#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054059.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_7054059
loop_
_publ_author_name
'Abhervé, Alexandre'
'Clemente-Juan, Juan Modesto'
'Clemente-León, Miguel'
'Coronado, Eugenio'
'Boonmak, Jaursup'
'Youngme, Sujittra'
_publ_section_title
;
 Tuning the nuclearity of iron(iii) polynuclear clusters by using
 tetradentate Schiff-base ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2105
_journal_paper_doi               10.1039/c3nj01516e
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C69 H86 Fe6 N48 O25 S6'
_chemical_formula_weight         2513.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b n a'
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5153(4)
_cell_length_b                   25.8550(9)
_cell_length_c                   26.6761(11)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.5780
_cell_measurement_theta_min      3.4050
_cell_volume                     10701.1(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42210
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             5096
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12255
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+28.0432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             12255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3nj01516e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7054059
#BEGIN Tags that were not found in dictionaries:
_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   0.803
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.7051(5) 0.4000(3) 0.5849(3) 0.0447(17) Uani 1 1 d . . .
H1 H 0.6922 0.3938 0.5505 0.054 Uiso 1 1 calc R U .
C2 C 0.7051(6) 0.4358(3) 0.6593(3) 0.058(2) Uani 1 1 d . . .
H2 H 0.6930 0.4580 0.6868 0.070 Uiso 1 1 calc R U .
C3 C 0.7600(5) 0.3946(3) 0.6594(3) 0.0430(17) Uani 1 1 d . . .
C4 C 0.8081(5) 0.3692(3) 0.6978(3) 0.0485(19) Uani 1 1 d . . .
H4 H 0.8127 0.3838 0.7303 0.058 Uiso 1 1 calc R U .
C5 C 0.8871(5) 0.2983(3) 0.7285(3) 0.0451(18) Uani 1 1 d . . .
H5A H 0.9099 0.3234 0.7532 0.054 Uiso 1 1 calc R U .
H5B H 0.9362 0.2782 0.7150 0.054 Uiso 1 1 calc R U .
C6 C 0.8247(5) 0.2617(3) 0.7545(3) 0.0506(19) Uani 1 1 d . . .
H6A H 0.8536 0.2451 0.7834 0.061 Uiso 1 1 calc R U .
H6B H 0.7747 0.2815 0.7674 0.061 Uiso 1 1 calc R U .
C7 C 0.8395(4) 0.1820(3) 0.7151(3) 0.0447(18) Uani 1 1 d . . .
H7 H 0.8878 0.1766 0.7364 0.054 Uiso 1 1 calc R U .
C8 C 0.8176(5) 0.1440(3) 0.6779(3) 0.0442(17) Uani 1 1 d . . .
C9 C 0.8530(5) 0.0986(3) 0.6620(3) 0.056(2) Uani 1 1 d . . .
H9 H 0.9024 0.0822 0.6758 0.067 Uiso 1 1 calc R U .
C10 C 0.7417(5) 0.1163(3) 0.6157(3) 0.0468(18) Uani 1 1 d . . .
H10 H 0.6988 0.1134 0.5904 0.056 Uiso 1 1 calc R U .
C11 C 0.6190(5) 0.1467(3) 0.7583(3) 0.053(2) Uani 1 1 d . . .
H11 H 0.6589 0.1547 0.7841 0.063 Uiso 1 1 calc R U .
C12 C 0.5139(5) 0.1077(3) 0.7173(3) 0.0510(19) Uani 1 1 d . . .
H12 H 0.4685 0.0849 0.7082 0.061 Uiso 1 1 calc R U .
C13 C 0.5457(4) 0.1489(3) 0.6901(3) 0.0456(18) Uani 1 1 d . . .
C14 C 0.5254(4) 0.1679(3) 0.6415(3) 0.0408(17) Uani 1 1 d . . .
H14 H 0.4788 0.1539 0.6228 0.049 Uiso 1 1 calc R U .
C15 C 0.5545(4) 0.2232(2) 0.5727(2) 0.0340(15) Uani 1 1 d . . .
