#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:09:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180063 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050906.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_7050906
loop_
_publ_author_name
'Han Gang'
'Guo Dong'
'Duan Chun-Ying'
'Mo Hong'
'Meng Qing-jin'
_publ_section_title
;
 Self-assembly of a novel mixed-valence tetranuclear molecular square
 [FeII3FeIIIL2(HL)2]3+ and [M(HL)]44+ squares (M=Ni, Zn and
 Cd){H2L=bis(2-acetylpyridine) thiocarbazone}
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              1371
_journal_page_last               1377
_journal_paper_doi               10.1039/b203819f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C69 H69 Cl12 Fe7 N24 O S4'
_chemical_formula_weight         2195.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.6186(17)
_cell_length_b                   20.4906(11)
_cell_length_c                   29.7552(17)
_cell_measurement_reflns_used    5576
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.38
_cell_volume                     18810.4(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38734
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.8311
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                6894
_reflns_number_total             12282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203819f.txt
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7050906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08922(3) 0.96041(5) 0.23817(4) 0.0353(3) Uani 1 1 d . . .
Fe2 Fe -0.03124(3) 0.99093(5) 0.15160(4) 0.0348(3) Uani 1 1 d . . .
S1 S 0.02071(6) 0.95973(8) 0.20747(6) 0.0341(5) Uani 1 1 d . . .
S2 S -0.08241(6) 0.99998(9) 0.19274(7) 0.0371(5) Uani 1 1 d . . .
N11 N 0.1477(2) 0.9352(3) 0.2726(2) 0.0454(17) Uani 1 1 d . . .
N12 N 0.0807(2) 0.8683(3) 0.2464(2) 0.0402(16) Uani 1 1 d . . .
N13 N 0.0446(2) 0.8343(3) 0.2241(2) 0.0447(17) Uani 1 1 d . . .
N14 N -0.0169(2) 0.8495(3) 0.1676(2) 0.0458(17) Uani 1 1 d . . .
N15 N -0.0404(2) 0.8978(3) 0.1417(2) 0.0427(16) Uani 1 1 d . . .
N16 N -0.07932(19) 0.9936(3) 0.0961(2) 0.0437(16) Uani 1 1 d . . .
N21 N 0.00611(18) 1.0125(3) 0.1093(2) 0.0390(15) Uani 1 1 d . . .
N22 N -0.02560(19) 1.0839(3) 0.1613(2) 0.0381(15) Uani 1 1 d . . .
N23 N -0.04313(19) 1.1152(3) 0.1935(2) 0.0422(16) Uani 1 1 d . . .
H23A H -0.0392 1.1562 0.1991 0.051 Uiso 1 1 calc R . .
N24 N -0.0789(2) 1.1006(3) 0.2518(2) 0.0425(16) Uani 1 1 d . . .
N25 N -0.09652(18) 1.0510(3) 0.2739(2) 0.0382(15) Uani 1 1 d . . .
N26 N -0.11167(19) 0.9531(3) 0.3183(2) 0.0448(16) Uani 1 1 d . . .
C1 C 0.1826(3) 0.9746(4) 0.2820(3) 0.054(2) Uani 1 1 d . . .
H1A H 0.1802 1.0172 0.2709 0.065 Uiso 1 1 calc R . .
C2 C 0.2211(3) 0.9536(5) 0.3070(4) 0.085(3) Uani 1 1 d . . .
H2A H 0.2451 0.9810 0.3133 0.102 Uiso 1 1 calc R . .
C3 C 0.2235(3) 0.8896(5) 0.3231(4) 0.090(4) Uani 1 1 d . . .
H3A H 0.2496 0.8743 0.3407 0.108 Uiso 1 1 calc R . .
C4 C 0.1898(3) 0.8503(5) 0.3141(4) 0.077(3) Uani 1 1 d . . .
H4A H 0.1919 0.8079 0.3254 0.092 Uiso 1 1 calc R . .
C5 C 0.1511(3) 0.8729(4) 0.2874(3) 0.048(2) Uani 1 1 d . . .
C6 C 0.1126(3) 0.8348(4) 0.2726(3) 0.051(2) Uani 1 1 d . . .
C7 C 0.1083(3) 0.7647(4) 0.2810(4) 0.083(3) Uani 1 1 d . . .
H7A H 0.0792 0.7509 0.2677 0.125 Uiso 1 1 calc R . .
H7B H 0.1145 0.7566 0.3136 0.125 Uiso 1 1 calc R . .
H7C H 0.1283 0.7407 0.2673 0.125 Uiso 1 1 calc R . .
C8 C 0.0155(3) 0.8729(3) 0.1987(3) 0.0384(19) Uani 1 1 d . . .
C9 C -0.0724(3) 0.8795(4) 0.1083(3) 0.049(2) Uani 1 1 d . . .
C10 C -0.0851(3) 0.8102(4) 0.0996(4) 0.091(4) Uani 1 1 d . . .
H10A H -0.0661 0.7829 0.1213 0.136 Uiso 1 1 calc R . .
H10B H -0.0832 0.7985 0.0688 0.136 Uiso 1 1 calc R . .
H10C H -0.1144 0.8042 0.1029 0.136 Uiso 1 1 calc R . .
C11 C -0.0949(3) 0.9336(4) 0.0816(3) 0.045(2) Uani 1 1 d . . .
C12 C -0.1274(3) 0.9269(5) 0.0423(3) 0.056(2) Uani 1 1 d . . .
H12A H -0.1376 0.8855 0.0326 0.067 Uiso 1 1 calc R . .
C13 C -0.1445(3) 0.9794(5) 0.0181(3) 0.066(3) Uani 1 1 d . . .
H13A H -0.1663 0.9751 -0.0084 0.080 Uiso 1 1 calc R . .
C14 C -0.1288(3) 1.0395(5) 0.0333(3) 0.070(3) Uani 1 1 d . . .
