#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311849.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_4311849
loop_
_publ_author_name
'Scott A. Hilderbrand'
'Stephen J. Lippard'
_publ_section_title
;
 Nitric Oxide Reactivity of Fluorophore Coordinated Carboxylate-Bridged
 Diiron(II) and Dicobalt(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5294
_journal_page_last               5301
_journal_paper_doi               10.1021/ic049649l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C120 H114 Cl8 Fe2 N6 O12 S2'
_chemical_formula_weight         2291.59
_chemical_name_systematic
; 
 ? 
;
_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                116.18(3)
_cell_angle_beta                 105.44(3)
_cell_angle_gamma                90.63(3)
_cell_formula_units_Z            2
_cell_length_a                   15.219(3)
_cell_length_b                   19.752(4)
_cell_length_c                   21.337(4)
_cell_measurement_reflns_used    880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.93
_cell_measurement_theta_min      12.89
_cell_volume                     5487(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47931
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.893347
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         24367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.653
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+4.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                15237
_reflns_number_total             24367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049649lsi20040316_031443_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        5486.7(19)
_cod_database_code               4311849
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
Fe2 Fe 0.23870(3) 0.27943(3) 0.57671(3) 0.01919(13) Uani 1 1 d . . .
Fe1 Fe 0.22830(3) 0.23763(3) 0.43465(3) 0.02048(13) Uani 1 1 d . . .
O1 O 0.37108(16) 0.25054(14) 0.47678(13) 0.0237(6) Uani 1 1 d . . .
O2 O 0.37489(16) 0.31286(14) 0.59432(13) 0.0227(6) Uani 1 1 d . . .
O3 O 0.21870(17) 0.12564(14) 0.41761(14) 0.0273(6) Uani 1 1 d . . .
O4 O 0.26521(16) 0.16480(14) 0.53813(14) 0.0238(6) Uani 1 1 d . . .
O5 O 0.08827(16) 0.23504(14) 0.41974(14) 0.0249(6) Uani 1 1 d . . .
O6 O 0.10039(16) 0.23622(14) 0.52647(13) 0.0226(5) Uani 1 1 d . . .
O7 O 0.23742(16) 0.36048(14) 0.48414(13) 0.0237(6) Uani 1 1 d . . .
O8 O 0.20978(17) 0.38456(14) 0.58923(14) 0.0242(6) Uani 1 1 d . . .
O9 O 0.3256(2) 0.11365(18) 0.10544(17) 0.0498(8) Uani 1 1 d . . .
O10 O 0.1570(2) 0.10070(17) 0.05756(15) 0.0470(8) Uani 1 1 d . . .
O11 O 0.1614(3) 0.3973(2) 0.91237(19) 0.0652(11) Uani 1 1 d . . .
O12 O 0.3310(3) 0.4139(2) 0.95528(17) 0.0631(10) Uani 1 1 d . . .
N3 N 0.1711(3) 0.4684(2) 0.1000(2) 0.0465(10) Uani 1 1 d . . .
N2 N 0.2357(2) 0.17467(19) 0.18995(17) 0.0299(8) Uani 1 1 d . . .
N1 N 0.2290(2) 0.24793(18) 0.33913(17) 0.0272(7) Uani 1 1 d . . .
H3B H 0.2275 0.2977 0.3493 0.033 Uiso 1 1 calc R . .
N6 N 0.3401(3) 0.0513(3) 0.9195(2) 0.0549(11) Uani 1 1 d . . .
N5 N 0.2485(2) 0.3403(2) 0.82379(18) 0.0343(8) Uani 1 1 d . . .
N4 N 0.2472(2) 0.26967(18) 0.67320(17) 0.0261(7) Uani 1 1 d . . .
H6B H 0.2487 0.2199 0.6627 0.031 Uiso 1 1 calc R . .
S1 S 0.24238(8) 0.14659(7) 0.10684(6) 0.0383(3) Uani 1 1 d . . .
S2 S 0.24554(10) 0.36642(7) 0.90780(6) 0.0488(3) Uani 1 1 d . . .
C1 C 0.2364(3) -0.0689(2) 0.4902(3) 0.0422(11) Uani 1 1 d . . .
H1A H 0.2120 -0.0896 0.5146 0.051 Uiso 1 1 calc R . .
C2 C 0.4227(4) 0.5172(3) 0.8174(2) 0.0463(12) Uani 1 1 d . . .
C3 C 0.0516(3) 0.3606(3) 0.0575(3) 0.0475(12) Uani 1 1 d . . .
H3A H 0.0058 0.3891 0.0490 0.057 Uiso 1 1 calc R . .
C4 C 0.2887(3) -0.1103(3) 0.4468(3) 0.0475(12) Uani 1 1 d . . .
H4A H 0.2991 -0.1585 0.4419 0.057 Uiso 1 1 calc R . .
C5 C 0.3458(4) 0.5533(3) 0.8204(3) 0.0543(14) Uani 1 1 d . . .
H5A H 0.3299 0.5739 0.8636 0.065 Uiso 1 1 calc R . .
C6 C 0.4044(4) 0.2741(3) 0.9490(3) 0.0539(14) Uani 1 1 d . . .
H6A H 0.4191 0.3222 0.9536 0.065 Uiso 1 1 calc R . .
C7 C 0.0594(4) 0.4909(3) 0.7963(2) 0.0519(13) Uani 1 1 d . . .
H7A H 0.0950 0.5309 0.7957 0.078 Uiso 1 1 calc R . .
H7B H 0.0984 0.4713 0.8259 0.078 Uiso 1 1 calc R . .
H7C H 0.0104 0.5107 0.8164 0.078 Uiso 1 1 calc R . .
C8 C 0.3119(3) 0.0143(3) 0.3101(3) 0.0464(12) Uani 1 1 d . . .
H8A H 0.2497 -0.0055 0.2882 0.056 Uiso 1 1 calc R . .
C9 C 0.4509(4) 0.0669(3) 0.3043(3) 0.0511(13) Uani 1 1 d . . .
C10 C 0.1190(3) 0.0687(3) 0.6561(3) 0.0430(11) Uani 1 1 d . . .
H10A H 0.1309 0.0668 0.7004 0.052 Uiso 1 1 calc R . .
C11 C 0.3596(4) 0.0369(3) 0.2738(3) 0.0544(13) Uani 1 1 d . . .
H11A H 0.3286 0.0314 0.2275 0.065 Uiso 1 1 calc R . .
