# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2a

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H130 Fe2 O2 S4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C112 H130 Fe2 O2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1748.14
_chemical_compound_source        'see text'

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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.5054(3)
_cell_length_b                   28.7294(5)
_cell_length_c                   13.3073(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.321(3)
_cell_angle_gamma                90
_cell_volume                     4705.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(3)
_cell_measurement_reflns_used    8950
_cell_measurement_theta_min      3.5885
_cell_measurement_theta_max      66.4436
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.3029
_exptl_crystal_size_mid          0.1807
_exptl_crystal_size_min          0.0464
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    3.683
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_T_max  0.844
_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)
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.0(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            26963
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_full        66.55
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8085
# number of observed reflections (> n sig(I))
_reflns_number_gt                5811
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8085
_refine_ls_number_parameters     640
_refine_ls_number_restraints     21
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_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_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_2
_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_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_1
_geom_torsion_site_symmetry_2
_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

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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
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 Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 996971'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2b

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H130 Fe2 O2 Se4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C112 H130 Fe2 O2 Se4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1935.70
_chemical_compound_source        'see text'

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'
Se Se -0.7943 1.1372 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.4614(1)
_cell_length_b                   28.5802(2)
_cell_length_c                   13.7406(1)
_cell_angle_alpha                90
_cell_angle_beta                 114.394(1)
_cell_angle_gamma                90
_cell_volume                     4814.48(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(2)
_cell_measurement_reflns_used    11254
_cell_measurement_theta_min      3.5290
_cell_measurement_theta_max      66.4319
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.2376
_exptl_crystal_size_mid          0.1647
_exptl_crystal_size_min          0.0393
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2012
_exptl_absorpt_coefficient_mu    4.518
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_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_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  0.834

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            20789
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         66.54
_diffrn_reflns_theta_full        66.54
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8255
# number of observed reflections (> n sig(I))
_reflns_number_gt                6808
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1039P)²+1.9012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8255
_refine_ls_number_parameters     640
_refine_ls_number_restraints     134
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.092

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

Se1 Se Uani 1.11636(3) 0.04116(1) 0.96996(3) 1.000 0.0392(1) d . . .
Se2 Se Uani 0.86105(3) -0.02023(2) 0.86178(3) 1.000 0.0426(1) d . . .
Fe1 Fe Uani 1.02250(4) -0.01387(2) 0.83491(4) 1.000 0.0281(2) d . . .
O1 O Uani 1.1110(2) -0.08832(10) 0.9911(2) 1.000 0.0439(9) d . . .
C1 C Uani 0.9571(3) 0.02515(12) 0.6879(3) 1.000 0.0269(10) d . . .
C2 C Uani 0.9236(3) -0.02259(12) 0.6630(3) 1.000 0.0268(10) d . . .
C3 C Uani 1.0188(3) -0.05116(13) 0.6994(3) 1.000 0.0289(10) d . . .
C4 C Uani 1.1132(3) -0.02083(13) 0.7400(3) 1.000 0.0308(11) d . . .
C5 C Uani 1.0752(3) 0.02633(13) 0.7306(3) 1.000 0.0285(10) d . . .
C6 C Uani 0.8849(3) 0.06690(12) 0.6649(3) 1.000 0.0286(10) d . . .
C7 C Uani 0.8875(3) 0.09696(13) 0.7455(3) 1.000 0.0347(11) d . . .
C8 C Uani 0.8156(3) 0.07767(13) 0.5594(3) 1.000 0.0338(11) d . . .
C9 C Uani 0.8252(3) 0.13773(14) 0.7204(4) 1.000 0.0428(14) d . . .
C10 C Uani 0.7546(3) 0.11868(14) 0.5358(3) 1.000 0.0390(12) d . . .
C11 C Uani 0.7596(3) 0.14950(14) 0.6160(4) 1.000 0.0414(14) d . . .
C12 C Uani 0.6976(4) 0.19502(16) 0.5908(4) 1.000 0.0544(16) d . . .
C13 C Uani 0.7505(4) 0.23260(15) 0.5480(4) 1.000 0.0491(16) d . . .
C14 C Uani 0.6939(4) 0.27982(16) 0.5292(4) 1.000 0.0567(16) d . . .
C15 C Uani 0.7410(5) 0.31534(18) 0.4798(6) 1.000 0.081(3) d . . .
C16 C Uani 0.8105(3) -0.03942(12) 0.5979(3) 1.000 0.0282(10) d . . .
C17 C Uani 0.7948(3) -0.07279(13) 0.5188(3) 1.000 0.0347(11) d . . .
C18 C Uani 0.7190(3) -0.02206(14) 0.6088(3) 1.000 0.0351(11) d . . .
C19 C Uani 0.6907(3) -0.08867(16) 0.4534(3) 1.000 0.0441(14) d . . .
C20 C Uani 0.6162(3) -0.03928(17) 0.5450(3) 1.000 0.0464(14) d . . .
C21 C Uani 0.6000(3) -0.07286(19) 0.4669(3) 1.000 0.0505(14) d . B .
C22 C Uani 0.4845(4) -0.0905(2) 0.3990(4) 1.000 0.071(2) d . . .
C23 C Uani 0.4246(5) -0.0610(3) 0.2902(5) 0.750 0.064(2) d UP B 1
C24 C Uani 0.4708(6) -0.0677(3) 0.2077(7) 0.750 0.058(3) d UP B 1
C25 C Uani 0.4099(6) -0.0421(3) 0.1079(5) 0.750 0.068(2) d UP B 1
C26 C Uani 1.0229(3) -0.10294(13) 0.6890(3) 1.000 0.0318(11) d . . .
C27 C Uani 0.9704(3) -0.13300(14) 0.7314(3) 1.000 0.0399(12) d . . .
