#------------------------------------------------------------------------------
#$Date: 2019-06-20 12:48:21 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/15/1551575.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_1551575
loop_
_publ_author_name
'IDE, Yuki'
'YAMADA, Yuya'
'MORI, Shigeki'
'IKEUE, Takahisa'
_publ_section_title
;
 Crystal Structure of a Six-coordinated
 (2,3,7,8,12,13,17,18-Octaethylporphyrinato)iron(III) Complex with Two
 4-Methylpyridine N-Oxides
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              25
_journal_paper_doi               10.2116/xraystruct.33.25
_journal_volume                  33
_journal_year                    2017
_chemical_formula_moiety         'C48 H58 Fe N6 O2, B F4'
_chemical_formula_sum            'C48 H58 B F4 Fe N6 O2'
_chemical_formula_weight         893.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                90.870(2)
_cell_angle_beta                 92.579(2)
_cell_angle_gamma                93.419(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9064(2)
_cell_length_b                   13.7091(4)
_cell_length_c                   20.7535(6)
_cell_measurement_reflns_used    17271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.00
_cell_volume                     2242.83(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.769
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10829
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+1.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8089
_reflns_number_total             10829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            33_25_2.txt
_cod_data_source_block           shelxl
_cod_database_code               1551575
_publcif_datablock.id            {4134f2b8-ffda-4b33-9725-03a9fe51f047}
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.992
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes y
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.5000 0.01222(10) Uani 1 2 d S . P . .
Fe2 Fe 0.0000 0.0000 0.0000 0.01368(10) Uani 1 2 d S . P . .
O1 O -0.13049(18) 0.54784(11) 0.41767(7) 0.0181(3) Uani 1 1 d . . . . .
N1 N -0.1708(2) 0.38155(12) 0.50136(8) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.1561(2) 0.42245(12) 0.44598(8) 0.0135(4) Uani 1 1 d . . . . .
N3 N -0.0376(2) 0.57525(13) 0.36781(8) 0.0165(4) Uani 1 1 d . . . . .
N4 N 0.1553(2) -0.04427(12) -0.06963(8) 0.0156(4) Uani 1 1 d . . . . .
N5 N 0.1770(2) 0.10930(12) 0.02709(8) 0.0145(4) Uani 1 1 d . . . . .
C1 C -0.3243(3) 0.37637(15) 0.53024(10) 0.0153(4) Uani 1 1 d . . . . .
C2 C -0.4064(3) 0.27949(15) 0.52018(10) 0.0161(4) Uani 1 1 d . . . . .
C3 C -0.3004(3) 0.22677(15) 0.48536(10) 0.0174(4) Uani 1 1 d . . . . .
C4 C -0.1532(3) 0.29151(14) 0.47328(10) 0.0151(4) Uani 1 1 d . . . . .
C5 C -0.0156(3) 0.26714(15) 0.43839(10) 0.0157(4) Uani 1 1 d . . . . .
H5 H -0.0197 0.2023 0.4214 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1279(3) 0.32643(14) 0.42528(10) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.2692(3) 0.29774(15) 0.38904(10) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.3822(3) 0.37693(15) 0.38821(10) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.3116(3) 0.45417(15) 0.42418(9) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.3892(3) 0.54744(15) 0.43612(10) 0.0145(4) Uani 1 1 d . . . . .
H10 H 0.4981 0.5598 0.4194 0.017 Uiso 1 1 calc R U . . .
C11 C -0.5731(3) 0.24643(16) 0.54697(11) 0.0202(5) Uani 1 1 d . . . . .
H11A H -0.6251 0.1912 0.5202 0.024 Uiso 1 1 calc R U . . .
H11B H -0.6504 0.3006 0.5444 0.024 Uiso 1 1 calc R U . . .
C12 C -0.5547(4) 0.2144(2) 0.61667(14) 0.0452(8) Uani 1 1 d . . . . .
H12A H -0.5063 0.2694 0.6436 0.054 Uiso 1 1 calc R U . . .
H12B H -0.4796 0.1602 0.6195 0.054 Uiso 1 1 calc R U . . .
H12C H -0.6664 0.1931 0.6318 0.054 Uiso 1 1 calc R U . . .
C13 C -0.3236(3) 0.12181(16) 0.46365(12) 0.0277(6) Uani 1 1 d . . . . .
H13A H -0.2819 0.1156 0.4196 0.033 Uiso 1 1 calc R U . . .
H13B H -0.4461 0.1019 0.4615 0.033 Uiso 1 1 calc R U . . .
C14 C -0.2316(4) 0.05285(19) 0.50752(17) 0.0493(8) Uani 1 1 d . . . . .
H14A H -0.2781 0.0548 0.5505 0.059 Uiso 1 1 calc R U . . .
H14B H -0.1105 0.0730 0.5108 0.059 Uiso 1 1 calc R U . . .
H14C H -0.2467 -0.0138 0.4896 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2833(3) 0.19950(16) 0.35760(11) 0.0245(5) Uani 1 1 d . . . . .
H15A H 0.2136 0.1501 0.3806 0.029 Uiso 1 1 calc R U . . .
H15B H 0.4027 0.1816 0.3616 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2260(4) 0.1970(2) 0.28701(13) 0.0408(7) Uani 1 1 d . . . . .
H16A H 0.3059 0.2377 0.2627 0.049 Uiso 1 1 calc R U . . .
H16B H 0.1127 0.2221 0.2822 0.049 Uiso 1 1 calc R U . . .
