#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:06:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178934 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/63/4116314.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_4116314
loop_
_publ_author_name
'Hui Zheng'
'Yan Zang'
'Yanhong Dong'
'Victor G. Young'
'Lawrence Que'
_publ_section_title
;
 Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3]
 Cores: Structures, Spectroscopy, and Core Interconversions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2226
_journal_page_last               2235
_journal_paper_doi               10.1021/ja983615t
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'Y. Dong / Prof. L. Que'
_chemical_formula_sum            'C54 H47 Cl3 Fe2 N9 O14'
_chemical_formula_weight         1264.06
_chemical_name_common            97082
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5119(6)
_cell_length_b                   11.3219(5)
_cell_length_c                   18.6779(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2775.1(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13784
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown-red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0597P)²+7.1778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1574
_refine_ls_wR_factor_obs         0.1410
_reflns_number_observed          3432
_reflns_number_total             4859
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983615t_3.cif
_cod_data_source_block           97082
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+7.1778P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+7.1778P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.44135(5) 0.92924(6) 0.03947(3) 0.0207(2) Uani 1 d .
O1 O 0.5623(2) 1.0282(3) 0.0593(2) 0.0303(8) Uani 1 d .
N1 N 0.4477(3) 0.8873(3) 0.1553(2) 0.0275(10) Uani 1 d .
C1 C 0.2884(4) 0.7792(4) 0.0875(3) 0.0267(11) Uani 1 d .
C2 C 0.2050(4) 0.7062(5) 0.0856(3) 0.0350(13) Uani 1 d .
H2A H 0.1918(4) 0.6768(5) 0.1300(3) 0.042 Uiso 1 calc R
C3 C 0.1420(4) 0.6772(5) 0.0187(3) 0.0412(14) Uani 1 d .
H3A H 0.0844(4) 0.6281(5) 0.0167(3) 0.049 Uiso 1 calc R
C4 C 0.1626(4) 0.7197(5) -0.0456(3) 0.0368(13) Uani 1 d .
H4A H 0.1201(4) 0.6999(5) -0.0923(3) 0.044 Uiso 1 calc R
C5 C 0.2462(4) 0.7912(4) -0.0402(3) 0.0298(12) Uani 1 d .
H5A H 0.2609(4) 0.8208(4) -0.0842(3) 0.036 Uiso 1 calc R
N2 N 0.3080(3) 0.8209(3) 0.0250(2) 0.0245(9) Uani 1 d .
C6 C 0.3679(4) 1.0828(4) 0.1469(3) 0.0269(11) Uani 1 d .
C7 C 0.3237(4) 1.1730(5) 0.1808(3) 0.0319(12) Uani 1 d .
H7A H 0.3431(4) 1.1832(5) 0.2328(3) 0.038 Uiso 1 calc R
C8 C 0.2538(4) 1.2444(5) 0.1389(3) 0.0384(14) Uani 1 d .
H8A H 0.2245(4) 1.3066(5) 0.1611(3) 0.046 Uiso 1 calc R
C9 C 0.2239(4) 1.2271(4) 0.0620(3) 0.0317(12) Uani 1 d .
C10 C 0.2724(4) 1.1347(4) 0.0308(3) 0.0276(11) Uani 1 d .
C11 C 0.2429(4) 1.1158(5) -0.0459(3) 0.0315(12) Uani 1 d .
H11A H 0.2744(4) 1.0549(5) -0.0675(3) 0.038 Uiso 1 calc R
C12 C 0.1695(4) 1.1842(5) -0.0893(3) 0.0417(14) Uani 1 d .
H12A H 0.1500(4) 1.1700(5) -0.1409(3) 0.050 Uiso 1 calc R
C13 C 0.1226(5) 1.2751(6) -0.0588(3) 0.050(2) Uani 1 d .