H15A H 0.5007 0.2072 0.5602 0.041 Uiso 1 1 calc R U .
H15B H 0.6021 0.2123 0.5504 0.041 Uiso 1 1 calc R U .
C16 C 0.5459(4) 0.2813(2) 0.5709(3) 0.0389(16) Uani 1 1 d . . .
H16A H 0.5926 0.2970 0.5911 0.047 Uiso 1 1 calc R U .
H16B H 0.5529 0.2930 0.5358 0.047 Uiso 1 1 calc R U .
C17 C 0.4610(7) 0.3337(3) 0.6240(3) 0.067(3) Uani 1 1 d . . .
H17 H 0.5127 0.3453 0.6394 0.080 Uiso 1 1 calc R U .
C18 C 0.3784(10) 0.3545(4) 0.6385(4) 0.100(4) Uani 1 1 d . U .
C19 C 0.3602(11) 0.3988(5) 0.6678(4) 0.132(6) Uani 1 1 d . U .
H19 H 0.3991 0.4203 0.6857 0.158 Uiso 1 1 calc R U .
C20 C 0.2433(10) 0.3645(7) 0.6333(5) 0.143(7) Uani 1 1 d . U .
H20 H 0.1845 0.3603 0.6243 0.172 Uiso 1 1 calc R U .
C21 C 0.4116(6) 0.3979(3) 0.5191(3) 0.054(2) Uani 1 1 d . . .
H21 H 0.4681 0.3964 0.5327 0.065 Uiso 1 1 calc R U .
C22 C 0.2967(6) 0.4280(3) 0.4812(3) 0.069(3) Uani 1 1 d . . .
H22 H 0.2574 0.4496 0.4636 0.082 Uiso 1 1 calc R U .
C23 C 0.2832(5) 0.3787(3) 0.4971(3) 0.054(2) Uani 1 1 d . . .
C24 C 0.2080(5) 0.3451(4) 0.4974(3) 0.066(3) Uani 1 1 d . . .
H24 H 0.1567 0.3546 0.4804 0.079 Uiso 1 1 calc R U .
C25 C 0.1367(5) 0.2682(4) 0.5223(5) 0.107(5) Uani 1 1 d . . .
H25A H 0.0839 0.2896 0.5216 0.128 Uiso 1 1 calc R U .
H25B H 0.1363 0.2477 0.5537 0.128 Uiso 1 1 calc R U .
C26 C 0.7584(4) 0.2790(2) 0.4972(2) 0.0346(15) Uani 1 1 d . . .
H26A H 0.7672 0.2879 0.4615 0.041 Uiso 1 1 calc R U .
H26B H 0.7014 0.2926 0.5075 0.041 Uiso 1 1 calc R U .
C27 C 0.8772(4) 0.3354(2) 0.5057(2) 0.0338(14) Uani 1 1 d . . .
H27 H 0.8755 0.3399 0.4704 0.041 Uiso 1 1 calc R U .
C28 C 0.9387(4) 0.3639(3) 0.5363(2) 0.0362(15) Uani 1 1 d . . .
C29 C 0.9952(4) 0.4020(3) 0.5251(3) 0.0405(16) Uani 1 1 d . . .
H29 H 1.0073 0.4158 0.4929 0.049 Uiso 1 1 calc R U .
C30 C 0.9940(4) 0.3883(3) 0.6063(3) 0.0420(17) Uani 1 1 d . . .
H30 H 1.0074 0.3916 0.6409 0.050 Uiso 1 1 calc R U .
C101 C 0.9727(4) 0.2122(3) 0.6110(2) 0.0400(16) Uani 1 1 d . . .
C102 C 0.6105(5) 0.3211(3) 0.7276(3) 0.0486(19) Uani 1 1 d . . .
C103 C 0.3004(5) 0.1845(3) 0.6179(3) 0.053(2) Uani 1 1 d . . .
N1 N 0.7582(4) 0.3717(2) 0.6120(2) 0.0384(13) Uani 1 1 d . . .
N2 N 0.6711(4) 0.4390(2) 0.6125(2) 0.0571(18) Uani 1 1 d . . .
