#------------------------------------------------------------------------------
#$Date: 2021-09-03 23:27:25 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519014.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_4519014
loop_
_publ_author_name
'Kimata, Hironori'
'Inagaki, Takashi'
'Mochida, Tomoyuki'
_publ_section_title
;
 Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts
 with the Bis(trifluoromethanesulfonyl)amide Anion.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21139
_journal_page_last               21146
_journal_paper_doi               10.1021/acsomega.1c03059
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C2 F6 N O4 S2, C20 H18 Fe2 '
_chemical_formula_sum            'C22 H18 F6 Fe2 N O4 S2'
_chemical_formula_weight         650.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.883(5)
_cell_length_b                   9.712(2)
_cell_length_c                   32.042(7)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.8364
_cell_measurement_theta_min      2.3028
_cell_volume                     7081(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35766
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.04
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.440
_refine_diff_density_max         2.261
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         15402
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+106.4178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                9817
_reflns_number_total             15402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c03059_si_004.cif
_cod_data_source_block           BifcTf2N_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7081.(3)
_cod_database_code               4519014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C65 0.8755(4) 0.2831(9) 0.2172(3) 0.0383(19) Uani d . . . 1.0 . .
C C66 1.0927(3) 0.2687(9) 0.2001(3) 0.0367(19) Uani d . . . 1.0 . .
S S5 0.93139(8) 0.26766(19) 0.18148(6) 0.0293(4) Uani d . . . 1.0 . .
S S6 1.03543(8) 0.2721(2) 0.23572(6) 0.0320(4) Uani d . . . 1.0 . .
N N3 0.9831(3) 0.1898(7) 0.2084(2) 0.0285(18) Uani d . P . 0.821(7) A 1
O O9 0.9437(3) 0.4027(7) 0.1674(2) 0.0416(19) Uani d . P . 0.821(7) A 1
O O10 0.9065(3) 0.1722(7) 0.1497(2) 0.0436(19) Uani d . P . 0.821(7) A 1
O O11 1.0284(3) 0.4067(7) 0.2452(3) 0.0409(19) Uani d . P . 0.821(7) A 1
O O12 1.0572(4) 0.1720(9) 0.2678(2) 0.049(2) Uani d . P . 0.821(7) A 1
F F13 0.8300(3) 0.3565(7) 0.1966(2) 0.0536(19) Uani d . P . 0.821(7) A 1
F F14 0.8549(4) 0.1645(8) 0.2269(3) 0.057(2) Uani d . P . 0.821(7) A 1
F F15 0.8944(3) 0.3535(8) 0.2501(2) 0.058(2) Uani d . P . 0.821(7) A 1
F F16 1.0789(4) 0.3455(10) 0.1669(3) 0.052(2) Uani d . P . 0.821(7) A 1
F F17 1.1036(3) 0.1371(7) 0.1864(3) 0.054(2) Uani d . P . 0.821(7) A 1
F F18 1.1430(3) 0.3167(8) 0.2205(2) 0.0511(18) Uani d . P . 0.821(7) A 1
N N3A 0.9792(14) 0.363(3) 0.2087(10) 0.023(7) Uani d U P . 0.179(7) A 2
F F13A 0.8538(12) 0.385(2) 0.2354(10) 0.037(7) Uani d . P . 0.179(7) A 2
F F14A 0.8322(15) 0.187(4) 0.2089(11) 0.045(8) Uani d U P . 0.179(7) A 2
F F15A 0.8990(11) 0.195(3) 0.2600(7) 0.035(7) Uani d . P . 0.179(7) A 2
F F16A 1.095(2) 0.388(6) 0.1788(17) 0.075(16) Uani d U P . 0.179(7) A 2
F F17A 1.079(2) 0.186(5) 0.1753(14) 0.075(12) Uani d U P . 0.179(7) A 2
F F18A 1.1407(12) 0.245(3) 0.2210(8) 0.026(6) Uani d U P . 0.179(7) A 2
O O11A 1.0558(15) 0.409(3) 0.2650(11) 0.035(8) Uani d U P . 0.179(7) A 2
O O10A 0.9438(15) 0.136(4) 0.1758(10) 0.044(9) Uani d U P . 0.179(7) A 2
O O9A 0.9000(15) 0.348(4) 0.1541(10) 0.047(9) Uani d U P . 0.179(7) A 2
O O12A 1.0298(13) 0.182(3) 0.2549(9) 0.021(6) Uani d U P . 0.179(7) A 2
N N1 0.6472(3) 0.1705(6) 0.5411(2) 0.0281(16) Uani d . P . 0.877(6) B 3
O O1 0.6111(3) 0.4002(6) 0.5103(2) 0.0373(16) Uani d . P . 0.877(6) B 3
O O2 0.5681(3) 0.1817(9) 0.4848(2) 0.058(2) Uani d . P . 0.877(6) B 3
O O3 0.6970(3) 0.3599(8) 0.5869(3) 0.042(2) Uani d . P . 0.877(6) B 3
O O4 0.7241(3) 0.1197(7) 0.5981(3) 0.050(2) Uani d . P . 0.877(6) B 3
F F1 0.4985(3) 0.3532(9) 0.5412(3) 0.053(2) Uani d . P . 0.877(6) B 3
F F2 0.5215(3) 0.1473(6) 0.5641(2) 0.059(2) Uani d . P . 0.877(6) B 3
F F3 0.5657(2) 0.3247(6) 0.59195(18) 0.0455(15) Uani d . P . 0.877(6) B 3
F F4 0.7443(3) 0.3445(9) 0.5068(2) 0.073(2) Uani d . P . 0.877(6) B 3
F F5 0.7652(3) 0.1304(10) 0.5134(3) 0.080(3) Uani d . P . 0.877(6) B 3
F F6 0.8090(3) 0.2758(9) 0.5552(2) 0.0544(19) Uani d . P . 0.877(6) B 3
N N1A 0.650(2) 0.348(5) 0.5410(15) 0.028(11) Uani d U P . 0.123(6) B 4
O O1A 0.5782(15) 0.369(3) 0.4808(10) 0.015(8) Uani d U P . 0.123(6) B 4
O O2A 0.6126(15) 0.130(4) 0.4941(11) 0.020(8) Uani d . P . 0.123(6) B 4
O O3A 0.719(2) 0.342(5) 0.5986(19) 0.036(13) Uani d U P . 0.123(6) B 4
O O4A 0.698(2) 0.108(4) 0.5753(14) 0.029(10) Uani d U P . 0.123(6) B 4
F F1A 0.5011(15) 0.173(4) 0.5264(12) 0.038(9) Uani d U P . 0.123(6) B 4
F F2A 0.5630(19) 0.174(4) 0.5793(12) 0.041(10) Uani d U P . 0.123(6) B 4
F F3A 0.523(2) 0.358(6) 0.5571(19) 0.048(14) Uani d . P . 0.123(6) B 4
F F4A 0.7761(19) 0.380(4) 0.5212(13) 0.034(9) Uani d U P . 0.123(6) B 4
F F5A 0.7486(17) 0.178(4) 0.5003(12) 0.020(8) Uani d U P . 0.123(6) B 4
F F6A 0.812(3) 0.199(7) 0.553(2) 0.07(2) Uani d U P . 0.123(6) B 4
C C1 0.1441(3) 0.3310(9) 0.3516(2) 0.0356(19) Uani d . . . 1.0 . .
H H1 0.118919 0.381947 0.329325 0.043 Uiso calc U . R 1.0 . .
C C2 0.1824(4) 0.3912(9) 0.3835(3) 0.040(2) Uani d . . . 1.0 . .
H H2 0.189013 0.492186 0.387948 0.048 Uiso calc U . R 1.0 . .
C C3 0.2096(4) 0.2859(11) 0.4079(3) 0.047(2) Uani d . . . 1.0 . .
H H3 0.238892 0.298441 0.433126 0.056 Uiso calc U . R 1.0 . .
C C4 0.1880(4) 0.1576(8) 0.3912(3) 0.040(2) Uani d . . . 1.0 . .
H H4 0.199324 0.064243 0.40253 0.048 Uiso calc U . R 1.0 . .
C C5 0.1476(3) 0.1861(9) 0.3558(3) 0.0370(19) Uani d . . . 1.0 . .
H H5 0.125116 0.116826 0.337488 0.044 Uiso calc U . R 1.0 . .
C C6 0.2556(3) 0.3377(9) 0.2926(2) 0.0329(18) Uani d . . . 1.0 . .
H H6 0.232803 0.40123 0.272437 0.039 Uiso calc U . R 1.0 . .
C C7 0.2951(3) 0.3782(7) 0.3275(2) 0.0260(15) Uani d . . . 1.0 . .
H H7 0.305692 0.474849 0.335972 0.031 Uiso calc U . R 1.0 . .
C C8 0.3180(3) 0.2555(7) 0.3481(2) 0.0230(14) Uani d . . . 1.0 . .
C C9 0.2906(3) 0.1399(8) 0.3256(2) 0.0279(16) Uani d . . . 1.0 . .
H H9 0.297329 0.040348 0.332581 0.033 Uiso calc U . R 1.0 . .
C C10 0.2527(3) 0.1934(8) 0.2919(2) 0.0293(16) Uani d . . . 1.0 . .