C28 C Uani 1.0769(3) -0.12234(14) 0.6317(3) 1.000 0.0427(12) d . . .
C29 C Uani 0.9730(4) -0.18105(15) 0.7172(4) 1.000 0.0497(16) d . . .
C30 C Uani 1.0782(4) -0.16997(15) 0.6168(4) 1.000 0.0518(16) d . . .
C31 C Uani 1.0266(4) -0.20022(15) 0.6595(4) 1.000 0.0498(16) d . . .
C32 C Uani 1.0231(5) -0.25225(16) 0.6386(5) 1.000 0.0640(18) d D . .
C33 C Uani 0.9390(5) -0.2661(2) 0.5302(5) 0.750 0.053(2) d DP . 1
C34 C Uani 0.9244(6) -0.3196(2) 0.5165(7) 0.750 0.060(3) d DP . 1
C35 C Uani 0.8271(7) -0.3325(3) 0.4170(6) 0.750 0.070(3) d DP . 1
C36 C Uani 1.2260(3) -0.03738(14) 0.7651(3) 1.000 0.0351(11) d . . .
C37 C Uani 1.2759(4) -0.07358(18) 0.8370(4) 1.000 0.0543(16) d . . .
C38 C Uani 1.2798(3) -0.02008(13) 0.7051(3) 1.000 0.0336(11) d . . .
C39 C Uani 1.3768(4) -0.0909(2) 0.8503(4) 1.000 0.0606(16) d . . .
C40 C Uani 1.3804(3) -0.03824(16) 0.7181(3) 1.000 0.0425(14) d . . .
C41 C Uani 1.4317(3) -0.07308(18) 0.7922(4) 1.000 0.0515(16) d D . .
C42 C Uani 1.5404(4) -0.0940(2) 0.8054(4) 1.000 0.0629(18) d D . .
C43 C Uani 1.5282(4) -0.1302(2) 0.7161(5) 1.000 0.083(2) d DU . .
C44 C Uani 1.4512(7) -0.1757(4) 0.7217(8) 0.600 0.079(3) d DUP . 1
C45 C Uani 1.4956(8) -0.2072(4) 0.8124(9) 0.600 0.088(3) d DUP . 1
C46 C Uani 1.1424(3) 0.06940(13) 0.7507(3) 1.000 0.0311(11) d . . .
C47 C Uani 1.2479(3) 0.07154(14) 0.8335(3) 1.000 0.0358(11) d . . .
C48 C Uani 1.1041(3) 0.10774(13) 0.6826(3) 1.000 0.0363(12) d . . .
C49 C Uani 1.3107(3) 0.11157(16) 0.8465(3) 1.000 0.0441(14) d . . .
C50 C Uani 1.1687(4) 0.14710(15) 0.6961(4) 1.000 0.0457(16) d . . .
C51 C Uani 1.2726(4) 0.14946(15) 0.7782(4) 1.000 0.0470(16) d . . .
C52 C Uani 1.3414(5) 0.1929(2) 0.7923(6) 1.000 0.082(2) d . . .
C53 C Uani 1.3056(9) 0.2311(4) 0.8667(11) 0.600 0.094(3) d UP . 1
C54 C Uani 1.3682(10) 0.2704(4) 0.8897(11) 0.600 0.094(3) d UP . 1
C55 C Uani 1.3370(10) 0.2986(5) 0.9618(11) 0.600 0.112(4) d UP . 1
C56 C Uani 1.0768(3) -0.05959(14) 0.9299(3) 1.000 0.0352(12) d . . .
C35B C Uani 0.919(2) -0.3282(9) 0.468(2) 0.250 0.063(5) d DUP . 2
C44B C Uani 1.6515(9) -0.1380(5) 0.7148(11) 0.400 0.069(3) d DUP . 2
C23B C Uani 0.4652(14) -0.1159(7) 0.2983(13) 0.250 0.047(4) d UP B 2
C24B C Uani 0.4723(18) -0.0862(6) 0.2176(17) 0.250 0.029(3) d UP B 2
C25B C Uani 0.3829(18) -0.0493(8) 0.183(2) 0.250 0.069(5) d UP B 2
C33B C Uani 0.8988(16) -0.2667(7) 0.570(2) 0.250 0.091(6) d DUP . 2
C34B C Uani 0.8640(17) -0.3205(5) 0.5440(14) 0.250 0.053(6) d DP . 2
C53B C Uani 1.3703(13) 0.2060(5) 0.7056(13) 0.400 0.075(4) d UP . 2
C54B C Uani 1.4416(18) 0.2462(7) 0.7140(17) 0.400 0.108(6) d UP . 2
C45B C Uani 1.6456(11) -0.1702(5) 0.6264(12) 0.400 0.069(4) d DUP . 2
C55B C Uani 1.4540(16) 0.2625(7) 0.6206(16) 0.400 0.101(5) d UP . 2
H7 H Uiso 0.93100 0.08980 0.81660 1.000 0.0420 c R . .
H8 H Uiso 0.81020 0.05730 0.50460 1.000 0.0410 c R . .
H17 H Uiso 0.85480 -0.08460 0.50960 1.000 0.0420 c R . .
H18 H Uiso 0.72680 0.00110 0.65890 1.000 0.0420 c R . .
H19 H Uiso 0.68200 -0.11020 0.39980 1.000 0.0530 c R . .
H20 H Uiso 0.55620 -0.02800 0.55500 1.000 0.0550 c R . .