H2A H 0.6337 0.4623 0.6021 0.068 Uiso 1 1 calc R U .
N3 N 0.8449(4) 0.3264(2) 0.6873(2) 0.0393(13) Uani 1 1 d . . .
N4 N 0.7949(4) 0.2222(2) 0.7195(2) 0.0420(14) Uani 1 1 d . . .
N5 N 0.8055(4) 0.0813(2) 0.6234(2) 0.0518(16) Uani 1 1 d . . .
H5 H 0.8142 0.0527 0.6063 0.062 Uiso 1 1 calc R U .
N6 N 0.7469(4) 0.1544(2) 0.6478(2) 0.0412(14) Uani 1 1 d . . .
N7 N 0.6116(4) 0.1724(2) 0.7162(2) 0.0427(14) Uani 1 1 d . . .
N8 N 0.5613(4) 0.1069(3) 0.7598(3) 0.0601(19) Uani 1 1 d . . .
H8 H 0.5558 0.0845 0.7844 0.072 Uiso 1 1 calc R U .
N9 N 0.5716(3) 0.20451(19) 0.62352(19) 0.0299(11) Uani 1 1 d . . .
N10 N 0.4625(4) 0.2993(2) 0.5899(2) 0.0455(15) Uani 1 1 d . . .
N11 N 0.2716(11) 0.4027(6) 0.6638(5) 0.174(7) Uani 1 1 d . U .
H11A H 0.2391 0.4261 0.6785 0.209 Uiso 1 1 calc R U .
N12 N 0.3058(7) 0.3334(4) 0.6171(4) 0.111(4) Uani 1 1 d . U .
N13 N 0.3560(4) 0.3596(3) 0.5206(2) 0.0519(17) Uani 1 1 d . . .
N14 N 0.3777(5) 0.4397(2) 0.4957(3) 0.064(2) Uani 1 1 d . . .
H14A H 0.4040 0.4694 0.4909 0.077 Uiso 1 1 calc R U .
N15 N 0.2132(4) 0.3020(3) 0.5215(3) 0.080(3) Uani 1 1 d . . .
N16 N 0.8257(3) 0.3041(2) 0.52741(19) 0.0322(12) Uani 1 1 d . . .
N17 N 1.0308(4) 0.4164(2) 0.5687(2) 0.0437(15) Uani 1 1 d . . .
H17A H 1.0712 0.4400 0.5725 0.052 Uiso 1 1 calc R U .
N18 N 0.9369(3) 0.3561(2) 0.5874(2) 0.0380(13) Uani 1 1 d . . .
N101 N 0.9223(4) 0.2456(2) 0.6122(2) 0.0416(14) Uani 1 1 d . . .
N102 N 0.6304(4) 0.2850(2) 0.7047(2) 0.0455(15) Uani 1 1 d . . .
N103 N 0.3057(4) 0.2227(3) 0.5947(3) 0.076(2) Uani 1 1 d . . .
O1 O 0.7370(3) 0.26138(17) 0.61777(16) 0.0356(10) Uani 1 1 d . . .
O2 O 0.3828(4) 0.2500 0.5000 0.0490(18) Uani 1 2 d S T P
S101 S 1.04132(14) 0.16469(9) 0.60904(9) 0.0631(6) Uani 1 1 d . . .
S102 S 0.57982(17) 0.37218(10) 0.75844(10) 0.0797(8) Uani 1 1 d . . .
S103 S 0.29503(13) 0.13222(8) 0.65073(8) 0.0551(5) Uani 1 1 d . . .
Fe1 Fe 0.83110(6) 0.30141(4) 0.60937(3) 0.0331(2) Uani 1 1 d . . .
Fe2 Fe 0.68528(6) 0.22577(4) 0.66715(3) 0.0350(3) Uani 1 1 d . . .
Fe3 Fe 0.34005(7) 0.28434(5) 0.55266(5) 0.0581(4) Uani 1 1 d . . .
N201 N 0.5933(4) 0.4318(3) 0.4761(3) 0.0577(18) Uani 1 1 d . . .
