1
O14 O 0.1558(6) 1.2388(5) 0.5610(4) 0.0403(16) Uani 0.50 1 d P C 1
O15 O 0.3623(9) 1.3050(8) 0.6069(5) 0.071(3) Uiso 0.50 1 d P C 1
O12B O 0.3071 1.3876 0.6760 0.047 Uiso 0.50 1 d P C 2
O13B O 0.2924 1.2494 0.5814 0.102 Uiso 0.50 1 d P C 2
O14B O 0.1360 1.3017 0.5808 0.093 Uiso 0.50 1 d P C 2
O15B O 0.2859 1.3766 0.5315 0.060 Uiso 0.50 1 d P C 2
O17 O 0.8486(9) 1.5623(8) 0.6817(5) 0.168(3) Uiso 1 1 d . . .
C35A C 0.7687(13) 1.4721(11) 0.7088(8) 0.069(4) Uiso 0.50 1 d P D 1
C35B C 0.8148(13) 1.4495(12) 0.6552(8) 0.068(4) Uiso 0.50 1 d P D 2
C36 C 0.8777(12) 1.4296(11) 0.7141(7) 0.144(4) Uiso 1 1 d . . .
C37 C 0.9928(13) 1.5014(11) 0.7185(8) 0.150(5) Uiso 1 1 d . D .
C38 C 0.9823(11) 1.5889(10) 0.6931(6) 0.126(4) Uiso 1 1 d . D .
O16 O 0.3906(3) 1.3711(3) 0.0299(3) 0.0657(12) Uani 1 1 d . . .
C39 C 0.4387(7) 1.4705(5) 0.0884(5) 0.087(3) Uani 1 1 d . . .
H39A H 0.3920 1.4678 0.1254 0.105 Uiso 1 1 calc R . .
H39B H 0.4373 1.5284 0.0682 0.105 Uiso 1 1 calc R . .
C40 C 0.5612(8) 1.4867(7) 0.1220(6) 0.118(4) Uani 1 1 d . . .
H40A H 0.5812 1.5171 0.1766 0.142 Uiso 1 1 calc R . .
H40B H 0.6174 1.5363 0.1033 0.142 Uiso 1 1 calc R . .
C41 C 0.5711(8) 1.3832(9) 0.1024(5) 0.110(3) Uani 1 1 d . . .
H41A H 0.6491 1.3902 0.0928 0.132 Uiso 1 1 calc R . .
H41B H 0.5612 1.3507 0.1424 0.132 Uiso 1 1 calc R . .
C42 C 0.4732(6) 1.3209(6) 0.0350(5) 0.078(2) Uani 1 1 d . . .
H42A H 0.5048 1.3161 -0.0090 0.094 Uiso 1 1 calc R . .
H42B H 0.4325 1.2485 0.0368 0.094 Uiso 1 1 calc R . .
O18 O 0.8822(9) 1.3929(9) 0.4961(6) 0.088(3) Uani 0.50 1 d P . .
C43 C 1.0211(11) 1.5510(13) 0.5098(8) 0.071(4) Uani 0.50 1 d P . .
C44 C 0.9095(8) 1.5030(8) 0.4840(5) 0.102(3) Uani 1 1 d . . .
C45 C 0.9715(15) 1.3782(12) 0.5107(9) 0.070(4) 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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O2 97.96(12) . . ?
O1 Fe1 N13 91.17(13) . . ?
O2 Fe1 N13 93.38(13) . . ?
O1 Fe1 N5 96.66(13) . . ?
O2 Fe1 N5 164.67(12) . . ?
N13 Fe1 N5 90.90(14) . . ?
O1 Fe1 N1 93.66(13) . . ?
O2 Fe1 N1 87.46(13) . . ?
N13 Fe1 N1 174.94(13) . . ?
N5 Fe1 N1 87.04(14) . . ?
O1 Fe1 N3 175.85(13) . . ?
O2 Fe1 N3 79.52(12) . . ?
N13 Fe1 N3 85.70(13) . . ?
N5 Fe1 N3 86.14(13) . . ?
N1 Fe1 N3 89.55(14) . . ?
O1 Fe2 O3 98.43(12) . . ?
O1 Fe2 N9 93.05(12) . . ?
O3 Fe2 N9 168.51(12) . . ?
O1 Fe2 N7 95.28(14) . . ?
O3 Fe2 N7 87.91(15) . . ?
N9 Fe2 N7 91.22(15) . . ?
O1 Fe2 N11 94.83(13) . . ?
O3 Fe2 N11 88.04(14) . . ?
