#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/64/4316490.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_4316490
loop_
_publ_author_name
'Takashi Kajiwara'
'Hiroki Tanaka'
'Motohiro Nakano'
'Shinya Takaishi'
'Yasuhiro Nakazawa'
'Masahiro Yamashita'
_publ_section_title
;
 Single-Chain Magnets Constructed by Using the Strict Orthogonality of
 Easy-Planes: Use of Structural Flexibility to Control the Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8358
_journal_page_last               8370
_journal_paper_doi               10.1021/ic100843k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H25 Cl3 Fe2 N9 O22'
_chemical_formula_weight         1045.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.469(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.701(3)
_cell_length_b                   18.414(4)
_cell_length_c                   15.352(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3873.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_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  0.1578
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21541
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
G. M. Sheldrick,  SADABS.  Program for Empirical Absorption 
Correction of Area Detector Data; University of Gottingen, 
Germany, 1996
;
_exptl_crystal_colour            bkack
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0995P)²+12.6997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                3402
_reflns_number_total             5918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100843k_si_002_1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'multi scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3872.9(15)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4316490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Fe1 Fe 0.24838(10) 0.25026(7) 0.51071(8) 0.0284(4) Uani 1 1 d . . .
Fe2 Fe 0.49439(9) 0.27823(6) 0.25782(8) 0.0248(4) Uani 1 1 d . . .
O1 O 0.3633(4) 0.3184(3) 0.4842(4) 0.0266(14) Uani 1 1 d . . .
O2 O 0.2514(4) 0.2220(3) 0.3824(4) 0.0320(16) Uani 1 1 d . . .
N1 N 0.5511(5) 0.3528(4) 0.3348(5) 0.0264(18) Uani 1 1 d . . .
N2 N 0.3965(5) 0.2779(4) 0.3454(4) 0.0236(17) Uani 1 1 d . . .
N3 N 0.4090(6) 0.2028(4) 0.2051(5) 0.0313(19) Uani 1 1 d . . .
C1 C 0.6334(6) 0.3922(4) 0.3217(6) 0.026(2) Uani 1 1 d . . .
H1 H 0.6690 0.3861 0.2694 0.032 Uiso 1 1 calc R . .
C2 C 0.6654(7) 0.4403(5) 0.3825(6) 0.033(2) Uani 1 1 d . . .
H2 H 0.7227 0.4678 0.3716 0.040 Uiso 1 1 calc R . .
C3 C 0.6170(7) 0.4499(5) 0.4591(7) 0.038(3) Uani 1 1 d . . .
H3 H 0.6398 0.4839 0.5012 0.046 Uiso 1 1 calc R . .
C4 C 0.5333(7) 0.4085(5) 0.4744(7) 0.035(2) Uani 1 1 d . . .
H4 H 0.4990 0.4122 0.5278 0.042 Uiso 1 1 calc R . .
C5 C 0.5022(6) 0.3626(5) 0.4097(6) 0.026(2) Uani 1 1 d . . .
C6 C 0.4126(6) 0.3174(4) 0.4186(5) 0.021(2) Uani 1 1 d . . .
C7 C 0.3203(6) 0.2303(4) 0.3335(5) 0.023(2) Uani 1 1 d . . .
C8 C 0.3297(7) 0.1880(5) 0.2525(6) 0.027(2) Uani 1 1 d . . .
C9 C 0.2644(8) 0.1346(5) 0.2294(7) 0.039(3) Uani 1 1 d . . .
H5 H 0.2087 0.1254 0.2642 0.047 Uiso 1 1 calc R . .
C10 C 0.2806(8) 0.0950(5) 0.1560(7) 0.046(3) Uani 1 1 d . . .
H6 H 0.2371 0.0572 0.1394 0.055 Uiso 1 1 calc R . .
C11 C 0.3619(9) 0.1107(6) 0.1055(7) 0.056(3) Uani 1 1 d . . .
