#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:09:34 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350325.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_4350325
loop_
_publ_author_name
'Stamatatos, Theocharis C.'
'Boudalis, Athanassios K.'
'Sanakis, Yiannis'
'Raptopoulou, Catherine P.'
_publ_section_title
;
 Reactivity and structural and physical studies of tetranuclear iron(III)
 clusters containing the [Fe4(mu3-O)2]8+ "butterfly" core: an
 FeIII4 cluster with an S = 1 ground state.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7372
_journal_page_last               7381
_journal_paper_doi               10.1021/ic0604821
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C50 H47 Cl4 Fe4 N18 O12.5'
_chemical_formula_weight         1465.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                97.08(3)
_cell_angle_beta                 98.55(3)
_cell_angle_gamma                112.12(3)
_cell_formula_units_Z            2
_cell_length_a                   13.658(9)
_cell_length_b                   15.815(9)
_cell_length_c                   17.290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     3355(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       θ/2θ
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parall
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0028(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1331P)²+14.4289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                6924
_reflns_number_total             9269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0604821si20060322_102854.cif
_cod_data_source_block           COMPOUND_2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H47 Cl4 Fe4 N18 O12.50'
_cod_database_code               4350325
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
Fe1 Fe 0.04006(8) 0.79503(8) 0.27824(6) 0.0503(3) Uani 1 1 d .
Fe2 Fe 0.23177(8) 0.88220(7) 0.17363(6) 0.0461(3) Uani 1 1 d .
Fe3 Fe 0.24022(8) 0.73625(7) 0.25609(6) 0.0475(3) Uani 1 1 d .
Fe4 Fe 0.43709(8) 0.81467(8) 0.16261(6) 0.0492(3) Uani 1 1 d .
O1 O -0.0074(4) 0.8260(4) 0.1722(3) 0.0551(13) Uani 1 1 d .
N1 N 0.2162(5) 0.8915(5) 0.0462(4) 0.0572(16) Uani 1 1 d .
N2 N 0.0625(5) 0.8401(4) 0.1237(4) 0.0544(16) Uani 1 1 d .
O11 O 0.0959(4) 0.6431(4) 0.1906(3) 0.0539(13) Uani 1 1 d .
N11 N -0.1339(5) 0.7077(5) 0.2540(4) 0.0599(17) Uani 1 1 d .
N12 N 0.0138(4) 0.6627(4) 0.2081(4) 0.0502(15) Uani 1 1 d .
O21 O 0.4714(4) 0.9523(4) 0.1728(3) 0.0571(13) Uani 1 1 d .
N21 N 0.2337(5) 1.0221(5) 0.2127(4) 0.0589(17) Uani 1 1 d .
N22 N 0.3951(5) 0.9809(5) 0.1921(4) 0.0543(16) Uani 1 1 d .
O31 O 0.3836(4) 0.8153(4) 0.3281(3) 0.0568(14) Uani 1 1 d .
N31 N 0.6131(5) 0.8702(5) 0.2075(4) 0.0573(17) Uani 1 1 d .
N32 N 0.4675(5) 0.8386(4) 0.2916(4) 0.0510(15) Uani 1 1 d .
O41 O 0.0668(5) 0.7429(4) 0.3776(3) 0.0644(15) Uani 1 1 d .
O42 O 0.1970(4) 0.6968(4) 0.3575(3) 0.0634(15) Uani 1 1 d .
O51 O 0.2853(4) 0.6292(4) 0.2310(4) 0.0618(15) Uani 1 1 d .
O52 O 0.4226(4) 0.6820(4) 0.1691(4) 0.0608(14) Uani 1 1 d .
O61 O 0.1827(4) 0.8345(3) 0.2625(3) 0.0466(12) Uani 1 1 d .
O62 O 0.2922(4) 0.7922(3) 0.1651(3) 0.0452(11) Uani 1 1 d .
N41 N 0.0296(6) 0.9073(6) 0.3459(4) 0.0548(18) Uani 1 1 d .
N51 N 0.4491(5) 0.7950(5) 0.0439(4) 0.065(2) Uani 1 1 d .