H16C H 0.2223 0.1296 0.2704 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5473(3) 0.38566(16) 0.35536(10) 0.0186(4) Uani 1 1 d . . . . .
H17A H 0.5844 0.3193 0.3462 0.022 Uiso 1 1 calc R U . . .
H17B H 0.6343 0.4195 0.3849 0.022 Uiso 1 1 calc R U . . .
C18 C 0.5362(3) 0.44166(18) 0.29220(11) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.4454 0.4110 0.2637 0.033 Uiso 1 1 calc R U . . .
H18B H 0.6444 0.4403 0.2710 0.033 Uiso 1 1 calc R U . . .
H18C H 0.5117 0.5096 0.3014 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0030(3) 0.50849(17) 0.32299(10) 0.0217(5) Uani 1 1 d . . . . .
H19 H -0.0434 0.4423 0.3268 0.026 Uiso 1 1 calc R U . . .
C20 C 0.0913(3) 0.53634(19) 0.27150(11) 0.0279(5) Uani 1 1 d . . . . .
H20 H 0.1143 0.4891 0.2396 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1530(3) 0.6326(2) 0.26556(11) 0.0283(6) Uani 1 1 d . . . . .
C22 C 0.1140(3) 0.69870(18) 0.31289(12) 0.0278(6) Uani 1 1 d . . . . .
H22 H 0.1535 0.7653 0.3101 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0190(3) 0.66959(16) 0.36385(11) 0.0219(5) Uani 1 1 d . . . . .
H23 H -0.0065 0.7157 0.3961 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2569(3) 0.6630(2) 0.20918(13) 0.0421(7) Uani 1 1 d . . . . .
H24A H 0.3688 0.6361 0.2138 0.051 Uiso 1 1 calc R U . . .
H24B H 0.2702 0.7345 0.2082 0.051 Uiso 1 1 calc R U . . .
H24C H 0.1990 0.6382 0.1690 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1224(3) -0.12103(15) -0.11256(10) 0.0164(4) Uani 1 1 d . . . . .
C26 C 0.2633(3) -0.12840(15) -0.15427(10) 0.0178(4) Uani 1 1 d . . . . .
C27 C 0.3823(3) -0.05602(15) -0.13488(10) 0.0176(4) Uani 1 1 d . . . . .
C28 C 0.3144(3) -0.00413(15) -0.08215(10) 0.0154(4) Uani 1 1 d . . . . .
C29 C 0.3960(3) 0.07525(15) -0.04834(10) 0.0164(4) Uani 1 1 d . . . . .
H29 H 0.5071 0.0947 -0.0607 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3323(3) 0.12875(14) 0.00134(10) 0.0146(4) Uani 1 1 d . . . . .
C31 C 0.4167(3) 0.21393(15) 0.03276(10) 0.0171(4) Uani 1 1 d . . . . .
C32 C 0.3107(3) 0.24654(15) 0.07704(10) 0.0188(5) Uani 1 1 d D . . . .
C33 C 0.1608(3) 0.17932(14) 0.07422(10) 0.0152(4) Uani 1 1 d . . . . .
C34 C 0.0239(3) 0.18354(15) 0.11374(10) 0.0164(4) Uani 1 1 d . . . . .
H34 H 0.0306 0.2349 0.1452 0.020 Uiso 1 1 calc R U . . .
C35 C 0.2730(3) -0.20089(17) -0.20877(11) 0.0232(5) Uani 1 1 d . . . . .
H35A H 0.1851 -0.2545 -0.2042 0.028 Uiso 1 1 calc R U . . .
H35B H 0.3851 -0.2295 -0.2059 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2480(4) -0.1554(2) -0.27452(12) 0.0390(7) Uani 1 1 d . . . . .
H36A H 0.3460 -0.1109 -0.2826 0.047 Uiso 1 1 calc R U . . .
H36B H 0.1450 -0.1190 -0.2755 0.047 Uiso 1 1 calc R U . . .
H36C H 0.2369 -0.2071 -0.3079 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5500(3) -0.03124(16) -0.16312(11) 0.0220(5) Uani 1 1 d . . . . .
H37A H 0.5831 -0.0882 -0.1885 0.026 Uiso 1 1 calc R U . . .
H37B H 0.6367 -0.0184 -0.1276 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5484(3) 0.05810(18) -0.20678(13) 0.0320(6) Uani 1 1 d . . . . .
H38A H 0.5232 0.1158 -0.1813 0.038 Uiso 1 1 calc R U . . .
H38B H 0.4614 0.0465 -0.2416 0.038 Uiso 1 1 calc R U . . .
H38C H 0.6597 0.0690 -0.2253 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5892(3) 0.25656(16) 0.01651(11) 0.0218(5) Uani 1 1 d . . . . .
H39A H 0.6649 0.2027 0.0099 0.026 Uiso 1 1 calc R U . . .
H39B H 0.6376 0.2973 0.0534 0.026 Uiso 1 1 calc R U . . .
C40 C 0.5840(3) 0.31904(19) -0.04406(12) 0.0339(6) Uani 1 1 d . . . . .
H40A H 0.5079 0.3720 -0.0381 0.041 Uiso 1 1 calc R U . . .
H40B H 0.5425 0.2782 -0.0813 0.041 Uiso 1 1 calc R U . . .
H40C H 0.6983 0.3469 -0.0516 0.041 Uiso 1 1 calc R U . . .