C12 C 0.0910(3) 0.2438(3) 0.0591(2) 0.0426(11) Uani 1 1 d . . .
H12A H 0.0723 0.1954 0.0523 0.051 Uiso 1 1 calc R . .
C105 C 0.1029(4) 0.5033(3) 0.0664(3) 0.0586(14) Uani 1 1 d . . .
H10B H 0.0757 0.4686 0.0154 0.088 Uiso 1 1 calc R . .
H10C H 0.1323 0.5494 0.0714 0.088 Uiso 1 1 calc R . .
H10D H 0.0559 0.5150 0.0904 0.088 Uiso 1 1 calc R . .
C13 C -0.0093(3) 0.0367(2) 0.1845(2) 0.0396(11) Uani 1 1 d . . .
C14 C 0.3624(4) 0.1266(3) 0.9309(3) 0.0510(13) Uani 1 1 d . . .
C15 C 0.0269(3) 0.2860(3) 0.0439(2) 0.0460(12) Uani 1 1 d . . .
H15A H -0.0350 0.2648 0.0240 0.055 Uiso 1 1 calc R . .
C16 C 0.2914(3) 0.5597(3) 0.7600(2) 0.0445(11) Uani 1 1 d . . .
H16A H 0.2394 0.5837 0.7632 0.053 Uiso 1 1 calc R . .
C17 C 0.1772(3) 0.0400(3) 0.6139(3) 0.0406(11) Uani 1 1 d . . .
H17A H 0.2273 0.0190 0.6300 0.049 Uiso 1 1 calc R . .
C18 C 0.3255(3) -0.0800(2) 0.4107(3) 0.0420(11) Uani 1 1 d . . .
H18A H 0.3620 -0.1075 0.3824 0.050 Uiso 1 1 calc R . .
C19 C 0.4739(3) 0.1835(2) 0.6129(2) 0.0333(9) Uani 1 1 d . . .
H19A H 0.4506 0.1669 0.5627 0.040 Uiso 1 1 calc R . .
C20 C 0.4468(3) 0.1404(3) 0.6428(3) 0.0417(11) Uani 1 1 d . . .
H20A H 0.4062 0.0952 0.6121 0.050 Uiso 1 1 calc R . .
C21 C 0.6656(3) 0.3186(2) 0.6493(2) 0.0335(10) Uani 1 1 d . . .
H21A H 0.7019 0.3097 0.6867 0.040 Uiso 1 1 calc R . .
C22 C 0.3730(3) 0.3305(3) 0.1191(2) 0.0431(11) Uani 1 1 d . . .
H22A H 0.4341 0.3482 0.1281 0.052 Uiso 1 1 calc R . .
C23 C 0.3820(3) 0.4424(3) 0.3193(2) 0.0436(11) Uani 1 1 d . . .
H23A H 0.3320 0.4688 0.3325 0.065 Uiso 1 1 calc R . .
H23B H 0.3589 0.3994 0.2716 0.065 Uiso 1 1 calc R . .
H23C H 0.4269 0.4764 0.3187 0.065 Uiso 1 1 calc R . .
C24 C 0.1423(3) 0.3924(3) 0.0831(2) 0.0413(11) Uani 1 1 d . . .
C25 C 0.1640(3) 0.2928(3) 0.6961(2) 0.0397(11) Uani 1 1 d . . .
H25A H 0.1102 0.2588 0.6575 0.048 Uiso 1 1 calc R . .
H25B H 0.1580 0.3439 0.7017 0.048 Uiso 1 1 calc R . .
C26 C 0.3495(3) 0.2607(3) 0.1161(2) 0.0401(11) Uani 1 1 d . . .
H26A H 0.3959 0.2332 0.1256 0.048 Uiso 1 1 calc R . .
C27 C 0.0872(3) 0.0756(2) 0.5263(2) 0.0302(9) Uani 1 1 d . . .
H27A H 0.0759 0.0789 0.4827 0.036 Uiso 1 1 calc R . .
C28 C 0.4785(3) 0.1626(3) 0.7170(3) 0.0442(11) Uani 1 1 d . . .
C29 C 0.5672(3) 0.2737(3) 0.7312(2) 0.0397(11) Uani 1 1 d . . .
H29A H 0.6078 0.3189 0.7620 0.048 Uiso 1 1 calc R . .
C30 C -0.0681(3) 0.0898(3) 0.1860(2) 0.0412(11) Uani 1 1 d . . .
H30A H -0.0896 0.0980 0.1451 0.049 Uiso 1 1 calc R . .
C31 C 0.5392(3) 0.2301(3) 0.7606(3) 0.0478(12) Uani 1 1 d . . .
H31A H 0.5619 0.2467 0.8108 0.057 Uiso 1 1 calc R . .
C32 C 0.0296(3) 0.1040(2) 0.5690(2) 0.0354(10) Uani 1 1 d . . .
H32A H -0.0195 0.1263 0.5537 0.042 Uiso 1 1 calc R . .
C33 C 0.0894(3) 0.4067(2) 0.2985(2) 0.0355(10) Uani 1 1 d . . .
H33A H 0.1042 0.4090 0.2598 0.043 Uiso 1 1 calc R . .
C34 C 0.0190(3) 0.4272(2) 0.7187(2) 0.0357(10) Uani 1 1 d . . .
C35 C 0.0136(3) 0.3563(2) 0.2839(2) 0.0335(10) Uani 1 1 d . . .
C36 C 0.3060(3) 0.3726(3) 0.1088(2) 0.0407(11) Uani 1 1 d . . .
H36A H 0.3222 0.4196 0.1115 0.049 Uiso 1 1 calc R . .
C37 C 0.4444(3) 0.4887(3) 0.7527(3) 0.0424(11) Uani 1 1 d . . .
H37A H 0.4961 0.4644 0.7493 0.051 Uiso 1 1 calc R . .
C38 C -0.0952(3) 0.1309(3) 0.2475(2) 0.0374(10) Uani 1 1 d . . .
H38A H -0.1358 0.1656 0.2470 0.045 Uiso 1 1 calc R . .
C39 C 0.1507(3) 0.2014(3) 0.2057(2) 0.0344(10) Uani 1 1 d . . .
H39A H 0.0975 0.1680 0.1658 0.041 Uiso 1 1 calc R . .
H39B H 0.1488 0.2525 0.2106 0.041 Uiso 1 1 calc R . .