C1 C 0.2993(7) 0.9137(6) 0.0070(6) 0.067(2) Uani 1 1 d .
H1 H 0.3696 0.9319 0.0356 0.098(17) Uiso 1 1 calc R
C2 C 0.2805(8) 0.9095(7) -0.0751(6) 0.075(3) Uani 1 1 d .
H2 H 0.3381 0.9257 -0.1010 0.098(17) Uiso 1 1 calc R
C3 C 0.1775(8) 0.8817(7) -0.1174(6) 0.073(3) Uani 1 1 d .
H3 H 0.1645 0.8780 -0.1723 0.098(17) Uiso 1 1 calc R
C4 C 0.0928(7) 0.8590(6) -0.0787(5) 0.064(2) Uani 1 1 d .
H4 H 0.0223 0.8402 -0.1072 0.098(17) Uiso 1 1 calc R
C5 C 0.1130(7) 0.8642(6) 0.0029(5) 0.060(2) Uani 1 1 d .
C6 C 0.0295(6) 0.8395(5) 0.0495(5) 0.0529(19) Uani 1 1 d .
C7 C -0.0843(6) 0.8219(6) 0.0151(4) 0.0516(18) Uani 1 1 d .
C8 C -0.1612(8) 0.7372(6) 0.0110(7) 0.081(3) Uani 1 1 d .
H8 H -0.1437 0.6902 0.0283 0.11(2) Uiso 1 1 calc R
C9 C -0.2130(8) 0.8742(8) -0.0403(7) 0.087(3) Uani 1 1 d .
H9 H -0.2300 0.9219 -0.0563 0.11(2) Uiso 1 1 calc R
C10 C -0.2916(7) 0.7906(8) -0.0474(6) 0.076(3) Uani 1 1 d .
H10 H -0.3625 0.7787 -0.0707 0.11(2) Uiso 1 1 calc R
C11 C -0.2662(9) 0.7218(8) -0.0195(7) 0.097(4) Uani 1 1 d .
H11 H -0.3212 0.6642 -0.0214 0.11(2) Uiso 1 1 calc R
N3 N -0.1069(6) 0.8913(6) -0.0097(5) 0.079(2) Uani 1 1 d .
C21 C -0.2084(8) 0.7346(7) 0.2797(7) 0.079(3) Uani 1 1 d .
H21 H -0.1854 0.7873 0.3196 0.12(2) Uiso 1 1 calc R
C22 C -0.3177(8) 0.6859(9) 0.2484(9) 0.100(4) Uani 1 1 d .
H22 H -0.3677 0.7043 0.2684 0.12(2) Uiso 1 1 calc R
C23 C -0.3521(9) 0.6098(10) 0.1872(10) 0.118(5) Uani 1 1 d .
H23 H -0.4252 0.5785 0.1635 0.12(2) Uiso 1 1 calc R
C24 C -0.2780(8) 0.5806(8) 0.1614(8) 0.099(4) Uani 1 1 d .
H24 H -0.2996 0.5279 0.1218 0.12(2) Uiso 1 1 calc R
C25 C -0.1685(6) 0.6325(6) 0.1966(6) 0.063(2) Uani 1 1 d .
C26 C -0.0842(6) 0.6056(6) 0.1733(5) 0.056(2) Uani 1 1 d .
C27 C -0.1097(6) 0.5224(6) 0.1112(5) 0.056(2) Uani 1 1 d .
C28 C -0.1118(9) 0.5320(7) 0.0337(6) 0.088(3) Uani 1 1 d .
H28 H -0.0961 0.5902 0.0203 0.14(3) Uiso 1 1 calc R
C29 C -0.1371(10) 0.4554(9) -0.0244(8) 0.100(4) Uani 1 1 d .
H29 H -0.1365 0.4613 -0.0772 0.14(3) Uiso 1 1 calc R
C30 C -0.1626(9) 0.3728(8) -0.0045(7) 0.092(3) Uani 1 1 d .
H30 H -0.1816 0.3195 -0.0430 0.14(3) Uiso 1 1 calc R
C31 C -0.1604(12) 0.3678(8) 0.0721(8) 0.115(5) Uani 1 1 d .