H14A H -0.1402 1.0767 0.0173 0.084 Uiso 1 1 calc R . .
C15 C -0.0965(3) 1.0452(4) 0.0719(3) 0.053(2) Uani 1 1 d . . .
H15A H -0.0863 1.0865 0.0816 0.064 Uiso 1 1 calc R . .
C16 C 0.0221(2) 0.9705(4) 0.0827(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.0185 0.9260 0.0867 0.062 Uiso 1 1 calc R . .
C17 C 0.0440(3) 0.9908(5) 0.0495(3) 0.067(3) Uani 1 1 d . . .
H17A H 0.0539 0.9607 0.0308 0.080 Uiso 1 1 calc R . .
C18 C 0.0506(3) 1.0563(5) 0.0451(3) 0.070(3) Uani 1 1 d . . .
H18A H 0.0659 1.0711 0.0237 0.084 Uiso 1 1 calc R . .
C19 C 0.0348(3) 1.0998(4) 0.0720(3) 0.058(2) Uani 1 1 d . . .
H19A H 0.0384 1.1444 0.0684 0.069 Uiso 1 1 calc R . .
C20 C 0.0132(2) 1.0766(4) 0.1048(3) 0.044(2) Uani 1 1 d . . .
C21 C -0.0049(2) 1.1168(4) 0.1360(3) 0.042(2) Uani 1 1 d . . .
C22 C 0.0004(3) 1.1895(4) 0.1398(3) 0.076(3) Uani 1 1 d . . .
H22A H -0.0144 1.2058 0.1624 0.113 Uiso 1 1 calc R . .
H22B H -0.0116 1.2092 0.1105 0.113 Uiso 1 1 calc R . .
H22C H 0.0306 1.2001 0.1489 0.113 Uiso 1 1 calc R . .
C23 C -0.0668(2) 1.0781(3) 0.2158(3) 0.0364(18) Uani 1 1 d . . .
C24 C -0.1140(2) 1.0674(4) 0.3074(3) 0.044(2) Uani 1 1 d . . .
C25 C -0.1216(3) 1.1357(4) 0.3215(3) 0.068(3) Uani 1 1 d . . .
H25A H -0.1122 1.1659 0.3011 0.103 Uiso 1 1 calc R . .
H25B H -0.1055 1.1432 0.3524 0.103 Uiso 1 1 calc R . .
H25C H -0.1519 1.1420 0.3202 0.103 Uiso 1 1 calc R . .
C26 C -0.1252(2) 1.0116(4) 0.3323(3) 0.048(2) Uani 1 1 d . . .
C27 C -0.1476(3) 1.0137(5) 0.3670(3) 0.066(3) Uani 1 1 d . . .
H27A H -0.1579 1.0531 0.3759 0.079 Uiso 1 1 calc R . .
C28 C -0.1545(3) 0.9551(6) 0.3890(4) 0.085(3) Uani 1 1 d . . .
H28A H -0.1688 0.9558 0.4131 0.102 Uiso 1 1 calc R . .
C29 C -0.1405(3) 0.8977(5) 0.3751(3) 0.079(3) Uani 1 1 d . . .
H29A H -0.1449 0.8589 0.3896 0.095 Uiso 1 1 calc R . .
C30 C -0.1195(3) 0.8977(4) 0.3394(3) 0.063(3) Uani 1 1 d . . .
H30A H -0.1105 0.8581 0.3294 0.075 Uiso 1 1 calc R . .
Fe3 Fe 0.08676(3) 0.54113(5) 0.81050(4) 0.0429(3) Uani 1 1 d . . .
Fe4 Fe 0.03838(4) 0.51040(5) 0.67104(4) 0.0451(3) Uani 1 1 d . . .
S3 S 0.08485(6) 0.50182(9) 0.73910(8) 0.0452(5) Uani 1 1 d . . .
S4 S 0.01723(6) 0.54213(9) 0.80329(7) 0.0413(5) Uani 1 1 d . . .
N31 N 0.0036(2) 0.4902(3) 0.6099(2) 0.0503(18) Uani 1 1 d . . .
N32 N 0.0316(2) 0.4171(3) 0.6775(3) 0.0498(18) Uani 1 1 d . . .
N33 N 0.0468(2) 0.3856(3) 0.7174(3) 0.058(2) Uani 1 1 d . . .
H33B H 0.0429 0.3445 0.7203 0.070 Uiso 1 1 calc R . .
N34 N 0.0787(2) 0.4000(3) 0.7944(3) 0.0535(18) Uani 1 1 d . . .
N35 N 0.0940(2) 0.4498(3) 0.8263(3) 0.0494(18) Uani 1 1 d . . .
N36 N 0.1047(2) 0.5481(3) 0.8770(2) 0.0503(18) Uani 1 1 d . . .
N41 N -0.0901(2) 0.5069(3) 0.8567(2) 0.0530(18) Uani 1 1 d . . .
N42 N -0.0492(2) 0.6028(3) 0.8336(2) 0.0456(17) Uani 1 1 d . . .
N43 N -0.0234(2) 0.6513(3) 0.8216(2) 0.0475(17) Uani 1 1 d . . .
N44 N 0.0420(2) 0.6674(3) 0.8021(2) 0.0468(17) Uani 1 1 d . . .
N45 N 0.0789(2) 0.6337(3) 0.7996(2) 0.0418(16) Uani 1 1 d . . .
N46 N 0.1467(2) 0.5651(3) 0.8081(2) 0.0508(18) Uani 1 1 d . . .
C31 C -0.0109(3) 0.5331(4) 0.5767(3) 0.056(2) Uani 1 1 d . . .
H31A H -0.0053 0.5773 0.5823 0.068 Uiso 1 1 calc R . .
C32 C -0.0341(3) 0.5137(5) 0.5340(4) 0.071(3) Uani 1 1 d . . .
