#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/64/4316491.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_4316491
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            'C30 H32 Cl3 Fe2 N8 O22'
_chemical_formula_weight         1074.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                109.849(3)
_cell_angle_beta                 91.070(3)
_cell_angle_gamma                90.302(3)
_cell_formula_units_Z            4
_cell_length_a                   13.7728(16)
_cell_length_b                   16.1281(19)
_cell_length_c                   19.790(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4133.7(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41980
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.6023
_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            black
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                8794
_reflns_number_total             18980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100843k_si_002_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4133.8(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316491
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73244(4) -0.25950(4) -0.48382(3) 0.01743(15) Uani 1 1 d . . .
Fe2 Fe 0.72838(4) 0.00561(4) -0.24127(3) 0.01404(15) Uani 1 1 d . . .
Fe3 Fe 0.75989(4) 0.24925(4) 0.01147(3) 0.01744(15) Uani 1 1 d . . .
Fe4 Fe 0.77757(4) 0.50232(4) 0.26065(3) 0.01376(15) Uani 1 1 d . . .
O1 O 0.80756(19) -0.22408(18) -0.38650(14) 0.0202(7) Uani 1 1 d . . .
O2 O 0.63523(18) -0.16285(17) -0.43195(14) 0.0174(7) Uani 1 1 d . . .
N1 N 0.8540(2) -0.0435(2) -0.22672(18) 0.0171(8) Uani 1 1 d . . .
N2 N 0.7286(2) -0.0919(2) -0.32946(17) 0.0139(8) Uani 1 1 d . . .
N3 N 0.6060(2) 0.0307(2) -0.28212(17) 0.0128(8) Uani 1 1 d . . .
C1 C 0.9177(3) -0.0095(3) -0.1723(2) 0.0214(11) Uani 1 1 d . . .
H1 H 0.9053 0.0463 -0.1373 0.026 Uiso 1 1 calc R . .
C2 C 1.0004(3) -0.0536(3) -0.1660(2) 0.0265(12) Uani 1 1 d . . .
H2 H 1.0448 -0.0271 -0.1273 0.032 Uiso 1 1 calc R . .
C3 C 1.0207(3) -0.1368(3) -0.2156(2) 0.0233(11) Uani 1 1 d . . .
C4 C 0.9558(3) -0.1697(3) -0.2735(2) 0.0199(10) Uani 1 1 d . . .
H3 H 0.9680 -0.2245 -0.3100 0.024 Uiso 1 1 calc R . .
C5 C 0.8736(3) -0.1227(3) -0.2779(2) 0.0166(10) Uani 1 1 d . . .
C6 C 0.8012(3) -0.1527(3) -0.3375(2) 0.0178(10) Uani 1 1 d . . .
C7 C 0.6514(3) -0.1016(3) -0.3758(2) 0.0137(9) Uani 1 1 d . . .
C8 C 0.5838(3) -0.0264(3) -0.3488(2) 0.0128(9) Uani 1 1 d . . .
C9 C 0.5058(3) -0.0153(3) -0.3890(2) 0.0180(10) Uani 1 1 d . . .
H4 H 0.4922 -0.0575 -0.4351 0.022 Uiso 1 1 calc R . .
C10 C 0.4458(3) 0.0592(3) -0.3617(2) 0.0188(10) Uani 1 1 d . . .
C11 C 0.4675(3) 0.1137(3) -0.2922(2) 0.0190(10) Uani 1 1 d . . .
H5 H 0.4271 0.1626 -0.2701 0.023 Uiso 1 1 calc R . .
C12 C 0.5462(3) 0.0987(3) -0.2545(2) 0.0186(10) Uani 1 1 d . . .
H6 H 0.5588 0.1380 -0.2070 0.022 Uiso 1 1 calc R . .
C13 C 1.1060(3) -0.1875(3) -0.2059(2) 0.0358(13) Uani 1 1 d . . .
H7 H 1.1649 -0.1513 -0.2004 0.054 Uiso 1 1 calc R . .
H8 H 1.1115 -0.2410 -0.2480 0.054 Uiso 1 1 calc R . .
H9 H 1.0980 -0.2037 -0.1628 0.054 Uiso 1 1 calc R . .
C14 C 0.3679(3) 0.0790(3) -0.4066(2) 0.0276(12) Uani 1 1 d . . .
H10 H 0.3175 0.1138 -0.3755 0.041 Uiso 1 1 calc R . .
H11 H 0.3393 0.0237 -0.4391 0.041 Uiso 1 1 calc R . .
H12 H 0.3954 0.1126 -0.4348 0.041 Uiso 1 1 calc R . .
O3 O 0.68378(19) 0.13227(17) -0.03276(14) 0.0171(7) Uani 1 1 d . . .
O4 O 0.78049(19) 0.24361(17) -0.09323(14) 0.0172(7) Uani 1 1 d . . .
N4 N 0.6644(2) -0.0591(2) -0.18581(17) 0.0154(8) Uani 1 1 d . . .
N5 N 0.7259(2) 0.0994(2) -0.15177(17) 0.0127(8) Uani 1 1 d . . .
N6 N 0.7944(2) 0.0948(2) -0.27106(17) 0.0157(8) Uani 1 1 d . . .
C15 C 0.6369(3) -0.1436(3) -0.2079(2) 0.0183(10) Uani 1 1 d . . .