O201 O 0.6078(3) 0.38391(19) 0.47893(19) 0.0528(13) Uani 1 1 d . . .
O202 O 0.5782(4) 0.4578(2) 0.5155(2) 0.0615(15) Uani 1 1 d . . .
O203 O 0.5927(5) 0.4529(3) 0.4344(2) 0.094(2) Uani 1 1 d . . .
N202 N 0.8429(4) 0.0120(3) 0.5210(3) 0.0556(17) Uani 1 1 d . . .
O204 O 0.8778(4) -0.0118(2) 0.4868(2) 0.0654(16) Uani 1 1 d . . .
O205 O 0.8556(4) -0.0012(2) 0.5663(2) 0.0701(17) Uani 1 1 d . . .
O206 O 0.7929(4) 0.0487(2) 0.5122(2) 0.0712(17) Uani 1 1 d . . .
N203 N 0.8604(7) 0.5113(3) 0.2831(4) 0.086(3) Uani 1 1 d . . .
O207 O 0.8941(5) 0.5267(2) 0.3235(2) 0.080(2) Uani 1 1 d . . .
O208 O 0.7802(5) 0.5183(3) 0.2743(3) 0.092(2) Uani 1 1 d . . .
O209 O 0.9062(6) 0.4891(3) 0.2509(3) 0.113(3) Uani 1 1 d . . .
C501 C 0.5757(9) 0.5274(5) 0.6135(5) 0.043(3) Uiso 0.5 1 d D . P
O501 O 0.5091(9) 0.4901(6) 0.6247(5) 0.099(5) Uiso 0.5 1 d D . P
C502 C 1.0947(8) 0.4768(4) 0.3751(4) 0.096(3) Uiso 1 1 d . . .
O502 O 1.0532(5) 0.4768(3) 0.3249(3) 0.097(2) Uiso 1 1 d . . .
O301 O 0.4118(9) 0.4870(6) 0.7188(5) 0.094(4) Uiso 0.5 1 d . . P
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'
S S 0.1246 0.1234 '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
N1 C1 N2 110.9(7) . .
N2 C2 C3 107.0(7) . .
C2 C3 N1 108.5(6) . .
C2 C3 C4 133.4(7) . .
N1 C3 C4 117.8(6) . .
N3 C4 C3 118.5(7) . .
N3 C5 C6 111.4(6) . .
N4 C6 C5 110.2(6) . .
N4 C7 C8 120.0(6) . .
C9 C8 N6 107.8(7) . .
C9 C8 C7 135.0(7) . .
N6 C8 C7 117.1(6) . .
N5 C9 C8 107.8(7) . .
N6 C10 N5 111.0(7) . .
N7 C11 N8 110.4(7) . .
N8 C12 C13 105.0(7) . .
N7 C13 C12 109.8(7) . .
N7 C13 C14 118.2(6) . .
C12 C13 C14 131.9(7) . .
N9 C14 C13 118.3(6) . .
N9 C15 C16 112.0(5) . .
N10 C16 C15 112.6(5) . .
N10 C17 C18 118.0(10) . .
N12 C18 C19 112.8(13) . .
N12 C18 C17 117.9(10) . .
C19 C18 C17 128.9(15) . .
N11 C19 C18 102.4(16) . .
N12 C20 N11 113.6(17) . .
N13 C21 N14 111.1(8) . .
N14 C22 C23 105.3(7) . .
C22 C23 N13 110.6(8) . .
C22 C23 C24 133.3(8) . .
N13 C23 C24 115.9(7) . .
N15 C24 C23 118.1(8) . .
N15 C25 C25 110.9(8) . 3_556
N16 C26 C26 112.8(5) . 3_556
N16 C27 C28 118.6(6) . .
C29 C28 N18 109.7(6) . .
C29 C28 C27 132.2(6) . .
N18 C28 C27 117.8(6) . .
N17 C29 C28 106.1(6) . .
N18 C30 N17 109.8(6) . .
N101 C101 S101 178.7(7) . .
N102 C102 S102 178.0(8) . .
N103 C103 S103 178.6(9) . .
