#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023564.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_7023564
loop_
_publ_author_name
'Shiga, Takuya'
'Noguchi, Mao'
'Sato, Hiroki'
'Matsumoto, Takuto'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Triple-stranded ferric helices: a π-π interaction-driven structural
 hierarchy of Fe5, Fe7, and Fe17 clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16185
_journal_page_last               16193
_journal_paper_doi               10.1039/c3dt51480c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C126 H101 Fe7 N42 O12, 4(B F4), 8.5(C H4 O), 8(H2 O)'
_chemical_formula_sum            'C134.5 H153 B4 F16 Fe7 N42 O28.5'
_chemical_formula_weight         3552.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   18.690(2)
_cell_length_b                   26.157(3)
_cell_length_c                   32.885(4)
_cell_measurement_temperature    100(2)
_cell_volume                     16077(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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73648
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.283
_diffrn_reflns_theta_min         0.619
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2155
_refine_ls_number_reflns         23122
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.790
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18626
_reflns_number_total             23122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51480c.txt
_cod_data_source_block           '[Fe7]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C134.50 H153 B4 F16 Fe7 N42 O28.50'
_cod_database_code               7023564
#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   0.740
_shelx_estimated_absorpt_t_max   0.847
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14887(8) 0.32543(5) 0.27234(4) 0.0362(4) Uani 1 1 d . . . . .
Fe2 Fe 0.13251(8) 0.14133(5) 0.24285(5) 0.0406(4) Uani 1 1 d . . . . .
Fe3 Fe 0.34681(8) 0.20270(6) 0.30589(4) 0.0400(4) Uani 1 1 d . . . . .
Fe4 Fe 0.26656(8) 0.24246(5) 0.20533(5) 0.0377(4) Uani 1 1 d . . . . .
Fe5 Fe 0.15069(8) 0.21084(5) 0.34280(4) 0.0371(4) Uani 1 1 d . . . . .
Fe6 Fe 0.37878(8) 0.28466(6) 0.06467(4) 0.0393(4) Uani 1 1 d . . . . .
Fe7 Fe 0.03217(9) 0.18951(6) 0.48397(5) 0.0481(4) Uani 1 1 d . . . . .
N1 N 0.1239(5) 0.3866(3) 0.3168(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.2401(4) 0.3698(3) 0.2754(3) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.3058(5) 0.3665(3) 0.2577(3) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.4290(4) 0.3758(3) 0.2217(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.4319(5) 0.3215(3) 0.1526(3) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.4428(5) 0.2959(3) 0.1183(2) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.4882(5) 0.2620(4) 0.0468(3) 0.049(2) Uani 1 1 d . . . . .
N8 N 0.0197(5) 0.1134(4) 0.2537(3) 0.051(2) Uani 1 1 d . . . . .
N9 N 0.0661(4) 0.1822(3) 0.2014(3) 0.040(2) Uani 1 1 d . . . . .
N10 N 0.0774(5) 0.2199(3) 0.1740(3) 0.040(2) Uani 1 1 d . . . . .
N11 N 0.0850(4) 0.2941(3) 0.1211(3) 0.040(2) Uani 1 1 d . . . . .
N12 N 0.2186(4) 0.3091(3) 0.0965(3) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.2844(5) 0.3242(4) 0.0827(3) 0.046(2) Uani 1 1 d . . . . .
N14 N 0.3946(6) 0.3627(4) 0.0412(3) 0.059(3) Uani 1 1 d . . . . .
N15 N 0.3862(7) 0.1423(4) 0.3490(3) 0.072(3) Uani 1 1 d . U . . .
N16 N 0.3700(5) 0.1370(3) 0.2693(3) 0.044(2) Uani 1 1 d . . . . .
N17 N 0.3688(5) 0.1256(3) 0.2302(3) 0.046(2) Uani 1 1 d . . . . .
N18 N 0.3735(5) 0.0949(3) 0.1539(3) 0.051(2) Uani 1 1 d . . . . .
N19 N 0.3553(5) 0.1726(3) 0.1035(3) 0.050(2) Uani 1 1 d . . . . .
N20 N 0.3441(5) 0.2071(3) 0.0734(3) 0.043(2) Uani 1 1 d . . . . .
N21 N 0.3366(5) 0.2601(4) 0.0040(3) 0.049(2) Uani 1 1 d . . . . .
N22 N 0.1039(5) 0.3748(3) 0.2240(2) 0.040(2) Uani 1 1 d . . . . .
N23 N 0.0407(5) 0.3067(3) 0.2683(3) 0.045(2) Uani 1 1 d . . . . .
N24 N -0.0004(5) 0.2744(4) 0.2888(3) 0.045(2) Uani 1 1 d . . . . .
N25 N -0.0954(5) 0.2181(4) 0.3261(3) 0.053(2) Uani 1 1 d . . . . .
N26 N -0.0433(5) 0.1849(4) 0.3967(3) 0.052(2) Uani 1 1 d . . . . .
N27 N -0.0232(5) 0.1622(4) 0.4310(3) 0.048(2) Uani 1 1 d . . . . .
N28 N -0.0209(5) 0.1196(4) 0.5048(3) 0.049(2) Uani 1 1 d . U . . .
N29 N 0.1656(5) 0.0802(4) 0.1998(3) 0.050(2) Uani 1 1 d . . . . .
N30 N 0.1779(5) 0.0831(3) 0.2794(3) 0.044(2) Uani 1 1 d . . . . .
N31 N 0.1904(5) 0.0760(3) 0.3198(3) 0.047(2) Uani 1 1 d . . . . .
N32 N 0.2190(5) 0.0530(4) 0.3954(3) 0.051(2) Uani 1 1 d . . . . .
N33 N 0.1548(5) 0.1201(4) 0.4458(3) 0.050(2) Uani 1 1 d . . . . .
N34 N 0.1309(5) 0.1514(4) 0.4750(3) 0.050(2) Uani 1 1 d . . . . .
N35 N 0.0899(6) 0.1984(4) 0.5415(3) 0.061(3) Uani 1 1 d . . . . .
N36 N 0.4523(4) 0.2392(4) 0.2942(3) 0.044(2) Uani 1 1 d . . . . .
N37 N 0.3531(5) 0.2668(3) 0.3460(2) 0.043(2) Uani 1 1 d . . . . .
N38 N 0.3055(5) 0.2911(4) 0.3703(3) 0.045(2) Uani 1 1 d . . . . .
N39 N 0.2230(5) 0.3433(4) 0.4197(3) 0.048(2) Uani 1 1 d . . . . .
N40 N 0.1147(5) 0.2858(4) 0.4473(3) 0.046(2) Uani 1 1 d . . . . .
N41 N 0.0557(5) 0.2633(3) 0.4614(3) 0.046(2) Uani 1 1 d . . . . .
N42 N -0.0594(6) 0.2356(4) 0.5039(3) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.0646(7) 0.3918(5) 0.3373(3) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.0293 0.3659 0.3347 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0501(8) 0.4323(7) 0.3623(4) 0.073(4) Uani 1 1 d . . . . .
H2 H 0.0052 0.4350 0.3758 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1012(9) 0.4681(7) 0.3674(4) 0.080(5) Uani 1 1 d . . . . .
H3 H 0.0933 0.4964 0.3849 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1655(7) 0.4630(5) 0.3466(4) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.2015 0.4884 0.3496 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1773(7) 0.4225(4) 0.3222(3) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.2418(6) 0.4108(4) 0.2992(3) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.3097(7) 0.4335(4) 0.2983(3) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.3259 0.4623 0.3133 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3481(6) 0.4040(4) 0.2704(3) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.4207(6) 0.4052(4) 0.2546(3) 0.043(3) Uani 1 1 d . . . . .
C10 C 0.4778(6) 0.4333(4) 0.2716(3) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.4713 0.4538 0.2952 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5435(7) 0.4300(5) 0.2527(4) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.5833 0.4482 0.2633 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5514(7) 0.4004(5) 0.2184(4) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.5963 0.3985 0.2049 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4924(6) 0.3731(4) 0.2036(3) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.4944(6) 0.3406(4) 0.1675(3) 0.042(3) Uani 1 1 d . . . . .
C15 C 0.5473(6) 0.3256(4) 0.1416(3) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.5971 0.3321 0.1442 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5133(5) 0.2987(4) 0.1105(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5383(6) 0.2747(4) 0.0735(3) 0.047(3) Uani 1 1 d . . . . .
C18 C 0.6103(7) 0.2623(6) 0.0673(4) 0.067(4) Uani 1 1 d . . . . .
H18 H 0.6454 0.2696 0.0874 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6285(7) 0.2389(7) 0.0312(4) 0.091(6) Uani 1 1 d . . . . .
H19 H 0.6772 0.2308 0.0260 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5803(7) 0.2277(7) 0.0041(5) 0.085(5) Uani 1 1 d . . . . .
H20 H 0.5936 0.2123 -0.0209 0.102 Uiso 1 1 calc R U . . .
C21 C 0.5085(7) 0.2387(6) 0.0123(4) 0.063(4) Uani 1 1 d . . . . .
H21 H 0.4731 0.2295 -0.0071 0.076 Uiso 1 1 calc R U . . .
