#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:58:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179164 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312502.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_4312502
loop_
_publ_author_name
'Takashi Hayashi'
'Yuji Nakashima'
'Kazuyuki Ito'
'Takahiro Ikegami'
'Isao Aritome'
'Katsuhiro Aoyagi'
'Tsutomu Ando'
'Yoshio Hisaeda'
_publ_contact_author_address
; Department of Chemistry and Biochemistry
 Graduate School of Engineering
 Kyushu University
 Hakozaki Higashi-ku
 Fukuoka 812-8581
 Japan
;
_publ_contact_author_email       thayatcm@mbox.nc.kyushu-u.ac.jp
_publ_contact_author_fax         81(92)6423595
_publ_contact_author_name        'Prof. Takashi Hayashi'
_publ_contact_author_phone       81(92)6423595
_publ_section_title
;
 Synthesis, Characterization, and Autoreduction of a Highly
 Electron-Deficient Porphycenatoiron(III) with Trifluoromethyl
 Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7345
_journal_page_last               7347
_journal_paper_doi               10.1021/ic034757d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C65 H49 Cl3 F24 Fe2 N8 O'
_chemical_formula_sum            'C65 H49 Cl3 F24 Fe2 N8 O'
_chemical_formula_weight         1632.17
_chemical_name_systematic
; 
 μ-oxobis{[2,7,12,17-tetraethyl-3,6,13,16-
tetrakis(trifluoromethyl)porphycenato]iron} 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5680(12)
_cell_length_b                   21.6097(19)
_cell_length_c                   21.0226(18)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.70
_cell_volume                     6618.1(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20487
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  758
_diffrn_standards_number         258
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5012
_reflns_number_total             5619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034757dsi20030703_094717.cif
_cod_data_source_block           aba2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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_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
C1 C 0.2983(2) -0.04463(15) 0.20622(14) 0.0169(6) Uani 1 1 d . . .
C2 C 0.2169(2) -0.01462(15) 0.18131(15) 0.0196(7) Uani 1 1 d . . .
C3 C 0.2385(2) 0.04668(15) 0.17463(14) 0.0194(6) Uani 1 1 d . . .
C4 C 0.3304(2) 0.05542(15) 0.19803(14) 0.0174(6) Uani 1 1 d . . .
C5 C 0.3907(2) 0.10578(15) 0.20871(14) 0.0171(7) Uani 1 1 d . . .
C6 C 0.3823(2) 0.17092(14) 0.21955(15) 0.0202(6) Uani 1 1 d . . .
C7 C 0.4683(2) 0.19447(14) 0.23053(14) 0.0194(6) Uani 1 1 d . . .
C8 C 0.5303(2) 0.14216(14) 0.22670(15) 0.0191(6) Uani 1 1 d . . .
C9 C 0.6258(2) 0.14836(14) 0.22998(15) 0.0201(7) Uani 1 1 d . . .
H9 H 0.6452 0.1887 0.2419 0.024 Uiso 1 1 calc R . .
C10 C 0.6976(2) 0.10797(15) 0.21949(16) 0.0220(7) Uani 1 1 d . . .
H10 H 0.7563 0.1271 0.2218 0.026 Uiso 1 1 calc R . .
C11 C 0.1287(2) -0.04699(17) 0.16613(16) 0.0253(7) Uani 1 1 d . . .
H11A H 0.0792 -0.0158 0.1627 0.030 Uiso 1 1 calc R . .
H11B H 0.1131 -0.0751 0.2017 0.030 Uiso 1 1 calc R . .
C12 C 0.1321(2) -0.08455(19) 0.10446(18) 0.0357(9) Uani 1 1 d . . .
H12A H 0.1438 -0.0568 0.0685 0.054 Uiso 1 1 calc R . .
H12B H 0.0733 -0.1057 0.0981 0.054 Uiso 1 1 calc R . .
H12C H 0.1814 -0.1153 0.1072 0.054 Uiso 1 1 calc R . .
C13 C 0.1800(2) 0.09085(16) 0.13755(17) 0.0266(8) Uani 1 1 d . . .
C14 C 0.2971(2) 0.20850(14) 0.22944(17) 0.0246(7) Uani 1 1 d . . .
C15 C 0.4969(2) 0.25929(14) 0.24585(18) 0.0257(7) Uani 1 1 d . . .