H31 H -0.1774 0.3096 0.0858 0.14(3) Uiso 1 1 calc R
N13 N -0.1350(9) 0.4421(6) 0.1316(6) 0.098(3) Uani 1 1 d .
C41 C 0.1488(8) 1.0409(6) 0.2256(6) 0.069(2) Uani 1 1 d .
H41 H 0.0811 0.9917 0.2141 0.096(17) Uiso 1 1 calc R
C42 C 0.1558(9) 1.1269(7) 0.2542(7) 0.082(3) Uani 1 1 d .
H42 H 0.0945 1.1366 0.2616 0.096(17) Uiso 1 1 calc R
C43 C 0.2556(9) 1.1995(8) 0.2720(7) 0.092(3) Uani 1 1 d .
H43 H 0.2635 1.2596 0.2923 0.096(17) Uiso 1 1 calc R
C44 C 0.3467(8) 1.1812(7) 0.2589(6) 0.073(2) Uani 1 1 d .
H44 H 0.4152 1.2292 0.2701 0.096(17) Uiso 1 1 calc R
C45 C 0.3326(6) 1.0944(6) 0.2305(5) 0.0553(19) Uani 1 1 d .
C46 C 0.4237(6) 1.0681(6) 0.2151(5) 0.0549(19) Uani 1 1 d .
C47 C 0.5337(7) 1.1395(6) 0.2265(5) 0.060(2) Uani 1 1 d .
C48 C 0.6183(7) 1.1339(7) 0.2785(6) 0.075(3) Uani 1 1 d .
H48 H 0.6072 1.0856 0.3064 0.091(17) Uiso 1 1 calc R
C49 C 0.7205(8) 1.2046(9) 0.2866(7) 0.094(4) Uani 1 1 d .
H49 H 0.7802 1.2052 0.3209 0.091(17) Uiso 1 1 calc R
C50 C 0.7314(10) 1.2737(8) 0.2427(8) 0.101(4) Uani 1 1 d .
H50 H 0.7987 1.3218 0.2479 0.091(17) Uiso 1 1 calc R
C51 C 0.6450(9) 1.2715(8) 0.1926(8) 0.097(4) Uani 1 1 d .
H51 H 0.6547 1.3182 0.1629 0.091(17) Uiso 1 1 calc R
N23 N 0.5466(7) 1.2059(6) 0.1836(5) 0.081(2) Uani 1 1 d .
C61 C 0.6842(7) 0.8790(7) 0.1609(6) 0.065(2) Uani 1 1 d .
H61 H 0.6584 0.8548 0.1065 0.072(13) Uiso 1 1 calc R
C62 C 0.7956(7) 0.9228(8) 0.1900(7) 0.079(3) Uani 1 1 d .
H62 H 0.8438 0.9265 0.1565 0.072(13) Uiso 1 1 calc R
C63 C 0.8314(7) 0.9606(7) 0.2704(6) 0.074(3) Uani 1 1 d .
H63 H 0.9051 0.9922 0.2919 0.072(13) Uiso 1 1 calc R
C64 C 0.7573(7) 0.9515(6) 0.3195(6) 0.066(2) Uani 1 1 d .
H64 H 0.7803 0.9754 0.3740 0.072(13) Uiso 1 1 calc R
C65 C 0.6482(6) 0.9058(5) 0.2845(5) 0.0529(19) Uani 1 1 d .
C66 C 0.5630(6) 0.8881(5) 0.3320(5) 0.0526(19) Uani 1 1 d .
C67 C 0.5894(6) 0.9233(6) 0.4193(5) 0.057(2) Uani 1 1 d .
C68 C 0.5592(13) 0.8645(10) 0.4706(7) 0.120(5) Uani 1 1 d .
H68 H 0.5224 0.8007 0.4518 0.14(3) Uiso 1 1 calc R
C69 C 0.5844(16) 0.9019(12) 0.5518(8) 0.152(7) Uani 1 1 d .
H69 H 0.5653 0.8634 0.5885 0.14(3) Uiso 1 1 calc R
C70 C 0.6371(11) 0.9948(11) 0.5764(7) 0.110(4) Uani 1 1 d .