C22 C -0.0005(7) 0.0790(5) 0.2809(4) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.0351 0.0610 0.2956 0.067 Uiso 1 1 calc R U . . .
C23 C -0.0722(9) 0.0682(6) 0.2886(5) 0.079(5) Uani 1 1 d . . . . .
H23 H -0.0847 0.0434 0.3085 0.095 Uiso 1 1 calc R U . . .
C24 C -0.1245(8) 0.0934(5) 0.2678(5) 0.073(4) Uani 1 1 d . . . . .
H24 H -0.1735 0.0858 0.2725 0.088 Uiso 1 1 calc R U . . .
C25 C -0.1042(7) 0.1312(5) 0.2389(4) 0.065(4) Uani 1 1 d . . . . .
H25 H -0.1388 0.1501 0.2240 0.078 Uiso 1 1 calc R U . . .
C26 C -0.0314(6) 0.1393(4) 0.2336(4) 0.049(3) Uani 1 1 d . . . . .
C27 C -0.0039(6) 0.1776(4) 0.2048(3) 0.047(3) Uani 1 1 d . . . . .
C28 C -0.0396(6) 0.2141(4) 0.1796(3) 0.046(3) Uani 1 1 d . . . . .
H28 H -0.0896 0.2198 0.1768 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0151(6) 0.2389(4) 0.1604(3) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.0181(6) 0.2821(4) 0.1320(3) 0.043(3) Uani 1 1 d . . . . .
C31 C -0.0419(6) 0.3072(5) 0.1176(4) 0.050(3) Uani 1 1 d . . . . .
H31 H -0.0886 0.2966 0.1254 0.060 Uiso 1 1 calc R U . . .
C32 C -0.0320(6) 0.3484(4) 0.0915(4) 0.048(3) Uani 1 1 d . . . . .
H32 H -0.0717 0.3672 0.0816 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0374(6) 0.3614(4) 0.0803(3) 0.042(3) Uani 1 1 d . . . . .
H33 H 0.0457 0.3890 0.0622 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0931(6) 0.3344(4) 0.0955(3) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.1689(6) 0.3442(4) 0.0850(3) 0.044(3) Uani 1 1 d . . . . .
C36 C 0.2010(6) 0.3818(4) 0.0625(4) 0.050(3) Uani 1 1 d . . . . .
H36 H 0.1787 0.4103 0.0499 0.059 Uiso 1 1 calc R U . . .
C37 C 0.2735(6) 0.3692(4) 0.0622(3) 0.047(3) Uani 1 1 d . . . . .
C38 C 0.3352(7) 0.3913(5) 0.0428(4) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.3366(9) 0.4419(6) 0.0270(6) 0.094(6) Uani 1 1 d . . . . .
H39 H 0.2957 0.4631 0.0301 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3935(11) 0.4601(6) 0.0081(7) 0.113(7) Uani 1 1 d . . . . .
H40 H 0.3924 0.4922 -0.0055 0.136 Uiso 1 1 calc R U . . .
C41 C 0.4552(9) 0.4301(6) 0.0091(7) 0.105(7) Uani 1 1 d . . . . .
H41 H 0.4987 0.4434 -0.0015 0.126 Uiso 1 1 calc R U . . .
C42 C 0.4539(7) 0.3822(6) 0.0249(5) 0.075(4) Uani 1 1 d . . . . .
H42 H 0.4962 0.3621 0.0243 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3883(14) 0.1466(7) 0.3880(5) 0.126(8) Uani 1 1 d . U . . .
H43 H 0.3727 0.1779 0.3996 0.152 Uiso 1 1 calc R U . . .
C44 C 0.4125(19) 0.1073(9) 0.4153(7) 0.174(11) Uani 1 1 d . U . . .
H44 H 0.4170 0.1123 0.4438 0.208 Uiso 1 1 calc R U . . .
C45 C 0.4290(15) 0.0601(8) 0.3956(6) 0.143(9) Uani 1 1 d . U . . .
H45 H 0.4429 0.0313 0.4112 0.172 Uiso 1 1 calc R U . . .
C46 C 0.4247(11) 0.0566(7) 0.3541(5) 0.101(6) Uani 1 1 d . U . . .
H46 H 0.4377 0.0257 0.3408 0.122 Uiso 1 1 calc R U . . .
C47 C 0.4020(8) 0.0971(5) 0.3322(4) 0.066(4) Uani 1 1 d . U . . .
C48 C 0.3936(6) 0.0954(4) 0.2892(4) 0.051(3) Uani 1 1 d . . . . .
C49 C 0.4068(6) 0.0562(4) 0.2593(4) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.4246 0.0228 0.2643 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3892(6) 0.0758(4) 0.2235(4) 0.049(3) Uani 1 1 d . . . . .
C51 C 0.3919(6) 0.0588(4) 0.1819(4) 0.051(3) Uani 1 1 d . . . . .
C52 C 0.4080(7) 0.0086(5) 0.1700(5) 0.067(4) Uani 1 1 d . . . . .
H52 H 0.4216 -0.0160 0.1897 0.080 Uiso 1 1 calc R U . . .
C53 C 0.4041(9) -0.0043(6) 0.1312(6) 0.087(5) Uani 1 1 d . . . . .
H53 H 0.4134 -0.0384 0.1229 0.104 Uiso 1 1 calc R U . . .
C54 C 0.3862(8) 0.0332(5) 0.1026(5) 0.070(4) Uani 1 1 d . . . . .
H54 H 0.3845 0.0249 0.0745 0.084 Uiso 1 1 calc R U . . .
C55 C 0.3711(7) 0.0817(5) 0.1152(4) 0.059(3) Uani 1 1 d . . . . .
C56 C 0.3563(6) 0.1246(4) 0.0884(3) 0.049(3) Uani 1 1 d . . . . .
C57 C 0.3462(7) 0.1277(5) 0.0470(4) 0.058(3) Uani 1 1 d . . . . .
H57 H 0.3449 0.1004 0.0279 0.070 Uiso 1 1 calc R U . . .
C58 C 0.3380(6) 0.1810(5) 0.0390(3) 0.047(3) Uani 1 1 d . . . . .
C59 C 0.3269(6) 0.2090(5) 0.0023(3) 0.051(3) Uani 1 1 d . . . . .
C60 C 0.3087(7) 0.1855(6) -0.0344(4) 0.067(4) Uani 1 1 d . . . . .
H60 H 0.3027 0.1494 -0.0357 0.081 Uiso 1 1 calc R U . . .
C61 C 0.2993(7) 0.2153(9) -0.0692(4) 0.082(5) Uani 1 1 d . . . . .
H61 H 0.2859 0.2002 -0.0943 0.098 Uiso 1 1 calc R U . . .
C62 C 0.3096(7) 0.2658(7) -0.0663(4) 0.071(4) Uani 1 1 d . . . . .
H62 H 0.3044 0.2866 -0.0898 0.085 Uiso 1 1 calc R U . . .
C63 C 0.3281(6) 0.2882(6) -0.0290(4) 0.063(4) Uani 1 1 d . . . . .
H63 H 0.3346 0.3242 -0.0275 0.076 Uiso 1 1 calc R U . . .
C64 C 0.1431(8) 0.4081(4) 0.2017(4) 0.057(3) Uani 1 1 d . . . . .
H64 H 0.1927 0.4116 0.2073 0.068 Uiso 1 1 calc R U . . .
C65 C 0.1129(8) 0.4370(5) 0.1709(4) 0.064(4) Uani 1 1 d . . . . .
H65 H 0.1413 0.4596 0.1551 0.076 Uiso 1 1 calc R U . . .
C66 C 0.0397(8) 0.4322(5) 0.1638(4) 0.060(4) Uani 1 1 d . . . . .
H66 H 0.0173 0.4527 0.1436 0.072 Uiso 1 1 calc R U . . .
C67 C -0.0003(8) 0.3979(5) 0.1858(4) 0.057(3) Uani 1 1 d . . . . .
H67 H -0.0499 0.3933 0.1806 0.069 Uiso 1 1 calc R U . . .
C68 C 0.0353(6) 0.3693(4) 0.2170(3) 0.042(3) Uani 1 1 d . . . . .
C69 C 0.0003(6) 0.3315(4) 0.2413(3) 0.045(3) Uani 1 1 d . . . . .
C70 C -0.0710(6) 0.3129(5) 0.2445(4) 0.055(3) Uani 1 1 d . . . . .
H70 H -0.1114 0.3231 0.2290 0.065 Uiso 1 1 calc R U . . .
C71 C -0.0685(6) 0.2771(5) 0.2747(3) 0.048(3) Uani 1 1 d . . . . .
C72 C -0.1223(6) 0.2435(5) 0.2947(4) 0.054(3) Uani 1 1 d . . . . .
C73 C -0.1931(7) 0.2379(6) 0.2814(5) 0.072(4) Uani 1 1 d . . . . .
H73 H -0.2104 0.2565 0.2587 0.087 Uiso 1 1 calc R U . . .
C74 C -0.2355(8) 0.2057(6) 0.3017(6) 0.089(5) Uani 1 1 d . . . . .
H74 H -0.2832 0.2003 0.2927 0.107 Uiso 1 1 calc R U . . .
C75 C -0.2106(7) 0.1799(6) 0.3360(4) 0.067(4) Uani 1 1 d . . . . .
