#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318685.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_4318685
loop_
_publ_author_name
'Apurba K. Patra'
'Marilyn M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
 Spontaneous Reduction of a Low-Spin Fe(III) Complex of a Neutral
 Pentadentate N5 Schiff Base Ligand to the Corresponding Fe(II) Species in
 Acetonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5403
_journal_page_last               5409
_journal_paper_doi               10.1021/ic020373w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C43.6 H50.8 Cl4 Fe2 N10 O19'
_chemical_formula_weight         1272.44
_chemical_name_common
'[(SBPy3)FeOFe(SBPy3)](ClO4)4^.^1.2acetone^.^0.8H2O'
_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                94.408(15)
_cell_angle_beta                 95.638(17)
_cell_angle_gamma                115.82(2)
_cell_formula_units_Z            2
_cell_length_a                   12.543(5)
_cell_length_b                   13.258(6)
_cell_length_c                   19.381(8)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     2861(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31042
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1309
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.776
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13035
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1335P)²+15.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                8510
_reflns_number_total             13035
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic020373w_3.cif
_cod_data_source_block           mn1356
_cod_original_formula_sum        'C43.60 H50.80 Cl4 Fe2 N10 O19'
_cod_database_code               4318685
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 0.87909(7) 0.79539(7) 0.73576(4) 0.0152(2) Uani 1 1 d . . .
Fe2 Fe 0.98732(7) 0.58449(6) 0.73704(4) 0.0150(2) Uani 1 1 d . . .
O1 O 0.9299(4) 0.6879(3) 0.73286(19) 0.0185(8) Uani 1 1 d . . .
N1 N 0.9885(4) 0.9037(4) 0.6688(2) 0.0195(10) Uani 1 1 d . . .
N2 N 0.8192(4) 0.9228(4) 0.7266(2) 0.0172(9) Uani 1 1 d . . .
N3 N 0.7492(5) 0.7586(4) 0.8116(3) 0.0213(10) Uani 1 1 d . . .
N4 N 0.9864(5) 0.8834(4) 0.8341(3) 0.0237(11) Uani 1 1 d . . .
N5 N 0.7111(4) 0.6950(4) 0.6710(2) 0.0178(10) Uani 1 1 d . . .
N6 N 0.8456(4) 0.4435(4) 0.6711(2) 0.0161(9) Uani 1 1 d . . .
N7 N 1.0470(4) 0.4556(4) 0.7293(2) 0.0178(10) Uani 1 1 d . . .
N8 N 1.1524(5) 0.6565(4) 0.8149(2) 0.0210(10) Uani 1 1 d . . .
N9 N 1.1252(4) 0.6590(4) 0.6748(3) 0.0176(10) Uani 1 1 d . . .
N10 N 0.9264(5) 0.5381(4) 0.8347(2) 0.0219(11) Uani 1 1 d . . .
C1 C 1.0710(6) 0.8876(6) 0.6369(4) 0.0304(15) Uani 1 1 d . . .
H1 H 1.0851 0.8246 0.6456 0.036 Uiso 1 1 calc R . .
C2 C 1.1362(7) 0.9584(7) 0.5922(4) 0.0404(19) Uani 1 1 d . . .
H2 H 1.1934 0.9441 0.5699 0.048 Uiso 1 1 calc R . .
C3 C 1.1164(7) 1.0506(6) 0.5805(4) 0.0346(16) Uani 1 1 d . . .
H3 H 1.1595 1.1006 0.5497 0.041 Uiso 1 1 calc R . .
C4 C 1.0329(6) 1.0696(5) 0.6145(3) 0.0249(13) Uani 1 1 d . . .
H4 H 1.0189 1.1332 0.6077 0.030 Uiso 1 1 calc R . .
C5 C 0.9720(5) 0.9958(5) 0.6573(3) 0.0189(11) Uani 1 1 d . . .
C6 C 0.8739(5) 1.0019(5) 0.6914(3) 0.0181(11) Uani 1 1 d . . .
H6 H 0.8529 1.0621 0.6870 0.022 Uiso 1 1 calc R . .
