#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031718.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_7031718
loop_
_publ_author_name
'Heinl, S.'
'Scheer, M.'
_publ_section_title
;
 Low temperature activation of S8, Sered and α-Te with [Cp(BIG)Fe(CO)2]
 radicals.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16139
_journal_page_last               16142
_journal_paper_doi               10.1039/c4dt01764a
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C112 H130 Fe2 O2 S4'
_chemical_formula_sum            'C112 H130 Fe2 O2 S4'
_chemical_formula_weight         1748.14
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.321(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5054(3)
_cell_length_b                   28.7294(5)
_cell_length_c                   13.3073(3)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    123.0(3)
_cell_measurement_theta_max      66.4436
_cell_measurement_theta_min      3.5885
_cell_volume                     4705.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.0(3)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26963
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.3029
_exptl_crystal_size_mid          0.1807
_exptl_crystal_size_min          0.0464
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8085
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                5811
_reflns_number_total             8085
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c4dt01764a2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031718--7031724.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031718
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 1.02249(3) 0.01505(1) 0.34551(3) 1.000 0.0306(1) d . . .
S1 S Uani 1.11149(5) -0.03672(2) 0.47552(5) 1.000 0.0362(2) d . . .
S2 S Uani 0.87086(5) 0.02122(2) 0.37177(5) 1.000 0.0374(2) d . . .
O1 O Uani 1.11286(15) 0.09063(6) 0.50138(15) 1.000 0.0504(7) d . . .
C1 C Uani 0.92238(17) 0.02315(8) 0.16771(17) 1.000 0.0296(7) d . . .
C2 C Uani 0.95679(17) -0.02429(8) 0.19359(17) 1.000 0.0309(7) d . . .
C3 C Uani 1.07411(18) -0.02507(8) 0.23650(18) 1.000 0.0320(7) d . . .
C4 C Uani 1.11160(18) 0.02192(8) 0.24591(18) 1.000 0.0317(7) d . . .
C5 C Uani 1.01692(18) 0.05182(8) 0.20437(18) 1.000 0.0307(7) d . . .
C6 C Uani 0.80975(17) 0.03949(8) 0.10183(18) 1.000 0.0318(7) d . . .
C7 C Uani 0.79139(18) 0.07168(8) 0.01790(19) 1.000 0.0349(8) d . . .
C8 C Uani 0.71941(18) 0.02232(8) 0.1150(2) 1.000 0.0371(8) d . . .
C9 C Uani 0.68743(19) 0.08640(9) -0.0490(2) 1.000 0.0415(8) d . . .
C10 C Uani 0.61669(19) 0.03844(10) 0.0500(2) 1.000 0.0436(9) d . . .
C11 C Uani 0.59763(19) 0.07096(9) -0.0336(2) 1.000 0.0432(9) d . B .
C12 C Uani 0.4835(2) 0.08839(12) -0.1003(3) 1.000 0.0601(10) d D . .
C13 C Uani 0.4610(4) 0.11438(18) -0.2050(4) 0.570 0.0506(16) d DP B 1
C14 C Uani 0.4635(9) 0.0821(3) -0.2948(8) 0.570 0.050(3) d DP B 1
C15 C Uani 0.3783(4) 0.04487(19) -0.3272(5) 0.570 0.063(2) d DP B 1
C16 C Uani 0.88588(18) -0.06599(8) 0.17039(19) 1.000 0.0327(7) d . . .
C17 C Uani 0.81485(18) -0.07683(8) 0.0629(2) 1.000 0.0361(8) d . . .
C18 C Uani 0.8930(2) -0.09646(8) 0.2541(2) 1.000 0.0390(8) d . . .
C19 C Uani 0.75548(19) -0.11784(9) 0.0396(2) 1.000 0.0407(8) d . . .
C20 C Uani 0.8322(2) -0.13696(9) 0.2301(2) 1.000 0.0443(9) d . . .
C21 C Uani 0.7642(2) -0.14880(9) 0.1234(2) 1.000 0.0420(9) d . . .
C22 C Uani 0.7037(2) -0.19455(9) 0.0986(3) 1.000 0.0517(10) d . . .
C23 C Uani 0.7541(2) -0.23102(9) 0.0508(2) 1.000 0.0495(9) d . . .
C24 C Uani 0.7003(2) -0.27857(9) 0.0342(3) 1.000 0.0543(10) d . . .
C25 C Uani 0.7442(3) -0.31285(10) -0.0224(3) 1.000 0.0741(13) d . . .
C26 C Uani 1.14185(18) -0.06768(8) 0.25703(19) 1.000 0.0346(8) d . . .
C27 C Uani 1.1049(2) -0.10534(8) 0.1859(2) 1.000 0.0390(8) d . . .
C28 C Uani 1.24612(19) -0.07000(9) 0.34272(19) 1.000 0.0377(8) d . . .
C29 C Uani 1.1697(2) -0.14429(9) 0.1988(2) 1.000 0.0450(9) d . . .
C30 C Uani 1.3096(2) -0.10941(9) 0.3545(2) 1.000 0.0440(9) d . . .
C31 C Uani 1.2722(2) -0.14692(9) 0.2830(2) 1.000 0.0472(10) d . . .
C32 C Uani 1.3408(3) -0.19025(10) 0.2987(3) 1.000 0.0726(12) d D . .
C33 C Uani 1.3055(3) -0.22774(13) 0.3632(4) 0.700 0.0599(17) d DP . 1
C34 C Uani 1.3713(4) -0.27062(14) 0.3865(4) 0.700 0.0731(19) d DP . 1
C35 C Uani 1.3418(4) -0.30419(18) 0.4566(5) 0.700 0.086(2) d DP . 1
C36 C Uani 1.22405(18) 0.03821(9) 0.27111(19) 1.000 0.0359(7) d . . .
C37 C Uani 1.27823(18) 0.02048(8) 0.21096(19) 1.000 0.0371(8) d . . .
C38 C Uani 1.2736(2) 0.07348(11) 0.3448(3) 1.000 0.0618(10) d . . .
C39 C Uani 1.37869(19) 0.03801(9) 0.2241(2) 1.000 0.0446(9) d . . .
C40 C Uani 1.3746(2) 0.09076(12) 0.3586(3) 1.000 0.0697(13) d . . .
C41 C Uani 1.4287(2) 0.07320(10) 0.2987(2) 1.000 0.0505(9) d . . .
C42 C Uani 1.5366(2) 0.09321(12) 0.3101(3) 1.000 0.0592(10) d . . .
C43 C Uani 1.5165(11) 0.1298(5) 0.2257(12) 0.640 0.081(4) d DP . 1
C44 C Uani 1.4490(3) 0.17357(18) 0.2254(4) 0.640 0.0610(18) d DP . 1
C45 C Uani 1.4963(4) 0.2044(2) 0.3216(5) 0.640 0.078(2) d P . 1
C46 C Uani 1.01980(17) 0.10329(8) 0.19133(18) 1.000 0.0322(7) d . . .
C47 C Uani 1.07301(19) 0.12193(9) 0.1315(2) 1.000 0.0402(8) d . . .