H7 H 0.3735 0.0849 0.0530 0.067 Uiso 1 1 calc R . .
C12 C 0.4257(9) 0.1645(5) 0.1332(6) 0.047(3) Uani 1 1 d . . .
H8 H 0.4826 0.1743 0.1002 0.057 Uiso 1 1 calc R . .
O3 O 0.7429(4) 0.2232(3) 0.1389(4) 0.0288(15) Uani 1 1 d . . .
O4 O 0.6316(4) 0.3186(3) 0.0349(4) 0.0273(15) Uani 1 1 d . . .
N4 N 0.5774(5) 0.2023(4) 0.3117(5) 0.0288(19) Uani 1 1 d . . .
N5 N 0.5959(5) 0.2763(4) 0.1727(5) 0.0266(18) Uani 1 1 d . . .
N6 N 0.4391(5) 0.3527(4) 0.1796(5) 0.0268(18) Uani 1 1 d . . .
C13 C 0.5597(8) 0.1626(5) 0.3840(6) 0.044(3) Uani 1 1 d . . .
H9 H 0.5016 0.1713 0.4157 0.053 Uiso 1 1 calc R . .
C14 C 0.6235(8) 0.1101(5) 0.4129(8) 0.053(3) Uani 1 1 d . . .
H10 H 0.6110 0.0841 0.4650 0.064 Uiso 1 1 calc R . .
C15 C 0.7075(8) 0.0955(6) 0.3637(7) 0.051(3) Uani 1 1 d . . .
H11 H 0.7513 0.0582 0.3810 0.061 Uiso 1 1 calc R . .
C16 C 0.7251(7) 0.1356(5) 0.2913(6) 0.033(2) Uani 1 1 d . . .
H12 H 0.7823 0.1272 0.2583 0.040 Uiso 1 1 calc R . .
C17 C 0.6599(7) 0.1881(5) 0.2663(6) 0.029(2) Uani 1 1 d . . .
C18 C 0.6720(7) 0.2317(4) 0.1866(6) 0.028(2) Uani 1 1 d . . .
C19 C 0.5818(7) 0.3190(4) 0.0982(6) 0.023(2) Uani 1 1 d . . .
C20 C 0.4908(6) 0.3625(4) 0.1049(6) 0.024(2) Uani 1 1 d . . .
C21 C 0.4625(7) 0.4099(5) 0.0415(6) 0.032(2) Uani 1 1 d . . .
H13 H 0.4995 0.4149 -0.0102 0.038 Uiso 1 1 calc R . .
C22 C 0.3786(8) 0.4508(5) 0.0538(7) 0.039(3) Uani 1 1 d . . .
H14 H 0.3581 0.4851 0.0111 0.046 Uiso 1 1 calc R . .
C23 C 0.3267(7) 0.4413(5) 0.1273(6) 0.033(2) Uani 1 1 d . . .
H15 H 0.2686 0.4684 0.1363 0.039 Uiso 1 1 calc R . .
C24 C 0.3583(7) 0.3918(5) 0.1899(7) 0.036(2) Uani 1 1 d . . .
H16 H 0.3212 0.3857 0.2413 0.043 Uiso 1 1 calc R . .
Cl1 Cl 0.1441(2) 0.40788(14) 0.4906(2) 0.0566(9) Uani 1 1 d . . .
O5 O 0.1379(5) 0.3279(3) 0.4845(5) 0.0436(18) Uani 1 1 d . . .
O6 O 0.2144(8) 0.4329(5) 0.4313(8) 0.111(4) Uani 1 1 d . . .
O7 O 0.0509(7) 0.4355(5) 0.4685(7) 0.087(3) Uani 1 1 d . . .
O8 O 0.1705(10) 0.4262(5) 0.5785(7) 0.111(4) Uani 1 1 d . . .
Cl2 Cl 0.3503(2) 0.09665(14) 0.5575(2) 0.0507(8) Uani 1 1 d . . .