H13 H 0.6457 -0.1789 -0.2566 0.022 Uiso 1 1 calc R . .
C16 C 0.5958(3) -0.1813(3) -0.1617(2) 0.0229(11) Uani 1 1 d . . .
H14 H 0.5767 -0.2416 -0.1795 0.028 Uiso 1 1 calc R . .
C17 C 0.5822(3) -0.1325(3) -0.0904(2) 0.0194(10) Uani 1 1 d . . .
C18 C 0.6117(3) -0.0448(3) -0.0679(2) 0.0185(10) Uani 1 1 d . . .
H15 H 0.6040 -0.0085 -0.0192 0.022 Uiso 1 1 calc R . .
C19 C 0.6518(3) -0.0104(3) -0.1155(2) 0.0154(10) Uani 1 1 d . . .
C20 C 0.6876(3) 0.0815(3) -0.0949(2) 0.0134(9) Uani 1 1 d . . .
C21 C 0.7694(3) 0.1777(3) -0.1480(2) 0.0145(9) Uani 1 1 d . . .
C22 C 0.8042(3) 0.1746(3) -0.2194(2) 0.0140(9) Uani 1 1 d . . .
C23 C 0.8440(3) 0.2463(3) -0.2320(2) 0.0164(10) Uani 1 1 d . . .
H16 H 0.8500 0.3013 -0.1941 0.020 Uiso 1 1 calc R . .
C24 C 0.8751(3) 0.2384(3) -0.2998(2) 0.0182(10) Uani 1 1 d . . .
C25 C 0.8681(3) 0.1564(3) -0.3514(2) 0.0246(11) Uani 1 1 d . . .
H17 H 0.8914 0.1478 -0.3981 0.029 Uiso 1 1 calc R . .
C26 C 0.8279(3) 0.0860(3) -0.3365(2) 0.0195(10) Uani 1 1 d . . .
H18 H 0.8238 0.0300 -0.3734 0.023 Uiso 1 1 calc R . .
C27 C 0.5379(3) -0.1717(3) -0.0402(2) 0.0283(12) Uani 1 1 d . . .
H19 H 0.4673 -0.1755 -0.0478 0.042 Uiso 1 1 calc R . .
H20 H 0.5534 -0.1345 0.0094 0.042 Uiso 1 1 calc R . .
H21 H 0.5638 -0.2308 -0.0491 0.042 Uiso 1 1 calc R . .
C28 C 0.9095(3) 0.3175(3) -0.3178(2) 0.0244(11) Uani 1 1 d . . .
H22 H 0.9653 0.3010 -0.3494 0.037 Uiso 1 1 calc R . .
H23 H 0.9288 0.3650 -0.2734 0.037 Uiso 1 1 calc R . .
H24 H 0.8569 0.3377 -0.3421 0.037 Uiso 1 1 calc R . .
O5 O 0.83646(19) 0.36698(17) 0.05517(14) 0.0178(7) Uani 1 1 d . . .
O6 O 0.73384(19) 0.26111(17) 0.11719(14) 0.0161(7) Uani 1 1 d . . .
N7 N 0.8421(2) 0.5643(2) 0.20471(17) 0.0139(8) Uani 1 1 d . . .
N8 N 0.7845(2) 0.4066(2) 0.17276(17) 0.0131(8) Uani 1 1 d . . .
N9 N 0.7156(2) 0.4132(2) 0.29333(17) 0.0133(8) Uani 1 1 d . . .
C29 C 0.8665(3) 0.6496(3) 0.2257(2) 0.0204(10) Uani 1 1 d . . .
H25 H 0.8524 0.6866 0.2732 0.024 Uiso 1 1 calc R . .
C30 C 0.9123(3) 0.6856(3) 0.1798(2) 0.0213(11) Uani 1 1 d . . .
H26 H 0.9295 0.7464 0.1966 0.026 Uiso 1 1 calc R . .
C31 C 0.9328(3) 0.6347(3) 0.1107(2) 0.0208(10) Uani 1 1 d . . .
C32 C 0.9078(3) 0.5458(3) 0.0900(2) 0.0204(10) Uani 1 1 d . . .
H27 H 0.9217 0.5077 0.0429 0.024 Uiso 1 1 calc R . .
C33 C 0.8639(3) 0.5133(3) 0.1363(2) 0.0143(9) Uani 1 1 d . . .
C34 C 0.8275(3) 0.4207(3) 0.1163(2) 0.0135(9) Uani 1 1 d . . .
C35 C 0.7411(3) 0.3286(3) 0.1697(2) 0.0142(9) Uani 1 1 d . . .
C36 C 0.7019(3) 0.3342(3) 0.2410(2) 0.0136(9) Uani 1 1 d . . .
C37 C 0.6559(3) 0.2638(3) 0.2519(2) 0.0190(10) Uani 1 1 d . . .
H28 H 0.6461 0.2101 0.2130 0.023 Uiso 1 1 calc R . .
C38 C 0.6240(3) 0.2715(3) 0.3199(2) 0.0222(11) Uani 1 1 d . . .
C39 C 0.6383(3) 0.3535(3) 0.3739(2) 0.0233(11) Uani 1 1 d . . .
H29 H 0.6171 0.3620 0.4212 0.028 Uiso 1 1 calc R . .
C40 C 0.6829(3) 0.4220(3) 0.3591(2) 0.0208(10) Uani 1 1 d . . .