C1 N1 C3 106.0(6) . .
C1 N1 Fe1 141.5(5) . .
C3 N1 Fe1 112.2(4) . .
C2 N2 C1 107.6(6) . .
C4 N3 C5 117.8(6) . .
C4 N3 Fe1 114.8(5) . .
C5 N3 Fe1 127.3(5) . .
C7 N4 C6 117.7(6) . .
C7 N4 Fe2 113.7(5) . .
C6 N4 Fe2 128.3(5) . .
C9 N5 C10 107.1(6) . .
C10 N6 C8 106.3(6) . .
C10 N6 Fe2 141.3(5) . .
C8 N6 Fe2 112.4(5) . .
C11 N7 C13 106.0(6) . .
C11 N7 Fe2 140.8(5) . .
C13 N7 Fe2 111.0(5) . .
C12 N8 C11 108.7(6) . .
C14 N9 C15 119.4(6) . .
C14 N9 Fe2 116.0(4) . .
C15 N9 Fe2 123.8(4) . .
C17 N10 C16 119.1(7) . .
C17 N10 Fe3 115.8(6) . .
C16 N10 Fe3 123.7(5) . .
C20 N11 C19 108.4(11) . .
C20 N12 C18 102.8(14) . .
C20 N12 Fe3 141.0(12) . .
C18 N12 Fe3 110.8(6) . .
C21 N13 C23 104.6(7) . .
C21 N13 Fe3 140.6(5) . .
C23 N13 Fe3 114.4(6) . .
C22 N14 C21 108.4(7) . .
C24 N15 C25 118.1(8) . .
C24 N15 Fe3 115.2(6) . .
C25 N15 Fe3 126.5(6) . .
C27 N16 C26 118.5(6) . .
C27 N16 Fe1 116.7(4) . .
C26 N16 Fe1 124.0(4) . .
C29 N17 C30 108.5(6) . .
C30 N18 C28 105.8(6) . .
C30 N18 Fe1 142.3(5) . .
C28 N18 Fe1 111.4(4) . .
C101 N101 Fe1 175.7(6) . .
C102 N102 Fe2 170.5(6) . .
C103 N103 Fe3 168.3(6) . .
Fe2 O1 Fe1 138.3(3) . .
Fe3 O2 Fe3 136.5(4) 3_556 .
O1 Fe1 N101 98.8(2) . .
O1 Fe1 N1 93.2(2) . .
N101 Fe1 N1 166.8(2) . .
O1 Fe1 N3 97.5(2) . .
N101 Fe1 N3 96.1(2) . .
N1 Fe1 N3 76.7(2) . .
O1 Fe1 N16 96.41(19) . .
N101 Fe1 N16 95.0(2) . .
N1 Fe1 N16 89.1(2) . .
N3 Fe1 N16 160.6(2) . .
O1 Fe1 N18 170.4(2) . .
N101 Fe1 N18 87.0(2) . .
N1 Fe1 N18 82.0(2) . .
N3 Fe1 N18 89.5(2) . .
N16 Fe1 N18 75.3(2) . .
O1 Fe2 N102 99.4(2) . .
O1 Fe2 N6 93.7(2) . .
N102 Fe2 N6 164.2(2) . .
O1 Fe2 N9 95.67(19) . .
N102 Fe2 N9 96.6(2) . .
N6 Fe2 N9 90.9(2) . .
O1 Fe2 N4 98.2(2) . .
N102 Fe2 N4 92.5(2) . .
N6 Fe2 N4 76.8(2) . .
N9 Fe2 N4 162.0(2) . .
O1 Fe2 N7 168.9(2) . .
N102 Fe2 N7 87.9(2) . .
N6 Fe2 N7 80.6(2) . .
N9 Fe2 N7 75.0(2) . .
N4 Fe2 N7 89.9(2) . .
O2 Fe3 N103 98.2(3) . .
O2 Fe3 N13 95.41(17) . .
N103 Fe3 N13 165.9(3) . .
O2 Fe3 N10 97.1(2) . .
N103 Fe3 N10 96.7(3) . .
N13 Fe3 N10 85.4(2) . .