H H10 0.227308 0.137294 0.271006 0.035 Uiso calc U . R 1.0 . .
C C11 0.3572(3) 0.2460(7) 0.3866(2) 0.0209(13) Uani d . . . 1.0 . .
C C12 0.3793(3) 0.3615(7) 0.4113(2) 0.0257(15) Uani d . . . 1.0 . .
H H12 0.367851 0.459798 0.406014 0.031 Uiso calc U . R 1.0 . .
C C13 0.4196(3) 0.3124(7) 0.4454(2) 0.0282(16) Uani d . . . 1.0 . .
H H13 0.439979 0.368683 0.468704 0.034 Uiso calc U . R 1.0 . .
C C14 0.4228(3) 0.1670(7) 0.4405(2) 0.0286(16) Uani d . . . 1.0 . .
H H14 0.446824 0.10293 0.459846 0.034 Uiso calc U . R 1.0 . .
C C15 0.3860(3) 0.1277(7) 0.4047(2) 0.0262(15) Uani d . . . 1.0 . .
H H15 0.380476 0.031424 0.3939 0.031 Uiso calc U . R 1.0 . .
C C16 0.4801(3) 0.3369(7) 0.3341(3) 0.0323(17) Uani d . . . 1.0 . .
H H16 0.45397 0.377317 0.31027 0.039 Uiso calc U . R 1.0 . .
C C17 0.4927(4) 0.1952(8) 0.3390(3) 0.040(2) Uani d . . . 1.0 . .
H H17 0.480156 0.118946 0.31906 0.048 Uiso calc U . R 1.0 . .
C C18 0.5317(4) 0.1854(10) 0.3791(3) 0.055(3) Uani d . . . 1.0 . .
H H18 0.551836 0.10188 0.391922 0.066 Uiso calc U . R 1.0 . .
C C19 0.5382(4) 0.3255(11) 0.3929(3) 0.051(2) Uani d . . . 1.0 . .
H H19 0.562321 0.355968 0.419082 0.061 Uiso calc U . R 1.0 . .
C C20 0.5071(4) 0.4097(10) 0.3658(3) 0.050(2) Uani d . . . 1.0 . .
H H20 0.503947 0.511728 0.369201 0.06 Uiso calc U . R 1.0 . .
C C21 0.3569(4) 0.3699(11) 0.2249(3) 0.052(3) Uani d . . . 1.0 . .
H H21 0.369871 0.461066 0.237046 0.062 Uiso calc U . R 1.0 . .
C C22 0.3761(4) 0.2408(13) 0.2401(3) 0.057(3) Uani d . . . 1.0 . .
H H22 0.405398 0.224417 0.265033 0.069 Uiso calc U . R 1.0 . .
C C23 0.3472(4) 0.1388(10) 0.2154(3) 0.050(2) Uani d . . . 1.0 . .
H H23 0.35244 0.037204 0.219204 0.06 Uiso calc U . R 1.0 . .
C C24 0.3100(3) 0.2033(9) 0.1841(3) 0.0372(19) Uani d . . . 1.0 . .
H H24 0.284577 0.154736 0.161421 0.045 Uiso calc U . R 1.0 . .
C C25 0.3148(3) 0.3481(8) 0.1887(3) 0.0367(19) Uani d . . . 1.0 . .
H H25 0.292842 0.41993 0.170981 0.044 Uiso calc U . R 1.0 . .
C C26 0.4193(3) 0.3368(7) 0.1239(2) 0.0267(15) Uani d . . . 1.0 . .
H H26 0.394432 0.393842 0.102999 0.032 Uiso calc U . R 1.0 . .
C C27 0.4577(3) 0.3880(8) 0.1586(2) 0.0280(16) Uani d . . . 1.0 . .
H H27 0.464815 0.487033 0.166009 0.034 Uiso calc U . R 1.0 . .
C C28 0.4847(3) 0.2710(8) 0.1809(2) 0.0272(16) Uani d . . . 1.0 . .
C C29 0.4611(3) 0.1497(8) 0.1596(2) 0.0292(16) Uani d . . . 1.0 . .
H H29 0.471083 0.052486 0.167742 0.035 Uiso calc U . R 1.0 . .
C C30 0.4216(3) 0.1914(8) 0.1252(2) 0.0309(17) Uani d . . . 1.0 . .
H H30 0.398348 0.128256 0.105103 0.037 Uiso calc U . R 1.0 . .
C C31 0.5231(3) 0.2759(7) 0.2194(2) 0.0245(15) Uani d . . . 1.0 . .
C C32 0.5438(3) 0.3973(7) 0.2414(2) 0.0269(16) Uani d . . . 1.0 . .
H H32 0.53173 0.493931 0.23395 0.032 Uiso calc U . R 1.0 . .
C C33 0.5837(3) 0.3562(9) 0.2766(2) 0.0347(18) Uani d . . . 1.0 . .
H H33 0.603378 0.41856 0.298624 0.042 Uiso calc U . R 1.0 . .
C C34 0.5890(3) 0.2112(8) 0.2754(2) 0.0325(17) Uani d . . . 1.0 . .
H H34 0.613303 0.153764 0.296463 0.039 Uiso calc U . R 1.0 . .
C C35 0.5529(3) 0.1598(8) 0.2399(2) 0.0273(16) Uani d . . . 1.0 . .
H H35 0.547976 0.061098 0.231396 0.033 Uiso calc U . R 1.0 . .
C C36 0.6466(3) 0.3509(8) 0.1656(2) 0.0286(16) Uani d . . . 1.0 . .
H H36 0.621564 0.385239 0.140229 0.034 Uiso calc U . R 1.0 . .
C C37 0.6755(3) 0.4332(7) 0.1977(2) 0.0262(15) Uani d . . . 1.0 . .
H H37 0.673808 0.535967 0.199379 0.031 Uiso calc U . R 1.0 . .
C C38 0.7068(3) 0.3452(8) 0.2274(2) 0.0298(16) Uani d . . . 1.0 . .
H H38 0.731878 0.374184 0.253376 0.036 Uiso calc U . R 1.0 . .
C C39 0.6965(3) 0.2082(7) 0.2130(3) 0.0307(17) Uani d . . . 1.0 . .
H H39 0.713691 0.12362 0.227292 0.037 Uiso calc U . R 1.0 . .
C C40 0.6602(3) 0.2101(8) 0.1752(2) 0.0276(16) Uani d . . . 1.0 . .
H H40 0.647151 0.128359 0.157704 0.033 Uiso calc U . R 1.0 . .
C C41 0.5149(3) 0.1250(7) 0.0492(2) 0.0277(16) Uani d . . . 1.0 . .
H H41 0.520548 0.02348 0.053011 0.033 Uiso calc U . R 1.0 . .
C C42 0.5440(3) 0.2287(9) 0.0746(2) 0.0321(17) Uani d . . . 1.0 . .
H H42 0.573419 0.213227 0.099574 0.039 Uiso calc U . R 1.0 . .
C C43 0.5235(3) 0.3592(7) 0.0586(2) 0.0248(15) Uani d . . . 1.0 . .
H H43 0.535481 0.451923 0.070115 0.03 Uiso calc U . R 1.0 . .
C C44 0.4824(3) 0.3313(7) 0.0234(2) 0.0251(15) Uani d . . . 1.0 . .
H H44 0.460826 0.402605 0.005249 0.03 Uiso calc U . R 1.0 . .
C C45 0.4767(3) 0.1887(8) 0.0177(2) 0.0286(16) Uani d . . . 1.0 . .
H H45 0.450553 0.140965 -0.004823 0.034 Uiso calc U . R 1.0 . .
C C46 0.6230(3) 0.3757(7) -0.0089(2) 0.0202(14) Uani d . . . 1.0 . .
H H46 0.628745 0.475816 -0.002392 0.024 Uiso calc U . R 1.0 . .
C C47 0.6511(3) 0.2647(7) 0.0144(2) 0.0194(13) Uani d . . . 1.0 . .
C C48 0.6297(3) 0.1395(7) -0.0059(2) 0.0246(15) Uani d . . . 1.0 . .
H H48 0.641285 0.044008 0.00328 0.03 Uiso calc U . R 1.0 . .
C C49 0.5892(3) 0.1743(8) -0.0404(2) 0.0267(15) Uani d . . . 1.0 . .
H H49 0.566926 0.107738 -0.059921 0.032 Uiso calc U . R 1.0 . .
C C50 0.5849(3) 0.3197(8) -0.0427(2) 0.0259(15) Uani d . . . 1.0 . .
H H50 0.559143 0.373471 -0.063934 0.031 Uiso calc U . R 1.0 . .
C C51 0.6906(3) 0.2743(6) 0.0522(2) 0.0192(13) Uani d . . . 1.0 . .
C C52 0.7134(3) 0.4000(7) 0.0718(2) 0.0238(14) Uani d . . . 1.0 . .
H H52 0.70353 0.495459 0.061645 0.029 Uiso calc U . R 1.0 . .
C C53 0.7176(3) 0.1655(6) 0.0765(2) 0.0218(14) Uani d . . . 1.0 . .
H H53 0.711006 0.065306 0.070421 0.026 Uiso calc U . R 1.0 . .
C C54 0.7526(3) 0.3654(7) 0.1079(2) 0.0234(14) Uani d . . . 1.0 . .