C7 C 0.7154(6) 0.9112(5) 0.7594(3) 0.0231(12) Uani 1 1 d . . .
H7A H 0.6405 0.8630 0.7272 0.028 Uiso 1 1 calc R . .
H7B H 0.7179 0.9861 0.7716 0.028 Uiso 1 1 calc R . .
C8 C 0.7214(6) 0.8566(5) 0.8252(3) 0.0261(13) Uani 1 1 d . . .
H8A H 0.7838 0.9137 0.8617 0.031 Uiso 1 1 calc R . .
H8B H 0.6437 0.8303 0.8430 0.031 Uiso 1 1 calc R . .
C9 C 0.8109(6) 0.7471(5) 0.8776(3) 0.0270(14) Uani 1 1 d . . .
H9A H 0.8114 0.6724 0.8739 0.032 Uiso 1 1 calc R . .
H9B H 0.7679 0.7524 0.9169 0.032 Uiso 1 1 calc R . .
C10 C 0.9373(6) 0.8397(5) 0.8912(3) 0.0250(13) Uani 1 1 d . . .
C11 C 1.0038(8) 0.8797(6) 0.9579(3) 0.0387(18) Uani 1 1 d . . .
H11 H 0.9696 0.8496 0.9978 0.046 Uiso 1 1 calc R . .
C12 C 1.1191(8) 0.9627(7) 0.9651(4) 0.043(2) Uani 1 1 d . . .
H12 H 1.1653 0.9899 1.0103 0.051 Uiso 1 1 calc R . .
C13 C 1.1688(7) 1.0072(6) 0.9083(4) 0.0395(18) Uani 1 1 d . . .
H13 H 1.2488 1.0649 0.9133 0.047 Uiso 1 1 calc R . .
C14 C 1.0981(6) 0.9651(5) 0.8424(3) 0.0275(14) Uani 1 1 d . . .
H14 H 1.1310 0.9959 0.8024 0.033 Uiso 1 1 calc R . .
C15 C 0.6414(6) 0.6525(5) 0.7817(3) 0.0287(14) Uani 1 1 d . . .
H15A H 0.5718 0.6496 0.8031 0.034 Uiso 1 1 calc R . .
H15B H 0.6543 0.5868 0.7932 0.034 Uiso 1 1 calc R . .
C16 C 0.6149(5) 0.6450(5) 0.7042(3) 0.0244(13) Uani 1 1 d . . .
C17 C 0.5007(6) 0.5877(6) 0.6657(4) 0.0337(16) Uani 1 1 d . . .
H17 H 0.4331 0.5529 0.6890 0.040 Uiso 1 1 calc R . .
C18 C 0.4861(7) 0.5814(6) 0.5938(4) 0.0390(17) Uani 1 1 d . . .
H18 H 0.4084 0.5425 0.5673 0.047 Uiso 1 1 calc R . .
C19 C 0.5850(6) 0.6318(5) 0.5606(4) 0.0294(14) Uani 1 1 d . . .
H19 H 0.5766 0.6267 0.5110 0.035 Uiso 1 1 calc R . .
C20 C 0.6963(6) 0.6897(5) 0.6006(3) 0.0222(12) Uani 1 1 d . . .
H20 H 0.7644 0.7268 0.5780 0.027 Uiso 1 1 calc R . .
C21 C 0.7420(5) 0.4401(5) 0.6432(3) 0.0212(12) Uani 1 1 d . . .
H21 H 0.7303 0.5061 0.6499 0.025 Uiso 1 1 calc R . .
C22 C 0.6505(6) 0.3420(5) 0.6043(4) 0.0286(14) Uani 1 1 d . . .
H22 H 0.5773 0.3413 0.5854 0.034 Uiso 1 1 calc R . .
C23 C 0.6676(6) 0.2467(5) 0.5939(3) 0.0261(13) Uani 1 1 d . . .
H23 H 0.6064 0.1792 0.5678 0.031 Uiso 1 1 calc R . .
C24 C 0.7753(6) 0.2506(5) 0.6218(3) 0.0237(12) Uani 1 1 d . . .