C48 C Uani 0.96752(19) 0.13356(8) 0.2348(2) 1.000 0.0395(8) d . . .
C49 C Uani 1.0743(2) 0.16950(9) 0.1144(2) 1.000 0.0455(9) d . . .
C50 C Uani 0.9696(2) 0.18119(9) 0.2188(2) 1.000 0.0461(9) d . . .
C51 C Uani 1.0222(2) 0.20022(9) 0.1576(2) 1.000 0.0437(8) d . . .
C52 C Uani 1.0189(2) 0.25172(9) 0.1353(3) 1.000 0.0546(10) d . . .
C53 C Uani 0.9297(2) 0.26633(10) 0.0280(3) 1.000 0.0658(11) d . . .
C54 C Uani 0.9184(6) 0.3206(2) 0.0189(5) 0.730 0.0475(19) d P . 1
C55 C Uani 0.8186(3) 0.33538(13) -0.0820(3) 0.730 0.0498(12) d P . 1
C56 C Uani 1.07814(19) 0.06069(9) 0.4403(2) 1.000 0.0366(8) d . . .
C35A C Uani 1.4516(11) -0.2624(5) 0.1210(10) 0.300 0.087(6) d DP . 2
C43B C Uani 1.5383(15) 0.1252(8) 0.2134(15) 0.360 0.056(5) d P . 2
C13B C Uani 0.4251(5) 0.0581(3) -0.2168(5) 0.430 0.062(3) d DP B 2
C14B C Uani 0.4687(12) 0.0632(4) -0.3016(10) 0.430 0.060(4) d DP B 2
C15B C Uani 0.4110(6) 0.0344(3) -0.4034(5) 0.430 0.067(3) d DP B 2
C33A C Uani 1.3693(8) -0.2044(4) 0.2074(8) 0.300 0.070(4) d DP . 2
C34A C Uani 1.4556(11) -0.2400(4) 0.2238(9) 0.300 0.107(7) d DP . 2
C45B C Uani 1.6454(8) 0.1702(4) 0.1236(10) 0.360 0.088(5) d DP . 2
C54B C Uani 0.9121(18) 0.3116(7) -0.0278(12) 0.270 0.060(6) d P . 2
C44B C Uani 1.6510(7) 0.1373(3) 0.2180(8) 0.360 0.074(4) d DP . 2
C55B C Uani 0.8552(11) 0.3303(4) 0.0337(10) 0.270 0.059(4) d P . 2
H7 H Uiso 0.85010 0.08350 0.00660 1.000 0.0420 c R . .
H8 H Uiso 0.72850 -0.00030 0.16810 1.000 0.0450 c R . .
H17 H Uiso 0.80710 -0.05640 0.00600 1.000 0.0430 c R . .
H18 H Uiso 0.93890 -0.08960 0.32680 1.000 0.0470 c R . .
H19 H Uiso 0.70920 -0.12480 -0.03290 1.000 0.0490 c R . .
H20 H Uiso 0.83740 -0.15670 0.28740 1.000 0.0530 c R . .
H22A H Uiso 0.62920 -0.18910 0.04680 1.000 0.0620 c R . .
H22B H Uiso 0.70220 -0.20660 0.16610 1.000 0.0620 c R . .
H23A H Uiso 0.75000 -0.21990 -0.01970 1.000 0.0590 c R . .
H23B H Uiso 0.83040 -0.23430 0.09960 1.000 0.0590 c R . .
H24A H Uiso 0.71030 -0.29100 0.10550 1.000 0.0650 c R . .
H24B H Uiso 0.62280 -0.27490 -0.00920 1.000 0.0650 c R . .
H25A H Uiso 0.70720 -0.34210 -0.03040 1.000 0.1110 c R . .
H25B H Uiso 0.82050 -0.31720 0.02090 1.000 0.1110 c R . .
H25C H Uiso 0.73290 -0.30120 -0.09390 1.000 0.1110 c R . .
H27 H Uiso 1.03580 -0.10440 0.12880 1.000 0.0470 c R . .
H28 H Uiso 1.27270 -0.04520 0.39150 1.000 0.0450 c R . .
H29 H Uiso 1.14350 -0.16900 0.14980 1.000 0.0540 c R . .
H30 H Uiso 1.37860 -0.11070 0.41160 1.000 0.0530 c R . .
H32A H Uiso 1.41690 -0.18260 0.33970 0.700 0.0870 c RP . 1
H32B H Uiso 1.33140 -0.20250 0.22750 0.700 0.0870 c RP . 1
H33A H Uiso 1.31140 -0.21440 0.43240 0.700 0.0720 c RP . 1
H33B H Uiso 1.22990 -0.23570 0.32040 0.700 0.0720 c RP . 1
H34A H Uiso 1.44760 -0.26260 0.42410 0.700 0.0870 c RP . 1
H34B H Uiso 1.36060 -0.28560 0.31740 0.700 0.0870 c RP . 1
H35A H Uiso 1.38630 -0.33150 0.47000 0.700 0.1290 c RP . 1
H35B H Uiso 1.26670 -0.31270 0.41900 0.700 0.1290 c RP . 1
H35C H Uiso 1.35360 -0.28970 0.52560 0.700 0.1290 c RP . 1
H37 H Uiso 1.24690 -0.00350 0.16100 1.000 0.0450 c R . .
H38 H Uiso 1.23880 0.08600 0.38610 1.000 0.0740 c R . .
H39 H Uiso 1.41300 0.02580 0.18190 1.000 0.0540 c R . .
H40 H Uiso 1.40620 0.11460 0.40900 1.000 0.0840 c R . .
H42A H Uiso 1.57480 0.10630 0.38320 0.640 0.0710 c RP . 1
H42B H Uiso 1.58140 0.06880 0.30020 0.640 0.0710 c RP . 1
H43A H Uiso 1.48090 0.11510 0.15410 0.640 0.0980 c RP . 1
H43B H Uiso 1.58680 0.14060 0.23160 0.640 0.0980 c RP . 1
H44A H Uiso 1.43730 0.19160 0.15990 0.640 0.0730 c RP . 1
H44B H Uiso 1.37830 0.16340 0.21960 0.640 0.0730 c RP . 1
H45A H Uiso 1.44520 0.22850 0.31670 0.640 0.1170 c RP . 1
H45B H Uiso 1.56170 0.21820 0.32330 0.640 0.1170 c RP . 1
H45C H Uiso 1.51280 0.18670 0.38780 0.640 0.1170 c RP . 1
H47 H Uiso 1.10870 0.10220 0.10200 1.000 0.0480 c R . .
H48 H Uiso 0.93080 0.12180 0.27490 1.000 0.0470 c R . .
H49 H Uiso 1.11040 0.18100 0.07340 1.000 0.0550 c R . .
H50 H Uiso 0.93500 0.20090 0.24970 1.000 0.0550 c R . .
H52A H Uiso 1.01010 0.26810 0.19480 1.000 0.0650 c R . .
H52B H Uiso 1.08810 0.26110 0.13570 1.000 0.0650 c R . .