H H54 0.773714 0.431653 0.128078 0.028 Uiso calc U . R 1.0 . .
C C55 0.7544(3) 0.2187(7) 0.1108(2) 0.0239(15) Uani d . . . 1.0 . .
H H55 0.777023 0.163611 0.133413 0.029 Uiso calc U . R 1.0 . .
C C56 0.8742(3) 0.3217(11) 0.0584(3) 0.046(2) Uani d . . . 1.0 . .
H H56 0.899398 0.351745 0.084228 0.055 Uiso calc U . R 1.0 . .
C C57 0.8614(4) 0.1828(9) 0.0476(3) 0.047(2) Uani d . . . 1.0 . .
H H57 0.877827 0.0981 0.062206 0.057 Uiso calc U . R 1.0 . .
C C58 0.8466(4) 0.4080(9) 0.0299(3) 0.041(2) Uani d . . . 1.0 . .
H H58 0.848087 0.510899 0.031069 0.049 Uiso calc U . R 1.0 . .
C C59 0.8230(3) 0.1913(8) 0.0080(3) 0.0341(18) Uani d . . . 1.0 . .
H H59 0.807518 0.113414 -0.010371 0.041 Uiso calc U . R 1.0 . .
C C60 0.8171(4) 0.3324(9) -0.0003(3) 0.0367(18) Uani d . . . 1.0 . .
H H60 0.792904 0.371986 -0.025265 0.044 Uiso calc U . R 1.0 . .
C C61 0.5429(4) 0.2694(9) 0.5548(3) 0.040(2) Uani d . . . 1.0 . .
C C62 0.7591(4) 0.2488(8) 0.5342(3) 0.0392(19) Uani d . . . 1.0 . .
C C63 0.7080(3) 0.2948(8) 0.3861(3) 0.0311(17) Uani d . . . 1.0 . .
C C64 0.9253(3) 0.2696(8) 0.3668(3) 0.0323(17) Uani d . . . 1.0 . .
F F7 0.6640(2) 0.3701(6) 0.36858(18) 0.0518(14) Uani d . . . 1.0 . .
F F8 0.6872(2) 0.1721(5) 0.39524(19) 0.0524(14) Uani d . . . 1.0 . .
F F9 0.7290(2) 0.3542(5) 0.42126(16) 0.0483(13) Uani d . . . 1.0 . .
F F10 0.9112(2) 0.3598(7) 0.33697(17) 0.0584(16) Uani d . . . 1.0 . .
F F11 0.9342(2) 0.1472(6) 0.3498(2) 0.0633(17) Uani d . . . 1.0 . .
F F12 0.9759(2) 0.3079(6) 0.38787(17) 0.0524(14) Uani d . . . 1.0 . .
Fe Fe2 0.22873(4) 0.26534(10) 0.34755(3) 0.0226(2) Uani d . . . 1.0 . .
Fe Fe1 0.45089(4) 0.26342(11) 0.38952(3) 0.0257(2) Uani d . . . 1.0 . .
Fe Fe4 0.39518(4) 0.26409(11) 0.18027(3) 0.0242(2) Uani d . . . 1.0 . .
Fe Fe3 0.61720(4) 0.29485(9) 0.22272(3) 0.0193(2) Uani d . . . 1.0 . .
Fe Fe6 0.56225(4) 0.25030(9) 0.01396(3) 0.0177(2) Uani d . . . 1.0 . .
Fe Fe5 0.78413(4) 0.28187(11) 0.05587(3) 0.0223(2) Uani d . . . 1.0 . .
N N2 0.8146(2) 0.1940(6) 0.37503(19) 0.0243(13) Uani d . . . 1.0 . .
S S1 0.59768(8) 0.26221(19) 0.51682(6) 0.0312(4) Uani d . . . 1.0 . .
S S2 0.70241(8) 0.2302(2) 0.56978(6) 0.0309(4) Uani d . . . 1.0 . .
S S3 0.76435(8) 0.28006(18) 0.34936(6) 0.0262(4) Uani d . . . 1.0 . .
S S4 0.86876(7) 0.25731(17) 0.40303(6) 0.0244(4) Uani d . . . 1.0 . .
O O5 0.7776(2) 0.4197(5) 0.33978(18) 0.0333(12) Uani d . . . 1.0 . .
O O6 0.7369(2) 0.1921(6) 0.31745(18) 0.0403(14) Uani d . . . 1.0 . .
O O7 0.8632(2) 0.3949(5) 0.41714(18) 0.0369(14) Uani d . . . 1.0 . .
O O8 0.8905(2) 0.1556(6) 0.43277(19) 0.0452(15) Uani d . . . 1.0 . .
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'
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F15 C65 F14 . . 112.1(9) ?
F13A C65 F14A . . 108.(2) ?
F15 C65 F13 . . 106.8(8) ?
F14 C65 F13 . . 107.5(7) ?
F13A C65 F15A . . 97.4(17) ?
F14A C65 F15A . . 88.6(18) ?
F13A C65 S5 . . 133.6(13) ?
F15 C65 S5 . . 111.2(6) ?
F14 C65 S5 . . 112.2(7) ?
F14A C65 S5 . . 111.4(17) ?
F13 C65 S5 . . 106.8(6) ?
F15A C65 S5 . . 107.0(9) ?
F17A C66 F18A . . 114.(3) ?
F16 C66 F18 . . 108.5(8) ?
F17A C66 F16A . . 106.(3) ?
F18A C66 F16A . . 111.(3) ?
F16 C66 F17 . . 107.7(8) ?
F18 C66 F17 . . 107.4(7) ?
F17A C66 S6 . . 106.(2) ?
F18A C66 S6 . . 108.5(14) ?
F16 C66 S6 . . 111.7(6) ?
F18 C66 S6 . . 108.8(6) ?
F16A C66 S6 . . 112.(3) ?
F17 C66 S6 . . 112.5(6) ?
O9A S5 O10A . . 126.(2) ?
O9 S5 O10 . . 116.3(5) ?
O9 S5 N3 . . 116.9(4) ?
O10 S5 N3 . . 107.0(4) ?
O9A S5 N3A . . 108.0(19) ?
O10A S5 N3A . . 119.0(19) ?
O9A S5 C65 . . 90.1(16) ?
O10A S5 C65 . . 110.0(14) ?
O9 S5 C65 . . 107.5(4) ?
O10 S5 C65 . . 104.2(4) ?
N3 S5 C65 . . 103.4(4) ?
N3A S5 C65 . . 95.4(12) ?
O11 S6 O12 . . 121.5(5) ?
O11 S6 N3 . . 119.9(4) ?
O12 S6 N3 . . 103.3(4) ?
O12A S6 O11A . . 111.5(19) ?
O12A S6 N3A . . 125.0(19) ?
O11A S6 N3A . . 91.2(15) ?
O12A S6 C66 . . 118.5(15) ?
O11 S6 C66 . . 105.5(4) ?
O12 S6 C66 . . 102.4(4) ?
N3 S6 C66 . . 101.0(4) ?
O11A S6 C66 . . 101.0(12) ?
N3A S6 C66 . . 104.1(11) ?
S5 N3 S6 . . 121.8(4) ?
S5 N3A S6 . . 113.8(17) ?
S1 N1 S2 . . 124.3(4) ?
S1 N1A S2 . . 110.(3) ?
C2 C1 C5 . . 108.7(7) ?
C2 C1 Fe2 . . 69.7(4) ?
C5 C1 Fe2 . . 69.7(4) ?
C2 C1 H1 . . 125.7 ?
C5 C1 H1 . . 125.7 ?
Fe2 C1 H1 . . 125.7 ?
C3 C2 C1 . . 108.1(8) ?
C3 C2 Fe2 . . 69.6(5) ?
C1 C2 Fe2 . . 70.3(4) ?
C3 C2 H2 . . 125.9 ?
C1 C2 H2 . . 125.9 ?
Fe2 C2 H2 . . 125.9 ?
C2 C3 C4 . . 108.3(7) ?
C2 C3 Fe2 . . 70.5(5) ?
C4 C3 Fe2 . . 70.0(5) ?
C2 C3 H3 . . 125.9 ?
C4 C3 H3 . . 125.9 ?
Fe2 C3 H3 . . 125.9 ?
C5 C4 C3 . . 107.6(7) ?
C5 C4 Fe2 . . 70.0(4) ?
C3 C4 Fe2 . . 69.2(4) ?
C5 C4 H4 . . 126.2 ?
C3 C4 H4 . . 126.2 ?
Fe2 C4 H4 . . 126.2 ?
C4 C5 C1 . . 107.3(7) ?
C4 C5 Fe2 . . 69.7(4) ?
C1 C5 Fe2 . . 70.0(4) ?
C4 C5 H5 . . 126.3 ?
C1 C5 H5 . . 126.3 ?
Fe2 C5 H5 . . 126.3 ?
C10 C6 C7 . . 108.4(7) ?
C10 C6 Fe2 . . 69.8(4) ?
C7 C6 Fe2 . . 69.0(4) ?
C10 C6 H6 . . 125.8 ?
C7 C6 H6 . . 125.8 ?
Fe2 C6 H6 . . 125.8 ?
C6 C7 C8 . . 107.7(6) ?