H24 H 0.7895 0.1861 0.6143 0.028 Uiso 1 1 calc R . .
C25 C 0.8618(5) 0.3486(5) 0.6606(3) 0.0172(11) Uani 1 1 d . . .
C26 C 0.9781(5) 0.3609(5) 0.6929(3) 0.0194(11) Uani 1 1 d . . .
H26 H 1.0009 0.3016 0.6870 0.023 Uiso 1 1 calc R . .
C27 C 1.1677(5) 0.4850(5) 0.7628(3) 0.0217(12) Uani 1 1 d . . .
H27A H 1.2269 0.5227 0.7315 0.026 Uiso 1 1 calc R . .
H27B H 1.1746 0.4165 0.7744 0.026 Uiso 1 1 calc R . .
C28 C 1.1890(6) 0.5653(5) 0.8294(3) 0.0244(13) Uani 1 1 d . . .
H28A H 1.1426 0.5218 0.8645 0.029 Uiso 1 1 calc R . .
H28B H 1.2749 0.6005 0.8492 0.029 Uiso 1 1 calc R . .
C29 C 1.2448(6) 0.7517(5) 0.7874(3) 0.0268(13) Uani 1 1 d . . .
H29A H 1.3251 0.7650 0.8097 0.032 Uiso 1 1 calc R . .
H29B H 1.2353 0.8210 0.7992 0.032 Uiso 1 1 calc R . .
C30 C 1.2349(5) 0.7272(5) 0.7091(3) 0.0216(12) Uani 1 1 d . . .
C31 C 1.3329(6) 0.7781(6) 0.6735(4) 0.0301(14) Uani 1 1 d . . .
H31 H 1.4105 0.8260 0.6982 0.036 Uiso 1 1 calc R . .
C32 C 1.3136(6) 0.7565(7) 0.6009(4) 0.0368(17) Uani 1 1 d . . .
H32 H 1.3783 0.7898 0.5752 0.044 Uiso 1 1 calc R . .
C33 C 1.2016(6) 0.6875(6) 0.5666(4) 0.0293(14) Uani 1 1 d . . .
H33 H 1.1876 0.6735 0.5169 0.035 Uiso 1 1 calc R . .
C34 C 1.1080(5) 0.6377(5) 0.6045(3) 0.0209(12) Uani 1 1 d . . .
H34 H 1.0305 0.5878 0.5805 0.025 Uiso 1 1 calc R . .
C35 C 1.1182(6) 0.6926(5) 0.8809(3) 0.0265(13) Uani 1 1 d . . .
H35A H 1.1796 0.7043 0.9209 0.032 Uiso 1 1 calc R . .
H35B H 1.1145 0.7652 0.8775 0.032 Uiso 1 1 calc R . .
C36 C 0.9998(6) 0.6052(5) 0.8927(3) 0.0261(14) Uani 1 1 d . . .
C37 C 0.9636(7) 0.5945(6) 0.9580(3) 0.0347(16) Uani 1 1 d . . .
H37 H 1.0165 0.6422 0.9981 0.042 Uiso 1 1 calc R . .
C38 C 0.8517(8) 0.5153(7) 0.9648(4) 0.0425(19) Uani 1 1 d . . .
H38 H 0.8260 0.5086 1.0094 0.051 Uiso 1 1 calc R . .
C39 C 0.7752(8) 0.4441(7) 0.9058(4) 0.0403(18) Uani 1 1 d . . .
H39 H 0.6974 0.3878 0.9094 0.048 Uiso 1 1 calc R . .
C40 C 0.8167(6) 0.4584(6) 0.8410(3) 0.0296(14) Uani 1 1 d . . .
H40 H 0.7660 0.4103 0.8003 0.035 Uiso 1 1 calc R . .