H15A H 0.4476 0.2881 0.2328 0.031 Uiso 1 1 calc R . .
H15B H 0.5526 0.2697 0.2211 0.031 Uiso 1 1 calc R . .
C16 C 0.5169(2) 0.26839(17) 0.31681(19) 0.0341(9) Uani 1 1 d . . .
H16A H 0.4626 0.2571 0.3417 0.051 Uiso 1 1 calc R . .
H16B H 0.5324 0.3118 0.3248 0.051 Uiso 1 1 calc R . .
H16C H 0.5687 0.2421 0.3293 0.051 Uiso 1 1 calc R . .
C17 C 0.7067(2) -0.03695(14) 0.42427(15) 0.0195(7) Uani 1 1 d . . .
C18 C 0.7871(2) -0.00160(15) 0.40823(16) 0.0208(6) Uani 1 1 d . . .
C19 C 0.7625(2) 0.05927(15) 0.41082(14) 0.0207(7) Uani 1 1 d . . .
C20 C 0.6682(2) 0.06217(14) 0.43030(15) 0.0178(6) Uani 1 1 d . . .
C21 C 0.6020(2) 0.10911(14) 0.44344(14) 0.0175(6) Uani 1 1 d . . .
C22 C 0.6034(2) 0.17204(14) 0.46547(15) 0.0202(6) Uani 1 1 d . . .
C23 C 0.5141(2) 0.19135(15) 0.47078(15) 0.0221(7) Uani 1 1 d . . .
C24 C 0.4585(2) 0.13986(14) 0.45241(15) 0.0196(6) Uani 1 1 d . . .
C25 C 0.3619(2) 0.14311(15) 0.44584(16) 0.0242(7) Uani 1 1 d . . .
H25 H 0.3383 0.1834 0.4538 0.029 Uiso 1 1 calc R . .
C26 C 0.2950(2) 0.10131(15) 0.43061(16) 0.0231(7) Uani 1 1 d . . .
H26 H 0.2371 0.1201 0.4226 0.028 Uiso 1 1 calc R . .
C27 C 0.8794(2) -0.02823(16) 0.39108(17) 0.0251(7) Uani 1 1 d . . .
H27A H 0.8941 -0.0620 0.4212 0.030 Uiso 1 1 calc R . .
H27B H 0.9266 0.0043 0.3964 0.030 Uiso 1 1 calc R . .
C28 C 0.8850(2) -0.05330(16) 0.3237(2) 0.0330(8) Uani 1 1 d . . .
H28A H 0.8390 -0.0859 0.3181 0.050 Uiso 1 1 calc R . .
H28B H 0.9464 -0.0704 0.3163 0.050 Uiso 1 1 calc R . .
H28C H 0.8734 -0.0198 0.2934 0.050 Uiso 1 1 calc R . .
C29 C 0.8219(2) 0.11076(16) 0.38597(16) 0.0250(7) Uani 1 1 d . . .
C30 C 0.6831(2) 0.20967(16) 0.48784(17) 0.0283(7) Uani 1 1 d . . .
C31 C 0.4784(2) 0.25283(15) 0.49374(17) 0.0253(7) Uani 1 1 d . . .
H31A H 0.4260 0.2654 0.4667 0.030 Uiso 1 1 calc R . .
H31B H 0.5272 0.2843 0.4889 0.030 Uiso 1 1 calc R . .
C32 C 0.4472(3) 0.25142(18) 0.56326(17) 0.0353(9) Uani 1 1 d . . .
H32A H 0.3996 0.2198 0.5686 0.053 Uiso 1 1 calc R . .
H32B H 0.4223 0.2920 0.5750 0.053 Uiso 1 1 calc R . .
H32C H 0.4997 0.2416 0.5906 0.053 Uiso 1 1 calc R . .
C33 C 0.4895(6) 0.0245(4) 0.0706(4) 0.0397(19) Uani 0.50 1 d P . .
Cl1 Cl 0.6036(3) 0.0286(3) 0.0519(2) 0.0843(15) Uani 0.50 1 d P . .
Cl2 Cl 0.43022(17) 0.09367(11) 0.04862(10) 0.0538(6) Uani 0.50 1 d P . .
Cl3 Cl 0.4388(4) -0.04110(19) 0.0436(2) 0.0810(13) Uani 0.50 1 d P . .