H70 H 0.6589 1.0209 0.6305 0.14(3) Uiso 1 1 calc R
C71 C 0.6572(10) 1.0476(9) 0.5236(8) 0.104(4) Uani 1 1 d .
H71 H 0.6874 1.1118 0.5414 0.14(3) Uiso 1 1 calc R
N33 N 0.6366(8) 1.0140(6) 0.4438(5) 0.092(3) Uani 1 1 d .
C81 C 0.1348(7) 0.7097(6) 0.3979(5) 0.064(2) Uani 1 1 d .
C82 C 0.1382(12) 0.6849(11) 0.4801(7) 0.121(5) Uani 1 1 d .
H82A H 0.0695 0.6728 0.4943 0.157 Uiso 1 1 calc R
H82B H 0.1937 0.7358 0.5185 0.157 Uiso 1 1 calc R
H82C H 0.1535 0.6304 0.4796 0.157 Uiso 1 1 calc R
C91 C 0.3511(7) 0.6184(6) 0.1922(6) 0.065(2) Uani 1 1 d .
C92 C 0.3479(10) 0.5205(7) 0.1710(10) 0.118(5) Uani 1 1 d .
H92A H 0.3514 0.5077 0.1160 0.154 Uiso 1 1 calc R
H92B H 0.2818 0.4758 0.1797 0.154 Uiso 1 1 calc R
H92C H 0.4084 0.5164 0.2041 0.154 Uiso 1 1 calc R
N42 N 0.0673(8) 0.9413(8) 0.4018(9) 0.103(3) Uani 1 1 d .
N43 N 0.1080(13) 0.9882(14) 0.4712(10) 0.207(9) Uani 1 1 d .
N52 N 0.4426(7) 0.7200(9) 0.0152(6) 0.098(3) Uani 1 1 d .
N53 N 0.4387(11) 0.6465(9) -0.0228(8) 0.135(5) Uani 1 1 d .
C93 C 0.0826(15) 0.4550(11) 0.2704(12) 0.158(7) Uani 1 1 d .
H93A H 0.0414 0.4785 0.2351 0.205 Uiso 1 1 calc R
H93B H 0.1564 0.5016 0.2858 0.205 Uiso 1 1 calc R
Cl1 Cl 0.0283(7) 0.4406(6) 0.3563(5) 0.267(4) Uani 1 1 d .
Cl2 Cl 0.0830(6) 0.3576(4) 0.2199(6) 0.245(4) Uani 1 1 d .
C94 C 0.086(2) 0.1956(19) 0.4894(12) 0.207(10) Uani 1 1 d .
H94A H 0.0651 0.2234 0.5339 0.270 Uiso 1 1 calc R
H94B H 0.0709 0.1315 0.4934 0.270 Uiso 1 1 calc R
Cl3 Cl 0.2166(8) 0.2524(9) 0.4947(6) 0.334(7) Uani 1 1 d .
Cl4 Cl 0.0099(7) 0.1985(6) 0.4001(4) 0.243(4) Uani 1 1 d .
OW1 O 0.465(2) 1.5977(16) 0.3980(15) 0.240(12) Uani 0.70 1 d P
OW2 O 0.5000 0.5000 0.0000 0.204(14) Uiso 0.60 2 d SP
OW3 O 0.191(3) 0.482(2) 0.613(2) 0.215(13) Uiso 0.50 1 d P
OW4 O 0.415(3) 1.656(3) 0.533(2) 0.235(16) Uiso 0.45 1 d P
OW5 O 0.369(4) 1.590(4) 0.609(3) 0.196(18) Uiso 0.30 1 d P
OW6 O 0.282(6) 1.505(5) 0.634(4) 0.21(3) Uiso 0.25 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'
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
O61 Fe1 O1 90.1(2) .
O61 Fe1 O41 95.9(2) .
O1 Fe1 O41 170.4(2) .
O61 Fe1 N41 106.9(3) .
O1 Fe1 N41 94.4(3) .
O41 Fe1 N41 91.1(3) .
O61 Fe1 N12 85.7(2) .
O1 Fe1 N12 85.1(2) .
O41 Fe1 N12 87.8(2) .
N41 Fe1 N12 167.4(3) .