H30 H 0.6909 0.4772 0.3966 0.025 Uiso 1 1 calc R . .
C41 C 0.9813(3) 0.6734(3) 0.0600(2) 0.0327(12) Uani 1 1 d . . .
H31 H 0.9814 0.7378 0.0809 0.049 Uiso 1 1 calc R . .
H32 H 0.9455 0.6547 0.0139 0.049 Uiso 1 1 calc R . .
H33 H 1.0483 0.6526 0.0524 0.049 Uiso 1 1 calc R . .
C42 C 0.5759(3) 0.1972(3) 0.3357(2) 0.0340(13) Uani 1 1 d . . .
H34 H 0.5641 0.1481 0.2908 0.051 Uiso 1 1 calc R . .
H35 H 0.5139 0.2170 0.3590 0.051 Uiso 1 1 calc R . .
H36 H 0.6181 0.1778 0.3678 0.051 Uiso 1 1 calc R . .
O7 O 0.83869(19) 0.65143(18) 0.46536(14) 0.0207(7) Uani 1 1 d . . .
O8 O 0.66230(19) 0.70368(18) 0.41757(14) 0.0190(7) Uani 1 1 d . . .
N10 N 0.9045(2) 0.4883(2) 0.30274(17) 0.0168(8) Uani 1 1 d . . .
N11 N 0.7671(2) 0.5953(2) 0.35079(17) 0.0132(8) Uani 1 1 d . . .
N12 N 0.6505(2) 0.5458(2) 0.24210(17) 0.0129(8) Uani 1 1 d . . .
C43 C 0.9785(3) 0.4348(3) 0.2712(2) 0.0187(10) Uani 1 1 d . . .
H37 H 0.9725 0.3997 0.2218 0.022 Uiso 1 1 calc R . .
C44 C 1.0621(3) 0.4303(3) 0.3089(2) 0.0237(11) Uani 1 1 d . . .
H38 H 1.1126 0.3923 0.2849 0.028 Uiso 1 1 calc R . .
C45 C 1.0739(3) 0.4790(3) 0.3798(2) 0.0216(11) Uani 1 1 d . . .
C46 C 0.9995(3) 0.5356(3) 0.4123(2) 0.0179(10) Uani 1 1 d . . .
H39 H 1.0052 0.5713 0.4615 0.022 Uiso 1 1 calc R . .
C47 C 0.9179(3) 0.5396(3) 0.3729(2) 0.0149(10) Uani 1 1 d . . .
C48 C 0.8374(3) 0.6028(3) 0.4021(2) 0.0170(10) Uani 1 1 d . . .
C49 C 0.6835(3) 0.6434(3) 0.3625(2) 0.0146(9) Uani 1 1 d . . .
C50 C 0.6173(3) 0.6136(3) 0.2986(2) 0.0147(9) Uani 1 1 d . . .
C51 C 0.5277(3) 0.6510(3) 0.2966(2) 0.0177(10) Uani 1 1 d . . .
H40 H 0.5058 0.6976 0.3373 0.021 Uiso 1 1 calc R . .
C52 C 0.4700(3) 0.6203(3) 0.2350(2) 0.0190(10) Uani 1 1 d . . .
C53 C 0.5064(3) 0.5533(3) 0.1779(2) 0.0199(10) Uani 1 1 d . . .
H41 H 0.4695 0.5313 0.1343 0.024 Uiso 1 1 calc R . .
C54 C 0.5949(3) 0.5182(3) 0.1832(2) 0.0180(10) Uani 1 1 d . . .
H42 H 0.6176 0.4717 0.1429 0.022 Uiso 1 1 calc R . .
C55 C 1.1640(3) 0.4736(3) 0.4218(2) 0.0379(14) Uani 1 1 d . . .
H43 H 1.1730 0.4126 0.4199 0.057 Uiso 1 1 calc R . .
H44 H 1.1575 0.5119 0.4719 0.057 Uiso 1 1 calc R . .
H45 H 1.2202 0.4928 0.4010 0.057 Uiso 1 1 calc R . .
C56 C 0.3700(3) 0.6577(3) 0.2319(2) 0.0263(11) Uani 1 1 d . . .
H46 H 0.3592 0.6642 0.1848 0.039 Uiso 1 1 calc R . .
H47 H 0.3654 0.7154 0.2697 0.039 Uiso 1 1 calc R . .
H48 H 0.3206 0.6176 0.2390 0.039 Uiso 1 1 calc R . .
O9 O 0.7980(2) -0.1493(2) -0.50329(18) 0.0406(9) Uani 1 1 d . . .
Cl1A Cl 0.89472(19) -0.1211(2) -0.5085(2) 0.0330(8) Uiso 0.559(6) 1 d P A 1
O10A O 0.9408(4) -0.1096(4) -0.4412(3) 0.039(2) Uiso 0.559(6) 1 d P A 1
O11A O 0.8893(5) -0.0372(5) -0.5186(4) 0.047(2) Uiso 0.559(6) 1 d P A 1
O12A O 0.9437(6) -0.1894(5) -0.5666(4) 0.060(2) Uiso 0.559(6) 1 d P A 1
Cl1B Cl 0.8933(3) -0.1456(3) -0.5373(3) 0.0495(12) Uiso 0.441(6) 1 d P A 2
O10B O 0.9727(7) -0.1690(7) -0.5023(6) 0.083(4) Uiso 0.441(6) 1 d P A 2
O11B O 0.9053(7) -0.0639(8) -0.5473(6) 0.064(3) Uiso 0.441(6) 1 d P A 2
O12B O 0.8767(8) -0.2056(7) -0.6093(6) 0.088(4) Uiso 0.441(6) 1 d P A 2
O13 O 0.6485(2) -0.35988(18) -0.46552(15) 0.0269(8) Uani 1 1 d . . .