C40 C 0.3559(3) 0.0209(2) 0.3782(2) 0.0336(10) Uani 1 1 d . . .
C41 C 0.3310(3) 0.3132(3) 0.8045(2) 0.0446(12) Uani 1 1 d . . .
H41A H 0.3328 0.2615 0.7980 0.054 Uiso 1 1 calc R . .
H41B H 0.3856 0.3454 0.8434 0.054 Uiso 1 1 calc R . .
C42 C 0.0233(3) 0.0274(2) 0.2469(2) 0.0376(10) Uani 1 1 d . . .
H42A H 0.0637 -0.0075 0.2472 0.045 Uiso 1 1 calc R . .
C43 C 0.0481(3) 0.4012(2) 0.4144(2) 0.0323(9) Uani 1 1 d . . .
H43A H 0.0334 0.3988 0.4531 0.039 Uiso 1 1 calc R . .
C44 C 0.1446(3) 0.2481(3) 0.8971(2) 0.0493(13) Uani 1 1 d . . .
H44A H 0.0960 0.2743 0.8887 0.059 Uiso 1 1 calc R . .
C45 C 0.5349(3) 0.2506(2) 0.6561(2) 0.0294(9) Uani 1 1 d . . .
C46 C -0.0030(3) 0.0691(2) 0.3087(2) 0.0342(10) Uani 1 1 d . . .
H46A H 0.0199 0.0618 0.3499 0.041 Uiso 1 1 calc R . .
C47 C -0.0700(3) 0.3034(2) 0.6340(2) 0.0311(9) Uani 1 1 d . . .
H47A H -0.1066 0.2605 0.6258 0.037 Uiso 1 1 calc R . .
C48 C -0.0059(3) 0.3545(3) 0.3431(2) 0.0373(10) Uani 1 1 d . . .
H48A H -0.0564 0.3213 0.3347 0.045 Uiso 1 1 calc R . .
C49 C 0.0430(3) 0.1001(3) 0.6342(3) 0.0416(11) Uani 1 1 d . . .
C50 C 0.3091(3) 0.2410(3) 0.9264(2) 0.0406(11) Uani 1 1 d . . .
C51 C 0.2193(3) 0.0033(2) 0.4984(2) 0.0306(9) Uani 1 1 d . . .
C52 C 0.6538(3) 0.3670(2) 0.5635(2) 0.0320(9) Uani 1 1 d . . .
H52A H 0.6820 0.3900 0.5426 0.038 Uiso 1 1 calc R . .
C53 C 0.2342(3) 0.2802(3) 0.9140(2) 0.0461(12) Uani 1 1 d . . .
C54 C -0.0356(3) 0.3626(3) 0.7043(2) 0.0362(10) Uani 1 1 d . . .
H54A H -0.0496 0.3589 0.7426 0.043 Uiso 1 1 calc R . .
C55 C 0.2902(3) 0.1679(3) 0.9198(2) 0.0450(12) Uani 1 1 d . . .
C56 C 0.5003(3) 0.3749(2) 0.3685(2) 0.0348(10) Uani 1 1 d . . .
H56A H 0.5232 0.3642 0.3293 0.042 Uiso 1 1 calc R . .
C57 C 0.2145(3) 0.6402(2) 0.5944(2) 0.0363(10) Uani 1 1 d . . .
H57A H 0.2123 0.6912 0.6059 0.044 Uiso 1 1 calc R . .
C58 C 0.1620(3) 0.0421(2) 0.5472(2) 0.0314(9) Uani 1 1 d . . .
C59 C 0.1432(3) 0.4536(2) 0.3697(2) 0.0322(9) Uani 1 1 d . . .
H59A H 0.1932 0.4873 0.3780 0.039 Uiso 1 1 calc R . .
C60 C 0.3916(3) 0.4953(2) 0.6928(2) 0.0335(10) Uani 1 1 d . . .
H60A H 0.4086 0.4756 0.6500 0.040 Uiso 1 1 calc R . .
C61 C 0.3292(3) 0.3153(3) 0.7339(2) 0.0396(11) Uani 1 1 d . . .
H61A H 0.3317 0.3677 0.7422 0.048 Uiso 1 1 calc R . .
H61B H 0.3835 0.2965 0.7206 0.048 Uiso 1 1 calc R . .
C62 C 0.2557(3) 0.6201(2) 0.6482(2) 0.0334(10) Uani 1 1 d . . .
H62A H 0.2810 0.6583 0.6960 0.040 Uiso 1 1 calc R . .
C63 C 0.3149(3) 0.2258(2) 0.3205(2) 0.0315(9) Uani 1 1 d . . .
H63A H 0.3217 0.1755 0.3167 0.038 Uiso 1 1 calc R . .
H63B H 0.3670 0.2614 0.3599 0.038 Uiso 1 1 calc R . .
C64 C -0.1904(3) 0.2279(2) 0.4788(2) 0.0277(9) Uani 1 1 d . . .
H64A H -0.2203 0.2502 0.5141 0.033 Uiso 1 1 calc R . .
C65 C 0.5712(3) 0.2944(2) 0.6241(2) 0.0284(9) Uani 1 1 d . . .
C66 C 0.5085(2) 0.3660(2) 0.4791(2) 0.0253(8) Uani 1 1 d . . .
C67 C 0.0045(3) 0.3720(2) 0.5903(2) 0.0260(8) Uani 1 1 d . . .
H67A H 0.0191 0.3758 0.5522 0.031 Uiso 1 1 calc R . .
C68 C 0.1652(3) 0.2920(3) 0.7662(2) 0.0442(12) Uani 1 1 d . . .
H68A H 0.1111 0.3109 0.7797 0.053 Uiso 1 1 calc R . .
H68B H 0.1643 0.2402 0.7598 0.053 Uiso 1 1 calc R . .
C69 C 0.2118(3) 0.3468(3) 0.0941(2) 0.0374(10) Uani 1 1 d . . .
C70 C 0.7070(3) 0.3554(2) 0.6203(2) 0.0362(10) Uani 1 1 d . . .
H70A H 0.7701 0.3722 0.6389 0.043 Uiso 1 1 calc R . .
C71 C 0.1480(3) 0.2015(3) 0.2763(2) 0.0334(10) Uani 1 1 d . . .
H71A H 0.0928 0.2208 0.2874 0.040 Uiso 1 1 calc R . .