C41 C 0.350(2) 0.3308(8) 0.1234(7) 0.020(2) Uani 0.5021(16) 1 d D U P A 1
H41A H 0.4568 0.3203 0.1484 0.024 Uiso 0.5021(16) 1 calc R U P A 1
H41B H 0.2581 0.3335 0.1540 0.024 Uiso 0.5021(16) 1 calc R U P A 1
C42 C 0.3683(6) 0.4271(3) 0.0888(2) 0.0261(11) Uani 0.5021(16) 1 d D U P A 1
H42A H 0.4719 0.4292 0.0645 0.039 Uiso 0.5021(16) 1 calc R U P A 1
H42B H 0.3750 0.4811 0.1204 0.039 Uiso 0.5021(16) 1 calc R U P A 1
H42C H 0.2699 0.4332 0.0590 0.039 Uiso 0.5021(16) 1 calc R U P A 1
C41A C 0.318(2) 0.3432(9) 0.1151(8) 0.031(3) Uani 0.4979(16) 1 d D U P A 2
H41C H 0.4374 0.3693 0.1196 0.037 Uiso 0.4979(16) 1 calc R U P A 2
H41D H 0.2788 0.3302 0.1590 0.037 Uiso 0.4979(16) 1 calc R U P A 2
C42A C 0.2093(8) 0.4224(4) 0.0841(3) 0.0431(15) Uani 0.4979(16) 1 d D U P A 2
H42D H 0.2448 0.4346 0.0402 0.065 Uiso 0.4979(16) 1 calc R U P A 2
H42E H 0.2252 0.4830 0.1099 0.065 Uiso 0.4979(16) 1 calc R U P A 2
H42F H 0.0893 0.3995 0.0827 0.065 Uiso 0.4979(16) 1 calc R U P A 2
O2 O 0.12193(18) -0.09093(10) 0.06512(7) 0.0193(3) Uani 0.5021(16) 1 d D . P A
1
N6 N 0.025(4) -0.1444(18) 0.1037(12) 0.019(4) Uani 0.5021(16) 1 d D . P A 1
C43 C -0.0060(7) -0.0993(4) 0.1602(2) 0.0172(10) Uani 0.5021(16) 1 d . . P A 1
H43 H 0.0412 -0.0353 0.1706 0.021 Uiso 0.5021(16) 1 calc R U P A 1
C44 C -0.1083(6) -0.1495(4) 0.2016(2) 0.0239(10) Uani 0.5021(16) 1 d . . P A 1
H44 H -0.1288 -0.1210 0.2423 0.029 Uiso 0.5021(16) 1 calc R U P A 1
C45 C -0.1816(16) -0.2403(14) 0.1852(8) 0.025(2) Uani 0.5021(16) 1 d . . P A 1
C46 C -0.1452(7) -0.2815(4) 0.1254(3) 0.0238(13) Uani 0.5021(16) 1 d . . P A 1
H46 H -0.1929 -0.3446 0.1129 0.029 Uiso 0.5021(16) 1 calc R U P A 1
C47 C -0.0404(9) -0.2305(5) 0.0848(3) 0.0190(13) Uani 0.5021(16) 1 d . . P A 1
H47 H -0.0161 -0.2573 0.0440 0.023 Uiso 0.5021(16) 1 calc R U P A 1
C48 C -0.2919(6) -0.2979(4) 0.2300(3) 0.0380(14) Uani 0.5021(16) 1 d . . P A 1
H48A H -0.2271 -0.3091 0.2703 0.057 Uiso 0.5021(16) 1 calc R U P A 1
H48B H -0.3295 -0.3609 0.2096 0.057 Uiso 0.5021(16) 1 calc R U P A 1
H48C H -0.3910 -0.2614 0.2393 0.057 Uiso 0.5021(16) 1 calc R U P A 1
F1 F -0.0464(5) 0.4092(3) 0.15434(19) 0.0623(11) Uani 0.5021(16) 1 d . . P A 1
F2 F -0.0634(4) 0.3961(2) 0.04526(16) 0.0433(8) Uani 0.5021(16) 1 d . . P A 1
F3 F 0.0244(4) 0.5401(2) 0.0951(2) 0.0754(15) Uani 0.5021(16) 1 d . . P A 1
F4 F -0.2509(4) 0.4854(2) 0.09734(19) 0.0498(10) Uani 0.5021(16) 1 d . . P A 1
B1 B -0.0843(8) 0.4573(4) 0.0974(4) 0.0428(18) Uani 0.5021(16) 1 d . . P A 1
O2A O 0.12193(18) -0.09093(10) 0.06512(7) 0.0193(3) Uani 0.4979(16) 1 d D . P A
2
N6A N 0.023(4) -0.1594(18) 0.0936(12) 0.018(4) Uani 0.4979(16) 1 d D . P A 2
C43A C -0.0427(7) -0.1467(4) 0.1526(3) 0.0185(11) Uani 0.4979(16) 1 d . . P A 2
H43A H -0.0226 -0.0862 0.1753 0.022 Uiso 0.4979(16) 1 calc R U P A 2
C44A C -0.1395(15) -0.2228(12) 0.1794(8) 0.021(2) Uani 0.4979(16) 1 d . . P A 2
H44A H -0.1841 -0.2133 0.2206 0.025 Uiso 0.4979(16) 1 calc R U P A 2
C45A C -0.1718(8) -0.3101(5) 0.1483(3) 0.0227(13) Uani 0.4979(16) 1 d . . P A 2
C46A C -0.1039(6) -0.3229(3) 0.0887(2) 0.0208(10) Uani 0.4979(16) 1 d . . P A 2
H46A H -0.1246 -0.3834 0.0660 0.025 Uiso 0.4979(16) 1 calc R U P A 2
C47A C -0.0067(9) -0.2486(5) 0.0619(3) 0.0172(12) Uani 0.4979(16) 1 d . . P A 2
H47A H 0.0405 -0.2589 0.0212 0.021 Uiso 0.4979(16) 1 calc R U P A 2