H23A H Uiso 0.44140 -0.08860 0.44060 0.750 0.0850 c RP A 1
H23B H Uiso 0.48810 -0.12310 0.38120 0.750 0.0850 c RP A 1
H23E H Uiso 0.34810 -0.06970 0.25830 0.750 0.0770 c RP B 1
H23F H Uiso 0.42860 -0.02810 0.30820 0.750 0.0770 c RP B 1
H24A H Uiso 0.54610 -0.05730 0.23760 0.750 0.0700 c RP B 1
H24B H Uiso 0.47020 -0.10080 0.19180 0.750 0.0700 c RP B 1
H25A H Uiso 0.44160 -0.04820 0.05810 0.750 0.1020 c RP B 1
H25B H Uiso 0.41300 -0.00920 0.12260 0.750 0.1020 c RP B 1
H25C H Uiso 0.33520 -0.05220 0.07780 0.750 0.1020 c RP B 1
H27 H Uiso 0.93310 -0.12090 0.76960 1.000 0.0480 c R . .
H28 H Uiso 1.11290 -0.10280 0.60270 1.000 0.0510 c R . .
H29 H Uiso 0.93800 -0.20070 0.74700 1.000 0.0590 c R . .
H30 H Uiso 1.11440 -0.18200 0.57750 1.000 0.0620 c R . .
H32A H Uiso 1.09430 -0.26240 0.64510 0.750 0.0760 c RP . 1
H32B H Uiso 1.00760 -0.26840 0.69280 0.750 0.0760 c RP . 1
H33A H Uiso 0.96050 -0.25390 0.47580 0.750 0.0630 c RP . 1
H33B H Uiso 0.86960 -0.25200 0.51920 0.750 0.0630 c RP . 1
H34A H Uiso 0.98930 -0.33320 0.51380 0.750 0.0720 c RP . 1
H34B H Uiso 0.91620 -0.33270 0.57790 0.750 0.0720 c RP . 1
H35A H Uiso 0.82040 -0.36600 0.41160 0.750 0.1050 c RP . 1
H35B H Uiso 0.83590 -0.32040 0.35580 0.750 0.1050 c RP . 1
H35C H Uiso 0.76260 -0.31940 0.41970 0.750 0.1050 c RP . 1
H37 H Uiso 1.24080 -0.08620 0.87670 1.000 0.0650 c R . .
H38 H Uiso 1.24830 0.00380 0.65600 1.000 0.0400 c R . .
H39 H Uiso 1.40830 -0.11500 0.89900 1.000 0.0730 c R . .
H40 H Uiso 1.41410 -0.02680 0.67590 1.000 0.0510 c R . .
H42A H Uiso 1.57380 -0.10920 0.87450 1.000 0.0750 c R . .
H42B H Uiso 1.58860 -0.06900 0.80410 1.000 0.0750 c R . .
H43A H Uiso 1.59970 -0.14130 0.72550 0.600 0.0990 c RP . 1
H43B H Uiso 1.49430 -0.11530 0.64660 0.600 0.0990 c RP . 1
H44A H Uiso 1.38330 -0.16320 0.71940 0.600 0.0950 c RP . 1
H44B H Uiso 1.43330 -0.19410 0.65740 0.600 0.0950 c RP . 1
H45A H Uiso 1.44350 -0.23140 0.80510 0.600 0.1330 c RP . 1
H45B H Uiso 1.51100 -0.19010 0.87710 0.600 0.1330 c RP . 1
H45C H Uiso 1.56170 -0.22100 0.81500 0.600 0.1330 c RP . 1
H47 H Uiso 1.27550 0.04630 0.87950 1.000 0.0430 c R . .
H48 H Uiso 1.03450 0.10690 0.62760 1.000 0.0430 c R . .
H49 H Uiso 1.37980 0.11290 0.90220 1.000 0.0530 c R . .
H50 H Uiso 1.14220 0.17230 0.64960 1.000 0.0540 c R . .
H52A H Uiso 1.32800 0.20650 0.72330 0.600 0.0980 c RP . 1
H52B H Uiso 1.41830 0.18520 0.82830 0.600 0.0980 c RP . 1
H53A H Uiso 1.22960 0.23960 0.82800 0.600 0.1130 c RP . 1
H53B H Uiso 1.31350 0.21600 0.93280 0.600 0.1130 c RP . 1
H54A H Uiso 1.35530 0.28770 0.82480 0.600 0.1130 c RP . 1
H54B H Uiso 1.44500 0.26230 0.92400 0.600 0.1130 c RP . 1
H55A H Uiso 1.37730 0.32740 0.97780 0.600 0.1670 c RP . 1
H55B H Uiso 1.35300 0.28160 1.02680 0.600 0.1670 c RP . 1
H55C H Uiso 1.26030 0.30530 0.92810 0.600 0.1670 c RP . 1
H9 H Uiso 0.82780 0.15750 0.77520 1.000 0.0510 c R . .
H10 H Uiso 0.70960 0.12560 0.46510 1.000 0.0470 c R . .
H12A H Uiso 0.69280 0.20660 0.65510 1.000 0.0650 c R . .
H12B H Uiso 0.62390 0.18930 0.53820 1.000 0.0650 c R . .
H13A H Uiso 0.82580 0.23660 0.59850 1.000 0.0590 c R . .
H13B H Uiso 0.75070 0.22170 0.48130 1.000 0.0590 c R . .
H14A H Uiso 0.61730 0.27550 0.48290 1.000 0.0680 c R . .
H14B H Uiso 0.69850 0.29190 0.59700 1.000 0.0680 c R . .
H15A H Uiso 0.70210 0.34430 0.47070 1.000 0.1220 c R . .
H15B H Uiso 0.73450 0.30420 0.41150 1.000 0.1220 c R . .
H15C H Uiso 0.81660 0.32020 0.52560 1.000 0.1220 c R . .