H75 H -0.2414 0.1587 0.3516 0.081 Uiso 1 1 calc R U . . .
C76 C -0.1388(7) 0.1864(5) 0.3465(4) 0.060(3) Uani 1 1 d . . . . .
C77 C -0.1062(7) 0.1665(5) 0.3820(4) 0.059(3) Uani 1 1 d . . . . .
C78 C -0.1266(7) 0.1273(5) 0.4103(4) 0.060(3) Uani 1 1 d . . . . .
H78 H -0.1674 0.1057 0.4089 0.072 Uiso 1 1 calc R U . . .
C79 C -0.0739(7) 0.1277(5) 0.4400(4) 0.054(3) Uani 1 1 d . . . . .
C80 C -0.0655(7) 0.0990(5) 0.4789(4) 0.052(3) Uani 1 1 d . U . . .
C81 C -0.1033(7) 0.0545(5) 0.4854(4) 0.063(3) Uani 1 1 d . U . . .
H81 H -0.1350 0.0406 0.4657 0.076 Uiso 1 1 calc R U . . .
C82 C -0.0913(8) 0.0308(5) 0.5241(4) 0.068(4) Uani 1 1 d . U . . .
H82 H -0.1150 -0.0002 0.5308 0.081 Uiso 1 1 calc R U . . .
C83 C -0.0460(8) 0.0529(5) 0.5512(5) 0.062(3) Uani 1 1 d . U . . .
H83 H -0.0388 0.0382 0.5773 0.074 Uiso 1 1 calc R U . . .
C84 C -0.0119(7) 0.0954(5) 0.5406(4) 0.053(3) Uani 1 1 d . U . . .
H84 H 0.0210 0.1096 0.5594 0.064 Uiso 1 1 calc R U . . .
C85 C 0.1584(7) 0.0806(5) 0.1604(4) 0.056(3) Uani 1 1 d . . . . .
H85 H 0.1348 0.1093 0.1488 0.067 Uiso 1 1 calc R U . . .
C86 C 0.1811(8) 0.0446(6) 0.1348(5) 0.069(4) Uani 1 1 d . . . . .
H86 H 0.1729 0.0474 0.1064 0.083 Uiso 1 1 calc R U . . .
C87 C 0.2166(8) 0.0035(7) 0.1509(5) 0.079(5) Uani 1 1 d . . . . .
H87 H 0.2335 -0.0234 0.1340 0.095 Uiso 1 1 calc R U . . .
C88 C 0.2272(7) 0.0025(5) 0.1938(4) 0.067(4) Uani 1 1 d . . . . .
H88 H 0.2531 -0.0247 0.2061 0.080 Uiso 1 1 calc R U . . .
C89 C 0.2005(6) 0.0400(4) 0.2163(4) 0.046(3) Uani 1 1 d . . . . .
C90 C 0.2074(6) 0.0432(4) 0.2614(4) 0.046(3) Uani 1 1 d . . . . .
C91 C 0.2379(6) 0.0100(4) 0.2894(4) 0.049(3) Uani 1 1 d . . . . .
H91 H 0.2609 -0.0218 0.2842 0.058 Uiso 1 1 calc R U . . .
C92 C 0.2272(6) 0.0335(4) 0.3261(4) 0.047(3) Uani 1 1 d . . . . .
C93 C 0.2449(7) 0.0200(5) 0.3692(4) 0.054(3) Uani 1 1 d . . . . .
C94 C 0.2842(9) -0.0214(6) 0.3801(5) 0.083(5) Uani 1 1 d . . . . .
H94 H 0.2993 -0.0459 0.3606 0.100 Uiso 1 1 calc R U . . .
C95 C 0.3017(11) -0.0266(7) 0.4212(5) 0.099(6) Uani 1 1 d . . . . .
H95 H 0.3316 -0.0540 0.4297 0.118 Uiso 1 1 calc R U . . .
C96 C 0.2770(9) 0.0061(6) 0.4483(5) 0.084(5) Uani 1 1 d . . . . .
H96 H 0.2879 0.0021 0.4764 0.100 Uiso 1 1 calc R U . . .
C97 C 0.2339(8) 0.0472(5) 0.4347(5) 0.064(4) Uani 1 1 d . . . . .
C98 C 0.2018(7) 0.0854(5) 0.4617(4) 0.056(3) Uani 1 1 d . . . . .
C99 C 0.2078(7) 0.0962(5) 0.5027(4) 0.055(3) Uani 1 1 d . . . . .
H99 H 0.2365 0.0790 0.5222 0.066 Uiso 1 1 calc R U . . .
C100 C 0.1630(7) 0.1376(5) 0.5093(4) 0.056(3) Uani 1 1 d . . . . .
C101 C 0.1460(8) 0.1679(5) 0.5455(3) 0.056(3) Uani 1 1 d . . . . .
C102 C 0.1858(9) 0.1688(7) 0.5810(5) 0.082(5) Uani 1 1 d . . . . .
H102 H 0.2267 0.1475 0.5833 0.099 Uiso 1 1 calc R U . . .
C103 C 0.1680(12) 0.1991(7) 0.6120(5) 0.096(6) Uani 1 1 d . . . . .
H103 H 0.1946 0.1985 0.6367 0.116 Uiso 1 1 calc R U . . .
C104 C 0.1097(12) 0.2315(7) 0.6073(5) 0.092(5) Uani 1 1 d . . . . .
H104 H 0.0971 0.2546 0.6285 0.111 Uiso 1 1 calc R U . . .
C105 C 0.0711(9) 0.2301(6) 0.5729(4) 0.073(4) Uani 1 1 d . . . . .
H105 H 0.0302 0.2514 0.5702 0.088 Uiso 1 1 calc R U . . .
C106 C 0.5013(7) 0.2236(6) 0.2679(4) 0.062(3) Uani 1 1 d . . . . .
H106 H 0.4931 0.1921 0.2543 0.075 Uiso 1 1 calc R U . . .
C107 C 0.5631(6) 0.2495(5) 0.2589(4) 0.056(3) Uani 1 1 d . . . . .
H107 H 0.5960 0.2373 0.2391 0.067 Uiso 1 1 calc R U . . .
C108 C 0.5750(6) 0.2946(5) 0.2802(4) 0.063(4) Uani 1 1 d . . . . .
H108 H 0.6178 0.3133 0.2755 0.075 Uiso 1 1 calc R U . . .
C109 C 0.5260(6) 0.3126(5) 0.3077(4) 0.053(3) Uani 1 1 d . . . . .
H109 H 0.5341 0.3436 0.3220 0.063 Uiso 1 1 calc R U . . .
C110 C 0.4653(6) 0.2848(5) 0.3138(3) 0.046(3) Uani 1 1 d . . . . .
C111 C 0.4071(6) 0.3005(4) 0.3414(3) 0.045(3) Uani 1 1 d . . . . .
C112 C 0.3937(6) 0.3454(4) 0.3633(3) 0.043(3) Uani 1 1 d . . . . .
H112 H 0.4237 0.3745 0.3655 0.051 Uiso 1 1 calc R U . . .
C113 C 0.3270(5) 0.3382(4) 0.3810(3) 0.039(3) Uani 1 1 d . . . . .
C114 C 0.2799(6) 0.3691(4) 0.4057(3) 0.042(3) Uani 1 1 d . . . . .
C115 C 0.2899(7) 0.4208(5) 0.4124(4) 0.052(3) Uani 1 1 d . . . . .
H115 H 0.3299 0.4381 0.4012 0.063 Uiso 1 1 calc R U . . .
C116 C 0.2404(7) 0.4468(5) 0.4360(4) 0.059(3) Uani 1 1 d . . . . .
H116 H 0.2468 0.4820 0.4418 0.071 Uiso 1 1 calc R U . . .
C117 C 0.1806(7) 0.4204(5) 0.4511(4) 0.056(3) Uani 1 1 d . . . . .
H117 H 0.1456 0.4373 0.4672 0.067 Uiso 1 1 calc R U . . .
C118 C 0.1742(7) 0.3682(4) 0.4415(3) 0.047(3) Uani 1 1 d . . . . .
C119 C 0.1135(6) 0.3377(4) 0.4536(3) 0.044(3) Uani 1 1 d . . . . .
C120 C 0.0483(7) 0.3478(4) 0.4730(3) 0.046(3) Uani 1 1 d . . . . .
H120 H 0.0310 0.3801 0.4817 0.056 Uiso 1 1 calc R U . . .
C121 C 0.0147(7) 0.3013(5) 0.4771(3) 0.055(3) Uani 1 1 d . . . . .
C122 C -0.0541(7) 0.2861(5) 0.4960(3) 0.052(3) Uani 1 1 d . . . . .
C123 C -0.1094(7) 0.3197(5) 0.5019(4) 0.060(3) Uani 1 1 d . . . . .
H123 H -0.1059 0.3545 0.4941 0.072 Uiso 1 1 calc R U . . .
C124 C -0.1698(7) 0.3006(6) 0.5197(4) 0.067(4) Uani 1 1 d . . . . .
H124 H -0.2085 0.3230 0.5252 0.080 Uiso 1 1 calc R U . . .