H71B H 0.1442 0.1494 0.2692 0.040 Uiso 1 1 calc R . .
C72 C 0.1867(3) 0.2728(3) 0.0853(2) 0.0355(10) Uani 1 1 d . . .
C73 C 0.5412(3) 0.3505(2) 0.4194(2) 0.0328(9) Uani 1 1 d . . .
H73A H 0.5906 0.3235 0.4139 0.039 Uiso 1 1 calc R . .
C74 C -0.2416(3) 0.1774(2) 0.4081(2) 0.0338(10) Uani 1 1 d . . .
H74A H -0.3051 0.1654 0.3959 0.041 Uiso 1 1 calc R . .
C75 C 0.1765(3) 0.5839(2) 0.5236(2) 0.0303(9) Uani 1 1 d . . .
H75A H 0.1503 0.5975 0.4870 0.036 Uiso 1 1 calc R . .
C76 C 0.0381(3) 0.4314(2) 0.6606(2) 0.0321(9) Uani 1 1 d . . .
H76A H 0.0739 0.4747 0.6689 0.038 Uiso 1 1 calc R . .
C77 C 0.3086(3) -0.0084(2) 0.4161(2) 0.0310(9) Uani 1 1 d . . .
C78 C -0.1967(3) 0.1451(2) 0.3559(2) 0.0311(9) Uani 1 1 d . . .
H78A H -0.2308 0.1109 0.3082 0.037 Uiso 1 1 calc R . .
C79 C 0.2607(3) 0.5446(2) 0.6334(2) 0.0264(8) Uani 1 1 d . . .
C80 C 0.1240(3) 0.4514(2) 0.4287(2) 0.0269(9) Uani 1 1 d . . .
C81 C 0.2590(3) 0.2314(3) 0.0993(2) 0.0362(10) Uani 1 1 d . . .
C82 C 0.2561(3) 0.0337(2) 0.4610(2) 0.0279(9) Uani 1 1 d . . .
C83 C 0.3941(3) 0.4300(2) 0.4339(2) 0.0299(9) Uani 1 1 d . . .
H83A H 0.3444 0.4567 0.4393 0.036 Uiso 1 1 calc R . .
C84 C 0.3140(3) 0.5307(2) 0.6953(2) 0.0275(9) Uani 1 1 d . . .
C85 C -0.1019(3) 0.1622(2) 0.3725(2) 0.0268(9) Uani 1 1 d . . .
C86 C 0.4260(3) 0.4153(2) 0.3743(2) 0.0313(9) Uani 1 1 d . . .
C87 C 0.4348(2) 0.4059(2) 0.4855(2) 0.0264(9) Uani 1 1 d . . .
H87A H 0.4121 0.4168 0.5248 0.032 Uiso 1 1 calc R . .
C88 C 0.3169(3) 0.2247(3) 0.2496(2) 0.0373(10) Uani 1 1 d . . .
H88A H 0.3173 0.2760 0.2547 0.045 Uiso 1 1 calc R . .
H88B H 0.3725 0.2065 0.2385 0.045 Uiso 1 1 calc R . .
C89 C 0.4525(3) 0.1608(3) 0.9540(3) 0.0537(13) Uani 1 1 d . . .
H89A H 0.5005 0.1346 0.9634 0.064 Uiso 1 1 calc R . .
C90 C 0.4720(4) 0.2345(4) 0.9633(3) 0.0575(15) Uani 1 1 d . . .
H90A H 0.5331 0.2570 0.9799 0.069 Uiso 1 1 calc R . .
C91 C 0.5585(2) 0.3450(2) 0.5368(2) 0.0257(8) Uani 1 1 d . . .
C92 C -0.0632(3) 0.1215(2) 0.3101(2) 0.0282(9) Uani 1 1 d . . .
C93 C 0.1957(3) 0.1373(3) 0.9032(2) 0.0488(12) Uani 1 1 d . . .
H93A H 0.1823 0.0895 0.8996 0.059 Uiso 1 1 calc R . .
C94 C 0.1271(3) 0.1762(3) 0.8928(3) 0.0492(13) Uani 1 1 d . . .
H94A H 0.0668 0.1553 0.8825 0.059 Uiso 1 1 calc R . .
C95 C 0.2457(2) 0.1143(2) 0.4734(2) 0.0237(8) Uani 1 1 d . . .
C96 C -0.0504(2) 0.3073(2) 0.5753(2) 0.0241(8) Uani 1 1 d . . .
C97 C 0.1764(3) 0.5073(2) 0.5057(2) 0.0262(8) Uani 1 1 d . . .
C98 C -0.0499(2) 0.2126(2) 0.4445(2) 0.0229(8) Uani 1 1 d . . .
C99 C 0.5165(2) 0.3092(2) 0.5681(2) 0.0244(8) Uani 1 1 d . . .
C100 C 0.4129(2) 0.2890(2) 0.5440(2) 0.0232(8) Uani 1 1 d . . .
C101 C 0.2199(2) 0.4867(2) 0.5605(2) 0.0232(8) Uani 1 1 d . . .
C102 C 0.2227(2) 0.4039(2) 0.5428(2) 0.0218(8) Uani 1 1 d . . .
C103 C -0.0949(2) 0.2465(2) 0.4986(2) 0.0223(8) Uani 1 1 d . . .
C104 C 0.0538(2) 0.22958(19) 0.4652(2) 0.0215(8) Uani 1 1 d . . .
C115 C 0.0212(4) -0.0089(3) 0.1173(3) 0.0577(15) Uani 1 1 d . . .
H11B H -0.0080 0.0046 0.0794 0.087 Uiso 1 1 calc R . .
H11C H 0.0039 -0.0624 0.1002 0.087 Uiso 1 1 calc R . .
H11D H 0.0869 0.0024 0.1297 0.087 Uiso 1 1 calc R . .
C114 C 0.4805(4) 0.5095(3) 0.8832(3) 0.0717(18) Uani 1 1 d . . .
H11E H 0.5312 0.4834 0.8716 0.107 Uiso 1 1 calc R . .
H11F H 0.4431 0.4810 0.8959 0.107 Uiso 1 1 calc R . .
H11G H 0.5037 0.5593 0.9239 0.107 Uiso 1 1 calc R . .
C113 C 0.4479(4) 0.1160(3) 0.7496(3) 0.0664(16) Uani 1 1 d . . .