C6 C7 Fe2 . . 70.3(4) ?
C8 C7 Fe2 . . 69.9(4) ?
C6 C7 H7 . . 126.2 ?
C8 C7 H7 . . 126.2 ?
Fe2 C7 H7 . . 126.2 ?
C7 C8 C9 . . 107.5(6) ?
C7 C8 C11 . . 127.4(6) ?
C9 C8 C11 . . 124.9(6) ?
C7 C8 Fe2 . . 68.9(4) ?
C9 C8 Fe2 . . 69.6(4) ?
C11 C8 Fe2 . . 122.5(5) ?
C10 C9 C8 . . 107.1(6) ?
C10 C9 Fe2 . . 69.7(4) ?
C8 C9 Fe2 . . 69.2(4) ?
C10 C9 H9 . . 126.4 ?
C8 C9 H9 . . 126.4 ?
Fe2 C9 H9 . . 126.4 ?
C6 C10 C9 . . 109.3(7) ?
C6 C10 Fe2 . . 70.1(4) ?
C9 C10 Fe2 . . 69.9(4) ?
C6 C10 H10 . . 125.3 ?
C9 C10 H10 . . 125.3 ?
Fe2 C10 H10 . . 125.3 ?
C15 C11 C12 . . 106.6(6) ?
C15 C11 C8 . . 128.2(6) ?
C12 C11 C8 . . 124.8(6) ?
C15 C11 Fe1 . . 68.0(4) ?
C12 C11 Fe1 . . 67.7(4) ?
C8 C11 Fe1 . . 123.9(5) ?
C11 C12 C13 . . 108.8(6) ?
C11 C12 Fe1 . . 72.6(4) ?
C13 C12 Fe1 . . 68.8(4) ?
C11 C12 H12 . . 125.6 ?
C13 C12 H12 . . 125.6 ?
Fe1 C12 H12 . . 125.6 ?
C14 C13 C12 . . 106.4(6) ?
C14 C13 Fe1 . . 69.4(4) ?
C12 C13 Fe1 . . 70.6(4) ?
C14 C13 H13 . . 126.8 ?
C12 C13 H13 . . 126.8 ?
Fe1 C13 H13 . . 126.8 ?
C15 C14 C13 . . 109.0(6) ?
C15 C14 Fe1 . . 71.4(4) ?
C13 C14 Fe1 . . 70.0(4) ?
C15 C14 H14 . . 125.5 ?
C13 C14 H14 . . 125.5 ?
Fe1 C14 H14 . . 125.5 ?
C14 C15 C11 . . 109.1(6) ?
C14 C15 Fe1 . . 68.8(4) ?
C11 C15 Fe1 . . 72.8(4) ?
C14 C15 H15 . . 125.4 ?
C11 C15 H15 . . 125.4 ?
Fe1 C15 H15 . . 125.4 ?
C20 C16 C17 . . 111.1(8) ?
C20 C16 Fe1 . . 72.5(5) ?
C17 C16 Fe1 . . 69.7(4) ?
C20 C16 H16 . . 124.4 ?
C17 C16 H16 . . 124.4 ?
Fe1 C16 H16 . . 124.4 ?
C16 C17 C18 . . 104.7(8) ?
C16 C17 Fe1 . . 70.6(5) ?
C18 C17 Fe1 . . 68.3(5) ?
C16 C17 H17 . . 127.6 ?
C18 C17 H17 . . 127.6 ?
Fe1 C17 H17 . . 127.6 ?
C19 C18 C17 . . 103.8(7) ?
C19 C18 Fe1 . . 70.6(5) ?
C17 C18 Fe1 . . 69.5(4) ?
C19 C18 H18 . . 128.0 ?
C17 C18 H18 . . 128.0 ?
Fe1 C18 H18 . . 128.0 ?
C20 C19 C18 . . 110.4(9) ?
C20 C19 Fe1 . . 72.6(5) ?
C18 C19 Fe1 . . 68.9(5) ?
C20 C19 H19 . . 124.8 ?
C18 C19 H19 . . 124.8 ?
Fe1 C19 H19 . . 124.8 ?
C16 C20 C19 . . 109.9(9) ?
C16 C20 Fe1 . . 70.5(5) ?
C19 C20 Fe1 . . 70.1(5) ?
C16 C20 H20 . . 125.1 ?
C19 C20 H20 . . 125.1 ?
Fe1 C20 H20 . . 125.1 ?
C22 C21 C25 . . 107.9(8) ?
C22 C21 Fe4 . . 69.5(5) ?
C25 C21 Fe4 . . 70.2(5) ?
C22 C21 H21 . . 126.1 ?
C25 C21 H21 . . 126.1 ?
Fe4 C21 H21 . . 126.1 ?
C23 C22 C21 . . 109.1(8) ?
C23 C22 Fe4 . . 71.1(5) ?
C21 C22 Fe4 . . 70.2(5) ?
C23 C22 H22 . . 125.5 ?
C21 C22 H22 . . 125.5 ?
Fe4 C22 H22 . . 125.5 ?
C22 C23 C24 . . 107.9(9) ?
C22 C23 Fe4 . . 69.0(5) ?
C24 C23 Fe4 . . 70.2(5) ?
C22 C23 H23 . . 126.1 ?
C24 C23 H23 . . 126.1 ?
Fe4 C23 H23 . . 126.1 ?
C23 C24 C25 . . 109.7(8) ?
C23 C24 Fe4 . . 70.1(4) ?
C25 C24 Fe4 . . 69.9(4) ?
C23 C24 H24 . . 125.1 ?
C25 C24 H24 . . 125.1 ?
Fe4 C24 H24 . . 125.1 ?
C24 C25 C21 . . 105.4(8) ?
C24 C25 Fe4 . . 69.7(4) ?
C21 C25 Fe4 . . 68.5(4) ?
C24 C25 H25 . . 127.3 ?
C21 C25 H25 . . 127.3 ?
Fe4 C25 H25 . . 127.3 ?
C30 C26 C27 . . 107.9(7) ?
C30 C26 Fe4 . . 69.3(4) ?
C27 C26 Fe4 . . 68.8(4) ?
C30 C26 H26 . . 126.0 ?
C27 C26 H26 . . 126.0 ?
Fe4 C26 H26 . . 126.0 ?
C26 C27 C28 . . 107.8(6) ?
C26 C27 Fe4 . . 70.5(4) ?
C28 C27 Fe4 . . 69.4(4) ?
C26 C27 H27 . . 126.1 ?
C28 C27 H27 . . 126.1 ?
Fe4 C27 H27 . . 126.1 ?
C29 C28 C31 . . 126.8(7) ?
C29 C28 C27 . . 106.9(6) ?
C31 C28 C27 . . 126.0(7) ?
C29 C28 Fe4 . . 69.1(4) ?
C31 C28 Fe4 . . 121.9(5) ?
C27 C28 Fe4 . . 69.2(4) ?
C30 C29 C28 . . 108.3(7) ?
C30 C29 Fe4 . . 70.3(4) ?
C28 C29 Fe4 . . 69.7(4) ?
C30 C29 H29 . . 125.9 ?
C28 C29 H29 . . 125.9 ?
Fe4 C29 H29 . . 125.9 ?
C29 C30 C26 . . 109.1(7) ?
C29 C30 Fe4 . . 69.4(4) ?
C26 C30 Fe4 . . 70.6(4) ?
C29 C30 H30 . . 125.4 ?
C26 C30 H30 . . 125.4 ?
Fe4 C30 H30 . . 125.4 ?
C32 C31 C28 . . 126.3(7) ?
C32 C31 C35 . . 107.7(6) ?
C28 C31 C35 . . 125.6(7) ?
C32 C31 Fe3 . . 68.1(4) ?
C28 C31 Fe3 . . 124.2(5) ?
C35 C31 Fe3 . . 67.7(4) ?
C31 C32 C33 . . 108.0(6) ?
C31 C32 Fe3 . . 72.6(4) ?
C33 C32 Fe3 . . 68.2(4) ?
C31 C32 H32 . . 126.0 ?
C33 C32 H32 . . 126.0 ?
Fe3 C32 H32 . . 126.0 ?
C34 C33 C32 . . 107.7(7) ?
C34 C33 Fe3 . . 69.3(4) ?
C32 C33 Fe3 . . 71.4(4) ?
C34 C33 H33 . . 126.1 ?
C32 C33 H33 . . 126.1 ?
Fe3 C33 H33 . . 126.1 ?
C33 C34 C35 . . 109.1(7) ?
C33 C34 Fe3 . . 70.2(4) ?
C35 C34 Fe3 . . 71.7(4) ?
C33 C34 H34 . . 125.4 ?
C35 C34 H34 . . 125.4 ?
Fe3 C34 H34 . . 125.4 ?
C34 C35 C31 . . 107.3(7) ?
C34 C35 Fe3 . . 67.9(4) ?
C31 C35 Fe3 . . 72.6(4) ?
C34 C35 H35 . . 126.4 ?
C31 C35 H35 . . 126.4 ?
Fe3 C35 H35 . . 126.4 ?
C37 C36 C40 . . 108.0(6) ?
C37 C36 Fe3 . . 71.1(4) ?
C40 C36 Fe3 . . 69.1(4) ?
C37 C36 H36 . . 126.0 ?