N9 Fe2 N11 90.83(13) . . ?
N7 Fe2 N11 169.56(13) . . ?
O1 Fe2 N17 178.56(13) . . ?
O3 Fe2 N17 80.14(12) . . ?
N9 Fe2 N17 88.37(13) . . ?
N7 Fe2 N17 84.44(14) . . ?
N11 Fe2 N17 85.39(13) . . ?
Fe1 O1 Fe2 133.09(16) . . ?
C33 O2 Fe1 131.6(3) . . ?
C33 O3 Fe2 132.0(3) . . ?
C1 N1 C2 104.6(4) . . ?
C1 N1 Fe1 130.0(3) . . ?
C2 N1 Fe1 124.7(3) . . ?
C1 N2 C3 106.5(4) . . ?
C1 N2 C4 127.5(4) . . ?
C3 N2 C4 126.0(4) . . ?
C5 N3 C6 103.8(4) . . ?
C5 N3 Fe1 124.8(3) . . ?
C6 N3 Fe1 131.3(3) . . ?
C5 N4 C7 107.2(4) . . ?
C5 N4 C8 126.7(4) . . ?
C7 N4 C8 126.0(4) . . ?
C9 N5 C10 104.6(4) . . ?
C9 N5 Fe1 126.3(3) . . ?
C10 N5 Fe1 129.1(3) . . ?
C9 N6 C11 107.7(4) . . ?
C9 N6 C12 127.1(6) . . ?
C11 N6 C12 125.2(6) . . ?
C17 N7 C18 105.5(4) . . ?
C17 N7 Fe2 126.9(3) . . ?
C18 N7 Fe2 127.6(3) . . ?
C19 N8 C17 107.2(5) . . ?
C19 N8 C20 127.4(5) . . ?
C17 N8 C20 125.4(5) . . ?
C25 N9 C26 105.4(3) . . ?
C25 N9 Fe2 123.0(3) . . ?
C26 N9 Fe2 131.5(3) . . ?
C25 N10 C27 107.2(4) . . ?
C25 N10 C28 125.8(4) . . ?
C27 N10 C28 127.0(4) . . ?
C29 N11 C30 105.2(4) . . ?
C29 N11 Fe2 125.1(3) . . ?
C30 N11 Fe2 129.3(3) . . ?
C29 N12 C31 107.8(4) . . ?
C29 N12 C32 126.0(4) . . ?
C31 N12 C32 126.2(4) . . ?
C13 N13 C14 106.1(4) . . ?
C13 N13 Fe1 123.0(3) . . ?
C14 N13 Fe1 130.9(3) . . ?
C13 N14 C15 106.9(4) . . ?
C13 N14 C16 126.0(4) . . ?
C15 N14 C16 127.0(4) . . ?
C21 N17 C22 105.3(4) . . ?
C21 N17 Fe2 123.9(3) . . ?
C22 N17 Fe2 129.1(3) . . ?
C21 N18 C23 107.9(4) . . ?
C21 N18 C24 126.7(5) . . ?
C23 N18 C24 125.4(5) . . ?
N1 C1 N2 112.4(4) . . ?
C3 C2 N1 109.4(5) . . ?
N2 C3 C2 107.1(5) . . ?
N3 C5 N4 112.7(4) . . ?
C7 C6 N3 110.6(5) . . ?
N4 C7 C6 105.7(4) . . ?
N5 C9 N6 111.7(5) . . ?
C11 C10 N5 111.4(5) . . ?
C10 C11 N6 104.7(4) . . ?
N13 C13 N14 110.9(4) . . ?
C15 C14 N13 109.0(4) . . ?
C14 C15 N14 107.1(4) . . ?
N7 C17 N8 111.1(5) . . ?
C19 C18 N7 109.2(5) . . ?
N8 C19 C18 107.0(5) . . ?
N17 C21 N18 110.9(5) . . ?
C23 C22 N17 109.3(5) . . ?
N18 C23 C22 106.7(4) . . ?
N9 C25 N10 111.0(4) . . ?
C27 C26 N9 109.4(4) . . ?
C26 C27 N10 106.9(4) . . ?
N11 C29 N12 111.5(4) . . ?
C31 C30 N11 109.8(4) . . ?
C30 C31 N12 105.7(4) . . ?
O3 C33 O2 125.7(4) . . ?
O3 C33 C34 116.0(4) . . ?
O2 C33 C34 118.3(4) . . ?
O6 Cl1 O5 109.9(3) . . ?
O6 Cl1 O4 108.5(4) . . ?
O5 Cl1 O4 109.2(3) . . ?