H32A H -0.0445 0.5451 0.5117 0.085 Uiso 1 1 calc R . .
C33 C -0.0420(3) 0.4487(6) 0.5237(3) 0.071(3) Uani 1 1 d . . .
H33A H -0.0571 0.4353 0.4948 0.085 Uiso 1 1 calc R . .
C34 C -0.0262(3) 0.4034(5) 0.5589(4) 0.070(3) Uani 1 1 d . . .
H34A H -0.0307 0.3590 0.5534 0.084 Uiso 1 1 calc R . .
C35 C -0.0039(3) 0.4247(4) 0.6022(3) 0.053(2) Uani 1 1 d . . .
C36 C 0.0122(3) 0.3837(4) 0.6412(3) 0.055(2) Uani 1 1 d . . .
C37 C 0.0080(3) 0.3127(4) 0.6412(4) 0.085(3) Uani 1 1 d . . .
H37A H 0.0213 0.2960 0.6712 0.128 Uiso 1 1 calc R . .
H37B H 0.0221 0.2943 0.6187 0.128 Uiso 1 1 calc R . .
H37C H -0.0221 0.3011 0.6339 0.128 Uiso 1 1 calc R . .
C38 C 0.0685(3) 0.4221(4) 0.7526(3) 0.050(2) Uani 1 1 d . . .
C39 C 0.1094(3) 0.4339(4) 0.8688(3) 0.051(2) Uani 1 1 d . . .
C40 C 0.1171(3) 0.3651(4) 0.8858(3) 0.075(3) Uani 1 1 d . . .
H40A H 0.1097 0.3356 0.8602 0.112 Uiso 1 1 calc R . .
H40B H 0.0994 0.3561 0.9075 0.112 Uiso 1 1 calc R . .
H40C H 0.1471 0.3597 0.9005 0.112 Uiso 1 1 calc R . .
C41 C 0.1174(3) 0.4894(4) 0.8983(3) 0.052(2) Uani 1 1 d . . .
C42 C 0.1362(3) 0.4864(5) 0.9449(4) 0.062(2) Uani 1 1 d . . .
H42A H 0.1455 0.4467 0.9587 0.075 Uiso 1 1 calc R . .
C43 C 0.1412(3) 0.5434(6) 0.9708(4) 0.075(3) Uani 1 1 d . . .
H43A H 0.1531 0.5417 1.0023 0.090 Uiso 1 1 calc R . .
C44 C 0.1284(3) 0.6026(5) 0.9498(4) 0.074(3) Uani 1 1 d . . .
H44A H 0.1319 0.6413 0.9665 0.088 Uiso 1 1 calc R . .
C45 C 0.1104(3) 0.6019(4) 0.9037(3) 0.056(2) Uani 1 1 d . . .
H45A H 0.1014 0.6416 0.8897 0.067 Uiso 1 1 calc R . .
C46 C -0.1100(3) 0.4550(5) 0.8683(4) 0.080(3) Uani 1 1 d . . .
H46A H -0.0990 0.4140 0.8637 0.095 Uiso 1 1 calc R . .
C47 C -0.1460(4) 0.4584(6) 0.8869(5) 0.111(5) Uani 1 1 d . . .
H47A H -0.1589 0.4209 0.8953 0.133 Uiso 1 1 calc R . .
C48 C -0.1626(4) 0.5196(6) 0.8928(4) 0.104(4) Uani 1 1 d . . .
H48A H -0.1868 0.5242 0.9055 0.125 Uiso 1 1 calc R . .
C49 C -0.1429(3) 0.5723(5) 0.8798(4) 0.079(3) Uani 1 1 d . . .
H49A H -0.1541 0.6135 0.8832 0.094 Uiso 1 1 calc R . .
C50 C -0.1068(3) 0.5669(4) 0.8615(3) 0.058(2) Uani 1 1 d . . .
C51 C -0.0829(3) 0.6201(4) 0.8483(3) 0.053(2) Uani 1 1 d . . .
C52 C -0.0968(3) 0.6902(4) 0.8508(4) 0.085(3) Uani 1 1 d . . .
H52A H -0.0766 0.7183 0.8404 0.128 Uiso 1 1 calc R . .
H52B H -0.0975 0.7008 0.8821 0.128 Uiso 1 1 calc R . .
H52C H -0.1252 0.6960 0.8315 0.128 Uiso 1 1 calc R . .
C53 C 0.0110(2) 0.6280(3) 0.8092(3) 0.042(2) Uani 1 1 d . . .
C54 C 0.1119(3) 0.6685(4) 0.7936(3) 0.057(2) Uani 1 1 d . . .
C55 C 0.1094(3) 0.7392(4) 0.7841(4) 0.086(4) Uani 1 1 d . . .
H55A H 0.0804 0.7543 0.7828 0.130 Uiso 1 1 calc R . .
H55B H 0.1171 0.7476 0.7552 0.130 Uiso 1 1 calc R . .
H55C H 0.1291 0.7618 0.8082 0.130 Uiso 1 1 calc R . .
C56 C 0.1517(3) 0.6283(4) 0.7980(3) 0.057(2) Uani 1 1 d . . .
C57 C 0.2250(3) 0.6100(6) 0.7961(4) 0.096(4) Uani 1 1 d . . .
H57A H 0.2517 0.6249 0.7921 0.115 Uiso 1 1 calc R . .
C58 C 0.1917(3) 0.6524(5) 0.7926(4) 0.081(3) Uani 1 1 d . . .
H58A H 0.1952 0.6964 0.7867 0.097 Uiso 1 1 calc R . .
C59 C 0.2200(3) 0.5471(5) 0.8053(4) 0.079(3) Uani 1 1 d . . .
H59A H 0.2432 0.5184 0.8077 0.095 Uiso 1 1 calc R . .
C60 C 0.1802(3) 0.5249(4) 0.8112(3) 0.063(3) Uani 1 1 d . . .