H23C H Uiso 0.46280 -0.11030 0.44410 0.250 0.0850 d RP A 2
H23D H Uiso 0.43650 -0.06350 0.38000 0.250 0.0850 d RP A 2
H23G H Uiso 0.51840 -0.14090 0.31370 0.250 0.0560 c RP B 2
H23H H Uiso 0.39340 -0.13010 0.27120 0.250 0.0560 c RP B 2
H24C H Uiso 0.46550 -0.10490 0.15630 0.250 0.0350 c RP B 2
H24D H Uiso 0.54300 -0.07100 0.24510 0.250 0.0350 c RP B 2
H25D H Uiso 0.39020 -0.02930 0.13030 0.250 0.1040 c RP B 2
H25E H Uiso 0.38920 -0.03100 0.24400 0.250 0.1040 c RP B 2
H25F H Uiso 0.31290 -0.06430 0.15340 0.250 0.1040 c RP B 2
H32C H Uiso 1.05640 -0.26920 0.70550 0.250 0.0760 d RP . 2
H32D H Uiso 1.06280 -0.25940 0.59550 0.250 0.0760 d RP . 2
H33C H Uiso 0.87520 -0.25060 0.50190 0.250 0.1080 c RP . 2
H33D H Uiso 0.85650 -0.25400 0.60610 0.250 0.1080 c RP . 2
H34C H Uiso 0.89440 -0.34030 0.60690 0.250 0.0630 c RP . 2
H34D H Uiso 0.78550 -0.32460 0.50930 0.250 0.0630 c RP . 2
H35D H Uiso 0.91820 -0.36090 0.45240 0.250 0.0940 c RP . 2
H35E H Uiso 0.99240 -0.31710 0.50050 0.250 0.0940 c RP . 2
H35F H Uiso 0.87940 -0.31130 0.40280 0.250 0.0940 c RP . 2
H43C H Uiso 1.47710 -0.11850 0.64730 0.400 0.0990 d RP . 2
H43D H Uiso 1.50060 -0.15970 0.72980 0.400 0.0990 d RP . 2
H44C H Uiso 1.68030 -0.10800 0.70600 0.400 0.0830 c RP . 2
H44D H Uiso 1.70110 -0.15100 0.78280 0.400 0.0830 c RP . 2
H45D H Uiso 1.71720 -0.17410 0.62830 0.400 0.1030 c RP . 2
H45E H Uiso 1.59810 -0.15690 0.55890 0.400 0.1030 c RP . 2
H45F H Uiso 1.61770 -0.20000 0.63530 0.400 0.1030 c RP . 2
H52C H Uiso 1.30290 0.21900 0.80600 0.400 0.0980 d RP . 2
H52D H Uiso 1.40830 0.18850 0.85600 0.400 0.0980 d RP . 2
H53C H Uiso 1.30260 0.21150 0.64350 0.400 0.0900 c RP . 2
H53D H Uiso 1.40420 0.17890 0.68960 0.400 0.0900 c RP . 2
H54C H Uiso 1.41530 0.27230 0.74200 0.400 0.1300 c RP . 2
H54D H Uiso 1.51380 0.23850 0.76740 0.400 0.1300 c RP . 2
H55D H Uiso 1.46490 0.23630 0.58250 0.400 0.1520 c RP . 2
H55E H Uiso 1.51580 0.28310 0.64170 0.400 0.1520 c RP . 2
H55F H Uiso 1.38940 0.27910 0.57520 0.400 0.1520 c RP . 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Fe1 2.3614(7) . . yes
Se1 Se2 2.2836(5) . 3_757 yes
Se2 Fe1 2.3570(7) . . yes
Fe1 C1 2.152(4) . . yes
Fe1 C2 2.195(4) . . yes
Fe1 C3 2.128(4) . . yes
Fe1 C4 2.132(4) . . yes
Fe1 C5 2.172(4) . . yes
Fe1 C56 1.777(4) . . yes
O1 C56 1.129(5) . . yes
C1 C2 1.433(5) . . no
C1 C5 1.450(6) . . no
C1 C6 1.488(5) . . no
C2 C3 1.425(6) . . no
C2 C16 1.492(6) . . no
C3 C4 1.446(6) . . no
C3 C26 1.490(5) . . no
C4 C5 1.428(5) . . no
C4 C36 1.489(6) . . no
C5 C46 1.484(6) . . no
C6 C7 1.391(5) . . no
C6 C8 1.396(5) . . no
C7 C9 1.393(6) . . no
C8 C10 1.390(6) . . no
C9 C11 1.380(7) . . no
C10 C11 1.391(6) . . no
C11 C12 1.507(6) . . no
C12 C13 1.534(7) . . no
C13 C14 1.519(7) . . no
C14 C15 1.500(8) . . no
C16 C17 1.395(5) . . no
C16 C18 1.392(6) . . no
C17 C19 1.392(6) . . no
C18 C20 1.387(6) . . no
C19 C21 1.384(6) . . no
C20 C21 1.388(6) . . no
C21 C22 1.531(7) . . no
C22 C23 1.613(9) . . no
C22 C23B 1.487(18) . . no
C23 C24 1.514(11) . . no
C23B C24B 1.43(3) . . no
C24 C25 1.469(11) . . no
C24B C25B 1.52(3) . . no
C26 C28 1.389(6) . . no
C26 C27 1.385(6) . . no
C27 C29 1.390(6) . . no
C28 C30 1.378(6) . . no
C29 C31 1.386(8) . . no
C30 C31 1.382(7) . . no
C31 C32 1.512(6) . . no
C32 C33 1.505(9) . . no
C32 C33B 1.60(3) . . no
C33 C34 1.543(8) . . no
C33B C34B 1.60(3) . . no
C34 C35 1.497(12) . . no
C34B C35B 1.53(4) . . no
C36 C37 1.396(6) . . no
C36 C38 1.394(6) . . no
C37 C39 1.385(8) . . no
C38 C40 1.391(6) . . no
C39 C41 1.389(7) . . no
C40 C41 1.387(7) . . no
C41 C42 1.521(7) . . no
C42 C43 1.561(8) . . no
C43 C44B 1.682(15) . . no
C43 C44 1.684(12) . . no
C44 C45 1.451(16) . . no
C44B C45B 1.50(2) . . no