H11H H 0.4771 0.1404 0.8015 0.100 Uiso 1 1 calc R . .
H11I H 0.4648 0.0659 0.7281 0.100 Uiso 1 1 calc R . .
H11J H 0.3822 0.1118 0.7397 0.100 Uiso 1 1 calc R . .
C112 C 0.4483(3) 0.0498(3) 0.4086(3) 0.0515(13) Uani 1 1 d . . .
H11K H 0.4801 0.0539 0.4542 0.062 Uiso 1 1 calc R . .
C111 C -0.0229(4) 0.1282(3) 0.6796(3) 0.0538(13) Uani 1 1 d . . .
H11L H -0.0022 0.1207 0.7224 0.081 Uiso 1 1 calc R . .
H11M H -0.0835 0.1001 0.6510 0.081 Uiso 1 1 calc R . .
H11N H -0.0246 0.1815 0.6942 0.081 Uiso 1 1 calc R . .
C110 C 0.2143(4) 0.5198(3) 0.1785(3) 0.0616(15) Uani 1 1 d . . .
H11O H 0.2589 0.4955 0.1992 0.092 Uiso 1 1 calc R . .
H11P H 0.1679 0.5313 0.2030 0.092 Uiso 1 1 calc R . .
H11Q H 0.2443 0.5662 0.1844 0.092 Uiso 1 1 calc R . .
C109 C 0.4941(4) 0.0726(4) 0.3717(3) 0.0653(16) Uani 1 1 d . . .
H10E H 0.5564 0.0926 0.3934 0.078 Uiso 1 1 calc R . .
C108 C -0.0476(3) 0.3069(3) 0.2070(3) 0.0489(12) Uani 1 1 d . . .
H10F H -0.0242 0.3155 0.1731 0.073 Uiso 1 1 calc R . .
H10G H -0.1090 0.3195 0.2026 0.073 Uiso 1 1 calc R . .
H10H H -0.0488 0.2542 0.1961 0.073 Uiso 1 1 calc R . .
C107 C 0.3051(4) -0.0025(3) 0.8425(3) 0.0775(18) Uani 1 1 d . . .
H10I H 0.2590 0.0179 0.8181 0.116 Uiso 1 1 calc R . .
H10J H 0.2783 -0.0498 0.8370 0.116 Uiso 1 1 calc R . .
H10K H 0.3547 -0.0113 0.8212 0.116 Uiso 1 1 calc R . .
C106 C 0.4092(4) 0.0224(4) 0.9577(3) 0.0774(18) Uani 1 1 d . . .
H10L H 0.4321 0.0592 1.0084 0.116 Uiso 1 1 calc R . .
H10M H 0.4590 0.0130 0.9366 0.116 Uiso 1 1 calc R . .
H10N H 0.3827 -0.0243 0.9535 0.116 Uiso 1 1 calc R . .
C116 C 0.5027(4) 0.0932(4) 0.2657(4) 0.089(2) Uani 1 1 d . . .
H11R H 0.4617 0.0851 0.2193 0.134 Uiso 1 1 calc R . .
H11S H 0.5528 0.0646 0.2578 0.134 Uiso 1 1 calc R . .
H11T H 0.5264 0.1465 0.2953 0.134 Uiso 1 1 calc R . .
C120 C 0.2636(6) 0.5776(4) -0.0071(4) 0.099(2) Uani 1 1 d . . .
C121 C 0.5987(4) 0.2420(4) 0.1447(3) 0.0782(19) Uani 1 1 d . . .
H12B H 0.5480 0.2237 0.0997 0.094 Uiso 1 1 calc R . .
H12C H 0.6015 0.2968 0.1716 0.094 Uiso 1 1 calc R . .
C122 C 0.7874(5) 0.1988(4) 0.7970(5) 0.111(3) Uani 1 1 d . . .
C123 C 0.7636(5) 0.0662(4) 0.9592(5) 0.142(4) Uani 1 1 d . . .
H12D H 0.7828 0.0287 0.9191 0.170 Uiso 1 1 calc R . .
H12E H 0.7447 0.0403 0.9840 0.170 Uiso 1 1 calc R . .
Cl1 Cl 0.3341(5) 0.6103(3) 0.0720(3) 0.1260(19) Uani 0.50 1 d P A 1
Cl1A Cl 0.3853(3) 0.6136(3) 0.0444(3) 0.1007(14) Uani 0.50 1 d P A 2
Cl2 Cl 0.2156(2) 0.65153(17) -0.02077(18) 0.1911(16) Uani 1 1 d . A .
Cl3 Cl 0.69906(15) 0.22283(13) 0.12342(13) 0.1227(8) Uani 1 1 d . . .
Cl4 Cl 0.57687(14) 0.20021(11) 0.19657(11) 0.0970(6) Uani 1 1 d . . .
Cl5 Cl 0.67117(16) 0.10056(19) 0.92390(14) 0.1730(14) Uani 1 1 d . . .
Cl6 Cl 0.84345(18) 0.27602(13) 0.79967(15) 0.1285(8) Uani 1 1 d . B .
Cl7 Cl 0.8595(2) 0.1606(2) 0.8472(2) 0.0809(9) Uani 0.75 1 d P B 1
Cl7A Cl 0.8206(17) 0.1816(9) 0.8593(9) 0.209(10) Uani 0.25 1 d P B 2
Cl8 Cl 0.85657(12) 0.13548(10) 1.01977(9) 0.0789(5) 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'
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
O8 Fe2 O2 90.15(10) . . ?
O8 Fe2 O6 89.74(10) . . ?
O2 Fe2 O6 162.50(10) . . ?
O8 Fe2 N4 110.86(12) . . ?
O2 Fe2 N4 100.57(12) . . ?
O6 Fe2 N4 95.82(12) . . ?
O8 Fe2 O4 166.62(10) . . ?
O2 Fe2 O4 88.56(10) . . ?
O6 Fe2 O4 87.52(10) . . ?
N4 Fe2 O4 82.45(11) . . ?
O8 Fe2 Fe1 89.22(8) . . ?
O2 Fe2 Fe1 82.64(8) . . ?
O6 Fe2 Fe1 79.85(8) . . ?
N4 Fe2 Fe1 159.54(9) . . ?
O4 Fe2 Fe1 77.41(8) . . ?
O5 Fe1 O3 90.66(10) . . ?
O5 Fe1 O1 165.81(10) . . ?
O3 Fe1 O1 89.89(11) . . ?