O61 Fe1 N11 156.7(2) .
O1 Fe1 N11 80.2(2) .
O41 Fe1 N11 91.5(3) .
N41 Fe1 N11 95.0(3) .
N12 Fe1 N11 72.5(2) .
O61 Fe2 O62 86.4(2) .
O61 Fe2 N22 118.0(2) .
O62 Fe2 N22 84.7(2) .
O61 Fe2 N2 84.5(2) .
O62 Fe2 N2 118.9(2) .
N22 Fe2 N2 149.6(3) .
O61 Fe2 N1 154.5(2) .
O62 Fe2 N1 94.7(2) .
N22 Fe2 N1 87.4(3) .
N2 Fe2 N1 72.6(3) .
O61 Fe2 N21 95.2(2) .
O62 Fe2 N21 155.1(2) .
N22 Fe2 N21 72.7(3) .
N2 Fe2 N21 85.9(3) .
N1 Fe2 N21 94.4(3) .
O61 Fe2 Fe3 43.15(15) .
O62 Fe2 Fe3 43.30(15) .
N22 Fe2 Fe3 105.82(18) .
N2 Fe2 Fe3 104.56(18) .
N1 Fe2 Fe3 131.97(19) .
N21 Fe2 Fe3 133.65(18) .
O61 Fe3 O62 81.5(2) .
O61 Fe3 O31 95.4(2) .
O62 Fe3 O31 90.2(2) .
O61 Fe3 O11 90.2(2) .
O62 Fe3 O11 95.4(2) .
O31 Fe3 O11 172.6(2) .
O61 Fe3 O42 93.8(2) .
O62 Fe3 O42 172.4(2) .
O31 Fe3 O42 84.2(2) .
O11 Fe3 O42 90.7(2) .
O61 Fe3 O51 170.8(2) .
O62 Fe3 O51 93.2(2) .
O31 Fe3 O51 92.2(2) .
O11 Fe3 O51 82.7(2) .
O42 Fe3 O51 92.3(2) .
O61 Fe3 Fe2 40.75(14) .
O62 Fe3 Fe2 40.81(14) .
O31 Fe3 Fe2 94.58(17) .
O11 Fe3 Fe2 92.78(17) .
O42 Fe3 Fe2 134.32(18) .
O51 Fe3 Fe2 133.35(18) .
O62 Fe4 O21 89.4(2) .
O62 Fe4 O52 95.9(2) .
O21 Fe4 O52 170.4(2) .
O62 Fe4 N51 108.0(2) .
O21 Fe4 N51 94.7(3) .
O52 Fe4 N51 91.3(3) .
O62 Fe4 N32 86.8(2) .
O21 Fe4 N32 87.0(2) .
O52 Fe4 N32 85.3(2) .
N51 Fe4 N32 165.1(2) .
O62 Fe4 N31 157.2(2) .
O21 Fe4 N31 80.9(2) .
O52 Fe4 N31 91.2(2) .
N51 Fe4 N31 93.4(3) .
N32 Fe4 N31 72.2(2) .
N2 O1 Fe1 115.8(4) .
C1 N1 C5 118.4(7) .
C1 N1 Fe2 125.0(6) .
C5 N1 Fe2 116.3(5) .
C6 N2 O1 119.2(6) .
C6 N2 Fe2 120.9(5) .
O1 N2 Fe2 119.3(5) .
N12 O11 Fe3 112.2(4) .
C25 N11 C21 118.2(8) .
C25 N11 Fe1 115.6(5) .
C21 N11 Fe1 124.6(7) .
C26 N12 O11 118.6(6) .
C26 N12 Fe1 119.0(5) .
O11 N12 Fe1 121.7(4) .
N22 O21 Fe4 116.8(4) .
C41 N21 C45 117.5(7) .
C41 N21 Fe2 126.4(6) .
C45 N21 Fe2 115.9(5) .
C46 N22 O21 117.2(6) .
C46 N22 Fe2 123.0(5) .
O21 N22 Fe2 119.6(5) .
N32 O31 Fe3 114.7(4) .
C65 N31 C61 119.4(7) .
C65 N31 Fe4 116.2(5) .