C48A C -0.2760(6) -0.3925(4) 0.1779(3) 0.0333(13) Uani 0.4979(16) 1 d . . P A 2
H48D H -0.2774 -0.3816 0.2247 0.050 Uiso 0.4979(16) 1 calc R U P A 2
H48E H -0.2258 -0.4547 0.1690 0.050 Uiso 0.4979(16) 1 calc R U P A 2
H48F H -0.3923 -0.3947 0.1593 0.050 Uiso 0.4979(16) 1 calc R U P A 2
F1A F -0.0478(4) -0.1304(2) 0.39152(16) 0.0414(8) Uani 0.4979(16) 1 d . . P A 2
F2A F 0.1552(5) -0.0684(3) 0.3285(2) 0.0689(13) Uani 0.4979(16) 1 d . . P A 2
F3A F -0.1239(6) -0.0711(3) 0.29548(17) 0.0667(12) Uani 0.4979(16) 1 d . . P A
2
F4A F -0.0197(4) 0.03234(18) 0.37610(13) 0.0285(7) Uani 0.4979(16) 1 d . . P A
2
B2A B -0.0093(8) -0.0583(4) 0.3471(3) 0.0313(13) Uani 0.4979(16) 1 d . . P A 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Fe1 N2 . 2_566 180.0
N2 Fe1 N1 . . 90.48(6)
N2 Fe1 N1 2_566 . 89.52(6)
N2 Fe1 N1 . 2_566 89.52(6)
N2 Fe1 N1 2_566 2_566 90.48(6)
N1 Fe1 N1 . 2_566 180.00(6)
N2 Fe1 O1 . 2_566 88.09(6)
N2 Fe1 O1 2_566 2_566 91.91(6)
N1 Fe1 O1 . 2_566 91.18(6)
N1 Fe1 O1 2_566 2_566 88.82(6)
N2 Fe1 O1 . . 91.91(6)
N2 Fe1 O1 2_566 . 88.09(6)
N1 Fe1 O1 . . 88.82(6)
N1 Fe1 O1 2_566 . 91.18(6)
O1 Fe1 O1 2_566 . 180.0
N5 Fe2 N5 . 2 180.0
N5 Fe2 N4 . 2 90.48(7)
N5 Fe2 N4 2 2 89.51(7)
N5 Fe2 N4 . . 89.52(7)
N5 Fe2 N4 2 . 90.48(7)
N4 Fe2 N4 2 . 180.0
N5 Fe2 O2A . 2 91.73(6)
N5 Fe2 O2A 2 2 88.27(6)
N4 Fe2 O2A 2 2 88.84(6)
N4 Fe2 O2A . 2 91.16(6)
N5 Fe2 O2 . 2 91.73(6)
N5 Fe2 O2 2 2 88.27(6)
N4 Fe2 O2 2 2 88.84(6)
N4 Fe2 O2 . 2 91.16(6)
N5 Fe2 O2 . . 88.27(6)
N5 Fe2 O2 2 . 91.73(6)
N4 Fe2 O2 2 . 91.16(6)
N4 Fe2 O2 . . 88.84(6)
O2 Fe2 O2 2 . 180.0
N5 Fe2 O2A . . 88.27(6)
N5 Fe2 O2A 2 . 91.73(6)
N4 Fe2 O2A 2 . 91.16(6)
N4 Fe2 O2A . . 88.84(6)
O2A Fe2 O2A 2 . 180.0
N3 O1 Fe1 . . 117.16(11)
C4 N1 C1 . . 106.72(17)
C4 N1 Fe1 . . 126.21(14)
C1 N1 Fe1 . . 127.07(13)
C9 N2 C6 . . 106.41(16)
C9 N2 Fe1 . . 127.14(13)
C6 N2 Fe1 . . 126.44(14)
O1 N3 C19 . . 119.53(18)
O1 N3 C23 . . 119.04(18)
C19 N3 C23 . . 121.42(19)
C25 N4 C28 . . 106.47(17)
C25 N4 Fe2 . . 126.57(14)
C28 N4 Fe2 . . 126.95(14)
C30 N5 C33 . . 106.74(16)
C30 N5 Fe2 . . 127.22(14)
C33 N5 Fe2 . . 126.03(14)
N1 C1 C10 . 2_566 124.68(18)
N1 C1 C2 . . 109.79(18)
C10 C1 C2 2_566 . 125.53(19)
C3 C2 C1 . . 106.92(18)
C3 C2 C11 . . 128.55(19)
C1 C2 C11 . . 124.47(19)
C2 C3 C4 . . 106.85(18)
C2 C3 C13 . . 128.32(19)
C4 C3 C13 . . 124.82(19)
N1 C4 C5 . . 124.66(19)
N1 C4 C3 . . 109.72(18)
C5 C4 C3 . . 125.62(19)
C4 C5 C6 . . 127.83(19)
C4 C5 H5 . . 116.1
C6 C5 H5 . . 116.1
N2 C6 C5 . . 124.36(19)
N2 C6 C7 . . 109.63(17)
C5 C6 C7 . . 126.00(19)
C8 C7 C6 . . 106.98(18)
C8 C7 C15 . . 127.65(19)
C6 C7 C15 . . 125.36(19)
C7 C8 C9 . . 107.04(18)
C7 C8 C17 . . 127.88(19)
C9 C8 C17 . . 125.06(18)
N2 C9 C10 . . 124.61(18)
N2 C9 C8 . . 109.94(17)
C10 C9 C8 . . 125.45(19)
C1 C10 C9 2_566 . 126.96(19)
C1 C10 H10 2_566 . 116.5
C9 C10 H10 . . 116.5
C2 C11 C12 . . 112.57(19)
C2 C11 H11A . . 109.1
C12 C11 H11A . . 109.1
C2 C11 H11B . . 109.1
C12 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C3 C13 C14 . . 113.5(2)
C3 C13 H13A . . 108.9
C14 C13 H13A . . 108.9
C3 C13 H13B . . 108.9
C14 C13 H13B . . 108.9
H13A C13 H13B . . 107.7
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C7 C15 C16 . . 112.8(2)
C7 C15 H15A . . 109.0
C16 C15 H15A . . 109.0
C7 C15 H15B . . 109.0
C16 C15 H15B . . 109.0
H15A C15 H15B . . 107.8