C125 C -0.1760(7) 0.2517(6) 0.5295(4) 0.069(4) Uani 1 1 d . . . . .
H125 H -0.2181 0.2393 0.5423 0.082 Uiso 1 1 calc R U . . .
C126 C -0.1198(7) 0.2188(5) 0.5206(4) 0.059(3) Uani 1 1 d . . . . .
H126 H -0.1246 0.1834 0.5267 0.071 Uiso 1 1 calc R U . . .
O1 O 0.1864(3) 0.2814(2) 0.23055(17) 0.0264(13) Uani 1 1 d . . . . .
O2 O 0.1687(3) 0.2789(2) 0.31644(17) 0.0250(14) Uani 1 1 d . . . . .
O3 O 0.2200(3) 0.1817(2) 0.22280(18) 0.0251(13) Uani 1 1 d . . . . .
O4 O 0.1146(3) 0.1887(2) 0.29159(18) 0.0284(14) Uani 1 1 d . . . . .
O5 O 0.3117(3) 0.2464(2) 0.25674(17) 0.0233(13) Uani 1 1 d . . . . .
O6 O 0.2448(3) 0.1905(2) 0.32548(18) 0.0271(14) Uani 1 1 d . . . . .
O7 O 0.3043(3) 0.3063(2) 0.19155(17) 0.0254(13) Uani 1 1 d . . . . .
O8 O 0.2156(3) 0.2391(2) 0.15658(18) 0.0254(13) Uani 1 1 d . . . . .
O9 O 0.3430(3) 0.2071(2) 0.18216(18) 0.0262(13) Uani 1 1 d . . . . .
O10 O 0.0597(3) 0.2377(2) 0.35760(17) 0.0245(13) Uani 1 1 d . . . . .
O11 O 0.1285(3) 0.1465(2) 0.36717(18) 0.0289(14) Uani 1 1 d . . . . .
O12 O 0.1919(3) 0.2344(2) 0.39223(18) 0.0266(14) Uani 1 1 d . . . . .
B1 B 0.6145(7) 0.4498(4) 0.3682(4) 0.055(4) Uani 1 1 d D . . . .
F11 F 0.6591(8) 0.4363(6) 0.3388(3) 0.178(7) Uani 1 1 d D . . . .
F12 F 0.5891(5) 0.4962(3) 0.3573(3) 0.092(3) Uani 1 1 d D . . . .
F13 F 0.5618(7) 0.4153(4) 0.3695(3) 0.122(4) Uani 1 1 d D . . . .
F14 F 0.6453(7) 0.4526(4) 0.4047(3) 0.109(3) Uani 1 1 d D . . . .
B2 B 0.6162(9) 0.1000(6) 0.2814(7) 0.180(8) Uani 1 1 d D U . . .
F21 F 0.5924(7) 0.0584(4) 0.3005(4) 0.136(4) Uani 1 1 d D U . . .
F22 F 0.5702(9) 0.1112(8) 0.2511(6) 0.215(7) Uani 1 1 d D U . . .
F23 F 0.6098(11) 0.1410(5) 0.3041(8) 0.268(10) Uani 1 1 d D U . . .
F24 F 0.6852(7) 0.0976(5) 0.2740(8) 0.265(11) Uani 1 1 d D U . . .
B3 B 0.7364 0.2939 0.1794 0.101(4) Uani 0.5 1 d D U P . .
F31 F 0.7220 0.3300 0.1521 0.107(4) Uani 0.5 1 d D U P . .
F32 F 0.6965 0.2617 0.1606 0.116(4) Uani 0.5 1 d D U P . .
F33 F 0.7143 0.3078 0.2107 0.108(4) Uani 0.5 1 d D U P . .
F34 F 0.8032 0.2788 0.1754 0.097(4) Uani 0.5 1 d D U P . .
B5 B 0.8305(14) 0.4687(8) 0.0526(7) 0.141(6) Uani 0.517(13) 1 d D U P A 1
F51 F 0.8960(10) 0.4829(7) 0.0572(7) 0.140(6) Uani 0.517(13) 1 d D U P A 1
F52 F 0.8017(12) 0.5019(6) 0.0812(6) 0.137(6) Uani 0.517(13) 1 d D U P A 1
F53 F 0.8257(13) 0.4226(6) 0.0658(7) 0.143(6) Uani 0.517(13) 1 d D U P A 1
F54 F 0.8111(13) 0.4803(7) 0.0156(5) 0.144(6) Uani 0.517(13) 1 d D U P A 1
B6 B 0.8964(15) 0.4747(8) 0.0535(7) 0.151(7) Uani 0.483(13) 1 d D U P A 2
F61 F 0.9276(14) 0.4718(7) 0.0917(6) 0.152(7) Uani 0.483(13) 1 d D U P A 2
F62 F 0.9079(14) 0.5229(6) 0.0405(6) 0.154(7) Uani 0.483(13) 1 d D U P A 2
F63 F 0.8338(12) 0.4685(7) 0.0655(7) 0.154(7) Uani 0.483(13) 1 d D U P A 2
F64 F 0.9201(14) 0.4394(6) 0.0295(6) 0.150(7) Uani 0.483(13) 1 d D U P A 2
C1S C 0.634(3) 0.143(2) 0.378(3) 0.48(4) Uani 1 1 d D U . . .
C2S C 0.8797(12) 0.3771(11) 0.3807(10) 0.159(11) Uani 1 1 d . U . . .
C3S C 0.731(2) 0.1988(16) 0.4578(12) 0.206(17) Uani 1 1 d . . . . .
C4S C 0.650(2) 0.4107(13) 0.0657(16) 0.218(17) Uani 1 1 d . . . . .
C5S C 0.5630(15) 0.1237(6) 0.1640(8) 0.144(10) Uani 1 1 d . . . . .
C6S C 0.1465(13) 0.1713(11) 0.0691(8) 0.147(9) Uani 1 1 d . . . . .
C7S C 0.9366(18) 0.1184(15) 0.1005(10) 0.186(14) Uani 1 1 d . . . . .
C8S C 0.0000 0.0000 0.1360(8) 0.105(9) Uani 1 2 d S TU P . .
C9S C 0.346(3) 0.4807(17) 0.1738(15) 0.33(3) Uani 1 1 d D U . . .
O1S O 0.5697(13) 0.1275(12) 0.4000(19) 0.46(3) Uani 1 1 d D U . . .
O2S O 0.8953(14) 0.3258(11) 0.3878(8) 0.223(11) Uani 1 1 d . U . . .
O3S O 0.7069(15) 0.1564(12) 0.4341(11) 0.246(13) Uani 1 1 d . . . . .
O4S O 0.6764(16) 0.4190(8) 0.0108(12) 0.258(14) Uani 1 1 d . . . . .
O5S O 0.5341(10) 0.1700(7) 0.1545(6) 0.168(7) Uani 1 1 d . . . . .
O6S O 0.1105(12) 0.1311(10) 0.0519(6) 0.211(11) Uani 1 1 d . . . . .
O7S O 1.0056(12) 0.1015(11) 0.1031(7) 0.212(11) Uani 1 1 d . . . . .
O8S O 0.0000 0.0000 0.1780(7) 0.173(11) Uani 1 2 d S TU P . .
O9S O 0.3133(19) 0.4448(16) 0.1442(10) 0.337(19) Uani 1 1 d D U . . .
O1W O 0.570(3) 0.0779(13) 0.0345(8) 0.41(3) Uani 1 1 d . . . . .
O2W O 0.8528(9) 0.4381(6) 0.4478(5) 0.148(6) Uani 1 1 d . . . . .
O3W O 0.725(2) 0.1304(13) 0.1535(13) 0.338(18) Uani 1 1 d . U . . .
O4W O 0.746(2) 0.0904(16) 0.0606(9) 0.324(19) Uani 1 1 d . . . . .
O5W O 0.798(3) 0.3873(14) 0.3178(9) 0.37(3) Uani 1 1 d . . . . .
O6W O 0.819(3) 0.4284(15) 0.1584(17) 0.44(3) Uani 1 1 d . . . . .
O7W O 0.0000 0.0000 0.3875(17) 0.36(3) Uani 1 2 d S TU P . .
O8W O 0.5000 0.5000 0.1261(19) 0.32(3) Uani 1 2 d S T P . .
O9W O 0.919(3) 0.4644(18) 0.2636(14) 0.40(2) Uani 1 1 d . U . . .
F41 F 0.0419(8) 0.4688(4) 0.5200(4) 0.155(5) Uani 1 1 d D U . . .
F42 F 0.0606(12) 0.5434(9) 0.5010(7) 0.132(7) Uani 0.5 1 d D U P . .
F43 F 0.0000 0.5000 0.4578(4) 0.178(8) Uani 1 2 d DS TU P . .
B4 B 0.0086(12) 0.5054(8) 0.4998(5) 0.046(3) Uani 0.5 1 d D U 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
O1 Fe1 O2 95.1(2) . .
O1 Fe1 N2 94.0(3) . .
O2 Fe1 N2 99.2(3) . .
O1 Fe1 N23 99.6(3) . .
O2 Fe1 N23 95.0(3) . .
N2 Fe1 N23 159.4(3) . .
O1 Fe1 N22 88.5(3) . .
O2 Fe1 N22 168.7(3) . .