H53A H Uiso 0.86160 0.25290 0.02170 0.640 0.0790 c RP . 1
H53B H Uiso 0.94500 0.25460 -0.03250 0.640 0.0790 c RP . 1
H54A H Uiso 0.91340 0.33280 0.08470 0.730 0.0570 c RP . 1
H54B H Uiso 0.98270 0.33380 0.01470 0.730 0.0570 c RP . 1
H55A H Uiso 0.81560 0.36870 -0.08650 0.730 0.0750 c RP . 1
H55B H Uiso 0.75440 0.32390 -0.07600 0.730 0.0750 c RP . 1
H55C H Uiso 0.82260 0.32280 -0.14700 0.730 0.0750 c RP . 1
H9 H Uiso 0.67760 0.10720 -0.10590 1.000 0.0500 c R . .
H10 H Uiso 0.55810 0.02730 0.06250 1.000 0.0520 c R . .
H12A H Uiso 0.43520 0.06170 -0.11850 0.570 0.0720 c RP A 1
H12B H Uiso 0.46360 0.10850 -0.05300 0.570 0.0720 c RP A 1
H13A H Uiso 0.51490 0.13870 -0.19100 0.570 0.0600 c RP B 1
H13B H Uiso 0.39020 0.12910 -0.23020 0.570 0.0600 c RP B 1
H14A H Uiso 0.45350 0.10050 -0.35950 0.570 0.0600 c RP B 1
H14B H Uiso 0.53450 0.06750 -0.26910 0.570 0.0600 c RP B 1
H15A H Uiso 0.38500 0.02540 -0.38270 0.570 0.0950 c RP B 1
H15B H Uiso 0.30760 0.05900 -0.35580 0.570 0.0950 c RP B 1
H15C H Uiso 0.38790 0.02640 -0.26370 0.570 0.0950 c RP B 1
H12C H Uiso 0.48550 0.12100 -0.11800 0.430 0.0720 d RP A 2
H12D H Uiso 0.44100 0.08540 -0.05700 0.430 0.0720 d RP A 2
H13C H Uiso 0.42890 0.02540 -0.19730 0.430 0.0750 c RP B 2
H13D H Uiso 0.34880 0.06650 -0.25040 0.430 0.0750 c RP B 2
H14C H Uiso 0.54490 0.05460 -0.26940 0.430 0.0720 c RP B 2
H14D H Uiso 0.46420 0.09570 -0.32290 0.430 0.0720 c RP B 2
H15D H Uiso 0.44250 0.04010 -0.45510 0.430 0.1010 c RP B 2
H15E H Uiso 0.33550 0.04270 -0.43630 0.430 0.1010 c RP B 2
H15F H Uiso 0.41820 0.00200 -0.38390 0.430 0.1010 c RP B 2
H32C H Uiso 1.40800 -0.18580 0.36370 0.300 0.0870 d RP . 2
H32D H Uiso 1.30250 -0.21600 0.31400 0.300 0.0870 d RP . 2
H33C H Uiso 1.39020 -0.17630 0.18040 0.300 0.0840 c RP . 2
H33D H Uiso 1.30310 -0.21560 0.14840 0.300 0.0840 c RP . 2
H34C H Uiso 1.51370 -0.28220 0.13870 0.300 0.1310 c RP . 2
H34D H Uiso 1.45190 -0.23880 0.07000 0.300 0.1310 c RP . 2
H34E H Uiso 1.38640 -0.28060 0.08810 0.300 0.1310 c RP . 2
H35D H Uiso 1.52600 -0.22520 0.26100 0.300 0.1280 c RP . 2
H35E H Uiso 1.45000 -0.26410 0.27210 0.300 0.1280 c RP . 2
H42C H Uiso 1.58850 0.06790 0.32660 0.360 0.0710 d RP . 2
H42D H Uiso 1.56240 0.11400 0.37320 0.360 0.0710 d RP . 2
H43C H Uiso 1.49700 0.10970 0.14390 0.360 0.0670 c RP . 2
H43D H Uiso 1.50100 0.15400 0.21350 0.360 0.0670 c RP . 2
H44C H Uiso 1.68760 0.10880 0.21390 0.360 0.0890 c RP . 2
H44D H Uiso 1.69390 0.15200 0.28820 0.360 0.0890 c RP . 2
H45D H Uiso 1.71680 0.17400 0.12570 0.360 0.1320 c RP . 2
H45E H Uiso 1.61770 0.19990 0.13260 0.360 0.1320 c RP . 2
H45F H Uiso 1.59820 0.15700 0.05400 0.360 0.1320 c RP . 2
H53C H Uiso 0.93470 0.24530 -0.02680 0.360 0.0790 d RP . 2
H53D H Uiso 0.86270 0.25840 0.03420 0.360 0.0790 d RP . 2
H54C H Uiso 0.97920 0.32790 -0.01440 0.270 0.0720 c RP . 2
H54D H Uiso 0.86720 0.30950 -0.10630 0.270 0.0720 c RP . 2
H55D H Uiso 0.83540 0.36210 0.01210 0.270 0.0890 c RP . 2
H55E H Uiso 0.90140 0.32920 0.11110 0.270 0.0890 c RP . 2
H55F H Uiso 0.79080 0.31240 0.01900 0.270 0.0890 c RP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Fe Fe -1.1336 3.1974 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 ' 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_3
_geom_angle_publ_flag
S1 Fe1 S2 99.73(3) . yes
S1 Fe1 C1 143.47(6) . yes
S1 Fe1 C2 105.09(6) . yes
S1 Fe1 C3 86.88(6) . yes
S1 Fe1 C4 106.43(7) . yes
S1 Fe1 C5 146.13(7) . yes
S1 Fe1 C56 90.36(8) . yes
S2 Fe1 C1 87.86(7) . yes
S2 Fe1 C2 97.98(7) . yes
S2 Fe1 C3 135.64(7) . yes
S2 Fe1 C4 151.88(7) . yes
S2 Fe1 C5 113.52(7) . yes
S2 Fe1 C56 88.68(9) . yes
C1 Fe1 C2 38.40(8) . yes
C1 Fe1 C3 64.14(9) . yes
C1 Fe1 C4 64.95(9) . yes
C1 Fe1 C5 38.41(9) . yes
C1 Fe1 C56 125.72(10) . yes
C2 Fe1 C3 38.91(9) . yes
C2 Fe1 C4 65.61(9) . yes
C2 Fe1 C5 65.34(9) . yes
C2 Fe1 C56 161.76(10) . yes
C3 Fe1 C4 38.67(9) . yes
C3 Fe1 C5 65.17(9) . yes
C3 Fe1 C56 135.40(11) . yes
C4 Fe1 C5 39.70(9) . yes
C4 Fe1 C56 101.11(11) . yes
C5 Fe1 C56 96.44(10) . yes
Fe1 S1 S2 116.28(3) 3_756 yes