H60A H 0.1769 0.4809 0.8175 0.075 Uiso 1 1 calc R . .
Fe5 Fe 0.16638(5) 0.74226(7) 0.53436(5) 0.0708(4) Uani 1 1 d . . .
Cl11 Cl 0.11824(15) 0.6669(2) 0.51700(14) 0.1732(19) Uani 1 1 d . . .
Cl12 Cl 0.21697(12) 0.7076(2) 0.58983(14) 0.1577(17) Uani 1 1 d . . .
Cl13 Cl 0.13703(16) 0.82793(19) 0.55711(13) 0.1616(18) Uani 1 1 d . . .
Cl14 Cl 0.19003(9) 0.76270(15) 0.47255(10) 0.0980(10) Uani 1 1 d . . .
Fe6 Fe 0.05044(6) 0.25429(8) 0.50986(7) 0.1087(7) Uani 1 1 d . . .
Cl5 Cl 0.0004(2) 0.3035(2) 0.45985(15) 0.198(2) Uani 1 1 d . A .
Cl6 Cl 0.0822(6) 0.3356(7) 0.5489(5) 0.110(4) Uani 0.50(2) 1 d P A 1
Cl7 Cl 0.0012(6) 0.1968(5) 0.5422(4) 0.133(5) Uani 0.50(2) 1 d P A 1
Cl8 Cl 0.0872(5) 0.1783(11) 0.4917(7) 0.206(8) Uani 0.50(2) 1 d P A 1
Cl6' Cl 0.0893(8) 0.3152(14) 0.5612(10) 0.258(12) Uani 0.50(2) 1 d P A 2
Cl7' Cl 0.0327(10) 0.1820(8) 0.5460(6) 0.238(9) Uani 0.50(2) 1 d P A 2
Cl8' Cl 0.0914(3) 0.2194(8) 0.4603(7) 0.154(7) Uani 0.50(2) 1 d P A 2
Fe7 Fe 0.27657(7) 0.17163(11) 0.24755(10) 0.1569(10) Uani 1 1 d . . .
Cl1 Cl 0.29493(18) 0.1562(2) 0.17920(19) 0.191(2) Uani 1 1 d . B .
Cl2 Cl 0.3041(5) 0.2534(6) 0.2901(7) 0.192(7) Uani 0.512(7) 1 d P B 1
Cl3 Cl 0.3135(3) 0.0866(4) 0.2846(3) 0.179(5) Uani 0.512(7) 1 d P B 1
Cl4 Cl 0.2117(3) 0.1572(5) 0.2679(6) 0.281(9) Uani 0.512(7) 1 d P B 1
Cl2' Cl 0.3210(7) 0.2303(12) 0.2902(5) 0.279(13) Uani 0.488(7) 1 d P B 2
Cl3' Cl 0.2445(5) 0.0961(7) 0.2608(6) 0.297(10) Uani 0.488(7) 1 d P B 2
Cl4' Cl 0.2226(3) 0.2437(4) 0.2140(4) 0.160(4) Uani 0.488(7) 1 d P B 2
O1W O 0.0000 1.2118(4) 0.2500 0.087(3) Uani 1 2 d S . .
O2W O 0.0000 0.2882(4) 0.7500 0.094(3) Uani 1 2 d S . .
C66 C -0.2568(7) 0.9732(12) -0.0463(10) 0.137(12) Uiso 0.48(3) 1 d PG C 1
H66A H -0.2617 0.9588 -0.0767 0.164 Uiso 0.48(3) 1 calc PR C 1
C65 C -0.2532(7) 1.0396(11) -0.0366(11) 0.120(12) Uiso 0.48(3) 1 d PG C 1
H65A H -0.2557 1.0696 -0.0605 0.144 Uiso 0.48(3) 1 calc PR C 1
C64 C -0.2460(8) 1.0611(9) 0.0087(13) 0.158(14) Uiso 0.48(3) 1 d PG C 1
H64A H -0.2436 1.1055 0.0152 0.190 Uiso 0.48(3) 1 calc PR C 1
C63 C -0.2424(7) 1.0162(13) 0.0444(11) 0.174(15) Uiso 0.48(3) 1 d PG C 1
H63A H -0.2376 1.0306 0.0747 0.209 Uiso 0.48(3) 1 calc PR C 1
C62 C -0.2460(7) 0.9498(12) 0.0347(11) 0.119(11) Uiso 0.48(3) 1 d PG C 1
H62A H -0.2435 0.9198 0.0586 0.142 Uiso 0.48(3) 1 calc PR C 1
C61 C -0.2532(7) 0.9283(9) -0.0106(12) 0.157(19) Uiso 0.48(3) 1 d PG C 1
H61A H -0.2556 0.8839 -0.0171 0.188 Uiso 0.48(3) 1 calc PR C 1
C66' C -0.2536(6) 1.0233(8) -0.0628(7) 0.078(7) Uiso 0.52(3) 1 d PG C 2
H66B H -0.2541 1.0558 -0.0848 0.094 Uiso 0.52(3) 1 calc PR C 2
C65' C -0.2567(5) 0.9581(9) -0.0761(7) 0.106(9) Uiso 0.52(3) 1 d PG C 2
H65B H -0.2592 0.9470 -0.1068 0.127 Uiso 0.52(3) 1 calc PR C 2
C64' C -0.2559(6) 0.9096(7) -0.0433(9) 0.111(10) Uiso 0.52(3) 1 d PG C 2
H64B H -0.2580 0.8659 -0.0521 0.133 Uiso 0.52(3) 1 calc PR C 2
C63' C -0.2521(7) 0.9262(9) 0.0027(8) 0.138(16) Uiso 0.52(3) 1 d PG C 2
H63B H -0.2516 0.8937 0.0247 0.166 Uiso 0.52(3) 1 calc PR C 2
C62' C -0.2490(7) 0.9914(10) 0.0160(7) 0.101(9) Uiso 0.52(3) 1 d PG C 2
H62B H -0.2465 1.0025 0.0467 0.122 Uiso 0.52(3) 1 calc PR C 2
C61' C -0.2498(6) 1.0399(7) -0.0168(8) 0.146(14) Uiso 0.52(3) 1 d PG C 2
H61B H -0.2477 1.0836 -0.0080 0.176 Uiso 0.52(3) 1 calc PR C 2
C71 C 0.2526(6) 0.1953(16) 0.3828(11) 0.186(14) Uiso 0.50 1 d PG . .