Cl1A Cl 0.0324(3) 0.78697(17) 0.16232(10) 0.0454(8) Uani 0.857(6) 1 d PD A 1
O2A O -0.0493(6) 0.7963(5) 0.2077(3) 0.0384(15) Uani 0.857(6) 1 d PD A 1
O3A O 0.0656(12) 0.8787(8) 0.1219(6) 0.057(4) Uani 0.857(6) 1 d PD A 1
O4A O 0.1408(8) 0.7948(6) 0.2058(3) 0.0413(17) Uani 0.857(6) 1 d PD A 1
O5A O -0.0220(12) 0.6798(8) 0.1181(7) 0.071(5) Uani 0.857(6) 1 d PD A 1
Cl1B Cl 0.0991(11) 0.7848(10) 0.1371(7) 0.034(4) Uiso 0.143(6) 1 d PD A 2
O2B O 0.173(4) 0.797(4) 0.0824(19) 0.058(12) Uiso 0.143(6) 1 d PD A 2
O3B O 0.065(6) 0.875(5) 0.136(4) 0.05(2) Uiso 0.143(6) 1 d PD A 2
O4B O 0.173(7) 0.796(8) 0.201(3) 0.16(6) Uiso 0.143(6) 1 d PD A 2
O5B O -0.001(4) 0.680(4) 0.128(4) 0.032(14) Uiso 0.143(6) 1 d PD A 2
Cl2A Cl 0.5128(3) 0.2433(4) 0.04311(19) 0.0399(12) Uiso 0.540(10) 1 d PD B 1
O6A O 0.3865(10) 0.2023(11) 0.0124(6) 0.048(3) Uiso 0.540(10) 1 d PD B 1
O7A O 0.5146(12) 0.3434(11) 0.0953(7) 0.066(4) Uiso 0.540(10) 1 d PD B 1
O8A O 0.6079(12) 0.3018(11) 0.0096(7) 0.058(3) Uiso 0.540(10) 1 d PD B 1
O9A O 0.5356(15) 0.1821(14) 0.0841(9) 0.096(5) Uiso 0.540(10) 1 d PD B 1
Cl2B Cl 0.4986(4) 0.2824(5) 0.0426(2) 0.0441(14) Uiso 0.460(10) 1 d PD B 2
O6B O 0.4073(19) 0.1749(17) 0.0043(12) 0.097(8) Uiso 0.460(10) 1 d PD B 2
O7B O 0.5268(12) 0.2801(12) 0.1134(6) 0.052(4) Uiso 0.460(10) 1 d PD B 2
O8B O 0.5711(17) 0.3197(16) -0.0071(9) 0.078(5) Uiso 0.460(10) 1 d PD B 2
O9B O 0.453(4) 0.372(3) 0.047(2) 0.27(2) Uiso 0.460(10) 1 d PD B 2
Cl3 Cl -0.13687(13) 0.62902(12) 0.45719(7) 0.0216(3) Uani 1 1 d D . .
O10 O -0.1820(5) 0.5543(4) 0.5078(3) 0.0391(12) Uani 1 1 d D C .
O11A O -0.2075(12) 0.591(2) 0.3914(6) 0.080(6) Uani 0.70(3) 1 d PD C 1
O12A O -0.0191(7) 0.6362(15) 0.4506(4) 0.044(3) Uani 0.70(3) 1 d PD C 1
O13A O -0.117(2) 0.7394(8) 0.4862(9) 0.085(8) Uani 0.70(3) 1 d PD C 1
O11B O -0.203(2) 0.5550(18) 0.3900(12) 0.021(5) Uiso 0.30(3) 1 d PD C 2
O12B O -0.0171(15) 0.6868(19) 0.4531(10) 0.027(5) Uiso 0.30(3) 1 d PD C 2
O13B O -0.1892(19) 0.7072(17) 0.4640(8) 0.023(5) Uiso 0.30(3) 1 d PD C 2
Cl4 Cl 0.64199(13) 0.93903(13) 0.54231(8) 0.0256(3) Uani 1 1 d . . .
O14 O 0.6429(5) 1.0255(4) 0.5016(3) 0.0452(13) Uani 1 1 d . . .
O15 O 0.6064(5) 0.9554(6) 0.6088(3) 0.0560(17) Uani 1 1 d . . .