Cl2 Cl 0.57365(9) 0.35027(8) -0.02636(6) 0.0299(3) Uani 1 1 d . . .
O14 O 0.6299(2) 0.32526(18) 0.02762(14) 0.0236(7) Uani 1 1 d . . .
O15 O 0.4842(2) 0.3878(2) 0.00590(18) 0.0494(10) Uani 1 1 d . . .
O16 O 0.6304(2) 0.4132(2) -0.04605(18) 0.0492(10) Uani 1 1 d . . .
O17 O 0.5557(2) 0.2718(2) -0.08848(16) 0.0423(9) Uani 1 1 d . . .
O18 O 0.8816(2) 0.16540(19) 0.00270(14) 0.0257(8) Uani 1 1 d . . .
Cl3 Cl 0.34965(9) 0.81492(8) 0.44212(7) 0.0387(3) Uani 1 1 d . . .
O19 O 0.3552(3) 0.8579(3) 0.3903(3) 0.0961(18) Uani 1 1 d . . .
O20 O 0.2987(3) 0.8658(3) 0.5023(2) 0.0868(16) Uani 1 1 d . . .
O21 O 0.3017(2) 0.7310(2) 0.40981(17) 0.0431(9) Uani 1 1 d . . .
O22 O 0.4459(2) 0.8013(2) 0.46339(19) 0.0482(10) Uani 1 1 d . . .
Cl4 Cl 0.40196(9) 0.42462(8) 0.30606(7) 0.0355(3) Uani 1 1 d . . .
O23 O 0.3270(3) 0.4764(3) 0.2925(2) 0.0629(12) Uani 1 1 d . . .
O24 O 0.4673(3) 0.3964(2) 0.24765(19) 0.0542(11) Uani 1 1 d . . .
O25 O 0.3634(3) 0.3486(2) 0.31957(18) 0.0516(10) Uani 1 1 d . . .
O26 O 0.4543(3) 0.4762(3) 0.3704(2) 0.0800(15) Uani 1 1 d . . .
Cl5 Cl 0.65635(10) 0.00688(8) 0.14549(7) 0.0369(3) Uani 1 1 d . . .
O27 O 0.7209(3) -0.0521(2) 0.0961(2) 0.0701(13) Uani 1 1 d . . .
O28 O 0.6329(3) 0.0750(2) 0.11742(18) 0.0483(10) Uani 1 1 d . . .
O29 O 0.5709(3) -0.0400(2) 0.1509(2) 0.0595(11) Uani 1 1 d . . .
O30 O 0.7029(3) 0.0430(3) 0.21334(19) 0.0711(13) Uani 1 1 d . . .
Cl6 Cl 1.12213(10) 0.23251(9) 0.09847(7) 0.0414(3) Uani 1 1 d . . .
O31 O 1.0543(4) 0.3023(3) 0.1095(2) 0.1078(19) Uani 1 1 d . B .
O32 O 1.0654(3) 0.1542(3) 0.0613(2) 0.0916(16) Uani 1 1 d . B 1
O33 O 1.1947(3) 0.2380(2) 0.0503(2) 0.0628(12) Uani 1 1 d . B .
O34A O 1.1695(9) 0.1924(15) 0.1446(8) 0.054(6) Uiso 0.307(18) 1 d P B 1
O34B O 1.1567(4) 0.2471(7) 0.1682(4) 0.062(3) Uiso 0.693(18) 1 d P B 2
N13 N 0.6811(3) 0.6928(3) 0.1289(2) 0.0316(10) Uani 1 1 d . . .
O35 O 0.7007(2) 0.6174(2) 0.08982(17) 0.0411(9) Uani 1 1 d . . .
O36 O 0.6605(2) 0.7118(2) 0.19215(18) 0.0380(9) Uani 1 1 d . . .
C57 C 0.6864(4) 0.7633(3) 0.0984(3) 0.0535(16) Uani 1 1 d . . .
H49 H 0.7058 0.7389 0.0482 0.080 Uiso 1 1 calc R . .
H50 H 0.7344 0.8077 0.1258 0.080 Uiso 1 1 calc R . .
H51 H 0.6227 0.7907 0.1009 0.080 Uiso 1 1 calc R . .
C58 C 0.2668(4) 0.4429(3) 0.1069(3) 0.0528(16) Uani 1 1 d . . .
H52 H 0.3053 0.4512 0.1509 0.079 Uiso 1 1 calc R . .
H53 H 0.3041 0.4643 0.0743 0.079 Uiso 1 1 calc R . .
H54 H 0.2515 0.3802 0.0834 0.079 Uiso 1 1 calc R . .
N14 N 0.1770(3) 0.4923(3) 0.1250(3) 0.0424(12) Uani 1 1 d . . .
O37 O 0.1405(3) 0.5190(4) 0.0827(3) 0.115(2) Uani 1 1 d . . .
O38 O 0.1442(4) 0.5080(3) 0.1817(2) 0.0973(18) Uani 1 1 d . . .