H13A H 0.0718(5) 1.3223(6) -0.0898(3) 0.060 Uiso 1 calc R
C14 C 0.1489(4) 1.2963(5) 0.0144(3) 0.0454(15) Uani 1 d .
H14A H 0.1166(4) 1.3585(5) 0.0342(3) 0.054 Uiso 1 calc R
N3 N 0.3452(3) 1.0646(3) 0.0747(2) 0.0217(9) Uani 1 d .
C15 C 0.5670(4) 0.7382(4) 0.1298(3) 0.0270(11) Uani 1 d .
C16 C 0.6317(4) 0.6422(4) 0.1538(3) 0.0335(13) Uani 1 d .
H16A H 0.6570(4) 0.6275(4) 0.2049(3) 0.040 Uiso 1 calc R
C17 C 0.6578(4) 0.5704(5) 0.1029(3) 0.0368(13) Uani 1 d .
H17A H 0.7050(4) 0.5079(5) 0.1182(3) 0.044 Uiso 1 calc R
C18 C 0.6149(4) 0.5891(4) 0.0281(3) 0.0313(12) Uani 1 d .
C19 C 0.5474(4) 0.6852(4) 0.0068(3) 0.0250(11) Uani 1 d .
C20 C 0.4993(4) 0.7016(4) -0.0685(3) 0.0292(12) Uani 1 d .
H20A H 0.4521(4) 0.7644(4) -0.0829(3) 0.035 Uiso 1 calc R
C21 C 0.5205(4) 0.6272(5) -0.1205(3) 0.0354(13) Uani 1 d .
H21A H 0.4880(4) 0.6390(5) -0.1710(3) 0.042 Uiso 1 calc R
C22 C 0.5902(5) 0.5332(5) -0.1001(3) 0.0393(14) Uani 1 d .
H22A H 0.6054(5) 0.4832(5) -0.1369(3) 0.047 Uiso 1 calc R
C23 C 0.6352(4) 0.5143(5) -0.0283(3) 0.0378(14) Uani 1 d .
H23A H 0.6812(4) 0.4501(5) -0.0151(3) 0.045 Uiso 1 calc R
N4 N 0.5262(3) 0.7615(3) 0.0592(2) 0.0229(9) Uani 1 d .
C24 C 0.3568(4) 0.8153(5) 0.1605(3) 0.0364(13) Uani 1 d .
H24A H 0.3159(4) 0.8612(5) 0.1883(3) 0.044 Uiso 1 calc R
H24B H 0.3808(4) 0.7431(5) 0.1893(3) 0.044 Uiso 1 calc R
C25 C 0.4479(4) 1.0039(4) 0.1928(3) 0.0326(13) Uani 1 d .
H25A H 0.5158(4) 1.0413(4) 0.1997(3) 0.039 Uiso 1 calc R
H25B H 0.4339(4) 0.9922(4) 0.2420(3) 0.039 Uiso 1 calc R
C26 C 0.5438(4) 0.8243(5) 0.1851(3) 0.0356(13) Uani 1 d .
H26A H 0.5390(4) 0.7811(5) 0.2302(3) 0.043 Uiso 1 calc R
H26B H 0.6001(4) 0.8821(5) 0.1987(3) 0.043 Uiso 1 calc R
Cl1 Cl 0.03606(12) 0.49058(12) 0.18634(7) 0.0423(4) Uani 1 d U
O11 O 0.0842(6) 0.3938(6) 0.2190(3) 0.140(3) Uani 1 d U
O12 O 0.0715(7) 0.5968(5) 0.2160(3) 0.142(3) Uani 1 d U
O13 O -0.0660(5) 0.4887(8) 0.1976(3) 0.130(3) Uani 1 d U
O14 O 0.0309(3) 0.4923(3) 0.1090(2) 0.0507(11) Uani 1 d U
Cl2 Cl 0.2500 0.9006(2) -0.2500 0.0484(6) Uani 1 d S
O21 O 0.2069(6) 0.9711(6) -0.2033(3) 0.130(3) Uani 1 d .