O9 O 0.3640(5) 0.1723(3) 0.5311(4) 0.0423(18) Uani 1 1 d . . .
O10 O 0.3011(7) 0.0575(5) 0.4930(8) 0.102(4) Uani 1 1 d . . .
O11 O 0.4448(6) 0.0681(4) 0.5745(6) 0.068(2) Uani 1 1 d . . .
O12 O 0.2954(7) 0.0957(5) 0.6354(6) 0.095(4) Uani 1 1 d . . .
Cl3 Cl 0.50627(18) 0.55891(13) 0.24784(16) 0.0395(7) Uani 1 1 d . . .
O13 O 0.5600(6) 0.6063(4) 0.3033(5) 0.070(3) Uani 1 1 d . . .
O14 O 0.4438(5) 0.5149(4) 0.3010(5) 0.052(2) Uani 1 1 d . . .
O15 O 0.4482(6) 0.5995(4) 0.1881(6) 0.067(2) Uani 1 1 d . . .
O16 O 0.5703(6) 0.5125(4) 0.1993(5) 0.063(2) Uani 1 1 d . . .
O17 O 1.0718(16) 0.5357(9) 0.1997(9) 0.243(12) Uani 1 1 d . . .
O18 O 1.1005(10) 0.4255(10) 0.2310(11) 0.163(8) Uani 1 1 d . . .
N7 N 1.0577(15) 0.4783(9) 0.2325(9) 0.108(6) Uani 1 1 d . . .
C25 C 0.9668(13) 0.4742(9) 0.2807(9) 0.105(6) Uani 1 1 d . . .
H17 H 0.9811 0.4632 0.3419 0.158 Uiso 1 1 calc R . .
H18 H 0.9256 0.4358 0.2559 0.158 Uiso 1 1 calc R . .
H19 H 0.9326 0.5208 0.2767 0.158 Uiso 1 1 calc R . .
O19A O 0.8316(12) 0.2962(9) 0.3017(11) 0.057(6) Uiso 0.476(17) 1 d P A 1
O20A O 0.8629(13) 0.3555(9) 0.4151(11) 0.059(6) Uiso 0.476(17) 1 d P A 1
C26A C 0.930(2) 0.2431(17) 0.404(2) 0.074(9) Uiso 0.476(17) 1 d P A 1
H20A H 0.9218 0.2396 0.4676 0.111 Uiso 0.476(17) 1 calc PR A 1
H21A H 0.9985 0.2537 0.3913 0.111 Uiso 0.476(17) 1 calc PR A 1
H22 H 0.9114 0.1969 0.3772 0.111 Uiso 0.476(17) 1 calc PR A 1
O19B O 0.835(2) 0.3137(14) 0.3666(17) 0.110(9) Uiso 0.524(17) 1 d P A 2
O20B O 0.892(2) 0.2403(14) 0.4510(17) 0.123(10) Uiso 0.524(17) 1 d P A 2
C26B C 0.972(3) 0.2676(17) 0.329(2) 0.105(12) Uiso 0.524(17) 1 d P A 2
H20B H 0.9918 0.2177 0.3431 0.158 Uiso 0.524(17) 1 calc PR A 2
H21B H 1.0251 0.3011 0.3450 0.158 Uiso 0.524(17) 1 calc PR A 2
H22B H 0.9582 0.2716 0.2667 0.158 Uiso 0.524(17) 1 calc PR A 2
N8 N 0.8839(15) 0.2864(10) 0.3787(11) 0.117(6) Uiso 1 1 d . . .