C46 C47 1.407(6) . . no
C46 C48 1.394(5) . . no
C47 C49 1.390(6) . . no
C48 C50 1.387(6) . . no
C49 C51 1.385(6) . . no
C50 C51 1.389(8) . . no
C51 C52 1.513(8) . . no
C52 C53B 1.447(19) . . no
C52 C53 1.696(15) . . no
C53 C54 1.361(18) . . no
C53B C54B 1.47(3) . . no
C54 C55 1.47(2) . . 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
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 0.9600 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C22 H23A 0.9700 . . no
C22 H23B 0.9700 . . no
C22 H23C 0.9700 . . no
C22 H23D 0.9700 . . no
C23 H23E 0.9700 . . no
C23 H23F 0.9700 . . no
C23B H23G 0.9700 . . no
C23B H23H 0.9700 . . no
C24 H24A 0.9700 . . no
C24 H24B 0.9700 . . no
C24B H24C 0.9700 . . no
C24B H24D 0.9700 . . no
C25 H25A 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25C 0.9600 . . no
C25B H25D 0.9600 . . no
C25B H25F 0.9600 . . no
C25B H25E 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
C33B H33C 0.9700 . . no
C33B H33D 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C34B H34C 0.9700 . . no
C34B H34D 0.9700 . . no
C35 H35A 0.9600 . . no
C35 H35B 0.9600 . . no
C35 H35C 0.9600 . . no
C35B H35D 0.9600 . . no
C35B H35E 0.9500 . . no
C35B H35F 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
C43 H43B 0.9700 . . no
C43 H43C 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43D 0.9700 . . no
C44 H44B 0.9700 . . no
C44 H44A 0.9700 . . no
C44B H44D 0.9700 . . no
C44B H44C 0.9700 . . no
C45 H45A 0.9600 . . no
C45 H45B 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 H52B 0.9700 . . no
C52 H52C 0.9700 . . no
C52 H52D 0.9700 . . no
C52 H52A 0.9700 . . no
C53 H53A 0.9700 . . no
C53 H53B 0.9700 . . no
C53B H53C 0.9700 . . no
C53B 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_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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Se1 Fe1 115.18(2) 3_757 . . yes
Se1 Se2 Fe1 115.65(2) 3_757 . . yes
Se1 Fe1 Se2 99.03(2) . . . yes
Se1 Fe1 C1 105.74(10) . . . yes
Se1 Fe1 C2 144.22(9) . . . yes
Se1 Fe1 C3 146.38(12) . . . yes
Se1 Fe1 C4 106.69(11) . . . yes
Se1 Fe1 C5 87.24(10) . . . yes
Se1 Fe1 C56 89.33(13) . . . yes
Se2 Fe1 C1 98.09(12) . . . yes
Se2 Fe1 C2 88.35(12) . . . yes
Se2 Fe1 C3 114.11(12) . . . yes
Se2 Fe1 C4 152.45(11) . . . yes
Se2 Fe1 C5 135.87(11) . . . yes
Se2 Fe1 C56 87.39(14) . . . yes
C1 Fe1 C2 38.50(13) . . . yes
C1 Fe1 C3 65.51(14) . . . yes
C1 Fe1 C4 65.78(15) . . . yes
C1 Fe1 C5 39.18(16) . . . yes
C1 Fe1 C56 162.82(16) . . . yes
C2 Fe1 C3 38.45(15) . . . yes
C2 Fe1 C4 64.99(16) . . . yes
C2 Fe1 C5 64.41(15) . . . yes
C2 Fe1 C56 126.13(16) . . . yes
C3 Fe1 C4 39.69(16) . . . yes
C3 Fe1 C5 65.39(14) . . . yes
C3 Fe1 C56 97.37(16) . . . yes
C4 Fe1 C5 38.75(14) . . . yes
C4 Fe1 C56 102.41(17) . . . yes
C5 Fe1 C56 136.58(18) . . . yes
Fe1 C1 C2 72.4(2) . . . yes
Fe1 C1 C5 71.2(2) . . . yes
Fe1 C1 C6 126.4(3) . . . yes
C2 C1 C5 107.6(3) . . . no
C2 C1 C6 126.8(4) . . . no
C5 C1 C6 125.3(3) . . . no
Fe1 C2 C1 69.1(2) . . . yes
Fe1 C2 C3 68.3(2) . . . yes
Fe1 C2 C16 134.2(3) . . . yes
C1 C2 C3 108.2(4) . . . no
C1 C2 C16 126.4(3) . . . no
C3 C2 C16 125.0(3) . . . no
Fe1 C3 C2 73.3(2) . . . yes
Fe1 C3 C4 70.3(2) . . . yes
Fe1 C3 C26 126.4(3) . . . yes
C2 C3 C4 108.2(3) . . . no
C2 C3 C26 126.8(4) . . . no
C4 C3 C26 124.8(4) . . . no
Fe1 C4 C3 70.0(2) . . . yes
Fe1 C4 C5 72.1(2) . . . yes
Fe1 C4 C36 132.5(3) . . . yes
C3 C4 C5 107.8(4) . . . no
C3 C4 C36 123.3(3) . . . no
C5 C4 C36 127.9(4) . . . no
Fe1 C5 C1 69.7(2) . . . yes
Fe1 C5 C4 69.1(2) . . . yes
Fe1 C5 C46 131.0(3) . . . yes
C1 C5 C4 107.9(3) . . . no
C1 C5 C46 125.2(3) . . . no
C4 C5 C46 126.7(4) . . . no
C1 C6 C7 121.8(3) . . . no