O5 Fe1 N1 97.18(11) . . ?
O3 Fe1 N1 113.17(12) . . ?
O1 Fe1 N1 95.63(11) . . ?
O5 Fe1 O7 86.45(10) . . ?
O3 Fe1 O7 163.05(10) . . ?
O1 Fe1 O7 88.91(10) . . ?
N1 Fe1 O7 83.77(11) . . ?
O5 Fe1 Fe2 83.96(8) . . ?
O3 Fe1 Fe2 87.18(8) . . ?
O1 Fe1 Fe2 81.91(8) . . ?
N1 Fe1 Fe2 159.55(9) . . ?
O7 Fe1 Fe2 75.91(8) . . ?
C100 O1 Fe1 122.3(2) . . ?
C100 O2 Fe2 123.1(2) . . ?
C95 O3 Fe1 117.7(2) . . ?
C95 O4 Fe2 127.6(2) . . ?
C104 O5 Fe1 120.5(2) . . ?
C104 O6 Fe2 125.5(2) . . ?
C102 O7 Fe1 127.8(2) . . ?
C102 O8 Fe2 117.0(2) . . ?
C24 N3 C105 115.5(4) . . ?
C24 N3 C110 114.8(4) . . ?
C105 N3 C110 111.2(4) . . ?
C88 N2 C39 110.6(3) . . ?
C88 N2 S1 115.6(3) . . ?
C39 N2 S1 118.6(3) . . ?
C71 N1 C63 110.2(3) . . ?
C71 N1 Fe1 111.8(2) . . ?
C63 N1 Fe1 110.1(2) . . ?
C14 N6 C106 117.0(5) . . ?
C14 N6 C107 112.0(4) . . ?
C106 N6 C107 110.9(5) . . ?
C41 N5 C68 110.9(3) . . ?
C41 N5 S2 119.1(3) . . ?
C68 N5 S2 114.8(3) . . ?
C61 N4 C25 109.1(3) . . ?
C61 N4 Fe2 113.2(2) . . ?
C25 N4 Fe2 109.6(2) . . ?
O10 S1 O9 119.1(2) . . ?
O10 S1 N2 106.87(18) . . ?
O9 S1 N2 105.65(19) . . ?
O10 S1 C81 111.5(2) . . ?
O9 S1 C81 107.3(2) . . ?
N2 S1 C81 105.49(19) . . ?
O12 S2 O11 119.1(2) . . ?
O12 S2 N5 106.2(2) . . ?
O11 S2 N5 106.4(2) . . ?
O12 S2 C53 112.2(2) . . ?
O11 S2 C53 106.9(2) . . ?
N5 S2 C53 105.2(2) . . ?
C4 C1 C51 121.6(4) . . ?
C37 C2 C5 117.3(4) . . ?
C37 C2 C114 121.9(5) . . ?
C5 C2 C114 120.8(5) . . ?
C24 C3 C15 120.9(5) . . ?
C18 C4 C1 119.6(4) . . ?
C2 C5 C16 121.3(5) . . ?
C90 C6 C50 119.5(5) . . ?
C40 C8 C11 120.6(5) . . ?
C109 C9 C11 117.3(5) . . ?
C109 C9 C116 120.9(5) . . ?
C11 C9 C116 121.8(5) . . ?
C17 C10 C49 121.6(4) . . ?
C9 C11 C8 121.6(5) . . ?
C15 C12 C72 120.6(5) . . ?
C30 C13 C42 118.2(4) . . ?
C30 C13 C115 121.2(4) . . ?
C42 C13 C115 120.6(5) . . ?
C89 C14 C55 119.4(5) . . ?
C89 C14 N6 121.9(5) . . ?
C55 C14 N6 118.7(5) . . ?
C12 C15 C3 121.6(4) . . ?
C84 C16 C5 120.7(5) . . ?
C10 C17 C58 121.0(4) . . ?
C4 C18 C77 120.9(4) . . ?
C45 C19 C20 121.2(4) . . ?
C28 C20 C19 121.9(4) . . ?
C70 C21 C65 121.8(4) . . ?
C36 C22 C26 119.6(4) . . ?
C3 C24 N3 123.2(5) . . ?
C3 C24 C69 118.6(5) . . ?
N3 C24 C69 118.2(4) . . ?
N4 C25 C68 114.0(3) . . ?
C81 C26 C22 121.4(4) . . ?
C32 C27 C58 121.1(4) . . ?
C20 C28 C31 117.0(4) . . ?
C20 C28 C113 121.7(5) . . ?
C31 C28 C113 121.3(5) . . ?
C31 C29 C45 120.8(4) . . ?
C38 C30 C13 120.6(4) . . ?
C28 C31 C29 121.7(4) . . ?
C27 C32 C49 121.8(4) . . ?
C59 C33 C35 121.0(4) . . ?
C54 C34 C76 118.1(4) . . ?
C54 C34 C7 121.2(4) . . ?
C76 C34 C7 120.7(4) . . ?
C48 C35 C33 117.6(4) . . ?
C48 C35 C108 120.6(4) . . ?
C33 C35 C108 121.7(4) . . ?
C22 C36 C69 121.6(5) . . ?
C2 C37 C60 121.9(5) . . ?
C30 C38 C92 121.5(4) . . ?
N2 C39 C71 109.2(3) . . ?
C8 C40 C112 118.2(4) . . ?
C8 C40 C77 121.8(4) . . ?
C112 C40 C77 119.8(4) . . ?
N5 C41 C61 108.8(3) . . ?
C46 C42 C13 121.2(4) . . ?
C48 C43 C80 120.7(4) . . ?
C53 C44 C94 119.8(5) . . ?
C19 C45 C29 117.4(4) . . ?
C19 C45 C65 122.0(4) . . ?
C29 C45 C65 120.4(4) . . ?
C42 C46 C92 120.9(4) . . ?
C54 C47 C96 120.7(4) . . ?
C43 C48 C35 121.4(4) . . ?
C10 C49 C32 117.2(4) . . ?
C10 C49 C111 121.0(4) . . ?
C32 C49 C111 121.8(4) . . ?
C55 C50 C53 118.5(4) . . ?
C55 C50 C6 118.3(5) . . ?
C53 C50 C6 123.1(5) . . ?
C1 C51 C82 118.7(4) . . ?
C1 C51 C58 116.2(4) . . ?
C82 C51 C58 125.1(3) . . ?