F1 F 0.10598(12) 0.11069(10) 0.16986(10) 0.0342(5) Uani 1 1 d . . .
F2 F 0.22692(13) 0.14059(9) 0.11874(10) 0.0321(5) Uani 1 1 d . . .
F3 F 0.14731(13) 0.06405(10) 0.08505(10) 0.0366(5) Uani 1 1 d . . .
F4 F 0.27700(14) 0.24509(9) 0.17964(11) 0.0366(5) Uani 1 1 d . . .
F5 F 0.30482(13) 0.24643(9) 0.27943(11) 0.0345(5) Uani 1 1 d . . .
F6 F 0.22352(11) 0.17324(9) 0.24070(10) 0.0290(4) Uani 1 1 d . . .
F7 F 0.89082(12) 0.12592(9) 0.42458(10) 0.0310(5) Uani 1 1 d . . .
F8 F 0.77393(12) 0.16215(9) 0.37383(9) 0.0292(4) Uani 1 1 d . . .
F9 F 0.86138(12) 0.09417(9) 0.33054(11) 0.0307(4) Uani 1 1 d . . .
F10 F 0.70602(15) 0.25414(9) 0.44628(11) 0.0385(5) Uani 1 1 d . . .
F11 F 0.66487(14) 0.23850(9) 0.54259(11) 0.0385(5) Uani 1 1 d . . .
F12 F 0.75802(13) 0.17518(9) 0.49834(10) 0.0309(5) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.0000 0.24439(3) 0.01376(14) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.41128(3) 0.01482(14) Uani 1 2 d S . .
N1 N 0.36599(19) -0.00142(11) 0.21396(14) 0.0164(6) Uani 1 1 d . . .
N2 N 0.48161(17) 0.08963(13) 0.21487(13) 0.0179(6) Uani 1 1 d . . .
N3 N 0.63594(18) 0.00290(11) 0.43561(14) 0.0180(6) Uani 1 1 d . . .
N4 N 0.51293(16) 0.09042(13) 0.43837(14) 0.0174(6) Uani 1 1 d . . .
O1 O 0.5000 0.0000 0.3278(2) 0.0206(5) Uani 1 2 d S . .
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'
F F 0.0171 0.0103 '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
N1 C1 C10 127.9(3) . 2_655 ?
N1 C1 C2 109.1(3) . . ?
C10 C1 C2 123.0(3) 2_655 . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 C11 128.9(3) . . ?
C1 C2 C11 124.7(3) . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 C13 122.6(3) . . ?
C4 C3 C13 128.6(3) . . ?
N1 C4 C5 114.5(3) . . ?
N1 C4 C3 108.5(3) . . ?
C5 C4 C3 137.1(3) . . ?
N2 C5 C4 114.6(3) . . ?
N2 C5 C6 108.5(3) . . ?
C4 C5 C6 136.7(3) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 C14 122.2(3) . . ?
C5 C6 C14 128.8(3) . . ?
C6 C7 C8 105.7(3) . . ?
C6 C7 C15 129.7(3) . . ?
C8 C7 C15 124.6(3) . . ?
N2 C8 C9 127.4(3) . . ?
N2 C8 C7 109.6(3) . . ?
C9 C8 C7 122.9(3) . . ?
C10 C9 C8 133.3(3) . . ?
C9 C10 C1 133.1(3) . 2_655 ?
C2 C11 C12 113.6(3) . . ?
F2 C13 F3 106.7(3) . . ?
F2 C13 F1 107.7(3) . . ?
F3 C13 F1 105.7(2) . . ?
F2 C13 C3 112.0(3) . . ?
F3 C13 C3 110.9(3) . . ?
F1 C13 C3 113.4(3) . . ?
F6 C14 F5 106.1(3) . . ?
F6 C14 F4 107.4(3) . . ?
F5 C14 F4 105.7(3) . . ?
F6 C14 C6 112.3(3) . . ?
F5 C14 C6 111.8(3) . . ?
F4 C14 C6 113.0(3) . . ?
C7 C15 C16 112.5(3) . . ?
N3 C17 C26 126.8(3) . 2_655 ?
N3 C17 C18 108.7(3) . . ?
C26 C17 C18 124.4(3) 2_655 . ?
C19 C18 C17 106.7(3) . . ?
C19 C18 C27 127.8(3) . . ?
C17 C18 C27 125.5(3) . . ?
C18 C19 C20 107.8(3) . . ?