O6 Cl1 O7 109.5(3) . . ?
O5 Cl1 O7 109.7(3) . . ?
O4 Cl1 O7 110.0(3) . . ?
O10 Cl2 O8 110.1(9) . . ?
O10 Cl2 O11 106.9(7) . . ?
O8 Cl2 O11 107.9(8) . . ?
O10 Cl2 O9 114.8(8) . . ?
O8 Cl2 O9 108.2(8) . . ?
O11 Cl2 O9 108.7(6) . . ?
O10B Cl2B O11B 112.1(15) . . ?
O10B Cl2B O9B 105.6(16) . . ?
O11B Cl2B O9B 112.5(18) . . ?
O10B Cl2B O8B 109.8(14) . . ?
O11B Cl2B O8B 108.7(14) . . ?
O9B Cl2B O8B 107.9(16) . . ?
O12 Cl3 O13B 146.9(5) . . ?
O12 Cl3 O13 90.1(6) . . ?
O13B Cl3 O13 117.9(4) . . ?
O12 Cl3 O14B 71.9(5) . . ?
O13B Cl3 O14B 110.64(8) . . ?
O13 Cl3 O14B 109.5(4) . . ?
O12 Cl3 O15 126.0(6) . . ?
O13B Cl3 O15 37.8(4) . . ?
O13 Cl3 O15 99.3(6) . . ?
O14B Cl3 O15 146.5(4) . . ?
O12 Cl3 O14 109.8(5) . . ?
O13B Cl3 O14 70.3(3) . . ?
O13 Cl3 O14 124.1(4) . . ?
O14B Cl3 O14 41.1(3) . . ?
O15 Cl3 O14 107.9(5) . . ?
O12 Cl3 O12B 44.6(5) . . ?
O13B Cl3 O12B 105.85(8) . . ?
O13 Cl3 O12B 108.6(3) . . ?
O14B Cl3 O12B 103.32(8) . . ?
O15 Cl3 O12B 82.6(4) . . ?
O14 Cl3 O12B 122.4(3) . . ?
O12 Cl3 O15B 108.2(4) . . ?
O13B Cl3 O15B 103.46(8) . . ?
O13 Cl3 O15B 22.1(3) . . ?
O14B Cl3 O15B 102.42(8) . . ?
O15 Cl3 O15B 97.8(4) . . ?
O14 Cl3 O15B 104.6(3) . . ?
O12B Cl3 O15B 130.51(8) . . ?
C35B O17 C38 94.6(10) . . ?
C35B O17 C35A 50.1(8) . . ?
C38 O17 C35A 121.1(10) . . ?
O17 C35A C36 87.1(9) . . ?
C36 C35B O17 103.1(12) . . ?
C35B C36 C37 96.8(12) . . ?
C35B C36 C35A 49.2(9) . . ?
C37 C36 C35A 117.7(12) . . ?
C36 C37 C38 109.5(12) . . ?
C37 C38 O17 100.4(10) . . ?
C42 O16 C39 109.0(5) . . ?
O16 C39 C40 105.6(6) . . ?
C39 C40 C41 108.0(7) . . ?
C42 C41 C40 103.5(8) . . ?
O16 C42 C41 108.8(6) . . ?
C45 O18 C43 56.2(10) . 2_786 ?
C45 O18 C44 110.8(10) . . ?
C43 O18 C44 55.6(9) 2_786 . ?
C45 C43 O18 60.0(12) 2_786 2_786 ?
C45 C43 C44 96.1(14) 2_786 . ?
O18 C43 C44 149.5(15) 2_786 . ?
C45 C43 C43 144(2) 2_786 2_786 ?
O18 C43 C43 124.8(18) 2_786 2_786 ?
C44 C43 C43 63.1(11) . 2_786 ?
C45 C43 C44 133.2(14) 2_786 2_786 ?
O18 C43 C44 74.8(10) 2_786 2_786 ?
C44 C43 C44 120.4(13) . 2_786 ?
C43 C43 C44 57.4(11) 2_786 2_786 ?
C43 C44 C43 59.6(13) . 2_786 ?
C43 C44 O18 104.3(10) . . ?
C43 C44 O18 49.6(8) 2_786 . ?
C43 C44 C45 39.4(9) . 2_786 ?
C43 C44 C45 94.6(10) 2_786 2_786 ?
O18 C44 C45 143.1(7) . 2_786 ?
C43 C45 O18 63.8(10) 2_786 . ?
C43 C45 C44 44.5(9) 2_786 2_786 ?
O18 C45 C44 105.9(10) . 2_786 ?