O21A O 0.6707(14) 0.2642(9) 0.4884(12) 0.074(5) Uiso 0.50 1 d P B 1
O22A O 0.7533(14) 0.2225(9) 0.5892(11) 0.071(5) Uiso 0.50 1 d P B 1
N9A N 0.6779(15) 0.2423(10) 0.5633(12) 0.046(5) Uiso 0.50 1 d P B 1
O21B O 0.605(3) 0.2625(19) 0.562(3) 0.179(14) Uiso 0.50 1 d P B 2
O22B O 0.6917(19) 0.2161(12) 0.6448(15) 0.104(7) Uiso 0.50 1 d P B 2
N10 N 0.6029(14) 0.2361(9) 0.6236(12) 0.108(5) Uiso 0.92 1 d P . .
C27B C 0.537(3) 0.233(2) 0.672(3) 0.129(14) Uiso 0.50 1 d P B 2
H23B H 0.5609 0.2386 0.7319 0.193 Uiso 0.50 1 calc PR B 2
H24B H 0.5045 0.1858 0.6658 0.193 Uiso 0.50 1 calc PR B 2
H25B H 0.4903 0.2718 0.6585 0.193 Uiso 0.50 1 calc PR B 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'
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
_geom_angle_publ_flag
O3 Fe1 O2 178.7(2) 4_566 . ?
O3 Fe1 O1 94.6(2) 4_566 . ?
O2 Fe1 O1 86.7(2) . . ?
O3 Fe1 O4 86.5(2) 4_566 4_566 ?
O2 Fe1 O4 92.2(2) . 4_566 ?
O1 Fe1 O4 178.8(2) . 4_566 ?
O3 Fe1 O5 89.4(3) 4_566 . ?
O2 Fe1 O5 90.5(3) . . ?
O1 Fe1 O5 95.6(2) . . ?
O4 Fe1 O5 84.0(2) 4_566 . ?
O3 Fe1 O9 93.0(3) 4_566 . ?
O2 Fe1 O9 87.1(3) . . ?
O1 Fe1 O9 82.7(2) . . ?
O4 Fe1 O9 97.6(2) 4_566 . ?
O5 Fe1 O9 177.2(3) . . ?
N2 Fe2 N5 177.8(3) . . ?
N2 Fe2 N1 81.7(3) . . ?
N5 Fe2 N1 97.9(3) . . ?
N2 Fe2 N6 99.4(3) . . ?
N5 Fe2 N6 82.8(3) . . ?
N1 Fe2 N6 91.6(3) . . ?
N2 Fe2 N4 96.2(3) . . ?
N5 Fe2 N4 81.6(3) . . ?
N1 Fe2 N4 91.1(3) . . ?
N6 Fe2 N4 164.4(3) . . ?
N2 Fe2 N3 82.5(3) . . ?
N5 Fe2 N3 97.9(3) . . ?
N1 Fe2 N3 164.2(3) . . ?
N6 Fe2 N3 90.9(3) . . ?
N4 Fe2 N3 90.6(3) . . ?
C6 O1 Fe1 125.8(5) . . ?
C7 O2 Fe1 125.8(6) . . ?
C5 N1 C1 118.3(8) . . ?
C5 N1 Fe2 114.2(6) . . ?
C1 N1 Fe2 127.5(6) . . ?
C6 N2 C7 124.8(7) . . ?
C6 N2 Fe2 118.1(6) . . ?
C7 N2 Fe2 116.5(5) . . ?
C12 N3 C8 119.3(9) . . ?
C12 N3 Fe2 127.2(7) . . ?
C8 N3 Fe2 113.4(6) . . ?
N1 C1 C2 120.7(9) . . ?
C1 C2 C3 121.4(9) . . ?
C2 C3 C4 118.6(9) . . ?
C5 C4 C3 117.7(9) . . ?
N1 C5 C4 123.2(8) . . ?
N1 C5 C6 114.7(8) . . ?
C4 C5 C6 122.0(8) . . ?
O1 C6 N2 127.3(8) . . ?
O1 C6 C5 122.0(8) . . ?
N2 C6 C5 110.7(8) . . ?
O2 C7 N2 126.0(8) . . ?