N2 Fe1 N22 91.2(3) . .
N23 Fe1 N22 73.9(3) . .
O1 Fe1 N1 168.3(3) . .
O2 Fe1 N1 90.0(3) . .
N2 Fe1 N1 74.7(3) . .
N23 Fe1 N1 90.5(4) . .
N22 Fe1 N1 88.5(3) . .
O4 Fe2 O3 94.0(2) . .
O4 Fe2 N30 93.3(3) . .
O3 Fe2 N30 103.5(3) . .
O4 Fe2 N9 95.8(3) . .
O3 Fe2 N9 90.1(3) . .
N30 Fe2 N9 163.1(3) . .
O4 Fe2 N29 167.5(3) . .
O3 Fe2 N29 86.8(3) . .
N30 Fe2 N29 74.5(4) . .
N9 Fe2 N29 96.6(4) . .
O4 Fe2 N8 85.4(3) . .
O3 Fe2 N8 163.6(3) . .
N30 Fe2 N8 92.9(4) . .
N9 Fe2 N8 73.7(3) . .
N29 Fe2 N8 97.3(3) . .
O6 Fe3 O5 92.1(2) . .
O6 Fe3 N37 88.8(3) . .
O5 Fe3 N37 93.8(3) . .
O6 Fe3 N16 104.0(3) . .
O5 Fe3 N16 93.9(3) . .
N37 Fe3 N16 164.9(4) . .
O6 Fe3 N36 162.0(3) . .
O5 Fe3 N36 84.8(3) . .
N37 Fe3 N36 73.8(3) . .
N16 Fe3 N36 93.9(3) . .
O6 Fe3 N15 89.8(4) . .
O5 Fe3 N15 167.8(3) . .
N37 Fe3 N15 98.3(4) . .
N16 Fe3 N15 74.0(4) . .
N36 Fe3 N15 96.9(4) . .
O9 Fe4 O8 91.0(3) . .
O9 Fe4 O7 93.2(3) . .
O8 Fe4 O7 91.5(3) . .
O9 Fe4 O5 92.9(3) . .
O8 Fe4 O5 175.8(3) . .
O7 Fe4 O5 90.0(3) . .
O9 Fe4 O3 93.4(2) . .
O8 Fe4 O3 89.2(3) . .
O7 Fe4 O3 173.4(3) . .
O5 Fe4 O3 88.8(3) . .
O9 Fe4 O1 178.7(3) . .
O8 Fe4 O1 89.9(2) . .
O7 Fe4 O1 85.8(2) . .
O5 Fe4 O1 86.3(2) . .
O3 Fe4 O1 87.6(2) . .
O12 Fe5 O10 91.3(3) . .
O12 Fe5 O4 176.4(3) . .
O10 Fe5 O4 91.3(3) . .
O12 Fe5 O11 90.9(3) . .
O10 Fe5 O11 91.3(3) . .
O4 Fe5 O11 91.5(3) . .
O12 Fe5 O6 88.4(3) . .
O10 Fe5 O6 174.1(3) . .
O4 Fe5 O6 88.7(3) . .
O11 Fe5 O6 94.6(3) . .
O12 Fe5 O2 90.7(2) . .
O10 Fe5 O2 86.2(2) . .
O4 Fe5 O2 87.0(3) . .
O11 Fe5 O2 177.1(3) . .
O6 Fe5 O2 87.9(2) . .
N13 Fe6 N20 99.9(4) . .
N13 Fe6 N6 99.6(3) . .
N20 Fe6 N6 100.8(3) . .
N13 Fe6 N14 76.0(4) . .
N20 Fe6 N14 164.3(4) . .
N6 Fe6 N14 94.9(4) . .
N13 Fe6 N7 166.3(4) . .
N20 Fe6 N7 93.5(4) . .
N6 Fe6 N7 74.9(3) . .
N14 Fe6 N7 91.8(4) . .
N13 Fe6 N21 95.5(4) . .
N20 Fe6 N21 75.1(4) . .
N6 Fe6 N21 164.9(3) . .
N14 Fe6 N21 90.1(4) . .
N7 Fe6 N21 90.7(3) . .
N41 Fe7 N34 101.5(4) . .
N41 Fe7 N27 96.8(4) . .
N34 Fe7 N27 98.7(4) . .
N41 Fe7 N28 165.1(4) . .
N34 Fe7 N28 92.6(4) . .
N27 Fe7 N28 76.0(4) . .
N41 Fe7 N35 96.0(4) . .
N34 Fe7 N35 75.0(4) . .
N27 Fe7 N35 166.6(4) . .
N28 Fe7 N35 92.4(4) . .
N41 Fe7 N42 76.4(4) . .
N34 Fe7 N42 168.5(4) . .
N27 Fe7 N42 92.8(4) . .
N28 Fe7 N42 90.7(4) . .
N35 Fe7 N42 93.9(4) . .
C1 N1 C5 118.4(10) . .
C1 N1 Fe1 126.6(9) . .
C5 N1 Fe1 115.0(7) . .
C6 N2 N3 106.3(8) . .
C6 N2 Fe1 120.1(7) . .
N3 N2 Fe1 133.5(6) . .
C8 N3 N2 110.9(8) . .
C13 N4 C9 119.8(9) . .
N6 N5 C14 111.0(8) . .
N5 N6 C16 106.6(8) . .
N5 N6 Fe6 132.9(7) . .
C16 N6 Fe6 113.3(6) . .
C17 N7 C21 118.3(10) . .
C17 N7 Fe6 114.1(8) . .
C21 N7 Fe6 127.5(8) . .
C22 N8 C26 118.1(10) . .
C22 N8 Fe2 126.4(9) . .
C26 N8 Fe2 114.9(7) . .
C27 N9 N10 106.1(9) . .
C27 N9 Fe2 118.6(7) . .
N10 N9 Fe2 134.5(6) . .
C29 N10 N9 110.9(8) . .
C30 N11 C34 116.9(9) . .
C35 N12 N13 109.1(9) . .
N12 N13 C37 106.0(9) . .
N12 N13 Fe6 134.2(7) . .
C37 N13 Fe6 113.8(7) . .
C42 N14 C38 119.4(12) . .
C42 N14 Fe6 127.4(10) . .
C38 N14 Fe6 113.1(8) . .
C43 N15 C47 118.7(12) . .
C43 N15 Fe3 125.3(11) . .
C47 N15 Fe3 115.6(8) . .
N17 N16 C48 107.5(9) . .
N17 N16 Fe3 136.4(7) . .
C48 N16 Fe3 116.1(8) . .
N16 N17 C50 111.4(10) . .
C55 N18 C51 118.6(10) . .
C56 N19 N20 110.7(9) . .
C58 N20 N19 106.9(9) . .
C58 N20 Fe6 113.5(8) . .
N19 N20 Fe6 132.9(7) . .
C63 N21 C59 120.0(11) . .
C63 N21 Fe6 128.0(9) . .
C59 N21 Fe6 111.6(8) . .
C68 N22 C64 120.4(9) . .
C68 N22 Fe1 115.7(7) . .
C64 N22 Fe1 123.9(8) . .
N24 N23 C69 108.7(9) . .
N24 N23 Fe1 132.7(7) . .
C69 N23 Fe1 118.5(8) . .
N23 N24 C71 109.7(9) . .
C72 N25 C76 118.2(10) . .
N27 N26 C77 112.8(10) . .
N26 N27 C79 106.8(9) . .
N26 N27 Fe7 132.6(8) . .
C79 N27 Fe7 112.6(7) . .
C80 N28 C84 117.0(11) . .
C80 N28 Fe7 115.5(8) . .
C84 N28 Fe7 127.5(9) . .
C85 N29 C89 117.1(10) . .
C85 N29 Fe2 126.8(9) . .
C89 N29 Fe2 115.9(7) . .
C90 N30 N31 104.9(9) . .
C90 N30 Fe2 118.9(8) . .
N31 N30 Fe2 136.0(7) . .
C92 N31 N30 110.7(10) . .
C93 N32 C97 119.0(11) . .
N34 N33 C98 110.4(9) . .
C100 N34 N33 106.9(10) . .
C100 N34 Fe7 113.8(8) . .
N33 N34 Fe7 132.8(8) . .
C101 N35 C105 119.5(12) . .
C101 N35 Fe7 114.4(8) . .
C105 N35 Fe7 126.0(10) . .
C106 N36 C110 116.8(10) . .
C106 N36 Fe3 126.4(9) . .
C110 N36 Fe3 116.5(7) . .
C111 N37 N38 104.7(9) . .
C111 N37 Fe3 118.9(7) . .
N38 N37 Fe3 134.1(7) . .
C113 N38 N37 112.8(9) . .
C118 N39 C114 118.8(10) . .
N41 N40 C119 111.9(9) . .
N40 N41 C121 105.9(9) . .
N40 N41 Fe7 134.3(7) . .
C121 N41 Fe7 114.8(7) . .
C126 N42 C122 117.6(11) . .
C126 N42 Fe7 127.2(9) . .
C122 N42 Fe7 115.1(8) . .
N1 C1 C2 124.2(13) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 118.1(13) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 119.1(13) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.7(14) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 N1 119.5(11) . .
C4 C5 C6 127.6(11) . .