C1 C6 C8 119.7(3) . . . no
C7 C6 C8 118.5(3) . . . no
C6 C7 C9 120.3(4) . . . no
C6 C8 C10 120.3(3) . . . no
C7 C9 C11 121.5(4) . . . no
C8 C10 C11 121.2(4) . . . no
C9 C11 C10 118.0(4) . . . no
C9 C11 C12 120.4(4) . . . no
C10 C11 C12 121.6(4) . . . no
C11 C12 C13 113.1(5) . . . no
C12 C13 C14 114.1(5) . . . no
C13 C14 C15 113.7(5) . . . no
C2 C16 C17 118.5(4) . . . no
C2 C16 C18 123.4(3) . . . no
C17 C16 C18 118.1(4) . . . no
C16 C17 C19 120.9(4) . . . no
C16 C18 C20 120.1(4) . . . no
C17 C19 C21 121.0(4) . . . no
C18 C20 C21 122.1(4) . . . no
C19 C21 C20 117.6(4) . . . no
C19 C21 C22 122.7(4) . . . no
C20 C21 C22 119.6(4) . . . no
C21 C22 C23 112.7(5) . . . no
C21 C22 C23B 118.1(9) . . . no
C22 C23 C24 115.2(6) . . . no
C22 C23B C24B 112.9(15) . . . no
C23 C24 C25 113.1(7) . . . no
C23B C24B C25B 111(2) . . . no
C3 C26 C28 120.0(4) . . . no
C3 C26 C27 122.0(4) . . . no
C27 C26 C28 117.9(4) . . . no
C26 C27 C29 120.5(4) . . . no
C26 C28 C30 121.4(4) . . . no
C27 C29 C31 121.3(5) . . . no
C28 C30 C31 121.0(5) . . . no
C29 C31 C32 121.0(5) . . . no
C29 C31 C30 117.8(4) . . . no
C30 C31 C32 121.1(5) . . . no
C31 C32 C33B 108.0(9) . . . no
C31 C32 C33 113.5(5) . . . no
C32 C33 C34 112.8(5) . . . no
C32 C33B C34B 121.1(16) . . . no
C33 C34 C35 112.0(6) . . . no
C33B C34B C35B 96.4(17) . . . no
C4 C36 C38 118.7(3) . . . no
C37 C36 C38 117.8(4) . . . no
C4 C36 C37 123.1(4) . . . no
C36 C37 C39 121.1(5) . . . no
C36 C38 C40 120.5(4) . . . no
C37 C39 C41 121.2(5) . . . no
C38 C40 C41 121.7(4) . . . no
C39 C41 C40 117.6(4) . . . no
C39 C41 C42 120.1(5) . . . no
C40 C41 C42 122.2(4) . . . no
C41 C42 C43 112.5(4) . . . no
C42 C43 C44B 108.2(6) . . . no
C42 C43 C44 110.0(5) . . . no
C43 C44 C45 118.4(8) . . . no
C43 C44B C45B 111.6(11) . . . no
C5 C46 C47 121.4(3) . . . no
C5 C46 C48 119.9(4) . . . no
C47 C46 C48 118.6(4) . . . no
C46 C47 C49 119.8(4) . . . no
C46 C48 C50 120.7(4) . . . no
C47 C49 C51 121.4(4) . . . no
C48 C50 C51 120.9(4) . . . no
C49 C51 C50 118.6(4) . . . no
C50 C51 C52 120.1(5) . . . no
C49 C51 C52 121.3(5) . . . no
C51 C52 C53 107.1(6) . . . no
C51 C52 C53B 117.7(8) . . . no
C52 C53 C54 111.6(11) . . . no
C52 C53B C54B 121.8(14) . . . no
C53 C54 C55 106.7(12) . . . no
C53B C54B C55B 119.7(18) . . . no
Fe1 C56 O1 179.2(4) . . . yes
C6 C7 H7 120.00 . . . no
C9 C7 H7 120.00 . . . 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 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 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
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 109.00 . . . no
C16 C17 H17 120.00 . . . no
C19 C17 H17 120.00 . . . no
C16 C18 H18 120.00 . . . no
C20 C18 H18 120.00 . . . no
C17 C19 H19 119.00 . . . no
C21 C19 H19 120.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H23A 109.00 . . . no
C21 C22 H23B 109.00 . . . no
C21 C22 H23C 108.00 . . . no
C21 C22 H23D 107.00 . . . no
C23 C22 H23A 109.00 . . . no
C23 C22 H23B 109.00 . . . no
H23A C22 H23B 108.00 . . . no
C23B C22 H23C 109.00 . . . no
C23B C22 H23D 107.00 . . . no
H23C C22 H23D 107.00 . . . no
C22 C23 H23E 108.00 . . . no
C22 C23 H23F 108.00 . . . no
C24 C23 H23E 108.00 . . . no
C24 C23 H23F 109.00 . . . no
H23E C23 H23F 108.00 . . . no
C24B C23B H23H 109.00 . . . no
H23G C23B H23H 108.00 . . . no
C22 C23B H23H 109.00 . . . no
C24B C23B H23G 109.00 . . . no
C22 C23B H23G 109.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 109.00 . . . no
C23 C24 H24A 109.00 . . . no
C23 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C23B C24B H24D 109.00 . . . no
C25B C24B H24C 109.00 . . . no
C23B C24B H24C 109.00 . . . no
H24C C24B H24D 108.00 . . . no
C25B C24B H24D 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