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C8 C17 C18 . . 112.97(18)
C8 C17 H17A . . 109.0
C18 C17 H17A . . 109.0
C8 C17 H17B . . 109.0
C18 C17 H17B . . 109.0
H17A C17 H17B . . 107.8
C17 C18 H18A . . 109.5
C17 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C17 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
N3 C19 C20 . . 119.8(2)
N3 C19 H19 . . 120.1
C20 C19 H19 . . 120.1
C19 C20 C21 . . 120.8(2)
C19 C20 H20 . . 119.6
C21 C20 H20 . . 119.6
C22 C21 C20 . . 117.3(2)
C22 C21 C24 . . 121.9(2)
C20 C21 C24 . . 120.8(3)
C23 C22 C21 . . 121.0(2)
C23 C22 H22 . . 119.5
C21 C22 H22 . . 119.5
N3 C23 C22 . . 119.6(2)
N3 C23 H23 . . 120.2
C22 C23 H23 . . 120.2
C21 C24 H24A . . 109.5
C21 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C21 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N4 C25 C34 . 2 124.28(19)
N4 C25 C26 . . 109.83(18)
C34 C25 C26 2 . 125.87(19)
C27 C26 C25 . . 106.69(18)
C27 C26 C35 . . 127.4(2)
C25 C26 C35 . . 125.94(19)
C26 C27 C28 . . 107.00(18)
C26 C27 C37 . . 127.9(2)
C28 C27 C37 . . 125.06(19)
N4 C28 C29 . . 124.57(19)
N4 C28 C27 . . 110.00(18)
C29 C28 C27 . . 125.43(19)
C30 C29 C28 . . 126.9(2)
C30 C29 H29 . . 116.5
C28 C29 H29 . . 116.5
N5 C30 C29 . . 124.78(18)
N5 C30 C31 . . 109.86(18)
C29 C30 C31 . . 125.35(19)
C32 C31 C30 . . 107.18(18)
C32 C31 C39 . . 128.47(19)
C30 C31 C39 . . 124.34(19)
C31 C32 C33 . . 106.82(18)
C31 C32 C41 . . 125.7(7)
C33 C32 C41 . . 127.3(7)
C31 C32 C41A . . 130.1(8)
C33 C32 C41A . . 122.1(8)
N5 C33 C34 . . 125.01(18)
N5 C33 C32 . . 109.37(18)
C34 C33 C32 . . 125.61(19)
C33 C34 C25 . 2 127.52(19)
C33 C34 H34 . . 116.2
C25 C34 H34 2 . 116.2
C26 C35 C36 . . 112.68(19)
C26 C35 H35A . . 109.1
C36 C35 H35A . . 109.1
C26 C35 H35B . . 109.1
C36 C35 H35B . . 109.1
H35A C35 H35B . . 107.8
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
C27 C37 C38 . . 113.18(19)
C27 C37 H37A . . 108.9
C38 C37 H37A . . 108.9
C27 C37 H37B . . 108.9
C38 C37 H37B . . 108.9
H37A C37 H37B . . 107.8
C37 C38 H38A . . 109.5
C37 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
C37 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
C31 C39 C40 . . 112.77(19)
C31 C39 H39A . . 109.0
C40 C39 H39A . . 109.0
C31 C39 H39B . . 109.0
C40 C39 H39B . . 109.0
H39A C39 H39B . . 107.8
C39 C40 H40A . . 109.5
C39 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C39 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
C32 C41 C42 . . 111.7(9)
C32 C41 H41A . . 109.3
C42 C41 H41A . . 109.3
C32 C41 H41B . . 109.3
C42 C41 H41B . . 109.3
H41A C41 H41B . . 107.9
C41 C42 H42A . . 109.5
C41 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
C41 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
C32 C41A C42A . . 114.3(9)
C32 C41A H41C . . 108.7
C42A C41A H41C . . 108.7
C32 C41A H41D . . 108.7
C42A C41A H41D . . 108.7
H41C C41A H41D . . 107.6
C41A C42A H42D . . 109.5
C41A C42A H42E . . 109.5
H42D C42A H42E . . 109.5
C41A C42A H42F . . 109.5
H42D C42A H42F . . 109.5
H42E C42A H42F . . 109.5
N6 O2 Fe2 . . 117.4(15)
C47 N6 O2 . . 121(2)
C47 N6 C43 . . 124.9(10)
O2 N6 C43 . . 114.4(16)
N6 C43 C44 . . 117.4(7)
N6 C43 H43 . . 121.3
C44 C43 H43 . . 121.3
C45 C44 C43 . . 121.0(7)
C45 C44 H44 . . 119.5
C43 C44 H44 . . 119.5
C44 C45 C46 . . 118.1(8)
C44 C45 C48 . . 122.3(13)
C46 C45 C48 . . 119.6(13)