N1 C5 C6 112.9(9) . .
N2 C6 C7 110.6(9) . .
N2 C6 C5 117.1(9) . .
C7 C6 C5 132.2(10) . .
C8 C7 C6 104.2(9) . .
C8 C7 H7 127.9 . .
C6 C7 H7 127.9 . .
N3 C8 C7 108.0(10) . .
N3 C8 C9 117.3(9) . .
C7 C8 C9 134.7(10) . .
N4 C9 C10 122.2(10) . .
N4 C9 C8 112.7(9) . .
C10 C9 C8 125.1(10) . .
C11 C10 C9 117.5(10) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C12 C11 C10 120.0(11) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 119.2(12) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
N4 C13 C12 121.3(10) . .
N4 C13 C14 114.6(9) . .
C12 C13 C14 124.0(11) . .
N5 C14 C15 107.0(9) . .
N5 C14 C13 119.0(10) . .
C15 C14 C13 133.9(10) . .
C14 C15 C16 105.8(9) . .
C14 C15 H15 127.1 . .
C16 C15 H15 127.1 . .
N6 C16 C15 109.5(9) . .
N6 C16 C17 116.9(9) . .
C15 C16 C17 133.6(9) . .
N7 C17 C18 121.6(11) . .
N7 C17 C16 116.1(10) . .
C18 C17 C16 122.2(10) . .
C19 C18 C17 117.8(12) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
C20 C19 C18 121.2(12) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.1(12) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
N7 C21 C20 121.9(11) . .
N7 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
N8 C22 C23 122.4(13) . .
N8 C22 H22 118.8 . .
C23 C22 H22 118.8 . .
C24 C23 C22 120.0(13) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 118.7(13) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 116.8(13) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.6 . .
N8 C26 C25 123.9(12) . .
N8 C26 C27 114.3(10) . .
C25 C26 C27 121.8(12) . .
N9 C27 C28 110.7(10) . .
N9 C27 C26 117.5(10) . .
C28 C27 C26 131.7(10) . .
C29 C28 C27 103.6(10) . .
C29 C28 H28 128.2 . .
C27 C28 H28 128.2 . .
N10 C29 C28 108.7(10) . .
N10 C29 C30 117.6(10) . .
C28 C29 C30 133.5(10) . .
N11 C30 C31 123.6(11) . .
N11 C30 C29 112.9(10) . .
C31 C30 C29 123.5(10) . .
C30 C31 C32 118.1(11) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C31 C32 C33 118.6(10) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 119.5(10) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 N11 123.2(10) . .
C33 C34 C35 124.1(10) . .
N11 C34 C35 112.6(9) . .
N12 C35 C36 109.6(10) . .
N12 C35 C34 118.2(10) . .
C36 C35 C34 132.0(10) . .
C35 C36 C37 105.0(10) . .
C35 C36 H36 127.5 . .
C37 C36 H36 127.5 . .
N13 C37 C36 110.1(9) . .
N13 C37 C38 116.3(10) . .
C36 C37 C38 133.3(10) . .
N14 C38 C39 119.3(12) . .
N14 C38 C37 117.2(11) . .
C39 C38 C37 123.4(12) . .
C40 C39 C38 121.5(16) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C41 116.9(15) . .
C39 C40 H40 121.5 . .
C41 C40 H40 121.5 . .
C42 C41 C40 120.9(14) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
N14 C42 C41 121.5(15) . .
N14 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
N15 C43 C44 124.7(17) . .
N15 C43 H43 117.6 . .
C44 C43 H43 117.6 . .
C45 C44 C43 113.8(18) . .
C45 C44 H44 123.1 . .
C43 C44 H44 123.1 . .
C46 C45 C44 119.9(17) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C47 C46 C45 119.8(18) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
N15 C47 C46 122.8(14) . .
N15 C47 C48 114.5(10) . .
C46 C47 C48 122.6(14) . .
N16 C48 C47 119.7(11) . .
N16 C48 C49 107.2(11) . .
C47 C48 C49 133.1(11) . .
C50 C49 C48 106.8(10) . .
C50 C49 H49 126.6 . .
C48 C49 H49 126.6 . .
C49 C50 N17 107.0(11) . .
C49 C50 C51 135.7(11) . .
N17 C50 C51 117.0(11) . .
N18 C51 C52 120.8(12) . .
N18 C51 C50 114.9(10) . .
C52 C51 C50 124.3(13) . .
C53 C52 C51 119.9(15) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 118.9(12) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
C55 C54 C53 119.7(14) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
N18 C55 C54 122.1(13) . .
N18 C55 C56 112.9(10) . .
C54 C55 C56 124.9(13) . .
N19 C56 C57 107.9(11) . .
N19 C56 C55 119.8(10) . .
C57 C56 C55 132.2(11) . .
C56 C57 C58 104.7(10) . .
C56 C57 H57 127.6 . .
C58 C57 H57 127.6 . .
N20 C58 C57 109.8(11) . .
N20 C58 C59 117.9(11) . .
C57 C58 C59 132.3(11) . .
N21 C59 C60 120.3(13) . .
N21 C59 C58 117.0(10) . .
C60 C59 C58 122.6(13) . .
C61 C60 C59 119.4(15) . .
C61 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
C62 C61 C60 118.5(14) . .
C62 C61 H61 120.7 . .
C60 C61 H61 120.7 . .
C61 C62 C63 120.7(15) . .
C61 C62 H62 119.6 . .
C63 C62 H62 119.6 . .
N21 C63 C62 121.0(15) . .
N21 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
N22 C64 C65 121.8(13) . .
N22 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C64 C65 C66 118.3(12) . .
C64 C65 H65 120.9 . .
C66 C65 H65 120.9 . .
C67 C66 C65 120.2(12) . .
C67 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C66 C67 C68 117.8(12) . .
C66 C67 H67 121.1 . .
C68 C67 H67 121.1 . .
N22 C68 C69 115.2(9) . .
N22 C68 C67 121.5(10) . .
C69 C68 C67 123.2(11) . .
N23 C69 C70 108.4(10) . .
N23 C69 C68 116.7(10) . .
C70 C69 C68 134.9(11) . .
C71 C70 C69 104.8(10) . .
C71 C70 H70 127.6 . .
C69 C70 H70 127.6 . .
N24 C71 C70 108.4(10) . .
N24 C71 C72 116.9(10) . .
C70 C71 C72 134.8(11) . .
N25 C72 C73 123.2(12) . .
N25 C72 C71 112.7(10) . .
C73 C72 C71 124.1(12) . .
C74 C73 C72 118.0(14) . .
C74 C73 H73 121.0 . .
C72 C73 H73 121.0 . .
C73 C74 C75 120.7(14) . .
C73 C74 H74 119.6 . .
C75 C74 H74 119.6 . .
C74 C75 C76 117.6(12) . .
C74 C75 H75 121.2 . .
C76 C75 H75 121.2 . .
N25 C76 C75 122.1(12) . .
N25 C76 C77 112.4(11) . .
C75 C76 C77 125.0(12) . .
N26 C77 C76 122.3(11) . .
N26 C77 C78 104.6(11) . .
C76 C77 C78 133.0(12) . .
C79 C78 C77 105.3(11) . .
C79 C78 H78 127.4 . .
C77 C78 H78 127.4 . .
N27 C79 C78 110.5(10) . .
N27 C79 C80 117.0(11) . .
C78 C79 C80 132.4(11) . .
N28 C80 C81 125.1(12) . .
N28 C80 C79 114.6(11) . .
C81 C80 C79 120.3(13) . .
C80 C81 C82 115.0(14) . .
C80 C81 H81 122.5 . .
C82 C81 H81 122.5 . .
C83 C82 C81 119.7(12) . .
C83 C82 H82 120.2 . .
C81 C82 H82 120.2 . .
C84 C83 C82 119.0(13) . .
C84 C83 H83 120.5 . .
C82 C83 H83 120.5 . .
C83 C84 N28 124.3(14) . .
C83 C84 H84 117.9 . .
N28 C84 H84 117.9 . .
N29 C85 C86 126.1(13) . .
N29 C85 H85 116.9 . .
C86 C85 H85 116.9 . .
C85 C86 C87 117.8(14) . .
C85 C86 H86 121.1 . .
C87 C86 H86 121.1 . .
C86 C87 C88 117.7(14) . .
C86 C87 H87 121.2 . .
C88 C87 H87 121.2 . .
C89 C88 C87 119.1(14) . .
C89 C88 H88 120.5 . .
C87 C88 H88 120.5 . .
C88 C89 N29 122.1(12) . .
C88 C89 C90 124.4(12) . .
N29 C89 C90 113.4(10) . .
N30 C90 C91 111.8(10) . .
N30 C90 C89 117.0(10) . .
C91 C90 C89 131.2(10) . .
C92 C91 C90 104.1(10) . .
C92 C91 H91 128.0 . .
C90 C91 H91 128.0 . .
N31 C92 C91 108.4(10) . .
N31 C92 C93 117.3(11) . .
C91 C92 C93 134.2(10) . .
N32 C93 C94 123.4(13) . .
N32 C93 C92 112.7(10) . .
C94 C93 C92 123.9(13) . .
C93 C94 C95 117.5(15) . .