N15 N 0.8721(3) 0.2821(3) 0.4175(2) 0.0443(12) Uani 1 1 d . . .
C59 C 0.8681(6) 0.2672(5) 0.4838(3) 0.125(4) Uani 1 1 d . . .
H55 H 0.9329 0.2761 0.5066 0.188 Uiso 1 1 calc R . .
H56 H 0.8459 0.2066 0.4754 0.188 Uiso 1 1 calc R . .
H57 H 0.8227 0.3085 0.5153 0.188 Uiso 1 1 calc R . .
O39 O 0.8361(3) 0.2256(3) 0.3649(2) 0.0738(14) Uani 1 1 d . . .
O40 O 0.9090(3) 0.3479(3) 0.4149(2) 0.0751(14) Uani 1 1 d . . .
N16 N 0.8826(4) -0.0693(3) 0.2913(3) 0.0577(14) Uani 1 1 d . . .
O41 O 0.8192(4) -0.1281(3) 0.2819(3) 0.118(2) Uani 1 1 d . . .
O42 O 0.9597(3) -0.0828(3) 0.2624(2) 0.0666(13) Uani 1 1 d . . .
C60 C 0.8557(4) 0.0174(4) 0.3372(3) 0.0655(19) Uani 1 1 d . . .
H58 H 0.8262 0.0135 0.3807 0.098 Uiso 1 1 calc R . .
H59 H 0.8090 0.0423 0.3116 0.098 Uiso 1 1 calc R . .
H60 H 0.9137 0.0555 0.3505 0.098 Uiso 1 1 calc R . .
O43 O 0.8452(2) 0.0069(2) 0.01067(17) 0.0382(9) Uani 1 1 d . . .
O44 O 0.4719(2) 0.6345(2) 0.47765(16) 0.0350(8) Uani 1 1 d . . .
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
O8 Fe1 O2 95.70(11) 1_544 . ?
O8 Fe1 O1 177.96(11) 1_544 . ?
O2 Fe1 O1 86.14(10) . . ?
O8 Fe1 O7 86.25(11) 1_544 1_544 ?
O2 Fe1 O7 175.31(11) . 1_544 ?
O1 Fe1 O7 91.85(10) . 1_544 ?
O8 Fe1 O13 85.73(11) 1_544 . ?
O2 Fe1 O13 92.65(11) . . ?
O1 Fe1 O13 95.08(11) . . ?
O7 Fe1 O13 91.75(11) 1_544 . ?
O8 Fe1 O9 90.49(12) 1_544 . ?
O2 Fe1 O9 80.50(11) . . ?
O1 Fe1 O9 88.94(12) . . ?
O7 Fe1 O9 95.24(12) 1_544 . ?
O13 Fe1 O9 171.82(11) . . ?
N5 Fe2 N2 177.64(14) . . ?
N5 Fe2 N6 82.26(14) . . ?
N2 Fe2 N6 100.09(14) . . ?
N5 Fe2 N3 98.05(13) . . ?
N2 Fe2 N3 82.22(13) . . ?
N6 Fe2 N3 89.87(13) . . ?
N5 Fe2 N1 97.53(14) . . ?
N2 Fe2 N1 82.28(14) . . ?
N6 Fe2 N1 90.46(14) . . ?
N3 Fe2 N1 164.31(14) . . ?
N5 Fe2 N4 82.35(13) . . ?
N2 Fe2 N4 95.29(14) . . ?
N6 Fe2 N4 164.55(14) . . ?
N3 Fe2 N4 93.68(13) . . ?
N1 Fe2 N4 90.15(13) . . ?
O3 Fe3 O4 85.96(10) . . ?
O3 Fe3 O5 179.55(11) . . ?
O4 Fe3 O5 93.60(11) . . ?
O3 Fe3 O6 95.19(11) . . ?
O4 Fe3 O6 176.63(11) . . ?
O5 Fe3 O6 85.25(11) . . ?
O3 Fe3 O18 83.90(11) . . ?
O4 Fe3 O18 89.09(11) . . ?
O5 Fe3 O18 96.16(11) . . ?
O6 Fe3 O18 94.18(10) . . ?
O3 Fe3 O14 92.34(11) . . ?
O4 Fe3 O14 96.25(11) . . ?
O5 Fe3 O14 87.64(11) . . ?
O6 Fe3 O14 80.54(10) . . ?
O18 Fe3 O14 173.25(12) . . ?
N8 Fe4 N11 177.37(14) . . ?
N8 Fe4 N7 82.00(14) . . ?
N11 Fe4 N7 100.61(14) . . ?
N8 Fe4 N9 82.80(13) . . ?
N11 Fe4 N9 94.59(14) . . ?
N7 Fe4 N9 164.79(13) . . ?
N8 Fe4 N12 97.11(13) . . ?
N11 Fe4 N12 82.59(13) . . ?
N7 Fe4 N12 91.25(13) . . ?
N9 Fe4 N12 91.21(13) . . ?
N8 Fe4 N10 98.60(13) . . ?
N11 Fe4 N10 81.79(13) . . ?
N7 Fe4 N10 89.22(13) . . ?
N9 Fe4 N10 92.47(13) . . ?
N12 Fe4 N10 164.19(13) . . ?
C6 O1 Fe1 125.3(3) . . ?
C7 O2 Fe1 125.7(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Fe2 127.2(3) . . ?
