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#$Date: 2022-09-15 13:59:16 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277875 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000054.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_8000054
loop_
_publ_author_name
'Haruna Torigoe'
'Hiroaki Hagiwara'
'Shinobu Arata'
'Masahiro Yamada'
'Naohide Matsumoto'
_publ_section_title
;
 Steep Spin-crossover and LIESST Effect of a New Fe(II) Complex with a
 Tridentate Ligand Derived from 2-Phenyl-4-formylimidazole and
 N-Methylethylenediamine
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              956
_journal_paper_doi               10.1246/cl.2005.956
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C26 H32 Cl2 Fe N8 O8 '
_chemical_formula_sum            'C26 H32 Cl2 Fe N8 O8'
_chemical_formula_weight         711.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.396(5)
_cell_length_b                   19.372(7)
_cell_length_c                   12.711(6)
_cell_measurement_reflns_used    18673
_cell_measurement_temperature    130.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3050(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28108
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6957
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0019Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                3556
_reflns_number_total             6957
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_original_formula_sum        'C26 H32 Cl2 Fe N8 O8 '
_cod_database_code               8000054
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
Fe(1) Fe 0.24434(5) 0.11217(3) 0.23598(5) 0.0412(2) Uani 1.00 1 d .
Cl(1) Cl -0.1324(1) -0.40576(6) 0.08274(9) 0.0542(4) Uani 1.00 1 d .
Cl(2) Cl -0.0598(1) -0.17013(6) 0.3496(1) 0.0600(4) Uani 1.00 1 d .
O(1) O -0.1388(4) -0.4610(2) 0.1548(3) 0.082(1) Uani 1.00 1 d .
O(2) O -0.2245(4) -0.3701(4) 0.0761(8) 0.239(4) Uani 1.00 1 d .
O(3) O -0.0504(4) -0.3570(2) 0.1124(4) 0.095(2) Uani 1.00 1 d .
O(4) O -0.101(1) -0.4304(3) -0.0114(5) 0.238(4) Uani 1.00 1 d .
O(5) O -0.1139(5) -0.2239(2) 0.3900(6) 0.143(2) Uani 1.00 1 d .
O(6) O -0.1320(4) -0.1168(2) 0.3094(3) 0.073(1) Uani 1.00 1 d .
O(7) O 0.0113(7) -0.1418(3) 0.4216(6) 0.197(3) Uani 1.00 1 d .
O(8) O 0.0032(5) -0.1907(3) 0.2639(5) 0.145(3) Uani 1.00 1 d .
N(1) N 0.1723(3) 0.1348(2) -0.0913(3) 0.043(1) Uani 1.00 1 d .
N(2) N 0.2075(3) 0.1234(2) 0.0794(3) 0.0369(9) Uani 1.00 1 d .
N(3) N 0.2549(3) 0.2108(2) 0.2242(3) 0.047(1) Uani 1.00 1 d .
N(4) N 0.2841(4) 0.1330(2) 0.3908(3) 0.069(1) Uani 1.00 1 d .
N(5) N -0.0690(3) 0.1002(2) 0.3494(3) 0.045(1) Uani 1.00 1 d .
N(6) N 0.0898(3) 0.1040(2) 0.2775(3) 0.040(1) Uani 1.00 1 d .
N(7) N 0.2377(3) 0.0142(2) 0.2572(3) 0.043(1) Uani 1.00 1 d .
N(8) N 0.4022(3) 0.0899(2) 0.2051(3) 0.052(1) Uani 1.00 1 d .
C(1) C 0.1208(3) -0.0272(2) 0.0418(3) 0.041(1) Uani 1.00 1 d .
C(2) C 0.1206(4) -0.0982(2) 0.0273(4) 0.051(1) Uani 1.00 1 d .
C(3) C 0.1766(4) -0.1275(2) -0.0535(4) 0.052(1) Uani 1.00 1 d .
C(4) C 0.2299(4) -0.0858(2) -0.1229(4) 0.048(1) Uani 1.00 1 d .
C(5) C 0.2306(4) -0.0151(2) -0.1102(3) 0.043(1) Uani 1.00 1 d .