C40 C36 H36 . . 126.0 ?
Fe3 C36 H36 . . 126.0 ?
C36 C37 C38 . . 108.3(6) ?
C36 C37 Fe3 . . 69.6(4) ?
C38 C37 Fe3 . . 69.9(4) ?
C36 C37 H37 . . 125.9 ?
C38 C37 H37 . . 125.9 ?
Fe3 C37 H37 . . 125.9 ?
C37 C38 C39 . . 107.0(6) ?
C37 C38 Fe3 . . 70.8(4) ?
C39 C38 Fe3 . . 68.3(4) ?
C37 C38 H38 . . 126.5 ?
C39 C38 H38 . . 126.5 ?
Fe3 C38 H38 . . 126.5 ?
C40 C39 C38 . . 109.4(6) ?
C40 C39 Fe3 . . 70.7(4) ?
C38 C39 Fe3 . . 71.7(4) ?
C40 C39 H39 . . 125.3 ?
C38 C39 H39 . . 125.3 ?
Fe3 C39 H39 . . 125.3 ?
C39 C40 C36 . . 107.3(6) ?
C39 C40 Fe3 . . 69.7(4) ?
C36 C40 Fe3 . . 70.7(4) ?
C39 C40 H40 . . 126.3 ?
C36 C40 H40 . . 126.3 ?
Fe3 C40 H40 . . 126.3 ?
C45 C41 C42 . . 108.6(6) ?
C45 C41 Fe6 . . 70.5(4) ?
C42 C41 Fe6 . . 69.5(4) ?
C45 C41 H41 . . 125.7 ?
C42 C41 H41 . . 125.7 ?
Fe6 C41 H41 . . 125.7 ?
C41 C42 C43 . . 107.9(6) ?
C41 C42 Fe6 . . 69.9(4) ?
C43 C42 Fe6 . . 70.0(4) ?
C41 C42 H42 . . 126.1 ?
C43 C42 H42 . . 126.1 ?
Fe6 C42 H42 . . 126.1 ?
C44 C43 C42 . . 106.4(6) ?
C44 C43 Fe6 . . 69.3(4) ?
C42 C43 Fe6 . . 69.1(4) ?
C44 C43 H43 . . 126.8 ?
C42 C43 H43 . . 126.8 ?
Fe6 C43 H43 . . 126.8 ?
C45 C44 C43 . . 109.8(6) ?
C45 C44 Fe6 . . 70.8(4) ?
C43 C44 Fe6 . . 70.2(4) ?
C45 C44 H44 . . 125.1 ?
C43 C44 H44 . . 125.1 ?
Fe6 C44 H44 . . 125.1 ?
C44 C45 C41 . . 107.3(6) ?
C44 C45 Fe6 . . 69.2(4) ?
C41 C45 Fe6 . . 69.4(4) ?
C44 C45 H45 . . 126.3 ?
C41 C45 H45 . . 126.3 ?
Fe6 C45 H45 . . 126.3 ?
C47 C46 C50 . . 108.4(6) ?
C47 C46 Fe6 . . 69.4(4) ?
C50 C46 Fe6 . . 70.1(4) ?
C47 C46 H46 . . 125.8 ?
C50 C46 H46 . . 125.8 ?
Fe6 C46 H46 . . 125.8 ?
C46 C47 C51 . . 127.0(6) ?
C46 C47 C48 . . 106.8(6) ?
C51 C47 C48 . . 126.1(6) ?
C46 C47 Fe6 . . 69.7(3) ?
C51 C47 Fe6 . . 123.4(5) ?
C48 C47 Fe6 . . 69.3(4) ?
C49 C48 C47 . . 108.5(6) ?
C49 C48 Fe6 . . 70.2(4) ?
C47 C48 Fe6 . . 69.3(4) ?
C49 C48 H48 . . 125.8 ?
C47 C48 H48 . . 125.8 ?
Fe6 C48 H48 . . 125.8 ?
C48 C49 C50 . . 108.4(6) ?
C48 C49 Fe6 . . 69.5(4) ?
C50 C49 Fe6 . . 70.0(4) ?
C48 C49 H49 . . 125.8 ?
C50 C49 H49 . . 125.8 ?
Fe6 C49 H49 . . 125.8 ?
C49 C50 C46 . . 108.0(6) ?
C49 C50 Fe6 . . 69.6(4) ?
C46 C50 Fe6 . . 69.2(4) ?
C49 C50 H50 . . 126.0 ?
C46 C50 H50 . . 126.0 ?
Fe6 C50 H50 . . 126.0 ?
C53 C51 C47 . . 127.9(6) ?
C53 C51 C52 . . 106.1(6) ?
C47 C51 C52 . . 126.0(6) ?
C53 C51 Fe5 . . 67.6(4) ?
C47 C51 Fe5 . . 126.0(5) ?
C52 C51 Fe5 . . 68.5(4) ?
C54 C52 C51 . . 108.6(6) ?
C54 C52 Fe5 . . 68.4(4) ?
C51 C52 Fe5 . . 71.5(4) ?
C54 C52 H52 . . 125.7 ?
C51 C52 H52 . . 125.7 ?
Fe5 C52 H52 . . 125.7 ?
C55 C53 C51 . . 110.1(6) ?
C55 C53 Fe5 . . 69.4(4) ?
C51 C53 Fe5 . . 73.0(4) ?
C55 C53 H53 . . 124.9 ?
C51 C53 H53 . . 124.9 ?
Fe5 C53 H53 . . 124.9 ?
C52 C54 C55 . . 107.4(6) ?
C52 C54 Fe5 . . 71.3(4) ?
C55 C54 Fe5 . . 69.4(4) ?
C52 C54 H54 . . 126.3 ?
C55 C54 H54 . . 126.3 ?
Fe5 C54 H54 . . 126.3 ?
C53 C55 C54 . . 107.7(6) ?
C53 C55 Fe5 . . 70.4(4) ?
C54 C55 Fe5 . . 69.8(4) ?
C53 C55 H55 . . 126.1 ?
C54 C55 H55 . . 126.1 ?
Fe5 C55 H55 . . 126.1 ?
C58 C56 C57 . . 110.9(8) ?
C58 C56 Fe5 . . 72.5(5) ?
C57 C56 Fe5 . . 68.7(5) ?
C58 C56 H56 . . 124.5 ?
C57 C56 H56 . . 124.5 ?
Fe5 C56 H56 . . 124.5 ?
C56 C57 C59 . . 104.3(7) ?
C56 C57 Fe5 . . 71.4(5) ?
C59 C57 Fe5 . . 69.0(4) ?
C56 C57 H57 . . 127.7 ?
C59 C57 H57 . . 127.7 ?
Fe5 C57 H57 . . 127.7 ?
C60 C58 C56 . . 108.3(9) ?
C60 C58 Fe5 . . 69.9(5) ?
C56 C58 Fe5 . . 70.2(5) ?
C60 C58 H58 . . 125.9 ?
C56 C58 H58 . . 125.9 ?
Fe5 C58 H58 . . 125.9 ?
C60 C59 C57 . . 104.8(7) ?
C60 C59 Fe5 . . 71.4(4) ?
C57 C59 Fe5 . . 69.1(4) ?
C60 C59 H59 . . 127.5 ?
C57 C59 H59 . . 127.5 ?
Fe5 C59 H59 . . 127.5 ?
C58 C60 C59 . . 111.6(8) ?
C58 C60 Fe5 . . 72.8(5) ?
C59 C60 Fe5 . . 69.1(5) ?
C58 C60 H60 . . 124.2 ?
C59 C60 H60 . . 124.2 ?
Fe5 C60 H60 . . 124.2 ?
F3A C61 F2A . . 137.(4) ?
F2 C61 F1 . . 109.3(7) ?
F2 C61 F3 . . 105.9(8) ?
F1 C61 F3 . . 104.7(8) ?
F3A C61 F1A . . 108.(4) ?
F2A C61 F1A . . 95.(3) ?
F3A C61 S1 . . 116.(3) ?
F2A C61 S1 . . 99.(2) ?
F2 C61 S1 . . 114.0(7) ?
F1 C61 S1 . . 110.8(7) ?
F3 C61 S1 . . 111.7(5) ?
F1A C61 S1 . . 90.5(14) ?
F6 C62 F4 . . 111.2(8) ?
F6 C62 F5 . . 107.5(8) ?
F4 C62 F5 . . 108.2(9) ?
F5A C62 F6A . . 105.(3) ?
F5A C62 F4A . . 106.(2) ?
F6A C62 F4A . . 101.(3) ?
F5A C62 S2 . . 113.0(19) ?
F6 C62 S2 . . 110.1(7) ?
F4 C62 S2 . . 109.9(6) ?
F5 C62 S2 . . 110.0(6) ?
F6A C62 S2 . . 110.(3) ?
F4A C62 S2 . . 120.7(17) ?
F9 C63 F7 . . 108.4(7) ?
F9 C63 F8 . . 108.2(7) ?
F7 C63 F8 . . 108.5(6) ?
F9 C63 S3 . . 111.4(5) ?
F7 C63 S3 . . 109.0(6) ?
F8 C63 S3 . . 111.2(5) ?
F10 C64 F12 . . 108.4(7) ?
F10 C64 F11 . . 109.5(7) ?