C93 C94 H94 121.3 . .
C95 C94 H94 121.3 . .
C96 C95 C94 120.6(15) . .
C96 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
C95 C96 C97 118.6(16) . .
C95 C96 H96 120.7 . .
C97 C96 H96 120.7 . .
N32 C97 C96 120.9(15) . .
N32 C97 C98 115.0(11) . .
C96 C97 C98 124.1(13) . .
N33 C98 C99 106.7(12) . .
N33 C98 C97 119.1(11) . .
C99 C98 C97 134.1(12) . .
C98 C99 C100 105.3(11) . .
C98 C99 H99 127.4 . .
C100 C99 H99 127.4 . .
N34 C100 C99 110.7(11) . .
N34 C100 C101 116.5(12) . .
C99 C100 C101 132.8(12) . .
N35 C101 C102 119.9(14) . .
N35 C101 C100 114.5(11) . .
C102 C101 C100 125.5(15) . .
C103 C102 C101 121.6(18) . .
C103 C102 H102 119.2 . .
C101 C102 H102 119.2 . .
C102 C103 C104 118.2(17) . .
C102 C103 H103 120.9 . .
C104 C103 H103 120.9 . .
C105 C104 C103 119.8(16) . .
C105 C104 H104 120.1 . .
C103 C104 H104 120.1 . .
C104 C105 N35 120.9(17) . .
C104 C105 H105 119.5 . .
N35 C105 H105 119.5 . .
N36 C106 C107 124.8(13) . .
N36 C106 H106 117.6 . .
C107 C106 H106 117.6 . .
C106 C107 C108 116.5(12) . .
C106 C107 H107 121.8 . .
C108 C107 H107 121.8 . .
C109 C108 C107 121.1(11) . .
C109 C108 H108 119.5 . .
C107 C108 H108 119.5 . .
C110 C109 C108 118.1(12) . .
C110 C109 H109 121.0 . .
C108 C109 H109 121.0 . .
C109 C110 N36 122.7(11) . .
C109 C110 C111 123.7(12) . .
N36 C110 C111 113.6(9) . .
N37 C111 C112 110.7(10) . .
N37 C111 C110 116.1(10) . .
C112 C111 C110 133.1(11) . .
C113 C112 C111 105.3(10) . .
C113 C112 H112 127.3 . .
C111 C112 H112 127.3 . .
N38 C113 C112 106.4(10) . .
N38 C113 C114 118.5(10) . .
C112 C113 C114 135.0(10) . .
N39 C114 C115 123.0(11) . .
N39 C114 C113 113.3(9) . .
C115 C114 C113 123.6(11) . .
C114 C115 C116 118.6(12) . .
C114 C115 H115 120.7 . .
C116 C115 H115 120.7 . .
C115 C116 C117 119.3(11) . .
C115 C116 H116 120.4 . .
C117 C116 H116 120.4 . .
C116 C117 C118 117.7(11) . .
C116 C117 H117 121.2 . .
C118 C117 H117 121.2 . .
N39 C118 C117 122.6(11) . .
N39 C118 C119 114.6(10) . .
C117 C118 C119 122.8(10) . .
N40 C119 C120 105.5(10) . .
N40 C119 C118 119.6(10) . .
C120 C119 C118 134.8(10) . .
C121 C120 C119 106.0(10) . .
C121 C120 H120 127.0 . .
C119 C120 H120 127.0 . .
N41 C121 C120 110.7(11) . .
N41 C121 C122 116.9(11) . .
C120 C121 C122 132.4(12) . .
N42 C122 C123 123.1(12) . .
N42 C122 C121 114.0(10) . .
C123 C122 C121 122.7(12) . .
C124 C123 C122 116.7(13) . .
C124 C123 H123 121.7 . .
C122 C123 H123 121.7 . .
C125 C124 C123 122.0(12) . .
C125 C124 H124 119.0 . .
C123 C124 H124 119.0 . .
C124 C125 C126 118.8(12) . .
C124 C125 H125 120.6 . .
C126 C125 H125 120.6 . .
N42 C126 C125 121.6(12) . .
N42 C126 H126 119.2 . .
C125 C126 H126 119.2 . .
Fe1 O1 Fe4 151.3(3) . .
Fe1 O2 Fe5 148.3(3) . .
Fe4 O3 Fe2 152.9(3) . .
Fe5 O4 Fe2 144.7(3) . .
Fe4 O5 Fe3 143.4(3) . .
Fe5 O6 Fe3 154.9(3) . .
F11 B1 F14 113.5(12) . .
F11 B1 F13 107.9(13) . .
F14 B1 F13 109.1(10) . .
F11 B1 F12 105.5(11) . .
F14 B1 F12 110.0(10) . .
F13 B1 F12 110.9(11) . .
F23 B2 F24 103.6(18) . .
F23 B2 F21 111.6(17) . .
F24 B2 F21 112.2(14) . .
F23 B2 F22 100.5(16) . .
F24 B2 F22 120(2) . .
F21 B2 F22 108.3(16) . .
F33 B3 F32 115.088(6) . .
F33 B3 F34 121.140(3) . .
F32 B3 F34 107.822(6) . .
F33 B3 F31 107.619(7) . .
F32 B3 F31 91.344(8) . .
F34 B3 F31 109.680(3) . .
F53 B5 F51 107.3(18) . .
F53 B5 F54 120.9(19) . .
F51 B5 F54 107.8(18) . .
F53 B5 F52 109.4(17) . .
F51 B5 F52 96.3(16) . .
F54 B5 F52 112.2(17) . .
F63 B6 F64 115(2) . .
F63 B6 F62 111.8(19) . .
F64 B6 F62 114.8(17) . .
F63 B6 F61 95.9(16) . .
F64 B6 F61 111.6(17) . .
F62 B6 F61 105.8(16) . .
B4 F41 B4 18.5(15) . 2_565
B4 F42 B4 1.1(17) . 2_565
B4 F43 B4 17.6(14) 2_565 .
B4 B4 F41 83(6) 2_565 .
B4 B4 F41 79(6) 2_565 2_565
F41 B4 F41 116.7(18) . 2_565
B4 B4 F42 175(7) 2_565 .
F41 B4 F42 100.1(18) . .
F41 B4 F42 96.8(19) 2_565 .
B4 B4 F43 81.2(7) 2_565 .
F41 B4 F43 118.5(19) . .
F41 B4 F43 117.4(16) 2_565 .
F42 B4 F43 100.4(14) . .
B4 B4 F42 4(6) 2_565 2_565
F41 B4 F42 79.4(14) . 2_565
F41 B4 F42 80.9(14) 2_565 2_565
F42 B4 F42 177(2) . 2_565
F43 B4 F42 82.4(11) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.925(6) .
Fe1 O2 1.929(6) .
Fe1 N2 2.064(8) .
Fe1 N23 2.085(9) .
Fe1 N22 2.215(8) .
Fe1 N1 2.217(9) .
Fe2 O4 2.054(6) .
Fe2 O3 2.055(6) .
Fe2 N30 2.118(9) .
Fe2 N9 2.130(9) .
Fe2 N29 2.224(9) .
Fe2 N8 2.259(10) .
Fe3 O6 2.037(6) .
Fe3 O5 2.085(6) .
Fe3 N37 2.137(9) .
Fe3 N16 2.144(9) .
Fe3 N36 2.225(9) .
Fe3 N15 2.246(10) .
Fe4 O9 1.865(6) .
Fe4 O8 1.867(6) .
Fe4 O7 1.869(6) .
Fe4 O5 1.892(6) .
Fe4 O3 1.901(6) .
Fe4 O1 1.993(6) .
Fe5 O12 1.902(6) .
Fe5 O10 1.904(6) .
Fe5 O4 1.904(6) .
Fe5 O11 1.910(6) .
Fe5 O6 1.924(6) .
Fe5 O2 2.009(6) .
Fe6 N13 2.129(9) .
Fe6 N20 2.148(9) .
Fe6 N6 2.152(8) .
Fe6 N14 2.202(10) .
Fe6 N7 2.209(9) .
Fe6 N21 2.238(9) .
Fe7 N41 2.113(10) .
Fe7 N34 2.118(10) .
Fe7 N27 2.147(9) .
Fe7 N28 2.190(10) .
Fe7 N35 2.190(11) .
Fe7 N42 2.193(10) .
N1 C1 1.304(15) .
N1 C5 1.382(15) .
N2 C6 1.329(13) .
N2 N3 1.362(12) .
N3 C8 1.328(13) .
N4 C13 1.327(14) .
N4 C9 1.336(14) .
N5 N6 1.328(11) .
N5 C14 1.360(14) .
N6 C16 1.345(13) .
N7 C17 1.326(14) .
N7 C21 1.341(14) .
N8 C22 1.324(15) .
N8 C26 1.345(15) .
N9 C27 1.318(14) .
N9 N10 1.354(12) .
N10 C29 1.342(14) .
N11 C30 1.338(14) .
N11 C34 1.358(13) .
N12 C35 1.358(14) .
N12 N13 1.369(12) .
N13 C37 1.370(14) .
N14 C42 1.334(16) .
N14 C38 1.339(16) .
N15 C43 1.288(18) .
N15 C47 1.338(17) .
N16 N17 1.317(13) .