H71A H 0.2804 0.1964 0.3774 0.223 Uiso 0.50 1 calc PR . .
C72 C 0.2227(10) 0.1499(13) 0.3600(8) 0.29(3) Uiso 0.50 1 d PG . .
H72A H 0.2306 0.1208 0.3394 0.354 Uiso 0.50 1 calc PR . .
C73 C 0.1811(8) 0.1482(11) 0.3682(9) 0.164(12) Uiso 0.50 1 d PG . .
H73A H 0.1611 0.1179 0.3529 0.196 Uiso 0.50 1 calc PR . .
C74 C 0.1693(7) 0.1918(15) 0.3991(10) 0.199(15) Uiso 0.50 1 d PG . .
H74A H 0.1415 0.1906 0.4045 0.239 Uiso 0.50 1 calc PR . .
C75 C 0.1992(12) 0.2371(13) 0.4218(8) 0.24(2) Uiso 0.50 1 d PG . .
H75A H 0.1913 0.2663 0.4425 0.292 Uiso 0.50 1 calc PR . .
C76 C 0.2408(10) 0.2388(13) 0.4137(10) 0.29(3) Uiso 0.50 1 d PG . .
H76A H 0.2608 0.2692 0.4289 0.353 Uiso 0.50 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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
N25 Fe1 N12 176.5(3) 2 . ?
N25 Fe1 N26 80.4(3) 2 2 ?
N12 Fe1 N26 96.9(3) . 2 ?
N25 Fe1 N11 102.3(3) 2 . ?
N12 Fe1 N11 79.7(3) . . ?
N26 Fe1 N11 87.2(3) 2 . ?
N25 Fe1 S1 94.46(18) 2 . ?
N12 Fe1 S1 83.8(2) . . ?
N26 Fe1 S1 98.87(19) 2 . ?
N11 Fe1 S1 163.0(2) . . ?
N25 Fe1 S2 82.11(19) 2 2 ?
N12 Fe1 S2 101.03(19) . 2 ?
N26 Fe1 S2 157.9(2) 2 2 ?
N11 Fe1 S2 83.54(19) . 2 ?
S1 Fe1 S2 95.76(8) . 2 ?
N22 Fe2 N15 176.8(3) . . ?
N22 Fe2 N21 79.9(3) . . ?
N15 Fe2 N21 102.5(3) . . ?
N22 Fe2 N16 97.3(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N21 Fe2 N16 85.4(2) . . ?
N22 Fe2 S1 98.44(18) . . ?
N15 Fe2 S1 83.6(2) . . ?
N21 Fe2 S1 95.58(18) . . ?
N16 Fe2 S1 164.2(2) . . ?
N22 Fe2 S2 83.69(19) . . ?
N15 Fe2 S2 93.60(18) . . ?
N21 Fe2 S2 160.6(2) . . ?
N16 Fe2 S2 86.48(18) . . ?
S1 Fe2 S2 97.02(8) . . ?
C8 S1 Fe1 96.8(3) . . ?
C8 S1 Fe2 98.6(3) . . ?
Fe1 S1 Fe2 147.83(10) . . ?
C23 S2 Fe2 96.4(3) . . ?
C23 S2 Fe1 92.7(3) . 2 ?
Fe2 S2 Fe1 133.65(9) . 2 ?
C1 N11 C5 119.8(7) . . ?
C1 N11 Fe1 125.7(6) . . ?
C5 N11 Fe1 114.5(5) . . ?
C6 N12 N13 117.8(6) . . ?
C6 N12 Fe1 118.1(5) . . ?
N13 N12 Fe1 124.0(5) . . ?
C8 N13 N12 111.9(6) . . ?
C8 N14 N15 112.1(6) . . ?
C9 N15 N14 117.1(6) . . ?
C9 N15 Fe2 117.4(5) . . ?
N14 N15 Fe2 125.5(5) . . ?
C15 N16 C11 118.1(7) . . ?
C15 N16 Fe2 128.4(6) . . ?
C11 N16 Fe2 113.5(5) . . ?
C20 N21 C16 118.4(7) . . ?
C20 N21 Fe2 115.0(5) . . ?
C16 N21 Fe2 126.4(5) . . ?
C21 N22 N23 119.9(6) . . ?
C21 N22 Fe2 118.1(5) . . ?
N23 N22 Fe2 122.1(4) . . ?
C23 N23 N22 115.8(6) . . ?
C23 N24 N25 110.7(6) . . ?
C24 N25 N24 117.5(6) . . ?
C24 N25 Fe1 119.2(5) . 2 ?
N24 N25 Fe1 122.8(4) . 2 ?
C30 N26 C26 119.8(7) . . ?
C30 N26 Fe1 126.8(6) . 2 ?
C26 N26 Fe1 112.8(5) . 2 ?
N11 C1 C2 121.6(9) . . ?
C1 C2 C3 117.7(9) . . ?
C4 C3 C2 121.6(9) . . ?
C3 C4 C5 119.2(9) . . ?
N11 C5 C4 120.1(8) . . ?
N11 C5 C6 114.6(7) . . ?
C4 C5 C6 125.3(8) . . ?
N12 C6 C5 112.6(7) . . ?
N12 C6 C7 121.3(8) . . ?
C5 C6 C7 125.9(8) . . ?