F12 C64 F11 . . 107.1(6) ?
F10 C64 S4 . . 111.7(5) ?
F12 C64 S4 . . 109.4(6) ?
F11 C64 S4 . . 110.5(6) ?
C7 Fe2 C3 . . 119.3(3) ?
C7 Fe2 C8 . . 41.2(3) ?
C3 Fe2 C8 . . 108.1(3) ?
C7 Fe2 C10 . . 68.3(3) ?
C3 Fe2 C10 . . 165.1(4) ?
C8 Fe2 C10 . . 68.3(3) ?
C7 Fe2 C6 . . 40.7(3) ?
C3 Fe2 C6 . . 153.6(4) ?
C8 Fe2 C6 . . 68.5(3) ?
C10 Fe2 C6 . . 40.1(3) ?
C7 Fe2 C9 . . 69.2(3) ?
C3 Fe2 C9 . . 127.5(4) ?
C8 Fe2 C9 . . 41.2(3) ?
C10 Fe2 C9 . . 40.4(3) ?
C6 Fe2 C9 . . 68.2(3) ?
C7 Fe2 C4 . . 154.2(3) ?
C3 Fe2 C4 . . 40.8(4) ?
C8 Fe2 C4 . . 119.8(3) ?
C10 Fe2 C4 . . 127.2(3) ?
C6 Fe2 C4 . . 164.0(4) ?
C9 Fe2 C4 . . 108.1(3) ?
C7 Fe2 C2 . . 107.7(3) ?
C3 Fe2 C2 . . 39.9(4) ?
C8 Fe2 C2 . . 126.8(3) ?
C10 Fe2 C2 . . 153.7(3) ?
C6 Fe2 C2 . . 119.8(3) ?
C9 Fe2 C2 . . 164.8(3) ?
C4 Fe2 C2 . . 67.8(3) ?
C7 Fe2 C5 . . 163.7(3) ?
C3 Fe2 C5 . . 68.1(3) ?
C8 Fe2 C5 . . 154.0(3) ?
C10 Fe2 C5 . . 108.3(3) ?
C6 Fe2 C5 . . 126.7(3) ?
C9 Fe2 C5 . . 119.3(3) ?
C4 Fe2 C5 . . 40.3(3) ?
C2 Fe2 C5 . . 67.8(3) ?
C7 Fe2 C1 . . 126.4(3) ?
C3 Fe2 C1 . . 67.1(3) ?
C8 Fe2 C1 . . 164.0(3) ?
C10 Fe2 C1 . . 120.2(3) ?
C6 Fe2 C1 . . 108.5(3) ?
C9 Fe2 C1 . . 153.7(3) ?
C4 Fe2 C1 . . 67.4(3) ?
C2 Fe2 C1 . . 39.9(3) ?
C5 Fe2 C1 . . 40.3(3) ?
C14 Fe1 C13 . . 40.6(3) ?
C14 Fe1 C18 . . 108.9(3) ?
C13 Fe1 C18 . . 129.0(4) ?
C14 Fe1 C17 . . 133.4(3) ?
C13 Fe1 C17 . . 170.6(3) ?
C18 Fe1 C17 . . 42.2(4) ?
C14 Fe1 C12 . . 67.4(3) ?
C13 Fe1 C12 . . 40.6(3) ?
C18 Fe1 C12 . . 167.6(4) ?
C17 Fe1 C12 . . 148.6(3) ?
C14 Fe1 C19 . . 118.2(4) ?
C13 Fe1 C19 . . 108.1(4) ?
C18 Fe1 C19 . . 40.5(4) ?
C17 Fe1 C19 . . 67.2(4) ?
C12 Fe1 C19 . . 129.6(4) ?
C14 Fe1 C15 . . 39.8(3) ?
C13 Fe1 C15 . . 67.7(3) ?
C18 Fe1 C15 . . 118.7(3) ?
C17 Fe1 C15 . . 112.3(3) ?
C12 Fe1 C15 . . 66.7(3) ?
C19 Fe1 C15 . . 151.3(4) ?
C14 Fe1 C16 . . 172.7(3) ?
C13 Fe1 C16 . . 146.6(3) ?
C18 Fe1 C16 . . 67.3(3) ?
C17 Fe1 C16 . . 39.7(3) ?
C12 Fe1 C16 . . 117.6(3) ?
C19 Fe1 C16 . . 63.4(4) ?
C15 Fe1 C16 . . 135.7(3) ?
C14 Fe1 C20 . . 148.3(4) ?
C13 Fe1 C20 . . 116.1(3) ?
C18 Fe1 C20 . . 66.3(4) ?
C17 Fe1 C20 . . 65.5(4) ?
C12 Fe1 C20 . . 110.1(3) ?
C19 Fe1 C20 . . 37.3(4) ?
C15 Fe1 C20 . . 170.8(4) ?
C16 Fe1 C20 . . 37.1(3) ?
C14 Fe1 C11 . . 66.5(3) ?
C13 Fe1 C11 . . 67.5(3) ?
C18 Fe1 C11 . . 151.2(4) ?
C17 Fe1 C11 . . 118.9(3) ?
C12 Fe1 C11 . . 39.7(3) ?
C19 Fe1 C11 . . 167.7(4) ?
C15 Fe1 C11 . . 39.2(2) ?
C16 Fe1 C11 . . 113.5(3) ?
C20 Fe1 C11 . . 133.0(3) ?
C22 Fe4 C21 . . 40.3(4) ?
C22 Fe4 C29 . . 119.2(4) ?
C21 Fe4 C29 . . 153.2(4) ?
C22 Fe4 C27 . . 128.0(4) ?
C21 Fe4 C27 . . 108.0(3) ?
C29 Fe4 C27 . . 69.1(3) ?
C22 Fe4 C28 . . 108.1(3) ?
C21 Fe4 C28 . . 118.8(3) ?
C29 Fe4 C28 . . 41.2(3) ?
C27 Fe4 C28 . . 41.3(3) ?
C22 Fe4 C30 . . 152.9(4) ?
C21 Fe4 C30 . . 165.3(4) ?
C29 Fe4 C30 . . 40.3(3) ?
C27 Fe4 C30 . . 68.3(3) ?
C28 Fe4 C30 . . 68.5(3) ?
C22 Fe4 C23 . . 39.9(4) ?
C21 Fe4 C23 . . 67.6(4) ?
C29 Fe4 C23 . . 108.2(3) ?
C27 Fe4 C23 . . 165.5(4) ?
C28 Fe4 C23 . . 127.4(3) ?
C30 Fe4 C23 . . 119.4(4) ?
C22 Fe4 C24 . . 67.0(4) ?
C21 Fe4 C24 . . 67.7(3) ?
C29 Fe4 C24 . . 127.0(3) ?
C27 Fe4 C24 . . 153.1(3) ?
C28 Fe4 C24 . . 164.6(3) ?
C30 Fe4 C24 . . 108.7(3) ?
C23 Fe4 C24 . . 39.7(3) ?
C22 Fe4 C25 . . 68.6(4) ?
C21 Fe4 C25 . . 41.4(4) ?
C29 Fe4 C25 . . 164.0(3) ?
C27 Fe4 C25 . . 118.6(3) ?
C28 Fe4 C25 . . 153.4(3) ?
C30 Fe4 C25 . . 126.7(3) ?
C23 Fe4 C25 . . 68.0(3) ?
C24 Fe4 C25 . . 40.3(3) ?
C22 Fe4 C26 . . 165.9(4) ?
C21 Fe4 C26 . . 128.1(4) ?
C29 Fe4 C26 . . 68.1(3) ?
C27 Fe4 C26 . . 40.7(3) ?
C28 Fe4 C26 . . 68.7(3) ?
C30 Fe4 C26 . . 40.1(3) ?
C23 Fe4 C26 . . 152.7(4) ?
C24 Fe4 C26 . . 119.6(3) ?
C25 Fe4 C26 . . 107.7(3) ?
C34 Fe3 C33 . . 40.5(3) ?
C34 Fe3 C39 . . 108.9(3) ?
C33 Fe3 C39 . . 131.4(3) ?
C34 Fe3 C40 . . 131.9(3) ?
C33 Fe3 C40 . . 169.9(3) ?
C39 Fe3 C40 . . 39.5(3) ?
C34 Fe3 C35 . . 40.3(3) ?
C33 Fe3 C35 . . 67.9(3) ?
C39 Fe3 C35 . . 116.2(3) ?
C40 Fe3 C35 . . 110.3(3) ?
C34 Fe3 C36 . . 171.6(3) ?
C33 Fe3 C36 . . 147.8(3) ?
C39 Fe3 C36 . . 66.6(3) ?
C40 Fe3 C36 . . 40.2(3) ?
C35 Fe3 C36 . . 134.1(3) ?
C34 Fe3 C32 . . 67.6(3) ?
C33 Fe3 C32 . . 40.4(3) ?
C39 Fe3 C32 . . 170.6(3) ?
C40 Fe3 C32 . . 149.1(3) ?
C35 Fe3 C32 . . 67.3(3) ?
C36 Fe3 C32 . . 118.0(3) ?
C34 Fe3 C38 . . 115.3(3) ?
C33 Fe3 C38 . . 108.8(3) ?