O22 O 0.3268(4) 0.8322(5) -0.2050(2) 0.0734(15) Uani 1 d .
N31 N 0.1258(9) 0.9587(11) 0.1472(6) 0.065(3) Uani 0.50 d PDU
C31 C 0.0745(10) 0.9787(12) 0.0909(7) 0.056(3) Uani 0.50 d PDU
C32 C 0.0100(53) 0.9979(76) 0.0150(19) 0.081(5) Uani 0.50 d PDU
H32A H -0.0290(53) 1.0711(76) 0.0105(19) 0.121 Uiso 0.50 d PR
H32B H 0.0526(53) 1.0011(76) -0.0197(19) 0.121 Uiso 0.50 d PR
H32C H -0.0368(53) 0.9333(76) 0.0024(19) 0.121 Uiso 0.50 d PR
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
O1 Fe1 O1 82.2(2) 3_675 .
O1 Fe1 N2 101.35(15) 3_675 .
O1 Fe1 N2 176.28(14) . .
O1 Fe1 N1 177.64(15) 3_675 .
O1 Fe1 N1 95.91(15) . .
N2 Fe1 N1 80.49(15) . .
O1 Fe1 N4 105.89(14) 3_675 .
O1 Fe1 N4 94.86(14) . .
N2 Fe1 N4 85.18(14) . .
N1 Fe1 N4 75.66(14) . .
O1 Fe1 N3 103.47(14) 3_675 .
O1 Fe1 N3 94.05(14) . .
N2 Fe1 N3 84.17(14) . .
N1 Fe1 N3 75.17(14) . .
N4 Fe1 N3 150.20(14) . .
O1 Fe1 Fe1 41.71(10) 3_675 3_675
O1 Fe1 Fe1 40.52(10) . 3_675
N2 Fe1 Fe1 143.05(11) . 3_675
N1 Fe1 Fe1 136.41(11) . 3_675
N4 Fe1 Fe1 103.67(10) . 3_675
N3 Fe1 Fe1 101.54(10) . 3_675
Fe1 O1 Fe1 97.8(2) 3_675 .
C26 N1 C25 110.4(4) . .
C26 N1 C24 112.0(4) . .
C25 N1 C24 111.1(4) . .
C26 N1 Fe1 107.6(3) . .
C25 N1 Fe1 105.5(3) . .
C24 N1 Fe1 110.0(3) . .
N2 C1 C2 120.9(5) . .
N2 C1 C24 119.0(4) . .
C2 C1 C24 120.0(4) . .
C3 C2 C1 119.2(5) . .
C2 C3 C4 119.9(5) . .
C5 C4 C3 118.3(5) . .
N2 C5 C4 122.4(5) . .
C1 N2 C5 119.4(4) . .
C1 N2 Fe1 115.2(3) . .
C5 N2 Fe1 125.4(3) . .
N3 C6 C7 123.4(5) . .
N3 C6 C25 116.6(4) . .
C7 C6 C25 120.0(4) . .
C8 C7 C6 119.3(5) . .
C7 C8 C9 120.0(5) . .
C8 C9 C14 123.5(5) . .
C8 C9 C10 118.0(5) . .
C14 C9 C10 118.5(5) . .
N3 C10 C11 120.6(4) . .
N3 C10 C9 120.7(4) . .
C11 C10 C9 118.6(4) . .
C12 C11 C10 120.6(5) . .
C11 C12 C13 120.7(5) . .
C14 C13 C12 120.5(5) . .
C13 C14 C9 121.0(5) . .
C6 N3 C10 118.5(4) . .
C6 N3 Fe1 113.6(3) . .
C10 N3 Fe1 127.7(3) . .
N4 C15 C16 123.5(5) . .
N4 C15 C26 116.5(4) . .
C16 C15 C26 120.0(4) . .