Fe1 S2 S1 116.52(4) 3_756 yes
Fe1 C1 C2 69.32(12) . yes
Fe1 C1 C5 68.06(12) . yes
Fe1 C1 C6 133.99(16) . yes
C2 C1 C5 108.1(2) . no
C2 C1 C6 126.4(2) . no
C5 C1 C6 125.1(2) . no
Fe1 C2 C1 72.28(12) . yes
Fe1 C2 C3 71.21(12) . yes
Fe1 C2 C16 126.69(16) . yes
C1 C2 C3 107.7(2) . no
C1 C2 C16 126.8(2) . no
C3 C2 C16 125.3(2) . no
Fe1 C3 C2 69.88(13) . yes
Fe1 C3 C4 68.97(13) . yes
Fe1 C3 C26 130.94(16) . yes
C2 C3 C4 108.1(2) . no
C2 C3 C26 125.3(2) . no
C4 C3 C26 126.4(2) . no
Fe1 C4 C3 72.37(14) . yes
Fe1 C4 C5 69.93(14) . yes
Fe1 C4 C36 132.26(16) . yes
C3 C4 C5 107.6(2) . no
C3 C4 C36 127.5(2) . no
C5 C4 C36 123.9(2) . no
Fe1 C5 C1 73.53(13) . yes
Fe1 C5 C4 70.37(13) . yes
Fe1 C5 C46 126.98(16) . yes
C1 C5 C4 108.3(2) . no
C1 C5 C46 126.6(2) . no
C4 C5 C46 124.9(2) . no
C1 C6 C7 119.0(2) . no
C1 C6 C8 123.5(2) . no
C7 C6 C8 117.4(2) . no
C6 C7 C9 121.2(2) . no
C6 C8 C10 120.7(2) . no
C7 C9 C11 121.7(2) . no
C8 C10 C11 122.3(3) . no
C9 C11 C10 116.6(2) . no
C9 C11 C12 123.4(2) . no
C10 C11 C12 119.9(3) . no
C11 C12 C13 118.6(3) . no
C11 C12 C13B 110.5(3) . no
C12 C13 C14 111.4(5) . no
C12 C13B C14B 118.3(7) . no
C13 C14 C15 113.4(8) . no
C13B C14B C15B 114.3(11) . no
C17 C16 C18 118.3(2) . no
C2 C16 C17 120.5(2) . no
C2 C16 C18 121.1(2) . no
C16 C17 C19 120.7(2) . no
C16 C18 C20 120.4(2) . no
C17 C19 C21 120.9(2) . no
C18 C20 C21 121.7(2) . no
C20 C21 C22 120.7(2) . no
C19 C21 C20 117.9(2) . no
C19 C21 C22 121.4(2) . no
C21 C22 C23 113.3(2) . no
C22 C23 C24 114.2(2) . no
C23 C24 C25 113.5(3) . no
C3 C26 C28 121.7(2) . no
C3 C26 C27 119.7(2) . no
C27 C26 C28 118.4(2) . no
C26 C27 C29 120.9(2) . no
C26 C28 C30 119.8(2) . no
C27 C29 C31 121.1(2) . no
C28 C30 C31 121.5(2) . no
C29 C31 C32 120.7(2) . no
C29 C31 C30 118.4(2) . no
C30 C31 C32 121.0(3) . no
C31 C32 C33A 117.7(5) . no
C31 C32 C33 109.5(3) . no
C32 C33 C34 113.3(4) . no
C32 C33A C34A 121.3(8) . no
C33 C34 C35 112.0(5) . no
C33A C34A C35A 115.4(10) . no
C4 C36 C38 122.9(2) . no
C37 C36 C38 117.7(3) . no
C4 C36 C37 119.1(2) . no
C36 C37 C39 121.0(2) . no
C36 C38 C40 121.3(3) . no
C37 C39 C41 121.2(2) . no
C38 C40 C41 121.1(3) . no
C39 C41 C40 117.6(3) . no
C39 C41 C42 121.0(3) . no
C40 C41 C42 121.3(3) . no
C41 C42 C43B 118.2(8) . no
C41 C42 C43 109.0(7) . no
C42 C43 C44 120.1(10) . no
C42 C43B C44B 116.3(13) . no
C43 C44 C45 116.2(7) . no
C43B C44B C45B 112.9(11) . no
C5 C46 C48 122.1(2) . no
C47 C46 C48 118.2(2) . no
C5 C46 C47 119.8(2) . no
C46 C47 C49 121.4(2) . no
C46 C48 C50 120.6(2) . no
C47 C49 C51 121.0(3) . no
C48 C50 C51 121.6(2) . no
C49 C51 C50 117.3(2) . no
C49 C51 C52 121.4(3) . no
C50 C51 C52 121.3(3) . no
C51 C52 C53 114.2(2) . no
C52 C53 C54 111.5(3) . no
C52 C53 C54B 129.0(8) . no
C53 C54 C55 111.7(4) . no
C53 C54B C55B 93.2(12) . no
Fe1 C56 O1 179.0(3) . yes
C6 C7 H7 119.00 . no
C9 C7 H7 119.00 . no
C6 C8 H8 120.00 . no
C10 C8 H8 120.00 . no
C7 C9 H9 119.00 . no
C11 C9 H9 119.00 . no
C8 C10 H10 119.00 . no
C11 C10 H10 119.00 . no
C11 C12 H12A 108.00 . no
C11 C12 H12B 108.00 . no
C11 C12 H12C 110.00 . no
C11 C12 H12D 109.00 . no
C13 C12 H12A 108.00 . no
C13 C12 H12B 108.00 . no
H12A C12 H12B 107.00 . no
C13B C12 H12C 109.00 . no
C13B C12 H12D 110.00 . no
H12C C12 H12D 108.00 . no
C12 C13 H13A 109.00 . no
C12 C13 H13B 109.00 . no
C14 C13 H13A 109.00 . no
C14 C13 H13B 109.00 . no
H13A C13 H13B 108.00 . no
H13C C13B H13D 107.00 . no
C12 C13B H13C 108.00 . no
C12 C13B H13D 108.00 . no
C14B C13B H13C 108.00 . no
C14B C13B H13D 108.00 . no
C15 C14 H14A 109.00 . no
C15 C14 H14B 109.00 . no
C13 C14 H14B 109.00 . no
C13 C14 H14A 109.00 . no
H14A C14 H14B 108.00 . no
C13B C14B H14C 109.00 . no
C13B C14B H14D 109.00 . no
H14C C14B H14D 108.00 . no
C15B C14B H14D 109.00 . no
C15B C14B H14C 109.00 . no
C14 C15 H15C 109.00 . no
C14 C15 H15B 109.00 . no
H15B C15 H15C 110.00 . no
H15A C15 H15B 110.00 . no
H15A C15 H15C 109.00 . no
C14 C15 H15A 109.00 . no
C14B C15B H15D 109.00 . no
C14B C15B H15E 109.00 . no
C14B C15B H15F 109.00 . no
H15D C15B H15E 109.00 . no
H15D C15B H15F 109.00 . no