C39 Fe3 C38 . . 40.0(3) ?
C40 Fe3 C38 . . 66.9(3) ?
C35 Fe3 C38 . . 147.0(3) ?
C36 Fe3 C38 . . 66.3(3) ?
C32 Fe3 C38 . . 132.6(3) ?
C34 Fe3 C37 . . 146.8(3) ?
C33 Fe3 C37 . . 116.2(3) ?
C39 Fe3 C37 . . 66.4(3) ?
C40 Fe3 C37 . . 66.8(3) ?
C35 Fe3 C37 . . 172.5(3) ?
C36 Fe3 C37 . . 39.3(3) ?
C32 Fe3 C37 . . 111.4(3) ?
C38 Fe3 C37 . . 39.3(3) ?
C34 Fe3 C31 . . 66.7(3) ?
C33 Fe3 C31 . . 66.8(3) ?
C39 Fe3 C31 . . 148.5(3) ?
C40 Fe3 C31 . . 118.7(3) ?
C35 Fe3 C31 . . 39.6(3) ?
C36 Fe3 C31 . . 113.1(3) ?
C32 Fe3 C31 . . 39.3(3) ?
C38 Fe3 C31 . . 171.3(3) ?
C37 Fe3 C31 . . 134.8(3) ?
C47 Fe6 C48 . . 41.4(3) ?
C47 Fe6 C46 . . 40.9(2) ?
C48 Fe6 C46 . . 68.7(3) ?
C47 Fe6 C44 . . 151.8(3) ?
C48 Fe6 C44 . . 165.8(3) ?
C46 Fe6 C44 . . 118.5(3) ?
C47 Fe6 C42 . . 107.7(3) ?
C48 Fe6 C42 . . 118.7(3) ?
C46 Fe6 C42 . . 128.1(3) ?
C44 Fe6 C42 . . 67.8(3) ?
C47 Fe6 C49 . . 69.0(3) ?
C48 Fe6 C49 . . 40.4(3) ?
C46 Fe6 C49 . . 68.4(3) ?
C44 Fe6 C49 . . 128.3(3) ?
C42 Fe6 C49 . . 152.1(3) ?
C47 Fe6 C41 . . 128.6(3) ?
C48 Fe6 C41 . . 108.7(3) ?
C46 Fe6 C41 . . 166.6(3) ?
C44 Fe6 C41 . . 67.2(3) ?
C42 Fe6 C41 . . 40.6(3) ?
C49 Fe6 C41 . . 118.7(3) ?
C47 Fe6 C50 . . 68.8(3) ?
C48 Fe6 C50 . . 68.1(3) ?
C46 Fe6 C50 . . 40.7(3) ?
C44 Fe6 C50 . . 108.5(3) ?
C42 Fe6 C50 . . 166.3(3) ?
C49 Fe6 C50 . . 40.4(3) ?
C41 Fe6 C50 . . 151.7(3) ?
C47 Fe6 C43 . . 117.6(3) ?
C48 Fe6 C43 . . 152.4(3) ?
C46 Fe6 C43 . . 107.6(3) ?
C44 Fe6 C43 . . 40.5(3) ?
C42 Fe6 C43 . . 40.8(3) ?
C49 Fe6 C43 . . 165.8(3) ?
C41 Fe6 C43 . . 68.3(3) ?
C50 Fe6 C43 . . 127.9(3) ?
C47 Fe6 C45 . . 166.5(3) ?
C48 Fe6 C45 . . 128.3(3) ?
C46 Fe6 C45 . . 151.7(3) ?
C44 Fe6 C45 . . 39.9(3) ?
C42 Fe6 C45 . . 68.0(3) ?
C49 Fe6 C45 . . 108.5(3) ?
C41 Fe6 C45 . . 40.1(3) ?
C50 Fe6 C45 . . 118.4(3) ?
C43 Fe6 C45 . . 68.1(3) ?
C55 Fe5 C59 . . 136.4(3) ?
C55 Fe5 C54 . . 40.8(3) ?
C59 Fe5 C54 . . 174.0(3) ?
C55 Fe5 C57 . . 109.8(3) ?
C59 Fe5 C57 . . 41.9(4) ?
C54 Fe5 C57 . . 132.1(4) ?
C55 Fe5 C53 . . 40.2(3) ?
C59 Fe5 C53 . . 113.5(3) ?
C54 Fe5 C53 . . 67.7(3) ?
C57 Fe5 C53 . . 117.4(3) ?
C55 Fe5 C60 . . 175.9(3) ?
C59 Fe5 C60 . . 39.6(3) ?
C54 Fe5 C60 . . 143.1(3) ?
C57 Fe5 C60 . . 66.7(3) ?
C53 Fe5 C60 . . 138.9(3) ?
C55 Fe5 C56 . . 115.9(3) ?
C59 Fe5 C56 . . 66.7(3) ?
C54 Fe5 C56 . . 109.0(3) ?
C57 Fe5 C56 . . 39.9(4) ?
C53 Fe5 C56 . . 148.0(3) ?
C60 Fe5 C56 . . 62.9(3) ?
C55 Fe5 C52 . . 67.6(3) ?
C59 Fe5 C52 . . 145.7(3) ?
C54 Fe5 C52 . . 40.3(3) ?
C57 Fe5 C52 . . 170.9(4) ?
C53 Fe5 C52 . . 66.8(3) ?
C60 Fe5 C52 . . 116.2(3) ?
C56 Fe5 C52 . . 132.4(3) ?
C55 Fe5 C58 . . 144.1(3) ?
C59 Fe5 C58 . . 65.8(3) ?
C54 Fe5 C58 . . 113.6(3) ?
C57 Fe5 C58 . . 66.1(3) ?
C53 Fe5 C58 . . 174.5(3) ?
C60 Fe5 C58 . . 37.2(3) ?
C56 Fe5 C58 . . 37.3(3) ?
C52 Fe5 C58 . . 110.5(3) ?
C55 Fe5 C51 . . 67.3(3) ?
C59 Fe5 C51 . . 117.1(3) ?
C54 Fe5 C51 . . 67.8(3) ?
C57 Fe5 C51 . . 148.1(3) ?
C53 Fe5 C51 . . 39.4(2) ?
C60 Fe5 C51 . . 114.4(3) ?
C56 Fe5 C51 . . 171.3(3) ?
C52 Fe5 C51 . . 40.0(2) ?
C58 Fe5 C51 . . 135.5(3) ?
S4 N2 S3 . . 125.1(4) ?
O1 S1 O2 . . 121.4(5) ?
O1 S1 N1 . . 117.2(4) ?
O2 S1 N1 . . 108.1(4) ?
O2A S1 O1A . . 105.3(18) ?
O2A S1 N1A . . 118.(2) ?
O1A S1 N1A . . 99.(2) ?
O1 S1 C61 . . 103.8(4) ?
O2 S1 C61 . . 101.3(5) ?
O2A S1 C61 . . 123.2(15) ?
N1 S1 C61 . . 101.5(4) ?
O1A S1 C61 . . 107.4(13) ?
N1A S1 C61 . . 101.1(18) ?
O4A S2 O3A . . 132.(3) ?
O3 S2 O4 . . 117.5(5) ?
O3 S2 N1 . . 117.5(4) ?
O4 S2 N1 . . 106.7(4) ?
O4A S2 N1A . . 129.(3) ?
O3A S2 N1A . . 88.(2) ?
O4A S2 C62 . . 105.(2) ?
O3 S2 C62 . . 104.9(5) ?
O3A S2 C62 . . 100.(2) ?
O4 S2 C62 . . 104.1(4) ?
N1 S2 C62 . . 104.4(4) ?
N1A S2 C62 . . 95.3(15) ?
O6 S3 O5 . . 120.1(4) ?
O6 S3 N2 . . 107.3(3) ?
O5 S3 N2 . . 117.0(3) ?
O6 S3 C63 . . 102.6(4) ?
O5 S3 C63 . . 104.0(3) ?
N2 S3 C63 . . 103.3(3) ?
O7 S4 O8 . . 118.4(4) ?
O7 S4 N2 . . 117.2(3) ?
O8 S4 N2 . . 108.0(3) ?
O7 S4 C64 . . 103.5(4) ?
O8 S4 C64 . . 104.4(4) ?
N2 S4 C64 . . 103.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C65 F13A . 1.27(3) ?
C65 F15 . 1.292(10) ?
C65 F14 . 1.294(11) ?
C65 F14A . 1.37(3) ?
C65 F13 . 1.372(10) ?
C65 F15A . 1.66(3) ?
C65 S5 . 1.811(9) ?
C66 F17A . 1.15(5) ?
C66 F18A . 1.25(3) ?
C66 F16 . 1.310(13) ?
C66 F18 . 1.347(10) ?
C66 F16A . 1.35(5) ?
C66 F17 . 1.383(11) ?
C66 S6 . 1.826(9) ?
S5 O9A . 1.33(3) ?
S5 O10A . 1.33(3) ?
S5 O9 . 1.424(7) ?
S5 O10 . 1.448(7) ?
S5 N3 . 1.581(7) ?
S5 N3A . 1.62(3) ?
S6 O12A . 1.08(3) ?
S6 O11 . 1.356(7) ?
S6 O12 . 1.464(8) ?
S6 N3 . 1.619(7) ?