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 O1 1.795(3) . ?
Fe1 O2 2.057(3) . ?
Fe1 N13 2.136(4) . ?
Fe1 N5 2.146(4) . ?
Fe1 N1 2.149(4) . ?
Fe1 N3 2.236(3) . ?
Fe2 O1 1.797(3) . ?
Fe2 O3 2.047(3) . ?
Fe2 N9 2.121(3) . ?
Fe2 N7 2.134(4) . ?
Fe2 N11 2.155(4) . ?
Fe2 N17 2.233(3) . ?
O2 C33 1.251(5) . ?
O3 C33 1.250(5) . ?
N1 C1 1.308(6) . ?
N1 C2 1.364(6) . ?
N2 C1 1.335(6) . ?
N2 C3 1.340(7) . ?
N2 C4 1.450(6) . ?
N3 C5 1.311(6) . ?
N3 C6 1.369(6) . ?
N4 C5 1.329(5) . ?
N4 C7 1.351(6) . ?
N4 C8 1.466(6) . ?
N5 C9 1.287(6) . ?
N5 C10 1.352(6) . ?
N6 C9 1.338(7) . ?
N6 C11 1.344(7) . ?
N6 C12 1.465(8) . ?
N7 C17 1.312(7) . ?
N7 C18 1.370(6) . ?
N8 C19 1.341(7) . ?
N8 C17 1.348(6) . ?
N8 C20 1.474(8) . ?
N9 C25 1.322(5) . ?
N9 C26 1.380(5) . ?
N10 C25 1.339(5) . ?
N10 C27 1.364(6) . ?
N10 C28 1.457(6) . ?
N11 C29 1.325(5) . ?
N11 C30 1.370(5) . ?
N12 C29 1.329(6) . ?
N12 C31 1.368(6) . ?
N12 C32 1.470(6) . ?
N13 C13 1.330(5) . ?
N13 C14 1.371(5) . ?
N14 C13 1.341(5) . ?
N14 C15 1.371(6) . ?
N14 C16 1.459(6) . ?
N17 C21 1.325(6) . ?
N17 C22 1.375(6) . ?
N18 C21 1.342(6) . ?
N18 C23 1.344(7) . ?
N18 C24 1.463(7) . ?
C2 C3 1.350(8) . ?
C6 C7 1.351(7) . ?
C10 C11 1.337(7) . ?
C14 C15 1.350(7) . ?
C18 C19 1.351(7) . ?
C22 C23 1.357(7) . ?
C26 C27 1.337(6) . ?
C30 C31 1.358(6) . ?
C33 C34 1.498(6) . ?
Cl1 O6 1.409(5) . ?
Cl1 O5 1.418(4) . ?
Cl1 O4 1.426(4) . ?
Cl1 O7 1.430(4) . ?
Cl2 O10 1.359(9) . ?
Cl2 O8 1.407(9) . ?
Cl2 O11 1.432(8) . ?
Cl2 O9 1.433(8) . ?
Cl2B O10B 1.369(12) . ?
Cl2B O11B 1.388(14) . ?
Cl2B O9B 1.415(14) . ?
Cl2B O8B 1.428(13) . ?
Cl3 O12 1.337(8) . ?
Cl3 O13B 1.3590(11) . ?
Cl3 O13 1.361(7) . ?
Cl3 O14B 1.4261(13) . ?
Cl3 O15 1.435(10) . ?
Cl3 O14 1.444(6) . ?
Cl3 O12B 1.4889(14) . ?
Cl3 O15B 1.5003(13) . ?
O17 C35B 1.443(16) . ?
O17 C38 1.530(14) . ?
O17 C35A 1.586(17) . ?
C35A C36 1.648(18) . ?
C35B C36 1.404(18) . ?
C36 C37 1.418(16) . ?
C37 C38 1.470(16) . ?
O16 C42 1.429(8) . ?
O16 C39 1.439(8) . ?
C39 C40 1.460(11) . ?
C40 C41 1.476(13) . ?
C41 C42 1.464(11) . ?
O18 C45 1.191(16) . ?
O18 C43 1.233(16) 2_786 ?
O18 C44 1.562(15) . ?
C43 C45 1.143(18) 2_786 ?
C43 O18 1.233(16) 2_786 ?
C43 C44 1.262(14) . ?
C43 C43 1.29(3) 2_786 ?
C43 C44 1.335(16) 2_786 ?
C44 C43 1.335(16) 2_786 ?
C44 C45 1.791(19) 2_786 ?
C45 C43 1.143(18) 2_786 ?
C45 C44 1.791(19) 2_786 ?