O2 C7 C8 121.8(8) . . ?
N2 C7 C8 112.2(8) . . ?
N3 C8 C9 122.3(8) . . ?
N3 C8 C7 115.4(8) . . ?
C9 C8 C7 122.3(8) . . ?
C10 C9 C8 119.1(9) . . ?
C9 C10 C11 119.1(10) . . ?
C12 C11 C10 118.9(9) . . ?
N3 C12 C11 121.4(10) . . ?
C18 O3 Fe1 125.6(6) . 4_665 ?
C19 O4 Fe1 126.6(6) . 4_665 ?
C13 N4 C17 118.2(8) . . ?
C13 N4 Fe2 128.2(7) . . ?
C17 N4 Fe2 113.6(6) . . ?
C18 N5 C19 125.1(8) . . ?
C18 N5 Fe2 118.0(6) . . ?
C19 N5 Fe2 116.8(6) . . ?
C24 N6 C20 117.7(8) . . ?
C24 N6 Fe2 128.3(7) . . ?
C20 N6 Fe2 113.9(6) . . ?
N4 C13 C14 121.8(9) . . ?
C13 C14 C15 118.8(9) . . ?
C16 C15 C14 119.2(9) . . ?
C15 C16 C17 119.6(9) . . ?
N4 C17 C16 122.4(8) . . ?
N4 C17 C18 114.9(8) . . ?
C16 C17 C18 122.7(8) . . ?
O3 C18 N5 126.8(8) . . ?
O3 C18 C17 121.3(8) . . ?
N5 C18 C17 111.9(8) . . ?
O4 C19 N5 125.9(8) . . ?
O4 C19 C20 123.1(8) . . ?
N5 C19 C20 110.9(7) . . ?
C21 C20 N6 122.6(8) . . ?
C21 C20 C19 122.0(8) . . ?
N6 C20 C19 115.3(8) . . ?
C20 C21 C22 118.8(9) . . ?
C23 C22 C21 119.0(9) . . ?
C22 C23 C24 119.9(9) . . ?
N6 C24 C23 121.8(9) . . ?
O6 Cl1 O7 110.4(6) . . ?
O6 Cl1 O8 111.3(8) . . ?
O7 Cl1 O8 111.2(7) . . ?
O6 Cl1 O5 109.0(6) . . ?
O7 Cl1 O5 107.0(5) . . ?
O8 Cl1 O5 107.9(5) . . ?
Cl1 O5 Fe1 128.3(4) . . ?
O10 Cl2 O12 109.6(7) . . ?
O10 Cl2 O11 111.9(6) . . ?
O12 Cl2 O11 109.3(6) . . ?
O10 Cl2 O9 111.0(6) . . ?
O12 Cl2 O9 108.4(5) . . ?
O11 Cl2 O9 106.5(5) . . ?
Cl2 O9 Fe1 125.3(4) . . ?
O13 Cl3 O15 110.4(6) . . ?
O13 Cl3 O14 108.3(5) . . ?
O15 Cl3 O14 109.3(5) . . ?
O13 Cl3 O16 111.2(5) . . ?
O15 Cl3 O16 108.6(5) . . ?
O14 Cl3 O16 109.1(5) . . ?
O18 N7 O17 132(2) . . ?
O18 N7 C25 114.1(17) . . ?
O17 N7 C25 114(2) . . ?
O19B N8 C26A 163(4) . . ?
O19B N8 O19A 49(2) . . ?
C26A N8 O19A 134(3) . . ?
O19B N8 O20B 125(3) . . ?
C26A N8 O20B 40(2) . . ?
O19A N8 O20B 142.1(19) . . ?
O19B N8 O20A 53(2) . . ?
C26A N8 O20A 129(3) . . ?
O19A N8 O20A 96.6(18) . . ?
O20B N8 O20A 104.2(18) . . ?
O19B N8 C26B 132(3) . . ?
C26A N8 C26B 62(2) . . ?