H15E C15B H15F 110.00 . no
C19 C17 H17 120.00 . no
C16 C17 H17 120.00 . no
C16 C18 H18 120.00 . no
C20 C18 H18 120.00 . no
C21 C19 H19 119.00 . no
C17 C19 H19 120.00 . no
C18 C20 H20 119.00 . no
C21 C20 H20 119.00 . no
H22A C22 H22B 108.00 . no
C21 C22 H22B 109.00 . no
C21 C22 H22A 109.00 . no
C23 C22 H22A 109.00 . no
C23 C22 H22B 109.00 . no
H23A C23 H23B 108.00 . no
C24 C23 H23B 109.00 . no
C22 C23 H23A 109.00 . no
C22 C23 H23B 109.00 . no
C24 C23 H23A 109.00 . no
C23 C24 H24B 109.00 . no
C25 C24 H24A 109.00 . no
C25 C24 H24B 109.00 . no
H24A C24 H24B 108.00 . no
C23 C24 H24A 109.00 . no
C24 C25 H25B 109.00 . no
C24 C25 H25C 110.00 . no
C24 C25 H25A 110.00 . no
H25A C25 H25C 109.00 . no
H25B C25 H25C 109.00 . no
H25A C25 H25B 109.00 . no
C26 C27 H27 120.00 . no
C29 C27 H27 120.00 . no
C26 C28 H28 120.00 . no
C30 C28 H28 120.00 . no
C27 C29 H29 119.00 . no
C31 C29 H29 120.00 . no
C28 C30 H30 119.00 . no
C31 C30 H30 119.00 . no
C31 C32 H32A 110.00 . no
C31 C32 H32B 110.00 . no
C31 C32 H32C 108.00 . no
C31 C32 H32D 108.00 . no
C33 C32 H32A 110.00 . no
C33 C32 H32B 110.00 . no
H32A C32 H32B 108.00 . no
C33A C32 H32C 108.00 . no
C33A C32 H32D 108.00 . no
H32C C32 H32D 107.00 . no
C32 C33 H33A 109.00 . no
C34 C33 H33A 109.00 . no
C34 C33 H33B 109.00 . no
H33A C33 H33B 108.00 . no
C32 C33 H33B 109.00 . no
C34A C33A H33D 107.00 . no
H33C C33A H33D 107.00 . no
C32 C33A H33C 107.00 . no
C32 C33A H33D 107.00 . no
C34A C33A H33C 107.00 . no
C35 C34 H34B 109.00 . no
H34A C34 H34B 108.00 . no
C35 C34 H34A 109.00 . no
C33 C34 H34A 109.00 . no
C33 C34 H34B 109.00 . no
C33A C34A H35D 108.00 . no
C35A C34A H35E 108.00 . no
H35D C34A H35E 108.00 . no
C35A C34A H35D 108.00 . no
C33A C34A H35E 108.00 . no
H35A C35 H35B 110.00 . no
C34 C35 H35C 109.00 . no
C34 C35 H35A 110.00 . no
H35A C35 H35C 109.00 . no
H35B C35 H35C 109.00 . no
C34 C35 H35B 109.00 . no
H34C C35A H34E 110.00 . no
C34A C35A H34C 109.00 . no
C34A C35A H34D 110.00 . no
C34A C35A H34E 109.00 . no
H34C C35A H34D 110.00 . no
H34D C35A H34E 109.00 . no
C36 C37 H37 120.00 . no
C39 C37 H37 119.00 . no
C36 C38 H38 119.00 . no
C40 C38 H38 119.00 . no
C37 C39 H39 119.00 . no
C41 C39 H39 119.00 . no
C38 C40 H40 119.00 . no
C41 C40 H40 119.00 . no
C41 C42 H42A 110.00 . no
C41 C42 H42B 110.00 . no
C41 C42 H42C 108.00 . no
C41 C42 H42D 108.00 . no
C43 C42 H42A 110.00 . no
C43 C42 H42B 110.00 . no
H42A C42 H42B 108.00 . no
C43B C42 H42C 112.00 . no
C43B C42 H42D 103.00 . no
H42C C42 H42D 107.00 . no
C42 C43 H43A 107.00 . no
C42 C43 H43B 107.00 . no
C44 C43 H43A 107.00 . no
C44 C43 H43B 107.00 . no
H43A C43 H43B 107.00 . no
C42 C43B H43D 108.00 . no
C44B C43B H43C 108.00 . no
C42 C43B H43C 108.00 . no
H43C C43B H43D 107.00 . no
C44B C43B H43D 108.00 . no
C43 C44 H44B 108.00 . no
C43 C44 H44A 108.00 . no
C45 C44 H44B 108.00 . no
H44A C44 H44B 107.00 . no
C45 C44 H44A 108.00 . no
C43B C44B H44C 109.00 . no
C43B C44B H44D 109.00 . no
H44C C44B H44D 108.00 . no
C45B C44B H44C 109.00 . no
C45B C44B H44D 109.00 . no
C44 C45 H45A 109.00 . no
C44 C45 H45B 110.00 . no
C44 C45 H45C 109.00 . no
H45A C45 H45B 109.00 . no
H45B C45 H45C 109.00 . no
H45A C45 H45C 109.00 . no
C44B C45B H45E 109.00 . no
C44B C45B H45F 109.00 . no
H45D C45B H45F 109.00 . no
H45E C45B H45F 110.00 . no
H45D C45B H45E 110.00 . no
C44B C45B H45D 109.00 . no
C46 C47 H47 119.00 . no
C49 C47 H47 119.00 . no
C46 C48 H48 120.00 . no
C50 C48 H48 120.00 . no
C47 C49 H49 119.00 . no
C51 C49 H49 120.00 . no
C48 C50 H50 119.00 . no
C51 C50 H50 119.00 . no
C51 C52 H52A 109.00 . no
C51 C52 H52B 109.00 . no
C53 C52 H52A 109.00 . no
C53 C52 H52B 109.00 . no
H52A C52 H52B 108.00 . no
C52 C53 H53C 105.00 . no
C52 C53 H53D 105.00 . no
H53A C53 H53B 108.00 . no
H53C C53 H53D 106.00 . no
C52 C53 H53A 109.00 . no
C52 C53 H53B 109.00 . no
C53 C54 H54A 109.00 . no
C55 C54 H54B 109.00 . no
C53 C54 H54B 109.00 . no
C55 C54 H54A 109.00 . no
H54A C54 H54B 108.00 . no
C53 C54B H54C 113.00 . no
C53 C54B H54D 113.00 . no
C55B C54B H54D 113.00 . no
H54C C54B H54D 111.00 . no
C55B C54B H54C 113.00 . no