C5 N1 Fe2 113.8(3) . . ?
C7 N2 C6 124.7(3) . . ?
C7 N2 Fe2 117.8(2) . . ?
C6 N2 Fe2 117.1(3) . . ?
C12 N3 C8 117.4(3) . . ?
C12 N3 Fe2 128.4(3) . . ?
C8 N3 Fe2 114.0(3) . . ?
N1 C1 C2 121.4(4) . . ?
C1 C2 C3 121.3(4) . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 C13 122.0(4) . . ?
C2 C3 C13 121.4(4) . . ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 123.5(4) . . ?
O1 C6 N2 126.6(4) . . ?
O1 C6 C5 122.2(4) . . ?
N2 C6 C5 111.2(4) . . ?
O2 C7 N2 127.2(4) . . ?
O2 C7 C8 122.0(4) . . ?
N2 C7 C8 110.7(3) . . ?
N3 C8 C9 122.7(4) . . ?
N3 C8 C7 114.9(3) . . ?
C9 C8 C7 122.3(4) . . ?
C8 C9 C10 120.0(4) . . ?
C11 C10 C9 115.7(4) . . ?
C11 C10 C14 122.7(4) . . ?
C9 C10 C14 121.6(4) . . ?
C12 C11 C10 121.5(4) . . ?
N3 C12 C11 122.5(4) . . ?
C20 O3 Fe3 126.6(3) . . ?
C21 O4 Fe3 126.3(3) . . ?
C15 N4 C19 117.7(4) . . ?
C15 N4 Fe2 128.2(3) . . ?
C19 N4 Fe2 114.1(3) . . ?
C20 N5 C21 125.0(3) . . ?
C20 N5 Fe2 117.4(3) . . ?
C21 N5 Fe2 117.4(3) . . ?
C26 N6 C22 117.5(4) . . ?
C26 N6 Fe2 127.7(3) . . ?
C22 N6 Fe2 114.8(3) . . ?
N4 C15 C16 121.8(4) . . ?
C17 C16 C15 121.0(4) . . ?
C16 C17 C18 116.7(4) . . ?
C16 C17 C27 121.8(4) . . ?
C18 C17 C27 121.5(4) . . ?
C19 C18 C17 120.2(4) . . ?
N4 C19 C18 122.6(4) . . ?
N4 C19 C20 114.2(4) . . ?
C18 C19 C20 123.2(4) . . ?
O3 C20 N5 126.6(4) . . ?
O3 C20 C19 121.4(4) . . ?
N5 C20 C19 112.0(3) . . ?
O4 C21 N5 126.2(4) . . ?
O4 C21 C22 122.6(4) . . ?
N5 C21 C22 111.2(3) . . ?
N6 C22 C23 122.7(4) . . ?
N6 C22 C21 114.1(4) . . ?
C23 C22 C21 123.3(4) . . ?
C22 C23 C24 120.0(4) . . ?
C25 C24 C23 117.0(4) . . ?
C25 C24 C28 121.3(4) . . ?
C23 C24 C28 121.6(4) . . ?
C24 C25 C26 121.1(4) . . ?
N6 C26 C25 121.7(4) . . ?
C34 O5 Fe3 125.9(3) . . ?
C35 O6 Fe3 126.5(3) . . ?
C29 N7 C33 117.5(4) . . ?
C29 N7 Fe4 127.5(3) . . ?
C33 N7 Fe4 115.0(3) . . ?
C34 N8 C35 124.4(3) . . ?
C34 N8 Fe4 118.3(3) . . ?
C35 N8 Fe4 117.2(3) . . ?
C40 N9 C36 117.4(4) . . ?
C40 N9 Fe4 128.7(3) . . ?
C36 N9 Fe4 113.9(3) . . ?
N7 C29 C30 121.5(4) . . ?
C31 C30 C29 121.0(4) . . ?
C30 C31 C32 116.6(4) . . ?
C30 C31 C41 121.5(4) . . ?
C32 C31 C41 121.9(4) . . ?
C33 C32 C31 120.5(4) . . ?
C32 C33 N7 122.8(4) . . ?
C32 C33 C34 123.6(4) . . ?
N7 C33 C34 113.4(4) . . ?
O5 C34 N8 127.1(4) . . ?
O5 C34 C33 121.8(4) . . ?
N8 C34 C33 111.1(3) . . ?
O6 C35 N8 126.9(4) . . ?
O6 C35 C36 121.9(4) . . ?
N8 C35 C36 111.2(3) . . ?
N9 C36 C37 123.2(4) . . ?
N9 C36 C35 114.6(4) . . ?
C37 C36 C35 122.2(4) . . ?
C36 C37 C38 119.8(4) . . ?
C37 C38 C39 116.7(4) . . ?
C37 C38 C42 122.5(4) . . ?
C39 C38 C42 120.7(4) . . ?
C40 C39 C38 120.6(4) . . ?
N9 C40 C39 122.2(4) . . ?
C48 O7 Fe1 126.5(3) . 1_566 ?
C49 O8 Fe1 127.6(3) . 1_566 ?
C43 N10 C47 117.0(3) . . ?
C43 N10 Fe4 128.6(3) . . ?
C47 N10 Fe4 114.4(3) . . ?
C48 N11 C49 124.1(3) . . ?
C48 N11 Fe4 118.1(3) . . ?
C49 N11 Fe4 117.4(3) . . ?