N14 C8 N13 121.6(7) . . ?
N14 C8 S1 119.8(6) . . ?
N13 C8 S1 118.6(6) . . ?
N15 C9 C11 113.7(7) . . ?
N15 C9 C10 122.8(8) . . ?
C11 C9 C10 123.5(8) . . ?
N16 C11 C12 120.6(8) . . ?
N16 C11 C9 114.5(7) . . ?
C12 C11 C9 124.7(8) . . ?
C13 C12 C11 120.7(8) . . ?
C12 C13 C14 118.1(9) . . ?
C15 C14 C13 120.4(9) . . ?
N16 C15 C14 122.1(8) . . ?
N21 C16 C17 122.6(8) . . ?
C18 C17 C16 118.2(9) . . ?
C19 C18 C17 120.1(8) . . ?
C18 C19 C20 119.1(8) . . ?
N21 C20 C19 121.5(7) . . ?
N21 C20 C21 113.2(7) . . ?
C19 C20 C21 125.3(7) . . ?
N22 C21 C20 113.4(7) . . ?
N22 C21 C22 122.5(7) . . ?
C20 C21 C22 124.0(7) . . ?
N24 C23 N23 120.3(7) . . ?
N24 C23 S2 122.2(6) . . ?
N23 C23 S2 117.5(6) . . ?
N25 C24 C26 112.7(7) . . ?
N25 C24 C25 125.7(7) . . ?
C26 C24 C25 121.6(7) . . ?
N26 C26 C27 120.1(8) . . ?
N26 C26 C24 114.2(7) . . ?
C27 C26 C24 125.7(8) . . ?
C26 C27 C28 118.7(9) . . ?
C29 C28 C27 120.4(9) . . ?
C28 C29 C30 118.9(9) . . ?
N26 C30 C29 122.0(9) . . ?
N45 Fe3 N35 175.5(3) . . ?
N45 Fe3 N36 95.6(3) . . ?
N35 Fe3 N36 80.2(3) . . ?
N45 Fe3 N46 80.7(3) . . ?
N35 Fe3 N46 100.8(3) . . ?
N36 Fe3 N46 87.1(3) . . ?
N45 Fe3 S4 83.31(19) . . ?
N35 Fe3 S4 95.6(2) . . ?
N36 Fe3 S4 99.52(19) . . ?
N46 Fe3 S4 163.2(2) . . ?
N45 Fe3 S3 102.46(19) . . ?
N35 Fe3 S3 82.0(2) . . ?
N36 Fe3 S3 157.8(2) . . ?
N46 Fe3 S3 83.3(2) . . ?
S4 Fe3 S3 95.32(9) . . ?
N42 Fe4 N32 176.2(3) 2_556 . ?
N42 Fe4 N31 102.3(3) 2_556 . ?
N32 Fe4 N31 80.3(3) . . ?
N42 Fe4 N41 80.3(3) 2_556 2_556 ?
N32 Fe4 N41 97.1(3) . 2_556 ?
N31 Fe4 N41 87.2(3) . 2_556 ?
N42 Fe4 S4 84.3(2) 2_556 2_556 ?
N32 Fe4 S4 98.35(19) . 2_556 ?
N31 Fe4 S4 93.30(19) . 2_556 ?
N41 Fe4 S4 164.4(2) 2_556 2_556 ?
N42 Fe4 S3 92.9(2) 2_556 . ?
N32 Fe4 S3 84.1(2) . . ?
N31 Fe4 S3 162.3(2) . . ?
N41 Fe4 S3 86.3(2) 2_556 . ?
S4 Fe4 S3 97.34(9) 2_556 . ?
C38 S3 Fe4 96.3(3) . . ?
C38 S3 Fe3 93.7(3) . . ?
Fe4 S3 Fe3 134.51(10) . . ?
C53 S4 Fe3 97.6(3) . . ?
C53 S4 Fe4 98.3(3) . 2_556 ?
Fe3 S4 Fe4 148.12(11) . 2_556 ?
C31 N31 C35 120.3(8) . . ?
C31 N31 Fe4 125.9(6) . . ?
C35 N31 Fe4 113.8(6) . . ?
C36 N32 N33 119.3(7) . . ?
C36 N32 Fe4 118.4(6) . . ?
N33 N32 Fe4 122.3(6) . . ?
N32 N33 C38 116.3(7) . . ?
C38 N34 N35 111.8(7) . . ?
C39 N35 N34 118.6(7) . . ?
C39 N35 Fe3 118.8(6) . . ?
N34 N35 Fe3 122.3(6) . . ?
C45 N36 C41 117.0(8) . . ?
C45 N36 Fe3 129.3(6) . . ?
C41 N36 Fe3 113.4(6) . . ?
C46 N41 C50 119.0(7) . . ?
C46 N41 Fe4 128.4(6) . 2_556 ?
C50 N41 Fe4 112.6(5) . 2_556 ?
C51 N42 N43 118.0(6) . . ?
C51 N42 Fe4 117.8(5) . 2_556 ?
N43 N42 Fe4 124.2(5) . 2_556 ?
C53 N43 N42 112.5(6) . . ?
C53 N44 N45 111.7(6) . . ?
C54 N45 N44 116.4(6) . . ?
C54 N45 Fe3 118.8(5) . . ?
N44 N45 Fe3 124.4(4) . . ?
C60 N46 C56 118.8(7) . . ?
C60 N46 Fe3 126.8(6) . . ?
C56 N46 Fe3 114.1(5) . . ?
N31 C31 C32 121.5(9) . . ?
C33 C32 C31 121.1(10) . . ?
C32 C33 C34 117.1(9) . . ?
C35 C34 C33 120.4(9) . . ?
N31 C35 C34 119.6(9) . . ?
N31 C35 C36 114.9(8) . . ?
C34 C35 C36 125.5(9) . . ?
N32 C36 C35 112.3(8) . . ?