C54 C55 H55A 109.00 . no
C54 C55 H55B 109.00 . no
C54 C55 H55C 109.00 . no
H55A C55 H55B 109.00 . no
H55A C55 H55C 110.00 . no
H55B C55 H55C 109.00 . no
C54B C55B H55D 109.00 . no
C54B C55B H55E 110.00 . no
C54B C55B H55F 110.00 . no
H55D C55B H55E 109.00 . no
H55D C55B H55F 109.00 . no
H55E C55B H55F 110.00 . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.2219(7) . yes
Fe1 S2 2.2219(8) . yes
Fe1 C1 2.201(2) . yes
Fe1 C2 2.162(2) . yes
Fe1 C3 2.180(2) . yes
Fe1 C4 2.135(3) . yes
Fe1 C5 2.129(2) . yes
Fe1 C56 1.759(3) . yes
S1 S2 1.9964(9) 3_756 yes
O1 C56 1.143(3) . yes
C1 C2 1.435(3) . no
C1 C5 1.426(3) . no
C1 C6 1.485(3) . no
C2 C3 1.446(4) . no
C2 C16 1.485(3) . no
C3 C4 1.429(3) . no
C3 C26 1.485(3) . no
C4 C5 1.448(3) . no
C4 C36 1.489(4) . no
C5 C46 1.491(3) . no
C6 C7 1.391(3) . no
C6 C8 1.392(4) . no
C7 C9 1.383(4) . no
C8 C10 1.378(4) . no
C9 C11 1.384(4) . no
C10 C11 1.393(4) . no
C11 C12 1.512(4) . no
C12 C13 1.497(6) . no
C12 C13B 1.666(8) . no
C13 C14 1.524(11) . no
C13B C14B 1.480(16) . no
C14 C15 1.498(12) . no
C14B C15B 1.503(14) . no
C16 C18 1.389(3) . no
C16 C17 1.390(3) . no
C17 C19 1.387(4) . no
C18 C20 1.384(4) . no
C19 C21 1.393(4) . no
C20 C21 1.379(3) . no
C21 C22 1.511(4) . no
C22 C23 1.524(4) . no
C23 C24 1.520(4) . no
C24 C25 1.502(5) . no
C26 C28 1.402(4) . no
C26 C27 1.388(3) . no
C27 C29 1.387(4) . no
C28 C30 1.390(4) . no
C29 C31 1.378(4) . no
C30 C31 1.388(4) . no
C31 C32 1.514(4) . no
C32 C33 1.569(6) . no
C32 C33A 1.475(11) . no
C33 C34 1.475(6) . no
C33A C34A 1.498(18) . no
C34 C35 1.505(7) . no
C34A C35A 1.493(17) . no
C36 C37 1.385(4) . no
C36 C38 1.377(4) . no
C37 C39 1.389(4) . no
C38 C40 1.391(5) . no
C39 C41 1.383(4) . no
C40 C41 1.380(4) . no
C41 C42 1.515(4) . no
C42 C43 1.480(15) . no
C42 C43B 1.59(2) . no
C43 C44 1.552(16) . no
C43B C44B 1.54(2) . no
C44 C45 1.469(8) . no
C44B C45B 1.549(15) . no
C46 C48 1.388(3) . no
C46 C47 1.381(4) . no
C47 C49 1.387(4) . no
C48 C50 1.387(3) . no
C49 C51 1.392(4) . no
C50 C51 1.394(4) . no
C51 C52 1.506(4) . no
C52 C53 1.500(5) . no
C53 C54B 1.468(19) . no
C53 C54 1.566(6) . no
C54 C55 1.520(8) . no
C54B C55B 1.44(3) . no
C7 H7 0.9300 . no
C8 H8 0.9300 . no
C9 H9 0.9300 . no
C10 H10 0.9300 . no
C12 H12A 0.9700 . no
C12 H12B 0.9700 . no
C12 H12C 0.9700 . no
C12 H12D 0.9700 . no
C13 H13A 0.9700 . no
C13 H13B 0.9700 . no
C13B H13C 0.9700 . no
C13B H13D 0.9700 . no
C14 H14B 0.9700 . no
C14 H14A 0.9700 . no
C14B H14C 0.9700 . no
C14B H14D 0.9700 . no
C15 H15B 0.9600 . no
C15 H15A 0.9600 . no
C15 H15C 0.9600 . no
C15B H15F 0.9600 . no
C15B H15D 0.9600 . no
C15B H15E 0.9600 . no
C17 H17 0.9300 . no
C18 H18 0.9300 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C22 H22A 0.9700 . no
C22 H22B 0.9700 . no
C23 H23A 0.9700 . no
C23 H23B 0.9700 . no
C24 H24A 0.9700 . no
C24 H24B 0.9700 . no
C25 H25A 0.9600 . no
C25 H25B 0.9600 . no
C25 H25C 0.9600 . no
C27 H27 0.9300 . no
C28 H28 0.9300 . no
C29 H29 0.9300 . no
C30 H30 0.9300 . no
C32 H32C 0.9700 . no
C32 H32A 0.9700 . no
C32 H32B 0.9700 . no
C32 H32D 0.9700 . no
C33 H33A 0.9700 . no
C33 H33B 0.9700 . no
C33A H33C 0.9700 . no
C33A H33D 0.9700 . no
C34 H34A 0.9700 . no
C34 H34B 0.9700 . no
C34A H35D 0.9700 . no
C34A H35E 0.9700 . no
C35 H35A 0.9600 . no
C35 H35B 0.9600 . no
C35 H35C 0.9600 . no
C35A H34C 0.9600 . no
C35A H34D 0.9600 . no
C35A H34E 0.9600 . no
C37 H37 0.9300 . no
C38 H38 0.9300 . no
C39 H39 0.9300 . no
C40 H40 0.9300 . no
C42 H42B 0.9700 . no
C42 H42A 0.9700 . no
C42 H42D 0.9700 . no
C42 H42C 0.9700 . no
C43 H43A 0.9700 . no
C43 H43B 0.9700 . no
C43B H43C 0.9700 . no
C43B H43D 0.9700 . no
C44 H44A 0.9700 . no
C44 H44B 0.9700 . no
C44B H44D 0.9700 . no
C44B H44C 0.9700 . no
C45 H45B 0.9600 . no
C45 H45A 0.9600 . no
C45 H45C 0.9600 . no
C45B H45E 0.9600 . no
C45B H45F 0.9600 . no
C45B H45D 0.9600 . no
C47 H47 0.9300 . no
C48 H48 0.9300 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C52 H52A 0.9700 . no
C52 H52B 0.9700 . no
C53 H53B 0.9700 . no
C53 H53A 0.9700 . no
C53 H53C 0.9700 . no