C(6) C 0.1778(3) 0.0145(2) -0.0260(3) 0.035(1) Uani 1.00 1 d .
C(7) C 0.1845(3) 0.0890(2) -0.0099(3) 0.036(1) Uani 1.00 1 d .
C(8) C 0.1897(4) 0.2003(2) -0.0537(4) 0.047(1) Uani 1.00 1 d .
C(9) C 0.2118(3) 0.1933(2) 0.0505(3) 0.039(1) Uani 1.00 1 d .
C(10) C 0.2393(4) 0.2398(2) 0.1346(4) 0.044(1) Uani 1.00 1 d .
C(11) C 0.2821(5) 0.2500(3) 0.3201(4) 0.071(2) Uani 1.00 1 d .
C(12) C 0.2826(8) 0.2032(3) 0.4062(4) 0.107(3) Uani 1.00 1 d .
C(13) C 0.2801(6) 0.0858(3) 0.4741(4) 0.078(2) Uani 1.00 1 d .
C(14) C -0.0025(3) 0.2394(2) 0.1791(3) 0.039(1) Uani 1.00 1 d .
C(15) C -0.0218(4) 0.3080(2) 0.1550(4) 0.045(1) Uani 1.00 1 d .
C(16) C -0.0544(4) 0.3527(2) 0.2316(4) 0.050(1) Uani 1.00 1 d .
C(17) C -0.0676(4) 0.3289(2) 0.3317(4) 0.053(1) Uani 1.00 1 d .
C(18) C -0.0490(4) 0.2590(2) 0.3578(4) 0.055(1) Uani 1.00 1 d .
C(19) C -0.0148(4) 0.2144(2) 0.2794(3) 0.042(1) Uani 1.00 1 d .
C(20) C 0.0045(4) 0.1409(2) 0.3024(3) 0.042(1) Uani 1.00 1 d .
C(21) C -0.0305(4) 0.0346(2) 0.3547(4) 0.049(1) Uani 1.00 1 d .
C(22) C 0.0673(4) 0.0359(2) 0.3101(3) 0.045(1) Uani 1.00 1 d .
C(23) C 0.1532(4) -0.0125(2) 0.2957(4) 0.047(1) Uani 1.00 1 d .
C(24) C 0.3361(4) -0.0258(2) 0.2403(4) 0.051(1) Uani 1.00 1 d .
C(25) C 0.4021(4) 0.0178(2) 0.1684(4) 0.053(1) Uani 1.00 1 d .
C(26) C 0.4600(4) 0.1351(3) 0.1348(5) 0.075(2) Uani 1.00 1 d .
H(1) H 0.0825 -0.0073 0.0974 0.049 Uiso 1.00 1 c R
H(2) H 0.0817 -0.1269 0.0731 0.060 Uiso 1.00 1 c R
H(3) H 0.1785 -0.1763 -0.0612 0.061 Uiso 1.00 1 c R
H(4) H 0.2663 -0.1060 -0.1797 0.057 Uiso 1.00 1 c R
H(5) H 0.2669 0.0133 -0.1584 0.052 Uiso 1.00 1 c R
H(6) H 0.1546 0.1231 -0.1625 0.052 Uiso 1.00 1 c R
H(7) H 0.1869 0.2420 -0.0929 0.057 Uiso 1.00 1 c R
H(8) H 0.2455 0.2882 0.1247 0.053 Uiso 1.00 1 c R
H(9) H 0.3513 0.2705 0.3151 0.085 Uiso 1.00 1 c R
H(10) H 0.2297 0.2850 0.3297 0.085 Uiso 1.00 1 c R
H(11) H 0.3449 0.2139 0.4489 0.128 Uiso 1.00 1 c R
H(12) H 0.2197 0.2129 0.4439 0.128 Uiso 1.00 1 c R
H(13) H 0.3599 0.1298 0.3835 0.082 Uiso 1.00 1 c R
H(14) H 0.3350 0.0965 0.5257 0.093 Uiso 1.00 1 c R
H(15) H 0.2911 0.0404 0.4483 0.093 Uiso 1.00 1 c R