O19A N8 C26B 90.6(19) . . ?
O20B N8 C26B 102(2) . . ?
O20A N8 C26B 126(2) . . ?
O22A N9A O21A 119(2) . . ?
O22A N9A N10 113.9(19) . . ?
O21A N9A N10 127(2) . . ?
O21B N10 C27B 128(4) . . ?
O21B N10 O22B 108(3) . . ?
C27B N10 O22B 123(3) . . ?
O21B N10 N9A 49(2) . . ?
C27B N10 N9A 177(3) . . ?
O22B N10 N9A 60.0(16) . . ?
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
Fe1 O3 2.030(6) 4_566 ?
Fe1 O2 2.037(6) . ?
Fe1 O1 2.056(6) . ?
Fe1 O4 2.077(6) 4_566 ?
Fe1 O5 2.119(6) . ?
Fe1 O9 2.159(7) . ?
Fe2 N2 1.907(7) . ?
Fe2 N5 1.916(7) . ?
Fe2 N1 1.967(7) . ?
Fe2 N6 1.970(7) . ?
Fe2 N4 1.979(7) . ?
Fe2 N3 1.985(8) . ?
O1 C6 1.217(10) . ?
O2 C7 1.220(10) . ?
N1 C5 1.349(11) . ?
N1 C1 1.357(11) . ?
N2 C6 1.355(10) . ?
N2 C7 1.374(11) . ?
N3 C12 1.331(12) . ?
N3 C8 1.341(11) . ?
C1 C2 1.357(12) . ?
C2 C3 1.366(13) . ?
C3 C4 1.399(13) . ?
C4 C5 1.369(13) . ?
C5 C6 1.491(12) . ?
C7 C8 1.474(12) . ?
C8 C9 1.374(13) . ?
C9 C10 1.363(13) . ?
C10 C11 1.392(15) . ?
C11 C12 1.386(14) . ?
O3 C18 1.230(10) . ?
O3 Fe1 2.030(6) 4_665 ?
O4 C19 1.193(9) . ?
O4 Fe1 2.077(6) 4_665 ?
N4 C13 1.353(12) . ?
N4 C17 1.358(11) . ?
N5 C18 1.344(11) . ?
N5 C19 1.400(11) . ?
N6 C24 1.332(11) . ?
N6 C20 1.364(11) . ?
C13 C14 1.374(14) . ?
C14 C15 1.407(15) . ?
C15 C16 1.357(13) . ?
C16 C17 1.369(12) . ?
C17 C18 1.474(12) . ?
C19 C20 1.486(12) . ?
C20 C21 1.361(12) . ?
C21 C22 1.388(13) . ?
C22 C23 1.351(13) . ?
C23 C24 1.391(13) . ?
Cl1 O6 1.407(10) . ?
Cl1 O7 1.413(9) . ?
Cl1 O8 1.434(10) . ?
Cl1 O5 1.478(7) . ?
Cl2 O10 1.395(9) . ?
Cl2 O12 1.419(9) . ?
Cl2 O11 1.419(8) . ?
Cl2 O9 1.462(7) . ?
Cl3 O13 1.420(8) . ?
Cl3 O15 1.421(8) . ?
Cl3 O14 1.438(7) . ?
Cl3 O16 1.438(7) . ?
O17 N7 1.187(17) . ?
O18 N7 1.136(19) . ?
N7 C25 1.46(2) . ?
O19A N8 1.39(2) . ?
O20A N8 1.42(2) . ?
C26A N8 1.09(3) . ?
O19B N8 0.86(3) . ?
O20B N8 1.40(3) . ?
C26B N8 1.48(3) . ?
O21A N9A 1.22(2) . ?
O22A N9A 1.16(2) . ?
N9A N10 1.39(3) . ?
O21B N10 1.07(4) . ?
O22B N10 1.31(3) . ?
N10 C27B 1.18(4) . ?