O2 Fe3 N15 98.0(3) . .
N103 Fe3 N15 97.9(3) . .
N13 Fe3 N15 76.2(3) . .
N10 Fe3 N15 157.2(3) . .
O2 Fe3 N12 171.3(4) . .
N103 Fe3 N12 87.6(4) . .
N13 Fe3 N12 79.4(3) . .
N10 Fe3 N12 75.6(3) . .
N15 Fe3 N12 87.7(4) . .
O203 N201 O201 119.2(7) . .
O203 N201 O202 120.5(7) . .
O201 N201 O202 120.3(6) . .
O204 N202 O206 121.0(7) . .
O204 N202 O205 120.3(7) . .
O206 N202 O205 118.7(7) . .
O209 N203 O207 119.6(11) . .
O209 N203 O208 119.4(10) . .
O207 N203 O208 121.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.318(9) .
C1 N2 1.358(9) .
C2 N2 1.357(10) .
C2 C3 1.364(10) .
C3 N1 1.396(8) .
C3 C4 1.427(10) .
C4 N3 1.274(9) .
C5 N3 1.471(8) .
C5 C6 1.521(10) .
C6 N4 1.460(9) .
C7 N4 1.255(9) .
C7 C8 1.437(10) .
C8 C9 1.364(10) .
C8 N6 1.387(8) .
C9 N5 1.343(10) .
C10 N6 1.309(9) .
C10 N5 1.357(9) .
C11 N7 1.310(9) .
C11 N8 1.365(10) .
C12 N8 1.351(9) .
C12 C13 1.380(10) .
C13 N7 1.378(9) .
C13 C14 1.421(10) .
C14 N9 1.279(8) .
C15 N9 1.462(8) .
C15 C16 1.508(9) .
C16 N10 1.466(8) .
C17 N10 1.270(10) .
C17 C18 1.443(14) .
C18 N12 1.375(17) .
C18 C19 1.414(15) .
C19 N11 1.38(2) .
C20 N12 1.333(14) .
C20 N11 1.35(2) .
C21 N13 1.314(10) .
C21 N14 1.354(9) .
C22 N14 1.350(11) .
C22 C23 1.359(11) .
C23 N13 1.383(9) .
C23 C24 1.456(12) .
C24 N15 1.287(10) .
C25 N15 1.475(12) .
C25 C25 1.52(2) 3_556
C26 N16 1.470(8) .
C26 C26 1.505(12) 3_556
C27 N16 1.275(8) .
C27 C28 1.456(9) .
C28 C29 1.351(9) .
C28 N18 1.379(8) .
C29 N17 1.340(9) .
C30 N18 1.316(8) .
C30 N17 1.362(8) .
C101 N101 1.164(8) .
C101 S101 1.627(8) .
C102 N102 1.156(9) .
C102 S102 1.628(9) .
C103 N103 1.167(10) .
C103 S103 1.614(9) .
N1 Fe1 2.142(6) .
N3 Fe1 2.188(6) .
N4 Fe2 2.203(6) .
N6 Fe2 2.140(6) .
N7 Fe2 2.219(5) .
N9 Fe2 2.184(5) .
N10 Fe3 2.179(7) .
N12 Fe3 2.201(11) .
N13 Fe3 2.139(7) .
N15 Fe3 2.185(7) .
N16 Fe1 2.189(5) .
N18 Fe1 2.245(5) .
N101 Fe1 2.023(6) .
N102 Fe2 2.019(6) .
N103 Fe3 2.021(7) .
O1 Fe2 1.796(4) .
O1 Fe1 1.804(4) .
O2 Fe3 1.789(3) 3_556
O2 Fe3 1.789(3) .
N201 O203 1.240(8) .
N201 O201 1.260(8) .
N201 O202 1.267(8) .
N202 O204 1.228(8) .
N202 O206 1.249(8) .
N202 O205 1.270(8) .
N203 O209 1.254(10) .
N203 O207 1.263(10) .
N203 O208 1.278(11) .
C501 O501 1.445(14) .
C502 O502 1.486(12) .