N32 C36 C37 123.1(8) . . ?
C35 C36 C37 124.6(8) . . ?
N34 C38 N33 122.0(8) . . ?
N34 C38 S3 120.8(7) . . ?
N33 C38 S3 117.2(7) . . ?
N35 C39 C41 112.3(7) . . ?
N35 C39 C40 124.4(8) . . ?
C41 C39 C40 123.3(9) . . ?
N36 C41 C42 121.2(8) . . ?
N36 C41 C39 114.7(8) . . ?
C42 C41 C39 124.1(9) . . ?
C41 C42 C43 119.4(9) . . ?
C44 C43 C42 119.9(10) . . ?
C45 C44 C43 117.5(10) . . ?
N36 C45 C44 125.0(9) . . ?
N41 C46 C47 123.3(9) . . ?
C46 C47 C48 117.8(10) . . ?
C49 C48 C47 118.7(10) . . ?
C48 C49 C50 121.8(9) . . ?
N41 C50 C49 119.3(8) . . ?
N41 C50 C51 114.9(7) . . ?
C49 C50 C51 125.7(8) . . ?
N42 C51 C50 114.2(7) . . ?
N42 C51 C52 123.5(7) . . ?
C50 C51 C52 122.3(7) . . ?
N43 C53 N44 120.7(7) . . ?
N43 C53 S4 120.3(6) . . ?
N44 C53 S4 119.0(6) . . ?
N45 C54 C55 123.5(8) . . ?
N45 C54 C56 111.8(7) . . ?
C55 C54 C56 124.7(7) . . ?
N46 C56 C58 121.2(8) . . ?
N46 C56 C54 114.4(7) . . ?
C58 C56 C54 124.3(8) . . ?
C59 C57 C58 120.7(9) . . ?
C57 C58 C56 118.3(9) . . ?
C57 C59 C60 119.7(9) . . ?
N46 C60 C59 121.2(8) . . ?
Cl11 Fe5 Cl12 108.38(19) . . ?
Cl11 Fe5 Cl13 109.2(2) . . ?
Cl12 Fe5 Cl13 109.01(19) . . ?
Cl11 Fe5 Cl14 106.96(16) . . ?
Cl12 Fe5 Cl14 112.17(15) . . ?
Cl13 Fe5 Cl14 111.07(14) . . ?
Cl7' Fe6 Cl8 79.8(6) . . ?
Cl7' Fe6 Cl6' 103.6(12) . . ?
Cl8 Fe6 Cl6' 110.9(9) . . ?
Cl7' Fe6 Cl6 116.1(6) . . ?
Cl8 Fe6 Cl6 119.9(7) . . ?
Cl6' Fe6 Cl6 15.3(11) . . ?
Cl7' Fe6 Cl5 118.0(9) . . ?
Cl8 Fe6 Cl5 122.2(6) . . ?
Cl6' Fe6 Cl5 115.9(10) . . ?
Cl6 Fe6 Cl5 101.2(4) . . ?
Cl7' Fe6 Cl8' 112.6(6) . . ?
Cl8 Fe6 Cl8' 33.9(4) . . ?
Cl6' Fe6 Cl8' 109.0(7) . . ?
Cl6 Fe6 Cl8' 109.2(5) . . ?
Cl5 Fe6 Cl8' 97.7(5) . . ?
Cl7' Fe6 Cl7 26.0(7) . . ?
Cl8 Fe6 Cl7 101.0(7) . . ?
Cl6' Fe6 Cl7 109.4(9) . . ?
Cl6 Fe6 Cl7 116.5(5) . . ?
Cl5 Fe6 Cl7 93.8(5) . . ?
Cl8' Fe6 Cl7 129.5(4) . . ?
Cl3' Fe7 Cl2' 131.1(8) . . ?
Cl3' Fe7 Cl2 131.4(7) . . ?
Cl2' Fe7 Cl2 19.3(9) . . ?
Cl3' Fe7 Cl3 61.3(6) . . ?
Cl2' Fe7 Cl3 86.6(8) . . ?
Cl2 Fe7 Cl3 102.4(6) . . ?
Cl3' Fe7 Cl1 108.7(6) . . ?
Cl2' Fe7 Cl1 111.2(5) . . ?
Cl2 Fe7 Cl1 119.1(5) . . ?
Cl3 Fe7 Cl1 97.2(3) . . ?
Cl3' Fe7 Cl4 45.7(5) . . ?
Cl2' Fe7 Cl4 116.3(7) . . ?
Cl2 Fe7 Cl4 102.4(5) . . ?
Cl3 Fe7 Cl4 99.8(5) . . ?
Cl1 Fe7 Cl4 130.2(4) . . ?
Cl3' Fe7 Cl4' 103.2(6) . . ?
Cl2' Fe7 Cl4' 103.4(8) . . ?
Cl2 Fe7 Cl4' 85.5(5) . . ?
Cl3 Fe7 Cl4' 164.2(4) . . ?
Cl1 Fe7 Cl4' 90.7(3) . . ?
Cl4 Fe7 Cl4' 64.9(4) . . ?
C65 C66 C61 120.0 . . ?
C66 C65 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C66 120.0 . . ?
C65' C66' C61' 120.0 . . ?
C66' C65' C64' 120.0 . . ?
C63' C64' C65' 120.0 . . ?
C62' C63' C64' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C62' C61' C66' 120.0 . . ?
C72 C71 C76 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
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
Fe1 N25 1.915(6) 2 ?
Fe1 N12 1.930(6) . ?
Fe1 N26 1.969(6) 2 ?
Fe1 N11 1.976(6) . ?
Fe1 S1 2.159(2) . ?
Fe1 S2 2.264(2) 2 ?
Fe2 N22 1.929(6) . ?
Fe2 N15 1.943(6) . ?
Fe2 N21 1.955(6) . ?
Fe2 N16 1.985(6) . ?