C17 C16 C15 119.2(5) . .
C16 C17 C18 119.6(5) . .
C17 C18 C19 118.9(5) . .
C17 C18 C23 122.8(5) . .
C19 C18 C23 118.2(5) . .
N4 C19 C20 119.8(4) . .
N4 C19 C18 120.6(4) . .
C20 C19 C18 119.6(4) . .
C21 C20 C19 120.1(5) . .
C20 C21 C22 120.8(5) . .
C23 C22 C21 120.0(5) . .
C22 C23 C18 121.2(5) . .
C15 N4 C19 118.1(4) . .
C15 N4 Fe1 114.4(3) . .
C19 N4 Fe1 127.3(3) . .
N1 C24 C1 115.0(4) . .
N1 C25 C6 109.6(4) . .
N1 C26 C15 111.4(4) . .
O11 Cl1 O12 116.7(5) . .
O11 Cl1 O14 111.8(3) . .
O12 Cl1 O14 109.0(3) . .
O11 Cl1 O13 107.4(5) . .
O12 Cl1 O13 102.1(5) . .
O14 Cl1 O13 109.2(3) . .
O22 Cl2 O22 113.0(5) 2_554 .
O22 Cl2 O21 107.4(3) 2_554 2_554
O22 Cl2 O21 109.1(4) . 2_554
O22 Cl2 O21 109.1(4) 2_554 .
O22 Cl2 O21 107.4(3) . .
O21 Cl2 O21 110.9(7) 2_554 .
N31 C31 C32 176.2(35) . .
C32 C32 C31 172.1(100) 3_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.897(3) 3_675
Fe1 O1 1.942(3) .
Fe1 N2 2.143(4) .
Fe1 N1 2.196(4) .
Fe1 N4 2.203(4) .
Fe1 N3 2.208(4) .
Fe1 Fe1 2.8926(13) 3_675
O1 Fe1 1.897(3) 3_675
N1 C26 1.470(6) .
N1 C25 1.494(6) .
N1 C24 1.497(6) .
C1 N2 1.342(6) .
C1 C2 1.392(7) .
C1 C24 1.511(7) .
C2 C3 1.373(7) .
C3 C4 1.383(8) .
C4 C5 1.374(7) .
C5 N2 1.345(6) .
C6 N3 1.327(6) .
C6 C7 1.407(7) .
C6 C25 1.503(7) .
C7 C8 1.344(7) .
C8 C9 1.411(7) .
C9 C14 1.415(7) .
C9 C10 1.431(7) .
C10 N3 1.373(6) .
C10 C11 1.408(7) .
C11 C12 1.362(7) .
C12 C13 1.400(8) .
C13 C14 1.348(8) .
C15 N4 1.329(6) .
C15 C16 1.399(7) .
C15 C26 1.506(7) .
C16 C17 1.359(7) .
C17 C18 1.396(7) .
C18 C19 1.415(7) .
C18 C23 1.427(7) .
C19 N4 1.386(6) .
C19 C20 1.413(7) .
C20 C21 1.367(7) .
C21 C22 1.412(8) .
C22 C23 1.351(8) .
Cl1 O11 1.344(5) .
Cl1 O12 1.362(6) .
Cl1 O14 1.429(4) .
Cl1 O13 1.443(6) .
Cl2 O22 1.403(4) 2_554
Cl2 O22 1.403(4) .
Cl2 O21 1.407(5) 2_554
Cl2 O21 1.407(5) .
N31 C31 1.136(4) .
C31 C32 1.493(4) .
C32 C32 0.56(3) 3_575
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
_geom_torsion_site_symmetry_4
O1 Fe1 O1 Fe1 0.0 3_675 3_675
N2 Fe1 O1 Fe1 -164.2(21) . 3_675
N1 Fe1 O1 Fe1 -178.55(15) . 3_675
N4 Fe1 O1 Fe1 105.41(15) . 3_675
N3 Fe1 O1 Fe1 -103.06(14) . 3_675
Fe1 Fe1 O1 Fe1 0.0 3_675 3_675
O1 Fe1 N1 C26 -99.2(35) 3_675 .