C47 C46 C45 . . 120.0(8)
C47 C46 H46 . . 120.0
C45 C46 H46 . . 120.0
N6 C47 C46 . . 118.5(10)
N6 C47 H47 . . 120.8
C46 C47 H47 . . 120.8
C45 C48 H48A . . 109.5
C45 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C45 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
F2 B1 F3 . . 110.4(5)
F2 B1 F1 . . 109.6(5)
F3 B1 F1 . . 108.1(6)
F2 B1 F4 . . 110.2(5)
F3 B1 F4 . . 109.0(4)
F1 B1 F4 . . 109.5(6)
N6A O2A Fe2 . . 116.6(15)
O2A N6A C43A . . 124(2)
O2A N6A C47A . . 117.5(17)
C43A N6A C47A . . 118.8(9)
N6A C43A C44A . . 119.8(12)
N6A C43A H43A . . 120.1
C44A C43A H43A . . 120.1
C45A C44A C43A . . 121.9(11)
C45A C44A H44A . . 119.0
C43A C44A H44A . . 119.0
C44A C45A C46A . . 118.1(7)
C44A C45A C48A . . 121.6(7)
C46A C45A C48A . . 120.3(5)
C47A C46A C45A . . 120.6(5)
C47A C46A H46A . . 119.7
C45A C46A H46A . . 119.7
C46A C47A N6A . . 120.8(8)
C46A C47A H47A . . 119.6
N6A C47A H47A . . 119.6
C45A C48A H48D . . 109.5
C45A C48A H48E . . 109.5
H48D C48A H48E . . 109.5
C45A C48A H48F . . 109.5
H48D C48A H48F . . 109.5
H48E C48A H48F . . 109.5
F3A B2A F4A . . 111.0(5)
F3A B2A F2A . . 111.2(5)
F4A B2A F2A . . 109.4(4)
F3A B2A F1A . . 107.8(5)
F4A B2A F1A . . 109.1(5)
F2A B2A F1A . . 108.2(5)
? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N2 . 2.0385(17) y
Fe1 N2 2_566 2.0385(17) ?
Fe1 N1 . 2.0506(16) ?
Fe1 N1 2_566 2.0506(16) y
Fe1 O1 2_566 2.0905(14) y
Fe1 O1 . 2.0905(14) y
Fe2 N5 . 2.0426(16) y
Fe2 N5 2 2.0426(16) y
Fe2 N4 2 2.0462(17) y
Fe2 N4 . 2.0463(17) y
Fe2 O2A 2 2.0945(14) y
Fe2 O2 2 2.0945(14) y
Fe2 O2 . 2.0945(14) y
Fe2 O2A . 2.0945(14) y
O1 N3 . 1.341(2) y
N1 C4 . 1.374(3) y
N1 C1 . 1.376(3) y
N2 C9 . 1.378(3) y
N2 C6 . 1.381(2) y
N3 C19 . 1.344(3) y
N3 C23 . 1.348(3) y
N4 C25 . 1.374(3) y
N4 C28 . 1.380(3) y
N5 C30 . 1.374(3) y
N5 C33 . 1.375(3) y
C1 C10 2_566 1.384(3) y
C1 C2 . 1.451(3) y
C2 C3 . 1.363(3) y
C2 C11 . 1.501(3) y
C3 C4 . 1.454(3) y
C3 C13 . 1.499(3) y
C4 C5 . 1.388(3) y
C5 C6 . 1.395(3) y
C6 C7 . 1.445(3) y
C7 C8 . 1.365(3) y
C7 C15 . 1.500(3) y
C8 C9 . 1.440(3) y
C8 C17 . 1.499(3) y
C9 C10 . 1.398(3) y
C10 C1 2_566 1.384(3) y
C11 C12 . 1.521(3) y
C13 C14 . 1.516(4) y
C15 C16 . 1.513(3) y
C17 C18 . 1.531(3) y
C19 C20 . 1.376(3) y
C20 C21 . 1.388(4) y
C21 C22 . 1.384(4) y
C21 C24 . 1.509(3) y
C22 C23 . 1.375(3) y
C25 C34 2 1.397(3) y
C25 C26 . 1.448(3) y
C26 C27 . 1.369(3) y
C26 C35 . 1.502(3) y
C27 C28 . 1.437(3) y
C27 C37 . 1.496(3) y
C28 C29 . 1.395(3) y
C29 C30 . 1.387(3) y
C30 C31 . 1.442(3) y
C31 C32 . 1.359(3) y
C31 C39 . 1.506(3) y
C32 C33 . 1.455(3) y
C32 C41 . 1.500(13) y
C32 C41A . 1.529(13) y
C33 C34 . 1.391(3) y
C34 C25 2 1.397(3) y
C35 C36 . 1.518(3) y
C37 C38 . 1.535(3) y
C39 C40 . 1.532(3) y
C41 C42 . 1.515(13) y
C41A C42A . 1.553(12) y
O2 N6 . 1.332(11) y
N6 C47 . 1.31(2) y
N6 C43 . 1.36(3) y
C43 C44 . 1.372(7) y
C44 C45 . 1.372(18) y
C45 C46 . 1.40(2) y
C45 C48 . 1.505(11) y
C46 C47 . 1.377(9) y
F1 B1 . 1.391(9) y
F2 B1 . 1.382(7) y
F3 B1 . 1.386(7) y
F4 B1 . 1.394(7) y
O2A N6A . 1.346(10) y
N6A C43A . 1.36(2) y
N6A C47A . 1.38(3) y
C43A C44A . 1.395(12) y
C44A C45A . 1.355(19) y
C45A C46A . 1.384(8) y
C45A C48A . 1.513(7) y
C46A C47A . 1.378(8) y
F1A B2A . 1.392(7) y
F2A B2A . 1.388(7) y
F3A B2A . 1.374(7) y
F4A B2A . 1.380(6) y
C5 H5 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 H11B . 0.9900 ?