C54 N12 C50 117.4(3) . . ?
C54 N12 Fe4 128.9(3) . . ?
C50 N12 Fe4 113.7(3) . . ?
N10 C43 C44 121.6(4) . . ?
C45 C44 C43 121.4(4) . . ?
C44 C45 C46 117.5(4) . . ?
C44 C45 C55 121.9(4) . . ?
C46 C45 C55 120.6(4) . . ?
C47 C46 C45 119.6(4) . . ?
N10 C47 C46 122.8(4) . . ?
N10 C47 C48 113.9(4) . . ?
C46 C47 C48 123.2(4) . . ?
O7 C48 N11 128.1(4) . . ?
O7 C48 C47 120.8(4) . . ?
N11 C48 C47 111.1(3) . . ?
O8 C49 N11 126.8(4) . . ?
O8 C49 C50 122.0(4) . . ?
N11 C49 C50 111.2(3) . . ?
N12 C50 C51 122.1(4) . . ?
N12 C50 C49 115.1(3) . . ?
C51 C50 C49 122.7(4) . . ?
C50 C51 C52 119.5(4) . . ?
C53 C52 C51 117.2(4) . . ?
C53 C52 C56 121.9(4) . . ?
C51 C52 C56 120.9(4) . . ?
C54 C53 C52 120.7(4) . . ?
N12 C54 C53 123.0(4) . . ?
Cl1A O9 Cl1B 22.46(18) . . ?
Cl1A O9 Fe1 135.4(2) . . ?
Cl1B O9 Fe1 128.0(3) . . ?
O10A Cl1A O9 106.1(3) . . ?
O10A Cl1A O11A 109.0(4) . . ?
O9 Cl1A O11A 107.4(4) . . ?
O10A Cl1A O12A 110.7(4) . . ?
O9 Cl1A O12A 109.2(4) . . ?
O11A Cl1A O12A 114.1(5) . . ?
O10B Cl1B O11B 113.7(7) . . ?
O10B Cl1B O12B 112.9(7) . . ?
O11B Cl1B O12B 103.0(7) . . ?
O10B Cl1B O9 113.7(5) . . ?
O11B Cl1B O9 110.4(5) . . ?
O12B Cl1B O9 102.0(5) . . ?
O16 Cl2 O15 111.3(2) . . ?
O16 Cl2 O17 110.2(2) . . ?
O15 Cl2 O17 111.2(2) . . ?
O16 Cl2 O14 108.00(18) . . ?
O15 Cl2 O14 107.54(19) . . ?
O17 Cl2 O14 108.43(19) . . ?
Cl2 O14 Fe3 127.45(17) . . ?
O20 Cl3 O19 111.1(3) . . ?
O20 Cl3 O22 109.6(2) . . ?
O19 Cl3 O22 108.4(2) . . ?
O20 Cl3 O21 109.7(2) . . ?
O19 Cl3 O21 108.9(3) . . ?
O22 Cl3 O21 109.1(2) . . ?
O23 Cl4 O24 111.5(2) . . ?
O23 Cl4 O26 108.6(3) . . ?
O24 Cl4 O26 109.5(3) . . ?
O23 Cl4 O25 111.2(2) . . ?
O24 Cl4 O25 109.3(2) . . ?
O26 Cl4 O25 106.6(2) . . ?
O30 Cl5 O29 110.2(2) . . ?
O30 Cl5 O28 110.2(2) . . ?
O29 Cl5 O28 110.2(2) . . ?
O30 Cl5 O27 109.6(3) . . ?
O29 Cl5 O27 109.3(2) . . ?
O28 Cl5 O27 107.3(2) . . ?
O34B Cl6 O33 114.1(3) . . ?
O34B Cl6 O31 101.7(5) . . ?
O33 Cl6 O31 110.6(3) . . ?
O34B Cl6 O34A 35.7(6) . . ?
O33 Cl6 O34A 104.7(6) . . ?
O31 Cl6 O34A 134.3(8) . . ?
O34B Cl6 O32 119.9(4) . . ?
O33 Cl6 O32 106.2(2) . . ?
O31 Cl6 O32 103.7(3) . . ?
O34A Cl6 O32 93.0(8) . . ?
O36 N13 O35 123.4(4) . . ?
O36 N13 C57 118.5(4) . . ?
O35 N13 C57 118.0(4) . . ?
O38 N14 O37 120.5(6) . . ?
O38 N14 C58 120.4(5) . . ?
O37 N14 C58 119.1(5) . . ?
O40 N15 O39 123.0(5) . . ?
O40 N15 C59 119.9(5) . . ?
O39 N15 C59 117.1(6) . . ?
O42 N16 O41 122.8(5) . . ?
O42 N16 C60 121.7(5) . . ?
O41 N16 C60 115.4(5) . . ?
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 O8 2.057(3) 1_544 ?
Fe1 O2 2.065(3) . ?
Fe1 O1 2.068(3) . ?
Fe1 O7 2.077(3) 1_544 ?
Fe1 O13 2.117(3) . ?
Fe1 O9 2.141(3) . ?
Fe2 N5 1.900(3) . ?
Fe2 N2 1.912(3) . ?
Fe2 N6 1.956(3) . ?
Fe2 N3 1.959(3) . ?
Fe2 N1 1.963(3) . ?
Fe2 N4 1.968(3) . ?