O1 Fe1 N1 C26 -61.7(3) . .
N2 Fe1 N1 C26 119.3(3) . .
N4 Fe1 N1 C26 31.8(3) . .
N3 Fe1 N1 C26 -154.3(3) . .
Fe1 Fe1 N1 C26 -63.0(3) 3_675 .
O1 Fe1 N1 C25 18.6(37) 3_675 .
O1 Fe1 N1 C25 56.1(3) . .
N2 Fe1 N1 C25 -122.9(3) . .
N4 Fe1 N1 C25 149.7(3) . .
N3 Fe1 N1 C25 -36.5(3) . .
Fe1 Fe1 N1 C25 54.8(4) 3_675 .
O1 Fe1 N1 C24 138.5(35) 3_675 .
O1 Fe1 N1 C24 176.1(3) . .
N2 Fe1 N1 C24 -3.0(3) . .
N4 Fe1 N1 C24 -90.4(3) . .
N3 Fe1 N1 C24 83.4(3) . .
Fe1 Fe1 N1 C24 174.7(3) 3_675 .
N2 C1 C2 C3 -0.3(7) . .
C24 C1 C2 C3 178.1(5) . .
C1 C2 C3 C4 0.6(8) . .
C2 C3 C4 C5 -0.5(8) . .
C3 C4 C5 N2 0.1(8) . .
C2 C1 N2 C5 -0.2(7) . .
C24 C1 N2 C5 -178.6(4) . .
C2 C1 N2 Fe1 -179.0(4) . .
C24 C1 N2 Fe1 2.7(6) . .
C4 C5 N2 C1 0.3(7) . .
C4 C5 N2 Fe1 178.9(4) . .
O1 Fe1 N2 C1 -178.2(3) 3_675 .
O1 Fe1 N2 C1 -14.2(24) . .
N1 Fe1 N2 C1 0.3(3) . .
N4 Fe1 N2 C1 76.5(3) . .
N3 Fe1 N2 C1 -75.6(3) . .
Fe1 Fe1 N2 C1 -177.1(2) 3_675 .
O1 Fe1 N2 C5 3.1(4) 3_675 .
O1 Fe1 N2 C5 167.1(20) . .
N1 Fe1 N2 C5 -178.4(4) . .
N4 Fe1 N2 C5 -102.2(4) . .
N3 Fe1 N2 C5 105.7(4) . .
Fe1 Fe1 N2 C5 4.2(5) 3_675 .
N3 C6 C7 C8 0.9(8) . .
C25 C6 C7 C8 178.6(5) . .
C6 C7 C8 C9 1.3(8) . .
C7 C8 C9 C14 178.2(5) . .
C7 C8 C9 C10 -1.9(8) . .
C8 C9 C10 N3 0.5(7) . .
C14 C9 C10 N3 -179.6(5) . .
C8 C9 C10 C11 179.6(5) . .
C14 C9 C10 C11 -0.5(7) . .
N3 C10 C11 C12 179.0(5) . .
C9 C10 C11 C12 -0.1(8) . .
C10 C11 C12 C13 0.5(8) . .
C11 C12 C13 C14 -0.3(9) . .
C12 C13 C14 C9 -0.3(9) . .
C8 C9 C14 C13 -179.4(6) . .
C10 C9 C14 C13 0.7(8) . .
C7 C6 N3 C10 -2.3(7) . .
C25 C6 N3 C10 179.9(4) . .
C7 C6 N3 Fe1 173.4(4) . .
C25 C6 N3 Fe1 -4.4(5) . .
C11 C10 N3 C6 -177.5(4) . .
C9 C10 N3 C6 1.5(7) . .