H(16) H 0.2112 0.0889 0.5040 0.093 Uiso 1.00 1 c R
H(17) H 0.0196 0.2089 0.1255 0.047 Uiso 1.00 1 c R
H(18) H -0.0126 0.3243 0.0854 0.054 Uiso 1.00 1 c R
H(19) H -0.0677 0.3999 0.2152 0.060 Uiso 1.00 1 c R
H(20) H -0.0896 0.3599 0.3845 0.063 Uiso 1.00 1 c R
H(21) H -0.0596 0.2427 0.4271 0.066 Uiso 1.00 1 c R
H(22) H -0.1363 0.1152 0.3745 0.054 Uiso 1.00 1 c R
H(23) H -0.0651 -0.0044 0.3837 0.058 Uiso 1.00 1 c R
H(24) H 0.1479 -0.0600 0.3130 0.056 Uiso 1.00 1 c R
H(25) H 0.3746 -0.0336 0.3053 0.061 Uiso 1.00 1 c R
H(26) H 0.3186 -0.0688 0.2081 0.061 Uiso 1.00 1 c R
H(27) H 0.4741 0.0009 0.1691 0.063 Uiso 1.00 1 c R
H(28) H 0.3716 0.0155 0.0988 0.063 Uiso 1.00 1 c R
H(29) H 0.4413 0.0906 0.2709 0.062 Uiso 1.00 1 c R
H(30) H 0.5345 0.1355 0.1552 0.090 Uiso 1.00 1 c R
H(31) H 0.4318 0.1806 0.1389 0.090 Uiso 1.00 1 c R
H(32) H 0.4509 0.1183 0.0648 0.090 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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
N(3) Fe(1) N(2) 80.3(1)
N(4) Fe(1) N(2) 162.5(1)
N(6) Fe(1) N(2) 94.9(1)
N(7) Fe(1) N(2) 103.5(1)
N(8) Fe(1) N(2) 90.9(1)
Fe(1) N(2) C(7) 143.9(3)
Fe(1) N(2) C(9) 110.5(3)
N(4) Fe(1) N(3) 82.2(2)
N(6) Fe(1) N(3) 99.6(1)
N(7) Fe(1) N(3) 176.2(2)
N(8) Fe(1) N(3) 97.2(2)
Fe(1) N(3) C(10) 119.9(3)
Fe(1) N(3) C(11) 117.7(3)
N(6) Fe(1) N(4) 87.7(2)
N(7) Fe(1) N(4) 94.0(2)
N(8) Fe(1) N(4) 91.7(2)
Fe(1) N(4) C(12) 109.1(3)
Fe(1) N(4) C(13) 125.6(3)
N(7) Fe(1) N(6) 80.8(1)
N(8) Fe(1) N(6) 162.9(1)
Fe(1) N(6) C(20) 142.8(3)
Fe(1) N(6) C(22) 110.5(3)
N(8) Fe(1) N(7) 82.3(2)
Fe(1) N(7) C(23) 119.5(3)
Fe(1) N(7) C(24) 117.5(3)
Fe(1) N(8) C(25) 105.6(3)
Fe(1) N(8) C(26) 119.0(3)
O(2) Cl(1) O(1) 111.3(4)
O(3) Cl(1) O(1) 112.8(3)
O(4) Cl(1) O(1) 109.2(3)
O(3) Cl(1) O(2) 105.8(4)
O(4) Cl(1) O(2) 113.7(6)
O(4) Cl(1) O(3) 103.7(5)
O(6) Cl(2) O(5) 112.1(3)
O(7) Cl(2) O(5) 111.9(4)
O(8) Cl(2) O(5) 111.7(4)
O(7) Cl(2) O(6) 109.0(3)
O(8) Cl(2) O(6) 106.3(3)
O(8) Cl(2) O(7) 105.6(4)
N(1) C(7) N(2) 109.4(3)
N(1) C(7) C(6) 122.1(4)
C(8) N(1) C(7) 109.0(3)
N(1) C(8) C(9) 105.8(4)
C(9) N(2) C(7) 105.6(3)
N(2) C(7) C(6) 128.4(4)
N(2) C(9) C(10) 115.0(4)
N(2) C(9) C(8) 110.2(4)