C61 N31 Fe4 124.0(6) .
C66 N32 O31 120.0(6) .
C66 N32 Fe4 119.7(5) .
O31 N32 Fe4 119.4(4) .
C81 O41 Fe1 129.5(5) .
C81 O42 Fe3 133.9(6) .
C91 O51 Fe3 132.7(6) .
C91 O52 Fe4 129.5(5) .
Fe1 O61 Fe2 126.0(3) .
Fe1 O61 Fe3 114.8(2) .
Fe2 O61 Fe3 96.1(2) .
Fe4 O62 Fe2 126.7(3) .
Fe4 O62 Fe3 114.9(2) .
Fe2 O62 Fe3 95.9(2) .
N42 N41 Fe1 130.4(8) .
N52 N51 Fe4 116.4(7) .
N1 C1 C2 121.1(9) .
C3 C2 C1 119.7(9) .
C2 C3 C4 119.9(9) .
C3 C4 C5 119.5(8) .
N1 C5 C4 121.3(8) .
N1 C5 C6 114.5(7) .
C4 C5 C6 124.2(8) .
N2 C6 C5 115.5(7) .
N2 C6 C7 122.6(7) .
C5 C6 C7 121.8(7) .
C8 C7 N3 122.5(8) .
C8 C7 C6 118.3(7) .
N3 C7 C6 119.2(7) .
C7 C8 C11 118.0(9) .
C10 C9 N3 121.1(9) .
C9 C10 C11 118.9(9) .
C8 C11 C10 120.9(10) .
C7 N3 C9 118.5(8) .
N11 C21 C22 121.7(11) .
C23 C22 C21 119.5(10) .
C24 C23 C22 119.5(11) .
C23 C24 C25 118.0(12) .
N11 C25 C24 123.1(9) .
N11 C25 C26 115.4(7) .
C24 C25 C26 121.5(9) .
N12 C26 C25 114.6(7) .
N12 C26 C27 123.3(7) .
C25 C26 C27 122.0(7) .
N13 C27 C28 121.9(9) .
N13 C27 C26 118.8(8) .
C28 C27 C26 119.1(8) .
C27 C28 C29 119.6(10) .
C30 C29 C28 119.2(12) .
C29 C30 C31 118.3(11) .
C30 C31 N13 124.3(12) .
C27 N13 C31 116.6(10) .
N21 C41 C42 123.9(9) .
C41 C42 C43 118.4(10) .
C42 C43 C44 118.6(10) .
C45 C44 C43 119.1(9) .
C44 C45 N21 122.4(8) .
C44 C45 C46 123.0(8) .
N21 C45 C46 114.6(7) .
N22 C46 C47 125.6(8) .
N22 C46 C45 113.7(7) .
C47 C46 C45 120.7(7) .
N23 C47 C48 123.6(9) .
N23 C47 C46 116.5(8) .
C48 C47 C46 119.8(8) .
C47 C48 C49 116.5(10) .
C50 C49 C48 118.7(11) .
C51 C50 C49 120.2(11) .
N23 C51 C50 122.9(12) .
C51 N23 C47 118.0(10) .
N31 C61 C62 122.9(9) .
C63 C62 C61 117.3(9) .
C62 C63 C64 120.1(8) .
C65 C64 C63 117.9(9) .
N31 C65 C64 122.4(8) .
N31 C65 C66 115.3(6) .
C64 C65 C66 122.2(8) .
N32 C66 C67 124.0(7) .
N32 C66 C65 114.2(7) .
C67 C66 C65 121.7(7) .
N33 C67 C68 121.9(9) .
N33 C67 C66 116.8(8) .
C68 C67 C66 121.2(9) .
C67 C68 C69 118.6(13) .
C70 C69 C68 118.8(14) .
C71 C70 C69 119.4(12) .
C70 C71 N33 123.6(12) .
C67 N33 C71 117.5(10) .
O42 C81 O41 125.7(8) .
O42 C81 C82 119.3(8) .
O41 C81 C82 115.0(9) .
O51 C91 O52 125.7(8) .
O51 C91 C92 118.2(9) .
O52 C91 C92 116.0(9) .