C11 C10 N3 Fe1 7.5(6) . .
C9 C10 N3 Fe1 -173.4(3) . .
O1 Fe1 N3 C6 -154.3(3) 3_675 .
O1 Fe1 N3 C6 -71.4(3) . .
N2 Fe1 N3 C6 105.4(3) . .
N1 Fe1 N3 C6 23.7(3) . .
N4 Fe1 N3 C6 35.7(5) . .
Fe1 Fe1 N3 C6 -111.6(3) 3_675 .
O1 Fe1 N3 C10 20.8(4) 3_675 .
O1 Fe1 N3 C10 103.8(4) . .
N2 Fe1 N3 C10 -79.5(4) . .
N1 Fe1 N3 C10 -161.2(4) . .
N4 Fe1 N3 C10 -149.1(4) . .
Fe1 Fe1 N3 C10 63.6(4) 3_675 .
N4 C15 C16 C17 2.4(8) . .
C26 C15 C16 C17 -175.2(5) . .
C15 C16 C17 C18 -4.0(8) . .
C16 C17 C18 C19 2.0(8) . .
C16 C17 C18 C23 -177.2(5) . .
C17 C18 C19 N4 1.7(7) . .
C23 C18 C19 N4 -179.0(4) . .
C17 C18 C19 C20 -176.7(5) . .
C23 C18 C19 C20 2.5(7) . .
N4 C19 C20 C21 179.4(4) . .
C18 C19 C20 C21 -2.1(7) . .
C19 C20 C21 C22 0.2(8) . .
C20 C21 C22 C23 1.4(8) . .
C21 C22 C23 C18 -0.9(8) . .
C17 C18 C23 C22 178.2(5) . .
C19 C18 C23 C22 -1.0(8) . .
C16 C15 N4 C19 1.3(7) . .
C26 C15 N4 C19 179.0(4) . .
C16 C15 N4 Fe1 -173.8(4) . .
C26 C15 N4 Fe1 3.9(5) . .
C20 C19 N4 C15 175.1(4) . .
C18 C19 N4 C15 -3.3(6) . .
C20 C19 N4 Fe1 -10.5(6) . .
C18 C19 N4 Fe1 171.1(3) . .
O1 Fe1 N4 C15 157.8(3) 3_675 .
O1 Fe1 N4 C15 74.6(3) . .
N2 Fe1 N4 C15 -101.7(3) . .
N1 Fe1 N4 C15 -20.3(3) . .
N3 Fe1 N4 C15 -32.4(5) . .
Fe1 Fe1 N4 C15 114.7(3) 3_675 .
O1 Fe1 N4 C19 -16.7(4) 3_675 .
O1 Fe1 N4 C19 -100.0(4) . .
N2 Fe1 N4 C19 83.8(4) . .
N1 Fe1 N4 C19 165.2(4) . .
N3 Fe1 N4 C19 153.1(3) . .
Fe1 Fe1 N4 C19 -59.8(4) 3_675 .
C26 N1 C24 C1 -114.4(5) . .
C25 N1 C24 C1 121.6(5) . .
Fe1 N1 C24 C1 5.2(5) . .
N2 C1 C24 N1 -5.5(7) . .
C2 C1 C24 N1 176.2(4) . .
C26 N1 C25 C6 161.7(4) . .
C24 N1 C25 C6 -73.4(5) . .
Fe1 N1 C25 C6 45.8(4) . .
N3 C6 C25 N1 -28.6(6) . .
C7 C6 C25 N1 153.5(4) . .
C25 N1 C26 C15 -154.6(4) . .
C24 N1 C26 C15 81.0(5) . .
Fe1 N1 C26 C15 -40.0(5) . .
N4 C15 C26 N1 25.0(6) . .
C16 C15 C26 N1 -157.3(4) . .
N31 C31 C32 C32 -28.9(1000) . 3_575