C53 H53D 0.9700 . no
C54 H54A 0.9700 . no
C54 H54B 0.9700 . no
C54B H54C 0.9700 . no
C54B H54D 0.9700 . no
C55 H55B 0.9600 . no
C55 H55C 0.9600 . no
C55 H55A 0.9600 . no
C55B H55D 0.9600 . no
C55B H55E 0.9600 . no
C55B H55F 0.9600 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8 S2 0.9300 2.6700 3.179(3) 115.00 yes
C18 H18 S1 0.9300 2.8000 3.630(3) 149.00 yes
C28 H28 S1 0.9300 2.8400 3.161(3) 102.00 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Fe1 S1 S2 -53.85(4) . 3_756 no
C1 Fe1 S1 S2 -153.52(11) . 3_756 no
C2 Fe1 S1 S2 -154.93(8) . 3_756 no
C3 Fe1 S1 S2 170.34(8) . 3_756 no
C4 Fe1 S1 S2 136.57(7) . 3_756 no
C5 Fe1 S1 S2 137.03(12) . 3_756 no
C56 Fe1 S1 S2 34.88(10) . 3_756 no
C2 Fe1 C4 C36 -161.8(3) . . no
S1 Fe1 S2 S1 54.01(4) . 3_756 no
C1 Fe1 S2 S1 -161.95(7) . 3_756 no
C2 Fe1 S2 S1 160.91(7) . 3_756 no
C3 Fe1 S2 S1 149.54(9) . 3_756 no
C4 Fe1 S2 S1 -147.58(14) . 3_756 no
C5 Fe1 S2 S1 -132.58(7) . 3_756 no
C56 Fe1 S2 S1 -36.13(9) . 3_756 no
S1 Fe1 C1 C2 -2.2(2) . . no
S2 Fe1 C1 C2 -105.71(13) . . no
C3 Fe1 C1 C2 38.69(14) . . no
C4 Fe1 C1 C2 81.70(15) . . no
C5 Fe1 C1 C2 120.7(2) . . no
C56 Fe1 C1 C2 167.45(16) . . no
S1 Fe1 C1 C5 -122.85(14) . . no
S2 Fe1 C1 C5 133.63(13) . . no
C2 Fe1 C1 C5 -120.7(2) . . no
C3 Fe1 C1 C5 -81.97(15) . . no
C4 Fe1 C1 C5 -38.96(14) . . no
C56 Fe1 C1 C5 46.79(19) . . no
S1 Fe1 C1 C6 119.0(2) . . no
S2 Fe1 C1 C6 15.5(2) . . no
C2 Fe1 C1 C6 121.2(3) . . no
C3 Fe1 C1 C6 159.9(3) . . no
C4 Fe1 C1 C6 -157.1(3) . . no
C5 Fe1 C1 C6 -118.2(3) . . no
C56 Fe1 C1 C6 -71.4(3) . . no
C2 Fe1 C5 C4 -80.89(14) . . no
C3 Fe1 C5 C4 -37.86(13) . . no
C56 Fe1 C5 C4 99.65(15) . . no
S1 Fe1 C5 C46 -120.1(2) . . no
S2 Fe1 C5 C46 71.6(2) . . no
C1 Fe1 C5 C46 123.7(3) . . no
C2 Fe1 C5 C46 159.7(2) . . no
C3 Fe1 C5 C46 -157.3(2) . . no
C4 Fe1 C5 C46 -119.4(3) . . no
C56 Fe1 C5 C46 -19.8(2) . . no
C4 Fe1 C2 C1 -79.85(15) . . no
C5 Fe1 C2 C1 -36.02(14) . . no
S1 Fe1 C2 C3 -64.93(13) . . no
S2 Fe1 C2 C3 -167.32(12) . . no
C1 Fe1 C2 C3 116.42(19) . . no
C4 Fe1 C2 C3 36.57(13) . . no
C5 Fe1 C2 C3 80.40(14) . . no
S1 Fe1 C2 C16 55.6(2) . . no
S2 Fe1 C2 C16 -46.8(2) . . no
C1 Fe1 C2 C16 -123.1(3) . . no
C3 Fe1 C2 C16 120.5(3) . . no
S1 Fe1 C3 C2 118.85(12) . . no
S1 Fe1 C2 C1 178.65(12) . . no
S2 Fe1 C2 C1 76.26(13) . . no
C3 Fe1 C2 C1 -116.42(19) . . no
C56 Fe1 C4 C36 31.4(2) . . no
C5 Fe1 C3 C2 -80.86(14) . . no
C56 Fe1 C3 C2 -153.80(16) . . no
S1 Fe1 C3 C4 -121.43(13) . . no
S2 Fe1 C3 C4 137.83(12) . . no
C1 Fe1 C3 C4 81.53(14) . . no
C2 Fe1 C3 C4 119.72(19) . . no
C5 Fe1 C3 C4 38.86(14) . . no
C56 Fe1 C3 C4 -34.1(2) . . no
S1 Fe1 C3 C26 -0.9(2) . . no
S2 Fe1 C3 C26 -101.6(2) . . no
C4 Fe1 C2 C16 157.1(2) . . no
C5 Fe1 C2 C16 -159.1(2) . . no
C3 Fe1 C4 C36 -125.0(3) . . no
C5 Fe1 C4 C36 118.1(3) . . no
C4 Fe1 C3 C2 -119.72(19) . . no
S2 Fe1 C4 C3 -95.13(17) . . no
C1 Fe1 C4 C3 -79.24(14) . . no
C2 Fe1 C4 C3 -36.80(13) . . no
C5 Fe1 C4 C3 -116.95(19) . . no
C56 Fe1 C4 C3 156.36(15) . . no
S1 Fe1 C4 C5 179.60(11) . . no
S2 Fe1 C4 C5 21.8(2) . . no
C1 Fe1 C4 C5 37.70(13) . . no
C2 Fe1 C4 C5 80.15(14) . . no
C3 Fe1 C4 C5 116.95(19) . . no
C1 Fe1 C3 C26 -157.9(3) . . no
C2 Fe1 C3 C26 -119.7(3) . . no
S2 Fe1 C3 C2 18.11(17) . . no
C1 Fe1 C3 C2 -38.18(13) . . no
C56 Fe1 C3 C26 86.5(3) . . no
C56 Fe1 C5 C1 -143.45(16) . . no
S1 Fe1 C5 C4 -0.7(2) . . no
S1 Fe1 C5 C1 116.22(15) . . no
S2 Fe1 C5 C1 -52.09(14) . . no
C2 Fe1 C5 C1 36.01(14) . . no
C3 Fe1 C5 C1 79.05(15) . . no
C4 Fe1 C5 C1 116.90(19) . . no
S1 Fe1 C4 C3 62.66(13) . . no
S1 Fe1 C4 C36 -62.3(2) . . no
S2 Fe1 C5 C4 -168.99(11) . . no
C56 Fe1 C4 C5 -86.70(15) . . no
C1 Fe1 C4 C36 155.8(3) . . no
C4 Fe1 C3 C26 120.6(3) . . no
C5 Fe1 C3 C26 159.4(3) . . no
S2 Fe1 C4 C36 139.88(18) . . no
C1 Fe1 C5 C4 -116.90(19) . . no
Fe1 S1 S2 Fe1 62.80(5) 3_756 3_756 no
Fe1 C1 C5 C46 -124.2(2) . . no
C2 C1 C5 C46 178.0(2) . . no
C6 C1 C5 C46 5.0(4) . . no
C6 C1 C5 Fe1 129.2(2) . . no
C2 C1 C5 C4 4.3(2) . . no
Fe1 C1 C5 C4 62.19(15) . . no
C2 C1 C6 C8 44.4(3) . . no
C5 C1 C6 C7 39.9(3) . . no