C11 H11A . 0.9900 ?
C12 H12C . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12A . 0.9800 ?
C13 H13B . 0.9900 ?
C13 H13A . 0.9900 ?
C14 H14C . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14A . 0.9800 ?
C15 H15B . 0.9900 ?
C15 H15A . 0.9900 ?
C16 H16C . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16A . 0.9800 ?
C17 H17B . 0.9900 ?
C17 H17A . 0.9900 ?
C18 H18C . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18A . 0.9800 ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 H24C . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24A . 0.9800 ?
C29 H29 . 0.9500 ?
C34 H34 . 0.9500 ?
C35 H35B . 0.9900 ?
C35 H35A . 0.9900 ?
C36 H36C . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36A . 0.9800 ?
C37 H37B . 0.9900 ?
C37 H37A . 0.9900 ?
C38 H38C . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38A . 0.9800 ?
C39 H39B . 0.9900 ?
C39 H39A . 0.9900 ?
C40 H40C . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40A . 0.9800 ?
C41A H41D . 0.9900 ?
C41A H41C . 0.9900 ?
C41 H41B . 0.9900 ?
C41 H41A . 0.9900 ?
C42A H42F . 0.9800 ?
C42A H42E . 0.9800 ?
C42A H42D . 0.9800 ?
C42 H42C . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42A . 0.9800 ?
C43A H43A . 0.9500 ?
C43 H43 . 0.9500 ?
C44A H44A . 0.9500 ?
C44 H44 . 0.9500 ?
C46A H46A . 0.9500 ?
C46 H46 . 0.9500 ?
C47A H47A . 0.9500 ?
C47 H47 . 0.9500 ?
C48A H48F . 0.9800 ?
C48A H48E . 0.9800 ?
C48A H48D . 0.9800 ?
C48 H48C . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48A . 0.9800 ?
? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Fe1 O1 N3 C19 . . 89.23(19)
Fe1 O1 N3 C23 . . -90.76(19)
C4 N1 C1 C10 . 2_566 179.99(19)
Fe1 N1 C1 C10 . 2_566 0.0(3)
C4 N1 C1 C2 . . 0.2(2)
Fe1 N1 C1 C2 . . -179.84(13)
N1 C1 C2 C3 . . 0.3(2)
C10 C1 C2 C3 2_566 . -179.6(2)
N1 C1 C2 C11 . . 177.73(19)
C10 C1 C2 C11 2_566 . -2.1(3)
C1 C2 C3 C4 . . -0.6(2)
C11 C2 C3 C4 . . -177.9(2)
C1 C2 C3 C13 . . 178.3(2)
C11 C2 C3 C13 . . 1.0(4)
C1 N1 C4 C5 . . 179.07(19)
Fe1 N1 C4 C5 . . -0.9(3)
C1 N1 C4 C3 . . -0.5(2)
Fe1 N1 C4 C3 . . 179.49(13)
C2 C3 C4 N1 . . 0.7(2)
C13 C3 C4 N1 . . -178.2(2)
C2 C3 C4 C5 . . -178.9(2)
C13 C3 C4 C5 . . 2.2(3)
N1 C4 C5 C6 . . 0.2(3)
C3 C4 C5 C6 . . 179.8(2)
C9 N2 C6 C5 . . 178.97(19)
Fe1 N2 C6 C5 . . 0.3(3)
C9 N2 C6 C7 . . -0.5(2)
Fe1 N2 C6 C7 . . -179.15(13)
C4 C5 C6 N2 . . 0.1(3)
C4 C5 C6 C7 . . 179.5(2)
N2 C6 C7 C8 . . 0.1(2)
C5 C6 C7 C8 . . -179.4(2)
N2 C6 C7 C15 . . -178.7(2)
C5 C6 C7 C15 . . 1.8(3)
C6 C7 C8 C9 . . 0.4(2)
C15 C7 C8 C9 . . 179.1(2)
C6 C7 C8 C17 . . -178.2(2)
C15 C7 C8 C17 . . 0.5(4)
C6 N2 C9 C10 . . -178.58(19)
Fe1 N2 C9 C10 . . 0.0(3)
C6 N2 C9 C8 . . 0.8(2)
Fe1 N2 C9 C8 . . 179.39(13)
C7 C8 C9 N2 . . -0.7(2)
C17 C8 C9 N2 . . 177.92(19)
C7 C8 C9 C10 . . 178.6(2)
C17 C8 C9 C10 . . -2.7(3)
N2 C9 C10 C1 . 2_566 -1.6(3)
C8 C9 C10 C1 . 2_566 179.2(2)
C3 C2 C11 C12 . . 94.6(3)
C1 C2 C11 C12 . . -82.2(3)
C2 C3 C13 C14 . . -97.4(3)
C4 C3 C13 C14 . . 81.3(3)
C8 C7 C15 C16 . . -82.9(3)