O16 O 0.7610(5) 0.9495(6) 0.5539(3) 0.0538(17) Uani 1 1 d . . .
O17 O 0.5619(6) 0.8315(4) 0.5051(3) 0.0580(17) Uani 1 1 d . . .
O18 O 0.5379(8) 0.3786(8) 0.7675(5) 0.045(2) Uiso 0.60 1 d PD D 1
C42 C 0.4311(11) 0.3354(12) 0.7758(7) 0.045(3) Uiso 0.60 1 d PD D 1
C41 C 0.3340(14) 0.2764(14) 0.7128(8) 0.057(4) Uiso 0.60 1 d PD D 1
H41A H 0.3712 0.2736 0.6709 0.085 Uiso 0.60 1 calc PR D 1
H41B H 0.2868 0.3184 0.7060 0.085 Uiso 0.60 1 calc PR D 1
H41C H 0.2816 0.1993 0.7208 0.085 Uiso 0.60 1 calc PR D 1
C43 C 0.3881(17) 0.3460(16) 0.8428(9) 0.072(5) Uiso 0.60 1 d PD D 1
H43A H 0.4566 0.3834 0.8802 0.108 Uiso 0.60 1 calc PR D 1
H43B H 0.3354 0.2707 0.8535 0.108 Uiso 0.60 1 calc PR D 1
H43C H 0.3436 0.3910 0.8394 0.108 Uiso 0.60 1 calc PR D 1
O20 O 0.3825(15) 0.2450(14) 0.7363(9) 0.057(4) Uiso 0.40 1 d P E 2
O19 O 1.3398(9) 1.0247(9) 0.7787(5) 0.054(3) Uiso 0.60 1 d PD F 1
C44 C 1.472(3) 1.097(3) 0.7081(14) 0.150(13) Uiso 0.60 1 d PD F 1
H44A H 1.3952 1.0730 0.6779 0.225 Uiso 0.60 1 calc PR F 1
H44B H 1.5146 1.0569 0.6892 0.225 Uiso 0.60 1 calc PR F 1
H44C H 1.5200 1.1784 0.7100 0.225 Uiso 0.60 1 calc PR F 1
C45 C 1.4481(14) 1.0681(14) 0.7819(8) 0.060(4) Uiso 0.60 1 d PD F 1
C46 C 1.532(2) 1.080(2) 0.8475(11) 0.099(7) Uiso 0.60 1 d PD F 1
H46A H 1.4851 1.0450 0.8840 0.148 Uiso 0.60 1 calc PR F 1
H46B H 1.5836 1.1604 0.8638 0.148 Uiso 0.60 1 calc PR F 1
H46C H 1.5818 1.0424 0.8368 0.148 Uiso 0.60 1 calc PR F 1
O21 O 1.524(3) 1.109(2) 0.7259(14) 0.019(6) Uiso 0.15 1 d P G 2
O22 O 1.4930(14) 1.0319(13) 0.7339(8) 0.018(3) Uiso 0.25 1 d P G 2
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 N1 100.43(19) . . ?
O1 Fe1 N5 95.81(18) . . ?
N1 Fe1 N5 104.65(19) . . ?
O1 Fe1 N2 173.46(18) . . ?
N1 Fe1 N2 74.74(19) . . ?
N5 Fe1 N2 81.38(18) . . ?
O1 Fe1 N4 94.45(19) . . ?
N1 Fe1 N4 98.4(2) . . ?
N5 Fe1 N4 152.5(2) . . ?
N2 Fe1 N4 90.66(18) . . ?
O1 Fe1 N3 108.12(18) . . ?
N1 Fe1 N3 151.10(19) . . ?
N5 Fe1 N3 77.22(19) . . ?
N2 Fe1 N3 77.12(18) . . ?
N4 Fe1 N3 75.4(2) . . ?
O1 Fe2 N9 96.81(18) . . ?
O1 Fe2 N6 100.20(18) . . ?
N9 Fe2 N6 106.27(18) . . ?
O1 Fe2 N7 173.32(18) . . ?
N9 Fe2 N7 80.94(18) . . ?