N(3) C(10) C(9) 114.4(4)
C(11) N(3) C(10) 122.4(4)
N(3) C(11) C(12) 107.7(4)
N(4) C(12) C(11) 121.5(5)
C(13) N(4) C(12) 122.5(4)
N(5) C(20) N(6) 110.2(4)
C(21) N(5) C(20) 108.9(4)
N(5) C(20) C(19) 122.8(4)
N(5) C(21) C(22) 106.3(4)
C(22) N(6) C(20) 105.4(4)
N(6) C(20) C(19) 126.9(4)
N(6) C(22) C(23) 114.6(4)
N(6) C(22) C(21) 109.1(4)
N(7) C(23) C(22) 114.0(4)
C(24) N(7) C(23) 122.6(4)
N(7) C(24) C(25) 105.4(4)
N(8) C(25) C(24) 109.5(4)
C(26) N(8) C(25) 111.8(4)
C(6) C(1) C(2) 119.4(4)
C(1) C(2) C(3) 120.4(4)
C(1) C(6) C(7) 121.0(4)
C(1) C(6) C(5) 119.9(4)
C(2) C(3) C(4) 119.9(4)
C(3) C(4) C(5) 120.5(4)
C(4) C(5) C(6) 119.7(4)
C(5) C(6) C(7) 119.1(4)
C(8) C(9) C(10) 134.8(4)
C(19) C(14) C(15) 121.2(4)
C(14) C(15) C(16) 120.1(4)
C(14) C(19) C(20) 120.0(4)
C(14) C(19) C(18) 119.3(4)
C(15) C(16) C(17) 119.6(4)
C(16) C(17) C(18) 121.3(4)
C(17) C(18) C(19) 118.5(4)
C(18) C(19) C(20) 120.6(4)
C(21) C(22) C(23) 136.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) N(2) 2.037(3)
Fe(1) N(3) 1.922(4)
Fe(1) N(4) 2.051(4)
Fe(1) N(6) 2.012(4)
Fe(1) N(7) 1.919(4)
Fe(1) N(8) 2.057(4)
Cl(1) O(1) 1.413(4)
Cl(1) O(2) 1.335(6)
Cl(1) O(3) 1.427(4)
Cl(1) O(4) 1.360(7)
Cl(2) O(5) 1.352(6)
Cl(2) O(6) 1.448(4)
Cl(2) O(7) 1.362(8)
Cl(2) O(8) 1.420(7)
N(1) C(7) 1.367(5)
N(1) C(8) 1.370(6)
N(2) C(7) 1.337(5)
N(2) C(9) 1.403(5)
N(3) C(10) 1.278(6)
N(3) C(11) 1.464(6)
N(4) C(12) 1.373(7)
N(4) C(13) 1.401(7)
N(5) C(20) 1.361(6)
N(5) C(21) 1.358(6)
N(6) C(20) 1.325(6)
N(6) C(22) 1.415(5)
N(7) C(23) 1.281(6)
N(7) C(24) 1.468(6)
N(8) C(25) 1.473(6)
N(8) C(26) 1.458(7)
C(1) C(2) 1.388(6)
C(1) C(6) 1.392(6)
C(2) C(1) 1.388(6)
C(2) C(3) 1.383(7)
C(3) C(4) 1.383(7)
C(4) C(5) 1.378(6)
C(5) C(6) 1.399(6)
C(6) C(1) 1.392(6)
C(6) C(7) 1.460(6)
C(8) C(9) 1.349(6)
C(9) C(10) 1.430(6)
C(11) N(3) 1.464(6)
C(11) C(12) 1.421(8)
C(12) C(11) 1.421(8)
C(14) C(15) 1.383(6)
C(14) C(19) 1.378(6)
C(15) C(16) 1.375(7)
C(16) C(17) 1.369(7)
C(17) C(18) 1.410(7)
C(18) C(19) 1.396(6)
C(19) C(20) 1.470(6)
C(21) C(22) 1.358(7)
C(22) C(23) 1.435(7)
C(24) C(25) 1.508(7)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Fe(1) C(7) 3.216(4) .