H25A C25 H25B 110.00 . . . no
C24 C25 H25A 109.00 . . . no
C24B C25B H25D 110.00 . . . no
C24B C25B H25E 109.00 . . . no
C24B C25B H25F 110.00 . . . no
H25D C25B H25E 110.00 . . . no
H25D C25B H25F 110.00 . . . no
H25E C25B H25F 109.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C27 H27 120.00 . . . no
C30 C28 H28 119.00 . . . no
C26 C28 H28 119.00 . . . no
C27 C29 H29 119.00 . . . no
C31 C29 H29 119.00 . . . no
C28 C30 H30 120.00 . . . no
C31 C30 H30 119.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 110.00 . . . no
C31 C32 H32D 110.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C33B C32 H32C 113.00 . . . no
C33B C32 H32D 107.00 . . . no
H32C C32 H32D 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33B H33C 107.00 . . . no
C32 C33B H33D 107.00 . . . no
C34B C33B H33C 107.00 . . . no
C34B C33B H33D 107.00 . . . no
H33C C33B H33D 107.00 . . . no
H34A C34 H34B 108.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
C33B C34B H34D 113.00 . . . no
C35B C34B H34C 112.00 . . . no
C33B C34B H34C 113.00 . . . no
H34C C34B H34D 110.00 . . . no
C35B C34B H34D 113.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35A 110.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34B C35B H35E 109.00 . . . no
C34B C35B H35F 109.00 . . . no
H35D C35B H35E 110.00 . . . no
H35D C35B H35F 109.00 . . . no
C34B C35B H35D 109.00 . . . no
H35E C35B H35F 110.00 . . . no
C36 C37 H37 119.00 . . . no
C39 C37 H37 120.00 . . . no
C40 C38 H38 120.00 . . . no
C36 C38 H38 120.00 . . . 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 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
C43 C42 H42B 109.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 110.00 . . . no
C42 C43 H43B 110.00 . . . no
C42 C43 H43C 110.00 . . . no
C42 C43 H43D 110.00 . . . no
C44 C43 H43A 110.00 . . . no
C44 C43 H43B 110.00 . . . no
H43A C43 H43B 108.00 . . . no
C44B C43 H43C 110.00 . . . no
C44B C43 H43D 110.00 . . . no
H43C C43 H43D 108.00 . . . no
C43 C44 H44A 108.00 . . . no
C43 C44 H44B 108.00 . . . no
C45 C44 H44A 108.00 . . . no
C45 C44 H44B 108.00 . . . no
H44A C44 H44B 107.00 . . . no
C45B C44B H44C 109.00 . . . no
C43 C44B H44C 109.00 . . . no
C43 C44B H44D 109.00 . . . no
C45B C44B H44D 109.00 . . . no
H44C C44B H44D 108.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
C44 C45 H45B 110.00 . . . no
H45B C45 H45C 109.00 . . . no
H45A C45 H45C 109.00 . . . no
C44B C45B H45E 109.00 . . . no
C44B C45B H45D 109.00 . . . no
H45D C45B H45E 109.00 . . . no
H45D C45B H45F 110.00 . . . no
C44B C45B H45F 110.00 . . . no
H45E C45B H45F 110.00 . . . no
C46 C47 H47 120.00 . . . no
C49 C47 H47 120.00 . . . no
C50 C48 H48 120.00 . . . no
C46 C48 H48 120.00 . . . no
C51 C49 H49 119.00 . . . no
C47 C49 H49 119.00 . . . no
C48 C50 H50 120.00 . . . no
C51 C50 H50 119.00 . . . no
C51 C52 H52A 110.00 . . . no
H52A C52 H52B 109.00 . . . no
C53B C52 H52C 108.00 . . . no
C53B C52 H52D 108.00 . . . no
H52C C52 H52D 107.00 . . . no
C51 C52 H52D 107.00 . . . no
C51 C52 H52B 110.00 . . . no
C51 C52 H52C 108.00 . . . no
C53 C52 H52A 110.00 . . . no
C53 C52 H52B 110.00 . . . no
C52 C53 H53A 109.00 . . . no
C52 C53 H53B 109.00 . . . no
C54 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
H53A C53 H53B 108.00 . . . no
C52 C53B H53D 107.00 . . . no
C54B C53B H53C 107.00 . . . no
C52 C53B H53C 107.00 . . . no
C54B C53B H53D 107.00 . . . no
H53C C53B H53D 107.00 . . . no
C53 C54 H54A 110.00 . . . no
C55 C54 H54B 110.00 . . . no
C53 C54 H54B 110.00 . . . no
C55 C54 H54A 110.00 . . . no
H54A C54 H54B 109.00 . . . no
C53B C54B H54C 107.00 . . . no
C53B C54B H54D 107.00 . . . no
C55B C54B H54D 107.00 . . . no
H54C C54B H54D 107.00 . . . no