N6 Fe2 N7 74.57(18) . . ?
O1 Fe2 N10 93.79(18) . . ?
N9 Fe2 N10 152.1(2) . . ?
N6 Fe2 N10 97.05(19) . . ?
N7 Fe2 N10 91.02(18) . . ?
O1 Fe2 N8 108.51(18) . . ?
N9 Fe2 N8 77.05(19) . . ?
N6 Fe2 N8 150.58(18) . . ?
N7 Fe2 N8 77.22(18) . . ?
N10 Fe2 N8 75.2(2) . . ?
Fe1 O1 Fe2 175.4(2) . . ?
C1 N1 C5 117.6(5) . . ?
C1 N1 Fe1 125.5(4) . . ?
C5 N1 Fe1 116.9(4) . . ?
C6 N2 C7 124.1(5) . . ?
C6 N2 Fe1 118.1(4) . . ?
C7 N2 Fe1 117.8(4) . . ?
C9 N3 C15 112.6(5) . . ?
C9 N3 C8 108.2(5) . . ?
C15 N3 C8 112.6(5) . . ?
C9 N3 Fe1 106.0(4) . . ?
C15 N3 Fe1 107.5(4) . . ?
C8 N3 Fe1 109.8(4) . . ?
C14 N4 C10 119.6(5) . . ?
C14 N4 Fe1 125.4(4) . . ?
C10 N4 Fe1 114.5(4) . . ?
C20 N5 C16 120.0(5) . . ?
C20 N5 Fe1 123.0(4) . . ?
C16 N5 Fe1 116.6(4) . . ?
C21 N6 C25 118.6(5) . . ?
C21 N6 Fe2 125.3(4) . . ?
C25 N6 Fe2 116.1(4) . . ?
C26 N7 C27 124.0(5) . . ?
C26 N7 Fe2 118.5(4) . . ?
C27 N7 Fe2 117.3(4) . . ?
C29 N8 C35 112.7(5) . . ?
C29 N8 C28 113.1(5) . . ?
C35 N8 C28 107.5(5) . . ?
C29 N8 Fe2 108.0(3) . . ?
C35 N8 Fe2 105.7(4) . . ?
C28 N8 Fe2 109.5(3) . . ?
C30 N9 C34 119.8(5) . . ?
C30 N9 Fe2 116.7(4) . . ?
C34 N9 Fe2 123.5(4) . . ?
C40 N10 C36 119.2(5) . . ?
C40 N10 Fe2 124.5(4) . . ?
C36 N10 Fe2 115.7(4) . . ?
N1 C1 C2 122.9(6) . . ?
C1 C2 C3 118.3(6) . . ?
C2 C3 C4 119.3(6) . . ?
C5 C4 C3 118.8(6) . . ?
C4 C5 N1 123.0(6) . . ?
C4 C5 C6 123.5(5) . . ?
N1 C5 C6 113.3(5) . . ?
N2 C6 C5 116.8(5) . . ?
N2 C7 C8 106.4(5) . . ?
N3 C8 C7 111.9(5) . . ?
N3 C9 C10 109.1(5) . . ?
N4 C10 C11 120.4(7) . . ?
N4 C10 C9 116.5(5) . . ?
C11 C10 C9 123.1(6) . . ?
C12 C11 C10 119.0(7) . . ?
C13 C12 C11 121.0(7) . . ?
C12 C13 C14 117.9(7) . . ?
N4 C14 C13 122.1(7) . . ?
N3 C15 C16 111.5(5) . . ?
N5 C16 C17 119.9(6) . . ?
N5 C16 C15 115.7(5) . . ?
C17 C16 C15 124.3(6) . . ?
C18 C17 C16 119.9(6) . . ?
C19 C18 C17 119.6(6) . . ?
C18 C19 C20 118.8(7) . . ?
N5 C20 C19 121.7(6) . . ?
N6 C21 C22 121.8(6) . . ?
C23 C22 C21 119.3(6) . . ?
C22 C23 C24 119.0(6) . . ?
C25 C24 C23 119.5(6) . . ?