Fe(1) C(9) 2.849(4) .
Fe(1) C(10) 2.787(4) .
Fe(1) C(11) 2.907(5) .
Fe(1) C(12) 2.817(6) .
Fe(1) C(13) 3.085(5) .
Fe(1) C(20) 3.171(5) .
Fe(1) C(22) 2.837(5) .
Fe(1) C(23) 2.783(5) .
Fe(1) C(24) 2.904(5) .
Fe(1) C(25) 2.834(5) .
Fe(1) C(26) 3.043(6) .
Cl(2) N(1) 3.583(4) 55503
O(1) O(2) 2.270(8) .
O(1) O(3) 2.366(6) .
O(1) O(4) 2.262(7) .
O(1) N(8) 3.514(6) 54502
O(1) C(4) 3.436(6) 44504
O(1) C(5) 3.482(6) 44504
O(1) C(13) 3.457(7) 44404
O(2) O(3) 2.204(7) .
O(2) O(4) 2.26(1) .
O(2) N(5) 2.822(7) 44502
O(2) C(8) 3.331(8) 55503
O(3) O(4) 2.193(8) .
O(3) N(4) 3.308(7) 54502
O(3) N(8) 3.080(6) 54502
O(3) C(8) 3.558(6) 55503
O(3) C(12) 3.53(1) 54502
O(3) C(26) 3.365(8) 54502
O(4) C(13) 3.36(1) 44404
O(4) C(15) 3.386(9) 55503
O(4) C(24) 3.333(8) 44404
O(5) O(6) 2.323(6) .
O(5) O(7) 2.248(9) .
O(5) O(8) 2.294(9) .
O(5) C(12) 3.42(1) 55603
O(5) C(26) 3.353(7) 54502
O(6) O(7) 2.288(9) .
O(6) O(8) 2.295(7) .
O(6) N(1) 2.819(5) 55503
O(6) C(13) 3.419(7) 55603
O(6) C(21) 3.234(6) .
O(7) O(8) 2.216(9) .
O(7) N(5) 3.077(8) 55603
O(7) C(20) 3.521(8) 55603
O(7) C(21) 3.555(8) .
O(7) C(21) 3.521(8) 55603
O(7) C(23) 3.486(9) .
O(8) N(1) 3.218(7) 55503
O(8) N(3) 3.553(7) 54502
O(8) C(8) 3.522(8) 55503
O(8) C(11) 3.125(9) 54502
N(1) Cl(2) 3.583(4) 55503
N(1) O(6) 2.819(5) 55503
N(1) O(8) 3.218(7) 55503
N(1) N(2) 2.207(5) .
N(1) C(5) 3.004(6) .
N(1) C(6) 2.474(5) .
N(1) C(9) 2.169(5) .
N(1) C(10) 3.591(6) .
N(1) C(17) 3.478(6) 55404
N(2) N(3) 2.553(5) .
N(2) N(6) 2.982(5) .
N(2) N(7) 3.108(5) .
N(2) N(8) 2.917(5) .
N(2) C(1) 3.140(5) .
N(2) C(6) 2.519(5) .
N(2) C(8) 2.257(6) .
N(2) C(10) 2.389(5) .
N(2) C(25) 3.329(6) .
N(2) C(26) 3.191(6) .
N(3) O(8) 3.553(7) 55502
N(3) N(4) 2.613(6) .
N(3) N(6) 3.005(5) .
N(3) N(8) 2.986(5) .
N(3) C(8) 3.599(6) .
N(3) C(9) 2.278(6) .
N(3) C(12) 2.330(7) .
N(3) C(14) 3.268(6) .
N(3) C(19) 3.444(6) .
N(3) C(20) 3.562(6) .
N(3) C(26) 3.182(7) .
N(4) O(3) 3.308(7) 55502
N(4) N(6) 2.815(6) .
N(4) N(7) 2.905(5) .
N(4) N(8) 2.946(6) .
N(4) C(11) 2.437(7) .
N(4) C(22) 3.407(7) .
N(4) C(23) 3.448(6) .
N(5) O(2) 2.822(7) 45502
N(5) O(7) 3.077(8) 55603
N(5) N(6) 2.203(5) .