N41 N42 N43 174.1(14) .
N51 N52 N53 172.1(12) .
Cl2 C93 Cl1 114.4(10) .
Cl3 C94 Cl4 111.1(13) .
OW3 OW6 OW5 124(7) 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O61 1.882(5) .
Fe1 O1 2.033(5) .
Fe1 O41 2.038(6) .
Fe1 N41 2.066(8) .
Fe1 N12 2.159(7) .
Fe1 N11 2.195(7) .
Fe2 O61 1.895(5) .
Fe2 O62 1.897(5) .
Fe2 N22 2.135(7) .
Fe2 N2 2.154(7) .
Fe2 N1 2.210(7) .
Fe2 N21 2.222(7) .
Fe2 Fe3 2.887(2) .
Fe3 O61 1.986(5) .
Fe3 O62 1.991(5) .
Fe3 O31 1.999(5) .
Fe3 O11 2.018(5) .
Fe3 O42 2.027(6) .
Fe3 O51 2.029(5) .
Fe4 O62 1.882(5) .
Fe4 O21 2.026(6) .
Fe4 O52 2.051(6) .
Fe4 N51 2.078(8) .
Fe4 N32 2.165(6) .
Fe4 N31 2.200(7) .
O1 N2 1.337(8) .
N1 C1 1.363(11) .
N1 C5 1.371(10) .
N2 C6 1.293(10) .
O11 N12 1.336(8) .
N11 C25 1.330(11) .
N11 C21 1.352(11) .
N12 C26 1.298(10) .
O21 N22 1.349(8) .
N21 C41 1.342(11) .
N21 C45 1.361(10) .
N22 C46 1.276(10) .
O31 N32 1.343(8) .
N31 C65 1.321(10) .
N31 C61 1.329(10) .
N32 C66 1.275(9) .
O41 C81 1.256(10) .
O42 C81 1.236(10) .
O51 C91 1.247(11) .
O52 C91 1.265(10) .
N41 N42 1.002(13) .
N51 N52 1.193(13) .
C1 C2 1.394(13) .
C2 C3 1.362(13) .
C3 C4 1.375(12) .
C4 C5 1.382(12) .
C5 C6 1.457(12) .
C6 C7 1.485(10) .
C7 C8 1.340(12) .
C7 N3 1.347(11) .
C8 C11 1.370(14) .
C9 C10 1.329(14) .
C9 N3 1.376(12) .
C10 C11 1.378(15) .
C21 C22 1.380(15) .
C22 C23 1.379(18) .
C23 C24 1.368(16) .
C24 C25 1.401(13) .
C25 C26 1.461(11) .
C26 C27 1.484(12) .
C27 N13 1.293(12) .
C27 C28 1.364(13) .
C28 C29 1.371(15) .
C29 C30 1.323(16) .
C30 C31 1.335(17) .
C31 N13 1.359(14) .
C41 C42 1.351(13) .
C42 C43 1.371(14) .
C43 C44 1.422(14) .
C44 C45 1.330(12) .
C45 C46 1.502(11) .
C46 C47 1.466(11) .
C47 N23 1.332(12) .
C47 C48 1.392(13) .
C48 C49 1.395(14) .
C49 C50 1.380(17) .
C50 C51 1.343(17) .
C51 N23 1.325(13) .
C61 C62 1.393(13) .
C62 C63 1.380(14) .
C63 C64 1.393(13) .
C64 C65 1.385(11) .
C65 C66 1.485(11) .
C66 C67 1.481(11) .
C67 N33 1.314(12) .
C67 C68 1.358(15) .
C68 C69 1.393(18) .
C69 C70 1.35(2) .
C70 C71 1.302(18) .
C71 N33 1.363(14) .
C81 C82 1.519(13) .
C91 C92 1.529(13) .
N42 N43 1.252(17) .
N52 N53 1.241(15) .
C93 Cl2 1.676(18) .
C93 Cl1 1.759(18) .
C94 Cl3 1.65(2) .
C94 Cl4 1.74(2) .
OW3 OW6 1.14(7) 1_545
OW5 OW6 1.58(8) .
OW6 OW3 1.14(7) 1_565