C70 C52 C91 121.3(4) . . ?
C44 C53 C50 121.0(5) . . ?
C44 C53 S2 115.0(4) . . ?
C50 C53 S2 123.6(4) . . ?
C34 C54 C47 121.4(4) . . ?
C50 C55 C14 120.5(5) . . ?
C50 C55 C93 118.5(5) . . ?
C14 C55 C93 121.1(5) . . ?
C73 C56 C86 121.8(4) . . ?
C62 C57 C75 119.2(4) . . ?
C27 C58 C17 117.3(4) . . ?
C27 C58 C51 122.4(4) . . ?
C17 C58 C51 120.1(4) . . ?
C33 C59 C80 121.3(4) . . ?
C37 C60 C84 121.0(4) . . ?
N4 C61 C41 113.0(3) . . ?
C57 C62 C79 122.2(4) . . ?
N1 C63 C88 113.3(3) . . ?
C74 C64 C103 121.9(4) . . ?
C21 C65 C99 118.7(4) . . ?
C21 C65 C45 117.1(4) . . ?
C99 C65 C45 124.1(3) . . ?
C87 C66 C73 118.3(4) . . ?
C87 C66 C91 122.0(3) . . ?
C73 C66 C91 119.6(3) . . ?
C96 C67 C76 121.5(4) . . ?
N5 C68 C25 109.1(4) . . ?
C36 C69 C72 119.0(4) . . ?
C36 C69 C24 120.4(4) . . ?
C72 C69 C24 120.4(4) . . ?
C21 C70 C52 119.3(4) . . ?
N1 C71 C39 113.3(3) . . ?
C69 C72 C12 117.6(4) . . ?
C69 C72 C81 117.7(4) . . ?
C12 C72 C81 124.6(4) . . ?
C56 C73 C66 120.4(4) . . ?
C78 C74 C64 118.6(4) . . ?
C57 C75 C97 121.4(4) . . ?
C34 C76 C67 120.8(4) . . ?
C18 C77 C82 119.1(4) . . ?
C18 C77 C40 116.5(4) . . ?
C82 C77 C40 124.1(3) . . ?
C74 C78 C85 121.9(4) . . ?
C62 C79 C101 118.4(4) . . ?
C62 C79 C84 116.9(3) . . ?
C101 C79 C84 124.6(3) . . ?
C59 C80 C43 117.9(4) . . ?
C59 C80 C97 121.1(3) . . ?
C43 C80 C97 120.6(3) . . ?
C26 C81 C72 120.4(4) . . ?
C26 C81 S1 115.3(4) . . ?
C72 C81 S1 123.9(3) . . ?
C51 C82 C77 120.1(4) . . ?
C51 C82 C95 120.2(4) . . ?
C77 C82 C95 119.6(3) . . ?
C87 C83 C86 121.6(4) . . ?
C16 C84 C60 117.8(4) . . ?
C16 C84 C79 120.2(4) . . ?
C60 C84 C79 121.8(4) . . ?
C78 C85 C98 119.3(4) . . ?
C78 C85 C92 115.5(3) . . ?
C98 C85 C92 125.2(3) . . ?
C56 C86 C83 117.1(4) . . ?
C56 C86 C23 121.8(4) . . ?
C83 C86 C23 121.1(4) . . ?
C66 C87 C83 120.8(4) . . ?
N2 C88 C63 109.8(3) . . ?
C14 C89 C90 120.4(5) . . ?
C6 C90 C89 121.8(5) . . ?
C52 C91 C99 119.0(4) . . ?
C52 C91 C66 115.7(3) . . ?
C99 C91 C66 125.2(3) . . ?
C46 C92 C38 117.6(4) . . ?
C46 C92 C85 123.1(4) . . ?
C38 C92 C85 119.0(4) . . ?
C94 C93 C55 121.3(5) . . ?
C93 C94 C44 120.9(5) . . ?
O4 C95 O3 124.9(3) . . ?
O4 C95 C82 117.0(3) . . ?
O3 C95 C82 118.1(3) . . ?
C67 C96 C47 117.6(4) . . ?
C67 C96 C103 121.8(3) . . ?
C47 C96 C103 120.4(3) . . ?
C75 C97 C101 119.4(4) . . ?
C75 C97 C80 116.3(3) . . ?
C101 C97 C80 124.2(3) . . ?
C85 C98 C103 119.5(3) . . ?
C85 C98 C104 120.7(3) . . ?
C103 C98 C104 119.8(3) . . ?
C91 C99 C65 119.9(3) . . ?
C91 C99 C100 120.5(3) . . ?
C65 C99 C100 119.6(3) . . ?
O1 C100 O2 125.0(3) . . ?
O1 C100 C99 118.7(3) . . ?
O2 C100 C99 116.2(3) . . ?
C97 C101 C79 119.4(3) . . ?
C97 C101 C102 120.9(3) . . ?
C79 C101 C102 119.7(3) . . ?
O7 C102 O8 125.5(3) . . ?
O7 C102 C101 117.9(3) . . ?
O8 C102 C101 116.6(3) . . ?
C64 C103 C98 118.7(3) . . ?
C64 C103 C96 115.5(3) . . ?
C98 C103 C96 125.5(3) . . ?
O6 C104 O5 124.1(3) . . ?
O6 C104 C98 117.7(3) . . ?
O5 C104 C98 118.2(3) . . ?
C40 C112 C109 120.2(5) . . ?
C9 C109 C112 122.2(5) . . ?
Cl1 C120 Cl2 109.9(5) . . ?
Cl1 C120 Cl1A 37.2(3) . . ?
Cl2 C120 Cl1A 106.7(4) . . ?
Cl3 C121 Cl4 112.9(4) . . ?
Cl7A C122 Cl6 118.7(10) . . ?
Cl7A C122 Cl7 25.8(8) . . ?
Cl6 C122 Cl7 112.2(4) . . ?
Cl5 C123 Cl8 113.8(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
Fe2 O8 2.042(3) . ?
Fe2 O2 2.052(2) . ?
Fe2 O6 2.064(3) . ?
Fe2 N4 2.122(3) . ?
Fe2 O4 2.126(3) . ?
Fe2 Fe1 2.7254(10) . ?
Fe1 O5 2.066(2) . ?
Fe1 O3 2.074(3) . ?
Fe1 O1 2.084(3) . ?
Fe1 N1 2.138(3) . ?