N(5) C(4) 3.451(6) 55503
N(5) C(14) 3.574(5) .
N(5) C(18) 3.087(6) .
N(5) C(19) 2.486(5) .
N(5) C(22) 2.174(6) .
N(6) N(7) 2.548(5) .
N(6) C(12) 3.431(8) .
N(6) C(13) 3.388(7) .
N(6) C(14) 3.105(5) .
N(6) C(19) 2.502(5) .
N(6) C(21) 2.260(6) .
N(6) C(23) 2.398(6) .
N(7) N(8) 2.617(5) .
N(7) C(1) 3.152(5) .
N(7) C(13) 3.113(6) .
N(7) C(22) 2.280(6) .
N(7) C(25) 2.368(6) .
N(8) O(1) 3.514(6) 55502
N(8) O(3) 3.080(6) 55502
N(8) C(24) 2.434(6) .
C(1) N(2) 3.140(5) .
C(1) N(7) 3.152(5) .
C(1) C(1) 3.312(6) 55503
C(1) C(3) 2.405(6) .
C(1) C(4) 2.777(6) .
C(1) C(5) 2.417(6) .
C(1) C(7) 2.482(6) .
C(1) C(23) 3.249(6) .
C(2) C(4) 2.395(7) .
C(2) C(5) 2.773(7) .
C(2) C(6) 2.401(6) .
C(3) C(1) 2.405(6) .
C(3) C(5) 2.397(6) .
C(3) C(6) 2.773(6) .
C(3) C(14) 3.412(6) 55503
C(4) O(1) 3.436(6) 54404
C(4) N(5) 3.451(6) 55503
C(4) C(1) 2.777(6) .
C(4) C(6) 2.402(6) .
C(5) O(1) 3.482(6) 54404
C(5) C(1) 2.417(6) .
C(5) C(7) 2.465(6) .
C(7) C(1) 2.482(6) .
C(7) C(8) 2.228(6) .
C(7) C(9) 2.182(6) .
C(7) C(10) 3.503(6) .
C(8) O(2) 3.331(8) 55503
C(8) O(3) 3.558(6) 55503
C(8) O(8) 3.522(8) 55503
C(8) C(10) 2.566(6) .
C(8) C(17) 3.440(7) 55404
C(8) C(18) 3.557(7) 55404
C(9) C(14) 3.296(6) .
C(9) C(26) 3.411(7) .
C(10) C(11) 2.405(7) .
C(10) C(12) 3.544(7) .
C(10) C(14) 3.072(6) .
C(10) C(15) 3.516(6) .
C(10) C(26) 3.405(7) .
C(11) Fe(1) 2.907(5) .
C(11) O(8) 3.125(9) 55502
C(11) N(4) 2.437(7) .
C(11) C(10) 2.405(7) .
C(12) O(3) 3.53(1) 55502
C(12) O(5) 3.42(1) 55603
C(12) C(13) 2.433(8) .
C(13) O(1) 3.457(7) 54504
C(13) O(4) 3.36(1) 54504
C(13) O(6) 3.419(7) 55603
C(13) C(22) 3.437(8) .
C(13) C(23) 3.312(7) .
C(14) C(3) 3.412(6) 55503
C(14) C(16) 2.390(6) .
C(14) C(17) 2.744(6) .
C(14) C(18) 2.395(6) .
C(14) C(20) 2.468(6) .
C(15) O(4) 3.386(9) 55503
C(15) C(17) 2.372(7) .
C(15) C(18) 2.780(7) .
C(15) C(19) 2.406(6) .
C(16) C(18) 2.422(7) .
C(16) C(19) 2.787(6) .
C(16) C(24) 3.594(6) 55502
C(17) N(1) 3.478(6) 45504
C(17) C(8) 3.440(7) 45504
C(17) C(19) 2.412(6) .
C(18) C(8) 3.557(7) 45504
C(18) C(20) 2.491(6) .
C(20) O(7) 3.521(8) 55603
C(20) C(21) 2.213(6) .
C(20) C(22) 2.181(6) .
C(20) C(23) 3.500(6) .