C6 C1 C5 C4 -168.6(2) . . no
C5 C1 C6 C8 -144.0(2) . . no
Fe1 C1 C6 C7 132.4(2) . . no
Fe1 C1 C6 C8 -51.5(3) . . no
C2 C1 C6 C7 -131.8(2) . . no
C6 C1 C2 C16 -7.1(4) . . no
C6 C1 C2 C3 167.1(2) . . no
C5 C1 C2 C16 -180.0(2) . . no
C5 C1 C2 Fe1 57.08(15) . . no
Fe1 C1 C2 C3 -62.84(15) . . no
Fe1 C1 C2 C16 123.0(2) . . no
C5 C1 C2 C3 -5.8(2) . . no
C2 C1 C5 Fe1 -57.85(15) . . no
C6 C1 C2 Fe1 -130.1(2) . . no
C16 C2 C3 C4 179.3(2) . . no
C3 C2 C16 C18 62.1(3) . . no
C16 C2 C3 C26 4.4(4) . . no
C16 C2 C3 Fe1 -122.2(2) . . no
Fe1 C2 C16 C18 -29.9(3) . . no
C1 C2 C16 C17 58.9(3) . . no
Fe1 C2 C16 C17 153.7(2) . . no
C3 C2 C16 C17 -114.3(3) . . no
C1 C2 C3 C26 -169.9(2) . . no
C1 C2 C3 Fe1 63.54(15) . . no
Fe1 C2 C3 C26 126.6(2) . . no
C1 C2 C3 C4 5.0(2) . . no
Fe1 C2 C3 C4 -58.53(16) . . no
C1 C2 C16 C18 -124.7(3) . . no
C26 C3 C4 Fe1 -126.1(2) . . no
C26 C3 C4 C5 172.5(2) . . no
C2 C3 C4 C5 -2.3(3) . . no
C2 C3 C4 C36 -170.7(2) . . no
C4 C3 C26 C27 -137.7(3) . . no
C4 C3 C26 C28 38.1(4) . . no
C26 C3 C4 C36 4.1(4) . . no
Fe1 C3 C26 C27 129.5(2) . . no
Fe1 C3 C26 C28 -54.8(3) . . no
C2 C3 C26 C27 36.3(4) . . no
C2 C3 C26 C28 -147.9(2) . . no
C2 C3 C4 Fe1 59.09(16) . . no
Fe1 C3 C4 C5 -61.43(16) . . no
Fe1 C3 C4 C36 130.2(2) . . no
C3 C4 C5 C1 -1.2(3) . . no
C3 C4 C5 Fe1 63.01(16) . . no
C36 C4 C5 C1 167.7(2) . . no
C3 C4 C5 C46 -175.0(2) . . no
C36 C4 C5 Fe1 -128.1(2) . . no
Fe1 C4 C36 C38 -35.4(4) . . no
C3 C4 C36 C37 50.4(3) . . no
C3 C4 C36 C38 -135.8(3) . . no
C5 C4 C36 C37 -116.2(3) . . no
C5 C4 C36 C38 57.6(4) . . no
C36 C4 C5 C46 -6.1(4) . . no
Fe1 C4 C36 C37 150.84(19) . . no
Fe1 C4 C5 C1 -64.24(16) . . no
Fe1 C4 C5 C46 122.0(2) . . no
Fe1 C5 C46 C47 144.5(2) . . no
Fe1 C5 C46 C48 -37.5(3) . . no
C1 C5 C46 C47 -118.8(3) . . no
C1 C5 C46 C48 59.2(3) . . no
C4 C5 C46 C47 53.8(3) . . no
C4 C5 C46 C48 -128.2(3) . . no
C1 C6 C7 C9 177.1(2) . . no
C8 C6 C7 C9 0.7(3) . . no
C1 C6 C8 C10 -179.0(2) . . no
C7 C6 C8 C10 -2.8(3) . . no
C6 C7 C9 C11 2.0(4) . . no
C6 C8 C10 C11 2.4(4) . . no
C7 C9 C11 C10 -2.4(4) . . no
C7 C9 C11 C12 176.1(3) . . no
C8 C10 C11 C9 0.3(4) . . no
C8 C10 C11 C12 -178.3(3) . . no
C9 C11 C12 C13 15.4(5) . . no
C10 C11 C12 C13 -166.1(3) . . no
C11 C12 C13 C14 71.3(7) . . no
C12 C13 C14 C15 62.4(8) . . no
C2 C16 C17 C19 174.3(2) . . no
C18 C16 C17 C19 -2.2(4) . . no
C2 C16 C18 C20 -175.2(2) . . no
C17 C16 C18 C20 1.2(4) . . no
C16 C17 C19 C21 1.0(4) . . no
C16 C18 C20 C21 0.9(4) . . no
C17 C19 C21 C20 1.1(4) . . no
C17 C19 C21 C22 -177.3(3) . . no
C18 C20 C21 C19 -2.0(4) . . no
C18 C20 C21 C22 176.4(3) . . no
C19 C21 C22 C23 75.5(4) . . no
C20 C21 C22 C23 -102.8(3) . . no
C21 C22 C23 C24 175.1(3) . . no
C22 C23 C24 C25 174.8(3) . . no
C3 C26 C27 C29 175.6(2) . . no
C28 C26 C27 C29 -0.3(4) . . no
C3 C26 C28 C30 -175.7(2) . . no
C27 C26 C28 C30 0.1(4) . . no
C26 C27 C29 C31 0.5(4) . . no
C26 C28 C30 C31 0.0(4) . . no
C27 C29 C31 C30 -0.4(4) . . no
C27 C29 C31 C32 177.9(3) . . no
C28 C30 C31 C29 0.2(4) . . no
C28 C30 C31 C32 -178.2(3) . . no
C29 C31 C32 C33 -81.7(4) . . no
C30 C31 C32 C33 96.6(4) . . no
C31 C32 C33 C34 -177.6(3) . . no
C32 C33 C34 C35 175.2(4) . . no
C4 C36 C37 C39 173.6(2) . . no
C38 C36 C37 C39 -0.5(4) . . no
C4 C36 C38 C40 -173.9(3) . . no
C37 C36 C38 C40 -0.1(5) . . no
C36 C37 C39 C41 1.0(4) . . no
C36 C38 C40 C41 0.1(5) . . no
C37 C39 C41 C40 -0.9(4) . . no
C37 C39 C41 C42 -178.1(3) . . no
C38 C40 C41 C39 0.3(5) . . no
C38 C40 C41 C42 177.5(3) . . no
C39 C41 C42 C43 84.7(7) . . no
C40 C41 C42 C43 -92.4(7) . . no
C41 C42 C43 C44 61.1(11) . . no
C42 C43 C44 C45 64.6(13) . . no
C5 C46 C47 C49 177.8(2) . . no
C48 C46 C47 C49 -0.3(4) . . no
C5 C46 C48 C50 -178.4(2) . . no
C47 C46 C48 C50 -0.4(4) . . no
C46 C47 C49 C51 0.3(4) . . no
C46 C48 C50 C51 1.1(4) . . no
C47 C49 C51 C50 0.3(4) . . no
C47 C49 C51 C52 -177.3(3) . . no
C48 C50 C51 C49 -1.0(4) . . no
C48 C50 C51 C52 176.6(3) . . no
C49 C51 C52 C53 83.8(3) . . no
C50 C51 C52 C53 -93.7(3) . . no
C51 C52 C53 C54 170.4(4) . . no
C52 C53 C54 C55 -172.1(4) . . no