Fe3 O3 2.061(3) . ?
Fe3 O4 2.068(3) . ?
Fe3 O5 2.072(3) . ?
Fe3 O6 2.074(3) . ?
Fe3 O18 2.132(3) . ?
Fe3 O14 2.143(3) . ?
Fe4 N8 1.898(3) . ?
Fe4 N11 1.910(3) . ?
Fe4 N7 1.948(3) . ?
Fe4 N9 1.962(3) . ?
Fe4 N12 1.963(3) . ?
Fe4 N10 1.970(3) . ?
O1 C6 1.232(4) . ?
O2 C7 1.227(4) . ?
N1 C1 1.336(5) . ?
N1 C5 1.366(5) . ?
N2 C7 1.364(5) . ?
N2 C6 1.377(5) . ?
N3 C12 1.341(5) . ?
N3 C8 1.356(5) . ?
C1 C2 1.371(5) . ?
C2 C3 1.401(6) . ?
C3 C4 1.391(5) . ?
C3 C13 1.482(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.477(5) . ?
C7 C8 1.487(5) . ?
C8 C9 1.374(5) . ?
C9 C10 1.416(5) . ?
C10 C11 1.383(5) . ?
C10 C14 1.485(5) . ?
C11 C12 1.373(5) . ?
O3 C20 1.226(4) . ?
O4 C21 1.240(4) . ?
N4 C15 1.333(5) . ?
N4 C19 1.361(5) . ?
N5 C20 1.367(5) . ?
N5 C21 1.373(5) . ?
N6 C26 1.344(5) . ?
N6 C22 1.348(5) . ?
C15 C16 1.384(6) . ?
C16 C17 1.380(5) . ?
C17 C18 1.387(6) . ?
C17 C27 1.483(6) . ?
C18 C19 1.368(5) . ?
C19 C20 1.477(5) . ?
C21 C22 1.486(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.371(6) . ?
C24 C28 1.512(5) . ?
C25 C26 1.382(6) . ?
O5 C34 1.235(4) . ?
O6 C35 1.226(4) . ?
N7 C29 1.334(5) . ?
N7 C33 1.364(5) . ?
N8 C34 1.359(5) . ?
N8 C35 1.372(5) . ?
N9 C40 1.348(5) . ?
N9 C36 1.351(5) . ?
C29 C30 1.391(6) . ?
C30 C31 1.372(5) . ?
C31 C32 1.389(6) . ?
C31 C41 1.511(6) . ?
C32 C33 1.352(5) . ?
C33 C34 1.491(5) . ?
C35 C36 1.494(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.399(6) . ?
C38 C42 1.493(6) . ?
C39 C40 1.380(6) . ?
O7 C48 1.231(4) . ?
O7 Fe1 2.077(3) 1_566 ?
O8 C49 1.231(4) . ?
O8 Fe1 2.057(3) 1_566 ?
N10 C43 1.356(5) . ?
N10 C47 1.363(5) . ?
N11 C48 1.363(5) . ?
N11 C49 1.371(5) . ?
N12 C54 1.325(4) . ?
N12 C50 1.360(5) . ?
C43 C44 1.376(5) . ?
C44 C45 1.363(6) . ?
C45 C46 1.390(5) . ?
C45 C55 1.499(5) . ?
C46 C47 1.369(5) . ?
C47 C48 1.497(5) . ?
C49 C50 1.483(5) . ?
C50 C51 1.382(5) . ?
C51 C52 1.383(5) . ?
C52 C53 1.375(5) . ?
C52 C56 1.516(5) . ?
C53 C54 1.364(5) . ?
O9 Cl1A 1.423(4) . ?
O9 Cl1B 1.497(5) . ?
Cl1A O10A 1.418(6) . ?
Cl1A O11A 1.435(8) . ?
Cl1A O12A 1.472(9) . ?
Cl1B O10B 1.405(11) . ?
Cl1B O11B 1.405(11) . ?
Cl1B O12B 1.437(11) . ?
Cl2 O16 1.437(3) . ?
Cl2 O15 1.438(3) . ?
Cl2 O17 1.450(3) . ?
Cl2 O14 1.473(3) . ?
Cl3 O20 1.400(4) . ?
Cl3 O19 1.422(4) . ?
Cl3 O22 1.425(3) . ?
Cl3 O21 1.437(3) . ?
Cl4 O23 1.409(3) . ?
Cl4 O24 1.428(3) . ?
Cl4 O26 1.439(4) . ?
Cl4 O25 1.442(3) . ?
Cl5 O30 1.409(3) . ?
Cl5 O29 1.421(4) . ?
Cl5 O28 1.425(3) . ?
Cl5 O27 1.435(4) . ?
Cl6 O34B 1.394(6) . ?
Cl6 O33 1.417(4) . ?
Cl6 O31 1.429(4) . ?
Cl6 O34A 1.437(14) . ?
Cl6 O32 1.444(4) . ?
N13 O36 1.224(5) . ?
N13 O35 1.234(4) . ?
N13 C57 1.458(6) . ?
C58 N14 1.458(6) . ?
N14 O38 1.165(5) . ?
N14 O37 1.169(5) . ?
N15 O40 1.191(5) . ?
N15 O39 1.221(5) . ?
N15 C59 1.413(7) . ?
N16 O42 1.201(6) . ?
N16 O41 1.249(6) . ?
N16 C60 1.440(6) . ?