C18 C19 C29 123.3(3) . . ?
C20 C19 C29 128.2(3) . . ?
N3 C20 C21 114.7(3) . . ?
N3 C20 C19 108.1(3) . . ?
C21 C20 C19 137.2(3) . . ?
N4 C21 C20 114.7(3) . . ?
N4 C21 C22 108.6(3) . . ?
C20 C21 C22 136.5(3) . . ?
C23 C22 C21 107.5(3) . . ?
C23 C22 C30 123.1(3) . . ?
C21 C22 C30 128.9(3) . . ?
C22 C23 C24 106.2(3) . . ?
C22 C23 C31 128.5(3) . . ?
C24 C23 C31 125.3(3) . . ?
N4 C24 C25 126.6(3) . . ?
N4 C24 C23 109.9(3) . . ?
C25 C24 C23 123.4(3) . . ?
C26 C25 C24 134.3(3) . . ?
C25 C26 C17 133.8(3) . 2_655 ?
C18 C27 C28 114.1(3) . . ?
F7 C29 F8 107.8(3) . . ?
F7 C29 F9 105.7(2) . . ?
F8 C29 F9 106.2(3) . . ?
F7 C29 C19 113.8(3) . . ?
F8 C29 C19 112.4(3) . . ?
F9 C29 C19 110.4(3) . . ?
F11 C30 F12 106.2(3) . . ?
F11 C30 F10 106.1(3) . . ?
F12 C30 F10 107.6(3) . . ?
F11 C30 C22 111.8(3) . . ?
F12 C30 C22 112.5(3) . . ?
F10 C30 C22 112.3(3) . . ?
C23 C31 C32 113.0(3) . . ?
C33 C33 Cl3 92.6(9) 2_655 2_655 ?
C33 C33 Cl3 47.0(7) 2_655 . ?
Cl3 C33 Cl3 117.1(6) 2_655 . ?
C33 C33 Cl1 77.4(9) 2_655 . ?
Cl3 C33 Cl1 20.4(3) 2_655 . ?
Cl3 C33 Cl1 113.0(5) . . ?
C33 C33 Cl2 159.7(8) 2_655 . ?
Cl3 C33 Cl2 92.6(5) 2_655 . ?
Cl3 C33 Cl2 113.7(5) . . ?
Cl1 C33 Cl2 111.5(5) . . ?
C33 C33 Cl1 66.5(8) 2_655 2_655 ?
Cl3 C33 Cl1 135.3(6) 2_655 2_655 ?
Cl3 C33 Cl1 22.5(2) . 2_655 ?
Cl1 C33 Cl1 135.1(5) . 2_655 ?
Cl2 C33 Cl1 96.4(5) . 2_655 ?
Cl3 Cl1 C33 38.4(7) 2_655 . ?
Cl3 Cl1 C33 68.7(7) 2_655 2_655 ?
C33 Cl1 C33 36.2(5) . 2_655 ?
C33 Cl2 Cl3 33.9(3) . 2_655 ?
Cl1 Cl3 C33 121.3(9) 2_655 2_655 ?
Cl1 Cl3 C33 88.8(8) 2_655 . ?
C33 Cl3 C33 40.4(6) 2_655 . ?
Cl1 Cl3 Cl2 161.3(8) 2_655 2_655 ?
C33 Cl3 Cl2 53.5(4) 2_655 2_655 ?
C33 Cl3 Cl2 92.1(4) . 2_655 ?
O1 Fe1 N2 107.61(8) . . ?
O1 Fe1 N2 107.61(8) . 2_655 ?
N2 Fe1 N2 144.79(16) . 2_655 ?
O1 Fe1 N1 108.14(8) . . ?
N2 Fe1 N1 78.22(10) . . ?
N2 Fe1 N1 90.91(10) 2_655 . ?
O1 Fe1 N1 108.14(8) . 2_655 ?
N2 Fe1 N1 90.91(10) . 2_655 ?
N2 Fe1 N1 78.22(10) 2_655 2_655 ?
N1 Fe1 N1 143.72(16) . 2_655 ?
O1 Fe2 N4 106.18(8) . . ?
O1 Fe2 N4 106.18(8) . 2_655 ?
N4 Fe2 N4 147.64(16) . 2_655 ?
O1 Fe2 N3 104.47(8) . 2_655 ?