Fe1 O7 2.162(3) . ?
O1 C100 1.258(4) . ?
O2 C100 1.264(4) . ?
O3 C95 1.270(4) . ?
O4 C95 1.245(4) . ?
O5 C104 1.260(4) . ?
O6 C104 1.258(4) . ?
O7 C102 1.248(4) . ?
O8 C102 1.267(4) . ?
O9 S1 1.432(3) . ?
O10 S1 1.422(3) . ?
O11 S2 1.433(4) . ?
O12 S2 1.425(4) . ?
N3 C24 1.413(6) . ?
N3 C105 1.456(6) . ?
N3 C110 1.473(6) . ?
N2 C88 1.466(5) . ?
N2 C39 1.468(5) . ?
N2 S1 1.641(3) . ?
N1 C71 1.472(5) . ?
N1 C63 1.481(5) . ?
N6 C14 1.419(7) . ?
N6 C106 1.436(7) . ?
N6 C107 1.447(7) . ?
N5 C41 1.458(5) . ?
N5 C68 1.462(5) . ?
N5 S2 1.646(3) . ?
N4 C61 1.459(5) . ?
N4 C25 1.482(5) . ?
S1 C81 1.774(5) . ?
S2 C53 1.776(5) . ?
C1 C4 1.377(6) . ?
C1 C51 1.394(6) . ?
C2 C37 1.376(7) . ?
C2 C5 1.379(7) . ?
C2 C114 1.518(6) . ?
C3 C24 1.369(6) . ?
C3 C15 1.396(7) . ?
C4 C18 1.376(6) . ?
C5 C16 1.393(7) . ?
C6 C90 1.350(7) . ?
C6 C50 1.446(6) . ?
C7 C34 1.518(6) . ?
C8 C40 1.374(6) . ?
C8 C11 1.386(7) . ?
C9 C109 1.365(7) . ?
C9 C11 1.366(7) . ?
C9 C116 1.511(7) . ?
C10 C17 1.380(6) . ?
C10 C49 1.387(6) . ?
C12 C15 1.358(7) . ?
C12 C72 1.423(6) . ?
C13 C30 1.382(6) . ?
C13 C42 1.384(6) . ?
C13 C115 1.519(6) . ?
C14 C89 1.381(7) . ?
C14 C55 1.408(7) . ?
C16 C84 1.381(6) . ?
C17 C58 1.399(6) . ?
C18 C77 1.400(6) . ?
C19 C45 1.382(6) . ?
C19 C20 1.384(6) . ?
C20 C28 1.381(6) . ?
C21 C70 1.379(6) . ?
C21 C65 1.388(5) . ?
C22 C36 1.356(6) . ?
C22 C26 1.390(6) . ?
C23 C86 1.503(6) . ?
C24 C69 1.436(6) . ?
C25 C68 1.497(5) . ?
C26 C81 1.378(6) . ?
C27 C32 1.377(6) . ?
C27 C58 1.392(6) . ?
C28 C31 1.385(7) . ?
C28 C113 1.508(6) . ?
C29 C31 1.387(6) . ?
C29 C45 1.396(6) . ?
C30 C38 1.382(6) . ?
C32 C49 1.389(6) . ?
C33 C59 1.384(6) . ?
C33 C35 1.389(6) . ?
C34 C54 1.381(6) . ?
C34 C76 1.382(6) . ?
C35 C48 1.387(6) . ?
C35 C108 1.505(6) . ?
C36 C69 1.421(6) . ?
C37 C60 1.377(6) . ?
C38 C92 1.388(5) . ?
C39 C71 1.515(5) . ?
C40 C112 1.376(6) . ?
C40 C77 1.491(6) . ?
C41 C61 1.517(6) . ?
C42 C46 1.381(6) . ?
C43 C48 1.387(6) . ?
C43 C80 1.390(5) . ?
C44 C53 1.382(7) . ?
C44 C94 1.399(7) . ?
C45 C65 1.493(6) . ?
C46 C92 1.386(6) . ?
C47 C54 1.382(6) . ?
C47 C96 1.395(5) . ?
C49 C111 1.519(6) . ?
C50 C55 1.405(7) . ?
C50 C53 1.418(7) . ?
C51 C82 1.402(5) . ?
C51 C58 1.492(6) . ?
C52 C70 1.380(6) . ?
C52 C91 1.394(5) . ?
C55 C93 1.442(6) . ?
C56 C73 1.381(6) . ?
C56 C86 1.392(6) . ?
C57 C62 1.374(6) . ?
C57 C75 1.375(6) . ?
C59 C80 1.386(5) . ?
C60 C84 1.382(5) . ?
C62 C79 1.390(5) . ?
C63 C88 1.511(5) . ?
C64 C74 1.381(6) . ?
C64 C103 1.397(5) . ?
C65 C99 1.412(5) . ?
C66 C87 1.380(5) . ?
C66 C73 1.402(5) . ?
C66 C91 1.492(5) . ?
C67 C96 1.382(5) . ?
C67 C76 1.384(5) . ?
C69 C72 1.421(6) . ?
C72 C81 1.426(6) . ?
C74 C78 1.380(6) . ?
C75 C97 1.389(5) . ?
C77 C82 1.403(6) . ?
C78 C85 1.390(5) . ?
C79 C101 1.419(5) . ?
C79 C84 1.494(5) . ?
C80 C97 1.495(6) . ?
C82 C95 1.511(5) . ?
C83 C87 1.388(5) . ?
C83 C86 1.393(5) . ?
C85 C98 1.402(5) . ?
C85 C92 1.499(6) . ?
C89 C90 1.397(7) . ?
C91 C99 1.409(5) . ?
C93 C94 1.332(7) . ?
C96 C103 1.495(5) . ?
C97 C101 1.409(5) . ?
C98 C103 1.414(5) . ?
C98 C104 1.511(5) . ?
C99 C100 1.511(5) . ?
C101 C102 1.510(5) . ?
C112 C109 1.383(7) . ?
C120 Cl1 1.573(9) . ?
C120 Cl2 1.743(9) . ?
C120 Cl1A 1.828(9) . ?
C121 Cl3 1.707(6) . ?
C121 Cl4 1.736(6) . ?
C122 Cl7A 1.478(18) . ?
C122 Cl6 1.710(8) . ?
C122 Cl7 1.741(7) . ?
C123 Cl5 1.708(9) . ?
C123 Cl8 1.723(7) . ?