C6 C7 C15 C16 . . 95.6(3)
C7 C8 C17 C18 . . 102.0(3)
C9 C8 C17 C18 . . -76.4(3)
O1 N3 C19 C20 . . 179.56(19)
C23 N3 C19 C20 . . -0.5(3)
N3 C19 C20 C21 . . 0.8(3)
C19 C20 C21 C22 . . -0.8(3)
C19 C20 C21 C24 . . 179.8(2)
C20 C21 C22 C23 . . 0.5(3)
C24 C21 C22 C23 . . 179.9(2)
O1 N3 C23 C22 . . -179.84(19)
C19 N3 C23 C22 . . 0.2(3)
C21 C22 C23 N3 . . -0.2(3)
C28 N4 C25 C34 . 2 177.10(19)
Fe2 N4 C25 C34 . 2 -2.0(3)
C28 N4 C25 C26 . . -1.2(2)
Fe2 N4 C25 C26 . . 179.71(13)
N4 C25 C26 C27 . . 1.1(2)
C34 C25 C26 C27 2 . -177.2(2)
N4 C25 C26 C35 . . -177.9(2)
C34 C25 C26 C35 2 . 3.8(3)
C25 C26 C27 C28 . . -0.5(2)
C35 C26 C27 C28 . . 178.5(2)
C25 C26 C27 C37 . . -178.8(2)
C35 C26 C27 C37 . . 0.2(4)
C25 N4 C28 C29 . . -179.23(19)
Fe2 N4 C28 C29 . . -0.1(3)
C25 N4 C28 C27 . . 0.8(2)
Fe2 N4 C28 C27 . . 179.95(14)
C26 C27 C28 N4 . . -0.2(2)
C37 C27 C28 N4 . . 178.14(19)
C26 C27 C28 C29 . . 179.9(2)
C37 C27 C28 C29 . . -1.8(3)
N4 C28 C29 C30 . . -2.0(3)
C27 C28 C29 C30 . . 177.9(2)
C33 N5 C30 C29 . . -179.18(19)
Fe2 N5 C30 C29 . . -0.5(3)
C33 N5 C30 C31 . . -0.4(2)
Fe2 N5 C30 C31 . . 178.34(13)
C28 C29 C30 N5 . . 2.4(3)
C28 C29 C30 C31 . . -176.3(2)
N5 C30 C31 C32 . . -0.8(2)
C29 C30 C31 C32 . . 178.0(2)
N5 C30 C31 C39 . . -179.70(19)
C29 C30 C31 C39 . . -0.9(3)
C30 C31 C32 C33 . . 1.5(2)
C39 C31 C32 C33 . . -179.6(2)
C30 C31 C32 C41 . . 176.7(6)
C39 C31 C32 C41 . . -4.4(7)
C30 C31 C32 C41A . . -167.3(6)
C39 C31 C32 C41A . . 11.6(7)
C30 N5 C33 C34 . . -177.47(19)
Fe2 N5 C33 C34 . . 3.8(3)
C30 N5 C33 C32 . . 1.3(2)
Fe2 N5 C33 C32 . . -177.43(13)
C31 C32 C33 N5 . . -1.8(2)
C41 C32 C33 N5 . . -176.9(6)
C41A C32 C33 N5 . . 168.1(6)
C31 C32 C33 C34 . . 177.0(2)
C41 C32 C33 C34 . . 1.9(7)
C41A C32 C33 C34 . . -13.1(7)
N5 C33 C34 C25 . 2 -1.7(3)
C32 C33 C34 C25 . 2 179.7(2)
C27 C26 C35 C36 . . -73.8(3)
C25 C26 C35 C36 . . 105.0(3)
C26 C27 C37 C38 . . 101.6(3)
C28 C27 C37 C38 . . -76.3(3)
C32 C31 C39 C40 . . -99.2(3)
C30 C31 C39 C40 . . 79.5(3)
C31 C32 C41 C42 . . 66.5(12)
C33 C32 C41 C42 . . -119.3(10)
C31 C32 C41A C42A . . 95.2(13)
C33 C32 C41A C42A . . -72.2(15)
Fe2 O2 N6 C47 . . 87(3)
Fe2 O2 N6 C43 . . -89(2)
C47 N6 C43 C44 . . 3(4)
O2 N6 C43 C44 . . 178.6(15)
N6 C43 C44 C45 . . -2.6(19)
C43 C44 C45 C46 . . 1.7(17)
C43 C44 C45 C48 . . 178.9(9)
C44 C45 C46 C47 . . -0.8(17)
C48 C45 C46 C47 . . -178.1(9)
O2 N6 C47 C46 . . -177.5(18)
C43 N6 C47 C46 . . -2(4)
C45 C46 C47 N6 . . 1(2)
Fe2 O2A N6A C43A . . -95(3)
Fe2 O2A N6A C47A . . 88(3)
O2A N6A C43A C44A . . -178(2)
C47A N6A C43A C44A . . -1(3)
N6A C43A C44A C45A . . 0(2)
C43A C44A C45A C46A . . 0.7(17)
C43A C44A C45A C48A . . 179.6(9)
C44A C45A C46A C47A . . -0.1(11)
C48A C45A C46A C47A . . -179.0(5)
C45A C46A C47A N6A . . -1.0(19)
O2A N6A C47A C46A . . 178.8(16)
C43A N6A C47A C46A . . 1(3)
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loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.structure
{4134f2b8-ffda-4b33-9725-03a9fe51f047} n y