N16 C48 1.345(14) .
N17 C50 1.376(14) .
N18 C55 1.318(16) .
N18 C51 1.364(16) .
N19 C56 1.349(14) .
N19 N20 1.356(13) .
N20 C58 1.327(13) .
N21 C63 1.321(16) .
N21 C59 1.351(16) .
N22 C68 1.309(14) .
N22 C64 1.353(15) .
N23 N24 1.325(12) .
N23 C69 1.333(14) .
N24 C71 1.357(14) .
N25 C72 1.325(15) .
N25 C76 1.340(15) .
N26 N27 1.331(13) .
N26 C77 1.360(16) .
N27 C79 1.343(15) .
N28 C80 1.308(16) .
N28 C84 1.347(15) .
N29 C85 1.302(15) .
N29 C89 1.354(15) .
N30 C90 1.320(14) .
N30 N31 1.363(13) .
N31 C92 1.325(14) .
N32 C93 1.312(16) .
N32 C97 1.333(17) .
N33 N34 1.339(13) .
N33 C98 1.364(15) .
N34 C100 1.326(15) .
N35 C101 1.325(17) .
N35 C105 1.370(17) .
N36 C106 1.324(15) .
N36 C110 1.376(15) .
N37 C111 1.349(14) .
N37 N38 1.354(13) .
N38 C113 1.344(14) .
N39 C118 1.329(15) .
N39 C114 1.340(14) .
N40 N41 1.334(13) .
N40 C119 1.371(14) .
N41 C121 1.358(15) .
N42 C126 1.331(16) .
N42 C122 1.349(16) .
C1 C2 1.367(19) .
C1 H1 0.9500 .
C2 C3 1.35(2) .
C2 H2 0.9500 .
C3 C4 1.39(2) .
C3 H3 0.9500 .
C4 C5 1.349(16) .
C4 H4 0.9500 .
C5 C6 1.455(16) .
C6 C7 1.401(16) .
C7 C8 1.397(15) .
C7 H7 0.9500 .
C8 C9 1.454(16) .
C9 C10 1.412(15) .
C10 C11 1.379(17) .
C10 H10 0.9500 .
C11 C12 1.375(17) .
C11 H11 0.9500 .
C12 C13 1.401(16) .
C12 H12 0.9500 .
C13 C14 1.462(15) .
C14 C15 1.363(15) .
C15 C16 1.394(15) .
C15 H15 0.9500 .
C16 C17 1.446(15) .
C17 C18 1.400(17) .
C18 C19 1.379(18) .
C18 H18 0.9500 .
C19 C20 1.301(19) .
C19 H19 0.9500 .
C20 C21 1.398(18) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.39(2) .
C22 H22 0.9500 .
C23 C24 1.36(2) .
C23 H23 0.9500 .
C24 C25 1.424(19) .
C24 H24 0.9500 .
C25 C26 1.389(17) .
C25 H25 0.9500 .
C26 C27 1.470(16) .
C27 C28 1.430(16) .
C28 C29 1.365(15) .
C28 H28 0.9500 .
C29 C30 1.467(16) .
C30 C31 1.384(16) .
C31 C32 1.389(17) .
C31 H31 0.9500 .
C32 C33 1.391(16) .
C32 H32 0.9500 .
C33 C34 1.352(15) .
C33 H33 0.9500 .
C34 C35 1.481(15) .
C35 C36 1.369(16) .
C36 C37 1.394(16) .
C36 H36 0.9500 .
C37 C38 1.440(16) .
C38 C39 1.424(19) .
C39 C40 1.32(2) .
C39 H39 0.9500 .
C40 C41 1.40(2) .
C40 H40 0.9500 .
C41 C42 1.36(2) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.44(2) .
C43 H43 0.9500 .
C44 C45 1.43(3) .
C44 H44 0.9500 .
C45 C46 1.37(2) .
C45 H45 0.9500 .
C46 C47 1.352(19) .
C46 H46 0.9500 .
C47 C48 1.421(19) .
C48 C49 1.443(17) .
C49 C50 1.324(17) .
C49 H49 0.9500 .
C50 C51 1.439(18) .
C51 C52 1.403(17) .
C52 C53 1.32(2) .
C52 H52 0.9500 .
C53 C54 1.40(2) .
C53 H53 0.9500 .
C54 C55 1.364(17) .
C54 H54 0.9500 .
C55 C56 1.455(18) .
C56 C57 1.378(17) .
C57 C58 1.425(18) .
C57 H57 0.9500 .
C58 C59 1.428(18) .
C59 C60 1.399(17) .
C60 C61 1.39(2) .
C60 H60 0.9500 .
C61 C62 1.34(2) .
C61 H61 0.9500 .
C62 C63 1.404(19) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.384(17) .
C64 H64 0.9500 .
C65 C66 1.39(2) .
C65 H65 0.9500 .
C66 C67 1.376(19) .
C66 H66 0.9500 .
C67 C68 1.432(16) .
C67 H67 0.9500 .
C68 C69 1.432(15) .
C69 C70 1.422(17) .
C70 C71 1.366(16) .
C70 H70 0.9500 .
C71 C72 1.489(16) .
C72 C73 1.401(18) .
C73 C74 1.336(19) .
C73 H73 0.9500 .
C74 C75 1.39(2) .
C74 H74 0.9500 .
C75 C76 1.398(18) .
C75 H75 0.9500 .
C76 C77 1.414(18) .
C77 C78 1.436(17) .
C78 C79 1.388(18) .
C78 H78 0.9500 .
C79 C80 1.491(17) .
C80 C81 1.377(18) .
C81 C82 1.435(19) .
C81 H81 0.9500 .
C82 C83 1.36(2) .
C82 H82 0.9500 .
C83 C84 1.327(17) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.330(18) .
C85 H85 0.9500 .
C86 C87 1.37(2) .
C86 H86 0.9500 .
C87 C88 1.43(2) .
C87 H87 0.9500 .
C88 C89 1.326(17) .
C88 H88 0.9500 .
C89 C90 1.491(17) .
C90 C91 1.386(16) .
C91 C92 1.370(17) .
C91 H91 0.9500 .
C92 C93 1.497(17) .
C93 C94 1.358(18) .
C94 C95 1.40(2) .
C94 H94 0.9500 .
C95 C96 1.32(2) .
C95 H95 0.9500 .
C96 C97 1.42(2) .
C96 H96 0.9500 .
C97 C98 1.465(19) .
C98 C99 1.383(17) .
C99 C100 1.385(18) .
C99 H99 0.9500 .
C100 C101 1.466(18) .
C101 C102 1.383(19) .
C102 C103 1.33(2) .
C102 H102 0.9500 .
C103 C104 1.39(3) .
C103 H103 0.9500 .
C104 C105 1.34(2) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C107 1.371(18) .
C106 H106 0.9500 .
C107 C108 1.390(19) .
C107 H107 0.9500 .
C108 C109 1.371(18) .
C108 H108 0.9500 .
C109 C110 1.363(16) .
C109 H109 0.9500 .
C110 C111 1.474(16) .
C111 C112 1.400(16) .
C112 C113 1.388(16) .
C112 H112 0.9500 .
C113 C114 1.446(16) .
C114 C115 1.382(16) .
C115 C116 1.385(18) .
C115 H115 0.9500 .
C116 C117 1.403(18) .
C116 H116 0.9500 .
C117 C118 1.406(17) .
C117 H117 0.9500 .
C118 C119 1.443(17) .
C119 C120 1.402(16) .
C120 C121 1.375(17) .
C120 H120 0.9500 .
C121 C122 1.484(18) .
C122 C123 1.370(17) .
C123 C124 1.366(19) .
C123 H123 0.9500 .
C124 C125 1.323(19) .
C124 H124 0.9500 .
C125 C126 1.388(18) .
C125 H125 0.9500 .
C126 H126 0.9500 .
B1 F11 1.326(13) .
B1 F14 1.333(13) .
B1 F13 1.337(13) .
B1 F12 1.351(12) .
B2 F23 1.313(16) .
B2 F24 1.313(15) .
B2 F21 1.334(15) .
B2 F22 1.350(16) .
B3 F33 1.16726(12) .
B3 F32 1.28382(9) .
B3 F34 1.31667(15) .
B3 F31 1.33178(11) .
B5 F53 1.282(16) .
B5 F51 1.288(18) .
B5 F54 1.308(16) .
B5 F52 1.389(17) .
B6 F63 1.244(17) .
B6 F64 1.293(16) .
B6 F62 1.350(17) .
B6 F61 1.385(18) .
C1S O1S 1.47(3) .
C2S O2S 1.39(3) .
C3S O3S 1.43(4) .
C4S O4S 1.88(5) .
C5S O5S 1.36(2) .
C6S O6S 1.37(3) .
C7S O7S 1.37(3) .
C8S O8S 1.38(3) .
C9S O9S 1.48(3) .
F41 B4 1.321(19) .
F41 B4 1.34(3) 2_565
F42 B4 1.392(12) .
F42 B4 1.82(3) 2_565
F43 B4 1.398(19) 2_565
F43 B4 1.398(19) .
B4 B4 0.43(3) 2_565
B4 F41 1.34(3) 2_565
B4 F42 1.82(3) 2_565