N4 Fe2 N3 92.80(10) . 2_655 ?
N4 Fe2 N3 79.16(10) 2_655 2_655 ?
O1 Fe2 N3 104.47(8) . . ?
N4 Fe2 N3 79.16(10) . . ?
N4 Fe2 N3 92.80(10) 2_655 . ?
N3 Fe2 N3 151.05(17) 2_655 . ?
C1 N1 C4 108.0(3) . . ?
C1 N1 Fe1 137.1(2) . . ?
C4 N1 Fe1 114.9(2) . . ?
C8 N2 C5 107.9(3) . . ?
C8 N2 Fe1 131.6(2) . . ?
C5 N2 Fe1 113.2(2) . . ?
C17 N3 C20 108.5(3) . . ?
C17 N3 Fe2 131.9(2) . . ?
C20 N3 Fe2 109.91(19) . . ?
C24 N4 C21 107.7(3) . . ?
C24 N4 Fe2 139.1(2) . . ?
C21 N4 Fe2 113.1(2) . . ?
Fe1 O1 Fe2 180.0 . . ?
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
C1 N1 1.368(4) . ?
C1 C10 1.398(5) 2_655 ?
C1 C2 1.449(4) . ?
C2 C3 1.369(5) . ?
C2 C11 1.497(4) . ?
C3 C4 1.438(4) . ?
C3 C13 1.499(4) . ?
C4 N1 1.374(4) . ?
C4 C5 1.416(5) . ?
C5 N2 1.376(4) . ?
C5 C6 1.431(4) . ?
C6 C7 1.371(4) . ?
C6 C14 1.498(4) . ?
C7 C8 1.450(4) . ?
C7 C15 1.497(4) . ?
C8 N2 1.361(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.380(4) . ?
C10 C1 1.398(5) 2_655 ?
C11 C12 1.531(5) . ?
C13 F2 1.334(4) . ?
C13 F3 1.334(4) . ?
C13 F1 1.344(4) . ?
C14 F6 1.336(4) . ?
C14 F5 1.337(4) . ?
C14 F4 1.344(4) . ?
C15 C16 1.533(5) . ?
C17 N3 1.364(4) . ?
C17 C26 1.398(4) 2_655 ?
C17 C18 1.439(4) . ?
C18 C19 1.365(4) . ?
C18 C27 1.506(4) . ?
C19 C20 1.435(4) . ?
C19 C29 1.503(5) . ?
C20 N3 1.369(4) . ?
C20 C21 1.427(4) . ?
C21 N4 1.363(4) . ?
C21 C22 1.437(4) . ?
C22 C23 1.371(4) . ?
C22 C30 1.493(5) . ?
C23 C24 1.429(4) . ?
C23 C31 1.506(4) . ?
C24 N4 1.363(4) . ?
C24 C25 1.417(4) . ?
C25 C26 1.367(5) . ?
C26 C17 1.398(4) 2_655 ?
C27 C28 1.518(5) . ?
C29 F7 1.332(4) . ?
C29 F8 1.337(4) . ?
C29 F9 1.348(4) . ?
C30 F11 1.335(4) . ?
C30 F12 1.340(4) . ?
C30 F10 1.341(4) . ?
C31 C32 1.531(5) . ?
C33 C33 1.100(16) 2_655 ?
C33 Cl3 1.242(9) 2_655 ?
C33 Cl3 1.696(10) . ?
C33 Cl1 1.709(9) . ?
C33 Cl2 1.788(8) . ?
C33 Cl1 1.819(10) 2_655 ?
Cl1 Cl3 0.696(5) 2_655 ?
Cl1 C33 1.819(10) 2_655 ?
Cl2 Cl3 2.223(6) 2_655 ?
Cl3 Cl1 0.696(5) 2_655 ?
Cl3 C33 1.242(9) 2_655 ?
Cl3 Cl2 2.223(6) 2_655 ?
Fe1 O1 1.753(4) . ?
Fe1 N2 2.051(3) . ?
Fe1 N2 2.051(3) 2_655 ?
Fe1 N1 2.055(3) . ?
Fe1 N1 2.055(3) 2_655 ?
Fe2 O1 1.755(4) . ?
Fe2 N4 2.044(3) . ?
Fe2 N4 2.044(3) 2_655 ?
Fe2 N3 2.046(3) 2_655 ?
Fe2 N3 2.046(3) . ?