Fe2 S1 2.162(2) . ?
Fe2 S2 2.240(2) . ?
S1 C8 1.800(7) . ?
S2 C23 1.768(7) . ?
S2 Fe1 2.264(2) 2 ?
N11 C1 1.346(10) . ?
N11 C5 1.347(9) . ?
N12 C6 1.326(9) . ?
N12 N13 1.376(8) . ?
N13 C8 1.320(9) . ?
N14 C8 1.311(9) . ?
N14 N15 1.368(8) . ?
N15 C9 1.310(9) . ?
N16 C15 1.327(9) . ?
N16 C11 1.360(9) . ?
N21 C20 1.343(9) . ?
N21 C16 1.343(9) . ?
N22 C21 1.291(9) . ?
N22 N23 1.366(8) . ?
N23 C23 1.338(8) . ?
N24 C23 1.300(9) . ?
N24 N25 1.391(8) . ?
N25 C24 1.285(9) . ?
N25 Fe1 1.915(6) 2 ?
N26 C30 1.345(10) . ?
N26 C26 1.368(9) . ?
N26 Fe1 1.969(6) 2 ?
C1 C2 1.350(12) . ?
C2 C3 1.393(13) . ?
C3 C4 1.317(12) . ?
C4 C5 1.384(11) . ?
C5 C6 1.432(11) . ?
C6 C7 1.470(11) . ?
C9 C11 1.455(11) . ?
C9 C10 1.484(11) . ?
C11 C12 1.385(11) . ?
C12 C13 1.341(12) . ?
C13 C14 1.366(12) . ?
C14 C15 1.364(11) . ?
C16 C17 1.386(12) . ?
C17 C18 1.370(12) . ?
C18 C19 1.364(12) . ?
C19 C20 1.392(10) . ?
C20 C21 1.451(10) . ?
C21 C22 1.500(10) . ?
C24 C26 1.446(11) . ?
C24 C25 1.497(10) . ?
C26 C27 1.376(11) . ?
C27 C28 1.407(13) . ?
C28 C29 1.352(13) . ?
C29 C30 1.371(12) . ?
Fe3 N45 1.931(6) . ?
Fe3 N35 1.931(6) . ?
Fe3 N36 1.940(7) . ?
Fe3 N46 1.975(6) . ?
Fe3 S4 2.161(2) . ?
Fe3 S3 2.260(2) . ?
Fe4 N42 1.934(6) 2_556 ?
Fe4 N32 1.939(7) . ?
Fe4 N31 1.953(7) . ?
Fe4 N41 1.988(6) 2_556 ?
Fe4 S4 2.165(2) 2_556 ?
Fe4 S3 2.234(3) . ?
S3 C38 1.785(8) . ?
S4 C53 1.783(7) . ?
S4 Fe4 2.165(2) 2_556 ?
N31 C31 1.327(10) . ?
N31 C35 1.373(10) . ?
N32 C36 1.311(10) . ?
N32 N33 1.345(9) . ?
N33 C38 1.345(10) . ?
N34 C38 1.298(10) . ?
N34 N35 1.405(9) . ?
N35 C39 1.293(10) . ?
N36 C45 1.348(10) . ?
N36 C41 1.376(10) . ?
N41 C46 1.319(10) . ?
N41 C50 1.358(10) . ?
N41 Fe4 1.988(6) 2_556 ?
N42 C51 1.286(9) . ?
N42 N43 1.381(8) . ?
N42 Fe4 1.934(6) 2_556 ?
N43 C53 1.312(9) . ?
N44 C53 1.324(9) . ?
N44 N45 1.372(8) . ?
N45 C54 1.307(9) . ?
N46 C60 1.330(10) . ?
N46 C56 1.345(10) . ?
C31 C32 1.379(13) . ?
C32 C33 1.378(12) . ?
C33 C34 1.406(13) . ?
C34 C35 1.396(12) . ?
C35 C36 1.435(12) . ?
C36 C37 1.461(11) . ?
C39 C41 1.426(12) . ?
C39 C40 1.499(11) . ?
C41 C42 1.385(12) . ?
C42 C43 1.388(12) . ?
C43 C44 1.384(13) . ?
C44 C45 1.365(12) . ?
C46 C47 1.374(13) . ?
C47 C48 1.384(14) . ?
C48 C49 1.344(13) . ?
C49 C50 1.374(11) . ?
C50 C51 1.429(11) . ?
C51 C52 1.509(11) . ?
C54 C55 1.475(11) . ?
C54 C56 1.487(11) . ?
C56 C58 1.397(11) . ?
C57 C59 1.333(13) . ?
C57 C58 1.352(13) . ?
C59 C60 1.386(12) . ?
Fe5 Cl11 2.150(4) . ?
Fe5 Cl12 2.152(4) . ?
Fe5 Cl13 2.162(4) . ?
Fe5 Cl14 2.172(3) . ?
Fe6 Cl7' 1.983(13) . ?
Fe6 Cl8 2.083(11) . ?
Fe6 Cl6' 2.139(19) . ?
Fe6 Cl6 2.151(17) . ?
Fe6 Cl5 2.168(5) . ?
Fe6 Cl8' 2.279(13) . ?
Fe6 Cl7 2.321(13) . ?
Fe7 Cl3' 1.937(9) . ?
Fe7 Cl2' 2.062(16) . ?
Fe7 Cl2 2.165(14) . ?
Fe7 Cl3 2.247(8) . ?
Fe7 Cl1 2.256(6) . ?
Fe7 Cl4 2.281(11) . ?
Fe7 Cl4' 2.313(11) . ?
C66 C65 1.3900 . ?
C66 C61 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C66' C65' 1.3900 . ?
C66' C61' 1.3900 . ?
C65' C64' 1.3900 . ?
C64' C63' 1.3900 . ?
C63' C62' 1.3900 . ?
C62' C61' 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