C(21) O(7) 3.521(8) 55603
C(21) C(23) 2.591(7) .
C(23) C(1) 3.249(6) .
C(23) C(24) 2.413(7) .
C(23) C(25) 3.585(7) .
C(24) O(4) 3.333(8) 54504
C(24) C(16) 3.594(6) 54502
C(25) C(26) 2.427(7) .
C(26) O(3) 3.365(8) 55502
C(26) O(5) 3.353(7) 55502
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
N(3) Fe(1) N(2) C(7) 176.8(5)
N(3) Fe(1) N(2) C(9) 1.0(3)
N(4) Fe(1) N(2) C(7) 178.0(3)
N(4) Fe(1) N(2) C(9) 2.2(5)
N(6) Fe(1) N(2) C(7) -84.3(5)
N(6) Fe(1) N(2) C(9) 99.9(3)
N(7) Fe(1) N(2) C(7) -2.6(5)
N(7) Fe(1) N(2) C(9) -178.4(2)
N(8) Fe(1) N(2) C(7) 79.6(5)
N(8) Fe(1) N(2) C(9) -96.2(3)
N(2) Fe(1) N(3) C(10) -1.5(3)
N(2) Fe(1) N(3) C(11) 179.1(4)
N(4) Fe(1) N(3) C(10) 178.8(4)
N(4) Fe(1) N(3) C(11) -0.6(4)
N(6) Fe(1) N(3) C(10) -94.9(4)
N(6) Fe(1) N(3) C(11) 85.7(4)
N(8) Fe(1) N(3) C(10) 88.1(4)
N(8) Fe(1) N(3) C(11) -91.3(4)
N(2) Fe(1) N(4) C(12) 6.7(9)
N(2) Fe(1) N(4) C(13) 168.1(4)
N(3) Fe(1) N(4) C(12) 7.9(5)
N(3) Fe(1) N(4) C(13) 169.3(5)
N(6) Fe(1) N(4) C(12) -92.1(5)
N(6) Fe(1) N(4) C(13) 69.3(5)
N(7) Fe(1) N(4) C(12) -172.7(5)
N(7) Fe(1) N(4) C(13) -11.3(5)
N(8) Fe(1) N(4) C(12) 104.9(5)
N(8) Fe(1) N(4) C(13) -93.7(5)
N(2) Fe(1) N(6) C(20) -85.8(5)
N(2) Fe(1) N(6) C(22) 109.8(3)
N(3) Fe(1) N(6) C(20) -4.9(5)
N(3) Fe(1) N(6) C(22) -169.2(2)
N(4) Fe(1) N(6) C(20) 76.8(5)
N(4) Fe(1) N(6) C(22) -87.6(3)
N(7) Fe(1) N(6) C(20) 171.2(5)
N(7) Fe(1) N(6) C(22) 6.9(2)
N(8) Fe(1) N(6) C(20) 164.9(3)
N(8) Fe(1) N(6) C(22) 0.6(5)
N(2) Fe(1) N(7) C(23) -99.8(3)
N(2) Fe(1) N(7) C(24) 87.5(3)
N(4) Fe(1) N(7) C(23) 80.0(3)
N(4) Fe(1) N(7) C(24) -92.7(3)
N(6) Fe(1) N(7) C(23) -7.0(3)
N(6) Fe(1) N(7) C(24) -179.7(3)
N(8) Fe(1) N(7) C(23) 171.1(3)
N(8) Fe(1) N(7) C(24) -1.5(3)
N(2) Fe(1) N(8) C(25) -77.5(3)
N(2) Fe(1) N(8) C(26) 49.1(4)
N(3) Fe(1) N(8) C(25) -157.8(3)
N(3) Fe(1) N(8) C(26) -31.2(4)
N(4) Fe(1) N(8) C(25) 119.9(3)
N(4) Fe(1) N(8) C(26) -113.6(4)
N(6) Fe(1) N(8) C(25) 32.3(6)
N(6) Fe(1) N(8) C(26) 158.9(3)
N(7) Fe(1) N(8) C(25) 26.1(3)
N(7) Fe(1) N(8) C(26) 152.6(4)
C(8) N(1) C(7) N(2) 1.1(5)