N6 C25 C24 121.9(5) . . ?
N6 C25 C26 114.5(5) . . ?
C24 C25 C26 123.6(5) . . ?
N7 C26 C25 116.3(5) . . ?
N7 C27 C28 105.8(5) . . ?
N8 C28 C27 111.5(5) . . ?
N8 C29 C30 110.7(5) . . ?
N9 C30 C31 121.5(6) . . ?
N9 C30 C29 116.2(5) . . ?
C31 C30 C29 122.1(6) . . ?
C32 C31 C30 118.1(6) . . ?
C33 C32 C31 119.9(6) . . ?
C32 C33 C34 119.7(6) . . ?
N9 C34 C33 121.0(6) . . ?
C36 C35 N8 110.3(5) . . ?
N10 C36 C37 121.3(7) . . ?
N10 C36 C35 115.7(5) . . ?
C37 C36 C35 123.0(6) . . ?
C38 C37 C36 120.0(7) . . ?
C37 C38 C39 119.6(6) . . ?
C38 C39 C40 118.0(7) . . ?
N10 C40 C39 121.9(7) . . ?
O3A Cl1A O5A 111.2(7) . . ?
O3A Cl1A O2A 107.8(5) . . ?
O5A Cl1A O2A 111.1(6) . . ?
O3A Cl1A O4A 109.6(6) . . ?
O5A Cl1A O4A 107.9(7) . . ?
O2A Cl1A O4A 109.3(4) . . ?
O5B Cl1B O4B 109(4) . . ?
O5B Cl1B O3B 112(3) . . ?
O4B Cl1B O3B 111(4) . . ?
O5B Cl1B O2B 113(3) . . ?
O4B Cl1B O2B 106(3) . . ?
O3B Cl1B O2B 106(3) . . ?
O9A Cl2A O8A 111.6(10) . . ?
O9A Cl2A O6A 116.5(10) . . ?
O8A Cl2A O6A 124.1(8) . . ?
O9A Cl2A O7A 103.5(9) . . ?
O8A Cl2A O7A 100.8(8) . . ?
O6A Cl2A O7A 94.3(8) . . ?
O8B Cl2B O7B 130.3(11) . . ?
O8B Cl2B O6B 99.8(12) . . ?
O7B Cl2B O6B 114.6(11) . . ?
O8B Cl2B O9B 99.2(18) . . ?
O7B Cl2B O9B 100.3(17) . . ?
O6B Cl2B O9B 111.2(19) . . ?
O12B Cl3 O11A 112.6(10) . . ?
O12B Cl3 O10 123.0(9) . . ?
O11A Cl3 O10 113.6(9) . . ?
O11A Cl3 O13A 113.9(10) . . ?
O10 Cl3 O13A 108.0(5) . . ?
O12B Cl3 O13B 110.2(10) . . ?
O10 Cl3 O13B 105.4(8) . . ?
O11A Cl3 O12A 108.7(7) . . ?
O10 Cl3 O12A 105.7(6) . . ?
O13A Cl3 O12A 106.4(7) . . ?
O12B Cl3 O11B 110.5(13) . . ?
O10 Cl3 O11B 102.3(10) . . ?
O13B Cl3 O11B 103.7(10) . . ?
O12A Cl3 O11B 98.0(11) . . ?
O17 Cl4 O16 110.5(4) . . ?
O17 Cl4 O15 110.8(4) . . ?
O16 Cl4 O15 108.6(3) . . ?
O17 Cl4 O14 109.1(4) . . ?
O16 Cl4 O14 108.2(4) . . ?
O15 Cl4 O14 109.4(4) . . ?
O18 C42 C43 124.5(13) . . ?
O18 C42 C41 119.7(12) . . ?
C43 C42 C41 115.5(13) . . ?
O19 C45 C46 123.1(16) . . ?
O19 C45 C44 105.0(17) . . ?
C46 C45 C44 132(2) . . ?
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 1.796(4) . ?
Fe1 N1 2.133(5) . ?
Fe1 N5 2.137(5) . ?
Fe1 N2 2.139(5) . ?