S6 O11A . 1.67(3) ?
S6 N3A . 1.72(3) ?
N1 S1 . 1.581(6) ?
N1 S2 . 1.591(7) ?
O1 S1 . 1.396(6) ?
O2 S1 . 1.405(7) ?
O3 S2 . 1.385(8) ?
O4 S2 . 1.458(7) ?
F1 C61 . 1.339(10) ?
F2 C61 . 1.328(10) ?
F3 C61 . 1.359(11) ?
F4 C62 . 1.299(11) ?
F5 C62 . 1.343(11) ?
F6 C62 . 1.290(10) ?
N1A S1 . 1.60(5) ?
N1A S2 . 1.83(5) ?
O1A S1 . 1.58(3) ?
O2A S1 . 1.54(3) ?
O3A S2 . 1.45(6) ?
O4A S2 . 1.21(4) ?
F1A C61 . 1.56(4) ?
F2A C61 . 1.27(3) ?
F3A C61 . 0.98(6) ?
F4A C62 . 1.41(4) ?
F5A C62 . 1.29(4) ?
F6A C62 . 1.38(7) ?
C1 C2 . 1.402(12) ?
C1 C5 . 1.415(12) ?
C1 Fe2 . 2.057(7) ?
C1 H1 . 1.0 ?
C2 C3 . 1.395(13) ?
C2 Fe2 . 2.049(8) ?
C2 H2 . 1.0 ?
C3 C4 . 1.425(13) ?
C3 Fe2 . 2.038(8) ?
C3 H3 . 1.0 ?
C4 C5 . 1.413(12) ?
C4 Fe2 . 2.049(7) ?
C4 H4 . 1.0 ?
C5 Fe2 . 2.052(7) ?
C5 H5 . 1.0 ?
C6 C10 . 1.403(11) ?
C6 C7 . 1.418(10) ?
C6 Fe2 . 2.048(7) ?
C6 H6 . 1.0 ?
C7 C8 . 1.433(9) ?
C7 Fe2 . 2.030(7) ?
C7 H7 . 1.0 ?
C8 C9 . 1.441(10) ?
C8 C11 . 1.451(10) ?
C8 Fe2 . 2.043(6) ?
C9 C10 . 1.412(10) ?
C9 Fe2 . 2.048(7) ?
C9 H9 . 1.0 ?
C10 Fe2 . 2.045(7) ?
C10 H10 . 1.0 ?
C11 C15 . 1.418(9) ?
C11 C12 . 1.434(10) ?
C11 Fe1 . 2.143(6) ?
C12 C13 . 1.435(10) ?
C12 Fe1 . 2.078(7) ?
C12 H12 . 1.0 ?
C13 C14 . 1.424(10) ?
C13 Fe1 . 2.054(7) ?
C13 H13 . 1.0 ?
C14 C15 . 1.404(10) ?
C14 Fe1 . 2.046(7) ?
C14 H14 . 1.0 ?
C15 Fe1 . 2.080(7) ?
C15 H15 . 1.0 ?
C16 C20 . 1.334(12) ?
C16 C17 . 1.412(11) ?
C16 Fe1 . 2.087(7) ?
C16 H16 . 1.0 ?
C17 C18 . 1.488(14) ?
C17 Fe1 . 2.074(8) ?
C17 H17 . 1.0 ?
C18 C19 . 1.433(14) ?
C18 Fe1 . 2.058(8) ?
C18 H18 . 1.0 ?
C19 C20 . 1.341(14) ?
C19 Fe1 . 2.080(9) ?
C19 H19 . 1.0 ?
C20 Fe1 . 2.111(8) ?
C20 H20 . 1.0 ?
C21 C22 . 1.399(15) ?
C21 C25 . 1.444(13) ?
C21 Fe4 . 2.033(9) ?
C21 H21 . 1.0 ?
C22 C23 . 1.392(15) ?
C22 Fe4 . 2.024(9) ?
C22 H22 . 1.0 ?
C23 C24 . 1.393(12) ?
C23 Fe4 . 2.052(8) ?
C23 H23 . 1.0 ?
C24 C25 . 1.417(11) ?
C24 Fe4 . 2.053(7) ?
C24 H24 . 1.0 ?
C25 Fe4 . 2.056(7) ?
C25 H25 . 1.0 ?
C26 C30 . 1.413(11) ?
C26 C27 . 1.431(10) ?
C26 Fe4 . 2.068(7) ?
C26 H26 . 1.0 ?
C27 C28 . 1.445(10) ?
C27 Fe4 . 2.045(7) ?
C27 H27 . 1.0 ?
C28 C29 . 1.437(10) ?
C28 C31 . 1.439(10) ?
C28 Fe4 . 2.047(7) ?
C29 C30 . 1.410(10) ?
C29 Fe4 . 2.039(7) ?
C29 H29 . 1.0 ?
C30 Fe4 . 2.051(7) ?
C30 H30 . 1.0 ?
C31 C32 . 1.429(9) ?
C31 C35 . 1.440(9) ?
C31 Fe3 . 2.153(6) ?
C32 C33 . 1.431(11) ?
C32 Fe3 . 2.093(7) ?
C32 H32 . 1.0 ?
C33 C34 . 1.414(11) ?
C33 Fe3 . 2.050(8) ?
C33 H33 . 1.0 ?
C34 C35 . 1.423(11) ?
C34 Fe3 . 2.038(7) ?
C34 H34 . 1.0 ?
C35 Fe3 . 2.088(6) ?
C35 H35 . 1.0 ?
C36 C37 . 1.412(10) ?
C36 C40 . 1.430(10) ?
C36 Fe3 . 2.090(7) ?
C36 H36 . 1.0 ?
C37 C38 . 1.416(10) ?
C37 Fe3 . 2.110(6) ?
C37 H37 . 1.0 ?
C38 C39 . 1.420(10) ?
C38 Fe3 . 2.099(7) ?
C38 H38 . 1.0 ?
C39 C40 . 1.394(11) ?
C39 Fe3 . 2.054(7) ?
C39 H39 . 1.0 ?
C40 Fe3 . 2.068(7) ?
C40 H40 . 1.0 ?
C41 C45 . 1.408(11) ?
C41 C42 . 1.417(10) ?
C41 Fe6 . 2.047(6) ?
C41 H41 . 1.0 ?
C42 C43 . 1.429(10) ?
C42 Fe6 . 2.042(7) ?
C42 H42 . 1.0 ?
C43 C44 . 1.418(10) ?
C43 Fe6 . 2.054(7) ?
C43 H43 . 1.0 ?
C44 C45 . 1.402(10) ?
C44 Fe6 . 2.041(7) ?
C44 H44 . 1.0 ?
C45 Fe6 . 2.063(7) ?
C45 H45 . 1.0 ?
C46 C47 . 1.425(9) ?
C46 C50 . 1.425(9) ?
C46 Fe6 . 2.041(6) ?
C46 H46 . 1.0 ?
C47 C51 . 1.435(9) ?
C47 C48 . 1.440(9) ?
C47 Fe6 . 2.037(6) ?
C48 C49 . 1.410(10) ?
C48 Fe6 . 2.037(7) ?
C48 H48 . 1.0 ?
C49 C50 . 1.416(10) ?
C49 Fe6 . 2.047(7) ?
C49 H49 . 1.0 ?
C50 Fe6 . 2.053(7) ?
C50 H50 . 1.0 ?
C51 C53 . 1.415(9) ?
C51 C52 . 1.445(9) ?
C51 Fe5 . 2.131(6) ?
C52 C54 . 1.427(9) ?
C52 Fe5 . 2.091(7) ?
C52 H52 . 1.0 ?
C53 C55 . 1.411(9) ?
C53 Fe5 . 2.061(6) ?
C53 H53 . 1.0 ?
C54 C55 . 1.428(9) ?
C54 Fe5 . 2.053(7) ?
C54 H54 . 1.0 ?
C55 Fe5 . 2.047(7) ?
C55 H55 . 1.0 ?
C56 C58 . 1.347(12) ?
C56 C57 . 1.416(13) ?
C56 Fe5 . 2.090(8) ?
C56 H56 . 1.0 ?
C57 C59 . 1.469(13) ?
C57 Fe5 . 2.054(8) ?
C57 H57 . 1.0 ?
C58 C60 . 1.341(12) ?
C58 Fe5 . 2.118(8) ?
C58 H58 . 1.0 ?
C59 C60 . 1.400(11) ?
C59 Fe5 . 2.052(7) ?
C59 H59 . 1.0 ?
C60 Fe5 . 2.082(8) ?
C60 H60 . 1.0 ?
C61 S1 . 1.838(10) ?
C62 S2 . 1.825(9) ?
C63 F9 . 1.312(9) ?
C63 F7 . 1.320(8) ?
C63 F8 . 1.327(8) ?
C63 S3 . 1.841(8) ?
C64 F10 . 1.312(9) ?
C64 F12 . 1.331(8) ?
C64 F11 . 1.333(9) ?
C64 S4 . 1.830(8) ?
N2 S4 . 1.576(5) ?
N2 S3 . 1.581(6) ?
S3 O6 . 1.426(5) ?
S3 O5 . 1.430(5) ?
S4 O7 . 1.421(5) ?
S4 O8 . 1.425(6) ?