C(8) N(1) C(7) C(6) -176.0(4)
C(7) N(1) C(8) C(9) -0.3(5)
Fe(1) N(2) C(7) N(1) -177.3(4)
Fe(1) N(2) C(7) C(6) -0.4(6)
C(9) N(2) C(7) N(1) -1.3(4)
C(9) N(2) C(7) C(6) 175.5(4)
Fe(1) N(2) C(9) C(8) 178.6(3)
Fe(1) N(2) C(9) C(10) -0.5(5)
C(7) N(2) C(9) C(8) 1.2(5)
C(7) N(2) C(9) C(10) -177.9(4)
Fe(1) N(3) C(10) C(9) 1.7(6)
C(11) N(3) C(10) C(9) -179.0(4)
Fe(1) N(3) C(11) C(12) -6.6(7)
C(10) N(3) C(11) C(12) 174.0(5)
Fe(1) N(4) C(12) C(11) -15(1)
C(13) N(4) C(12) C(11) -177.2(7)
C(21) N(5) C(20) N(6) -0.5(5)
C(21) N(5) C(20) C(19) 176.7(4)
C(20) N(5) C(21) C(22) -0.1(4)
Fe(1) N(6) C(20) N(5) -164.1(4)
Fe(1) N(6) C(20) C(19) 18.9(8)
C(22) N(6) C(20) N(5) 0.7(4)
C(22) N(6) C(20) C(19) -176.3(4)
Fe(1) N(6) C(22) C(21) 169.5(3)
Fe(1) N(6) C(22) C(23) -6.4(5)
C(20) N(6) C(22) C(21) -0.8(5)
C(20) N(6) C(22) C(23) -176.6(4)
Fe(1) N(7) C(23) C(22) 5.2(5)
C(24) N(7) C(23) C(22) 177.5(3)
Fe(1) N(7) C(24) C(25) -22.8(5)
C(23) N(7) C(24) C(25) 164.8(4)
Fe(1) N(8) C(25) C(24) -46.0(4)
C(26) N(8) C(25) C(24) -176.8(4)
C(6) C(1) C(2) C(3) 0.2(5)
C(2) C(1) C(6) C(5) 2.4(6)
C(2) C(1) C(6) C(7) -176.8(4)
C(1) C(2) C(3) C(4) -2.5(7)
C(2) C(3) C(4) C(5) 2.1(7)
C(3) C(4) C(5) C(6) 0.5(7)
C(4) C(5) C(6) C(1) -2.8(6)
C(4) C(5) C(6) C(7) 176.4(4)
C(1) C(6) C(7) N(1) -136.5(4)
C(1) C(6) C(7) N(2) 47.0(6)
C(5) C(6) C(7) N(1) 44.3(6)
C(5) C(6) C(7) N(2) -132.3(5)
N(1) C(8) C(9) N(2) -0.5(5)
N(1) C(8) C(9) C(10) 178.3(5)
N(2) C(9) C(10) N(3) -0.7(6)
C(8) C(9) C(10) N(3) -179.5(5)
N(3) C(11) C(12) N(4) 14(1)
C(19) C(14) C(15) C(16) -0.3(6)
C(15) C(14) C(19) C(18) 1.0(7)
C(15) C(14) C(19) C(20) 179.0(4)
C(14) C(15) C(16) C(17) 0.0(6)
C(15) C(16) C(17) C(18) -0.4(7)
C(16) C(17) C(18) C(19) 1.1(8)
C(17) C(18) C(19) C(14) -1.4(7)
C(17) C(18) C(19) C(20) -179.4(4)
C(14) C(19) C(20) N(5) -127.1(5)
C(14) C(19) C(20) N(6) 49.6(6)
C(18) C(19) C(20) N(5) 50.8(6)
C(18) C(19) C(20) N(6) -132.5(5)
N(5) C(21) C(22) N(6) 0.5(5)
N(5) C(21) C(22) C(23) 175.1(5)
N(6) C(22) C(23) N(7) 1.2(6)
C(21) C(22) C(23) N(7) -173.1(5)
N(7) C(24) C(25) N(8) 44.8(5)