Fe1 N4 2.143(5) . ?
Fe1 N3 2.222(5) . ?
Fe2 O1 1.809(4) . ?
Fe2 N9 2.128(5) . ?
Fe2 N6 2.139(5) . ?
Fe2 N7 2.145(5) . ?
Fe2 N10 2.145(5) . ?
Fe2 N8 2.217(5) . ?
N1 C1 1.340(8) . ?
N1 C5 1.355(7) . ?
N2 C6 1.270(7) . ?
N2 C7 1.457(7) . ?
N3 C9 1.482(8) . ?
N3 C15 1.486(8) . ?
N3 C8 1.497(8) . ?
N4 C14 1.330(9) . ?
N4 C10 1.364(8) . ?
N5 C20 1.351(8) . ?
N5 C16 1.354(8) . ?
N6 C21 1.339(7) . ?
N6 C25 1.362(7) . ?
N7 C26 1.272(8) . ?
N7 C27 1.456(7) . ?
N8 C29 1.473(8) . ?
N8 C35 1.498(8) . ?
N8 C28 1.503(7) . ?
N9 C30 1.341(8) . ?
N9 C34 1.346(7) . ?
N10 C40 1.346(8) . ?
N10 C36 1.354(8) . ?
C1 C2 1.377(9) . ?
C2 C3 1.379(9) . ?
C3 C4 1.390(9) . ?
C4 C5 1.352(8) . ?
C5 C6 1.482(8) . ?
C7 C8 1.526(9) . ?
C9 C10 1.505(10) . ?
C10 C11 1.396(9) . ?
C11 C12 1.369(12) . ?
C12 C13 1.364(12) . ?
C13 C14 1.402(9) . ?
C15 C16 1.492(9) . ?
C16 C17 1.392(9) . ?
C17 C18 1.380(11) . ?
C18 C19 1.379(11) . ?
C19 C20 1.380(9) . ?
C21 C22 1.398(8) . ?
C22 C23 1.374(9) . ?
C23 C24 1.383(9) . ?
C24 C25 1.376(8) . ?
C25 C26 1.465(8) . ?
C27 C28 1.531(8) . ?
C29 C30 1.510(9) . ?
C30 C31 1.399(9) . ?
C31 C32 1.389(10) . ?
C32 C33 1.362(10) . ?
C33 C34 1.387(9) . ?
C35 C36 1.487(10) . ?
C36 C37 1.381(9) . ?
C37 C38 1.365(11) . ?
C38 C39 1.396(12) . ?
C39 C40 1.400(9) . ?
Cl1A O3A 1.427(9) . ?
Cl1A O5A 1.439(10) . ?
Cl1A O2A 1.452(7) . ?
Cl1A O4A 1.486(9) . ?
Cl1B O5B 1.39(3) . ?
Cl1B O4B 1.43(3) . ?
Cl1B O3B 1.44(3) . ?
Cl1B O2B 1.45(3) . ?
Cl2A O9A 1.276(16) . ?
Cl2A O8A 1.368(12) . ?
Cl2A O6A 1.474(12) . ?
Cl2A O7A 1.596(14) . ?
Cl2B O8B 1.361(17) . ?
Cl2B O7B 1.389(13) . ?
Cl2B O6B 1.464(19) . ?
Cl2B O9B 1.53(3) . ?
Cl3 O12B 1.372(17) . ?
Cl3 O11A 1.398(11) . ?
Cl3 O10 1.426(5) . ?
Cl3 O13A 1.433(8) . ?
Cl3 O13B 1.453(15) . ?
Cl3 O12A 1.457(8) . ?
Cl3 O11B 1.49(2) . ?
Cl4 O17 1.419(5) . ?
Cl4 O16 1.431(5) . ?
Cl4 O15 1.436(6) . ?
Cl4 O14 1.437(5) . ?
O18 C42 1.240(14) . ?
C42 C43 1.475(17) . ?
C42 C41 1.523(17) . ?
O19 C45 1.216(16) . ?
C44 C45 1.53(2) . ?
C45 C46 1.52(2) . ?