C55B C54B H54C 107.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 110.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 109.00 . . . no
C54B C55B H55D 110.00 . . . no
C54B C55B H55E 110.00 . . . no
C54B C55B H55F 109.00 . . . no
H55D C55B H55E 110.00 . . . no
H55D C55B H55F 109.00 . . . no
H55E C55B H55F 109.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Se1 Se2 Fe1 -65.28(4) . . 3_757 3_757 no
Se2 Se1 Fe1 Se2 56.00(3) 3_757 . . . no
Se2 Se1 Fe1 C1 157.13(12) 3_757 . . . no
Se2 Se1 Fe1 C2 155.8(2) 3_757 . . . no
Se2 Se1 Fe1 C3 -133.59(19) 3_757 . . . no
Se2 Se1 Fe1 C4 -134.00(11) 3_757 . . . no
Se2 Se1 Fe1 C5 -167.95(11) 3_757 . . . no
Se2 Se1 Fe1 C56 -31.24(14) 3_757 . . . no
Se1 Se2 Fe1 Se1 -56.34(3) 3_757 . . . no
Se1 Se2 Fe1 C1 -163.80(10) 3_757 . . . no
Se1 Se2 Fe1 C2 158.85(9) 3_757 . . . no
Se1 Se2 Fe1 C3 129.47(11) 3_757 . . . no
Se1 Se2 Fe1 C4 144.7(2) 3_757 . . . no
Se1 Se2 Fe1 C5 -151.72(14) 3_757 . . . no
Se1 Se2 Fe1 C56 32.56(13) 3_757 . . . no
Se1 Fe1 C1 C2 -178.8(2) . . . . no
Se2 Fe1 C1 C2 -77.0(2) . . . . no
C3 Fe1 C1 C2 35.9(2) . . . . no
C4 Fe1 C1 C2 79.7(3) . . . . no
C5 Fe1 C1 C2 116.4(3) . . . . no
Se1 Fe1 C1 C5 64.8(2) . . . . no
Se2 Fe1 C1 C5 166.66(19) . . . . no
C2 Fe1 C1 C5 -116.4(3) . . . . no
C3 Fe1 C1 C5 -80.5(2) . . . . no
C4 Fe1 C1 C5 -36.7(2) . . . . no
Se1 Fe1 C1 C6 -55.6(4) . . . . no
Se2 Fe1 C1 C6 46.2(3) . . . . no
C2 Fe1 C1 C6 123.1(5) . . . . no
C3 Fe1 C1 C6 159.1(4) . . . . no
C4 Fe1 C1 C6 -157.2(4) . . . . no
C5 Fe1 C1 C6 -120.5(4) . . . . no
Se1 Fe1 C5 C4 121.3(2) . . . . no
Se2 Fe1 C5 C4 -138.6(2) . . . . no
C1 Fe1 C5 C4 -119.4(3) . . . . no
C2 Fe1 C5 C4 -81.2(2) . . . . no
C3 Fe1 C5 C4 -38.6(2) . . . . no
C56 Fe1 C5 C4 35.2(3) . . . . no
Se1 Fe1 C5 C46 0.2(4) . . . . no
Se2 Fe1 C5 C46 100.4(4) . . . . no
C1 Fe1 C5 C46 119.5(5) . . . . no
C2 Fe1 C5 C46 157.7(4) . . . . no
C3 Fe1 C5 C46 -159.7(4) . . . . no
C4 Fe1 C5 C46 -121.1(5) . . . . no
C56 Fe1 C5 C46 -85.9(4) . . . . no
Se1 Fe1 C2 C3 122.9(2) . . . . no
Se2 Fe1 C2 C3 -133.9(2) . . . . no
C1 Fe1 C2 C3 120.9(4) . . . . no
C4 Fe1 C2 C3 38.9(2) . . . . no
C5 Fe1 C2 C3 82.0(3) . . . . no
C56 Fe1 C2 C3 -48.4(3) . . . . no
Se1 Fe1 C2 C16 -118.9(3) . . . . no
Se2 Fe1 C2 C16 -15.7(3) . . . . no
C1 Fe1 C2 C16 -120.9(5) . . . . no
Se1 Fe1 C2 C1 2.0(4) . . . . no
Se2 Fe1 C2 C1 105.2(2) . . . . no
C3 Fe1 C2 C1 -120.9(4) . . . . no
C4 Fe1 C2 C1 -81.9(3) . . . . no
C5 Fe1 C2 C1 -38.9(2) . . . . no
C56 Fe1 C2 C1 -169.2(3) . . . . no
C56 Fe1 C4 C36 -30.7(4) . . . . no
C5 Fe1 C3 C2 -79.2(2) . . . . no
C56 Fe1 C3 C2 142.5(2) . . . . no
Se1 Fe1 C3 C4 -0.6(3) . . . . no
Se2 Fe1 C3 C4 169.00(18) . . . . no
C1 Fe1 C3 C4 81.0(2) . . . . no
C2 Fe1 C3 C4 116.9(3) . . . . no
C5 Fe1 C3 C4 37.7(2) . . . . no
C56 Fe1 C3 C4 -100.6(2) . . . . no
C3 Fe1 C2 C16 118.2(4) . . . . no
C4 Fe1 C2 C16 157.1(4) . . . . no
C5 Fe1 C2 C16 -159.8(4) . . . . no
C56 Fe1 C2 C16 69.8(4) . . . . no
C3 Fe1 C4 C36 -117.3(4) . . . . no
C5 Fe1 C4 C36 125.4(5) . . . . no
C4 Fe1 C3 C2 -116.9(3) . . . . no
Se2 Fe1 C4 C3 -22.1(4) . . . . no
C1 Fe1 C4 C3 -80.2(2) . . . . no
C2 Fe1 C4 C3 -37.7(2) . . . . no
C5 Fe1 C4 C3 -117.4(3) . . . . no
C56 Fe1 C4 C3 86.6(2) . . . . no
Se1 Fe1 C4 C5 -63.0(2) . . . . no
Se2 Fe1 C4 C5 95.2(3) . . . . no
C1 Fe1 C4 C5 37.1(2) . . . . no
Se1 Fe1 C3 C26 118.7(3) . . . . no
Se2 Fe1 C3 C26 -71.7(4) . . . . no
C1 Fe1 C3 C26 -159.7(4) . . . . no
Se1 Fe1 C3 C2 -117.5(2) . . . . no
Se2 Fe1 C3 C2 52.1(2) . . . . no
C1 Fe1 C3 C2 -36.0(2) . . . . no
C56 Fe1 C3 C26 18.7(4) . . . . no
C56 Fe1 C5 C1 154.6(2) . . . . no
C2 Fe1 C4 C5 79.6(2) . . . . no
Se1 Fe1 C5 C1 -119.3(2) . . . . no
Se2 Fe1 C5 C1 -19.2(3) . . . . no
C2 Fe1 C5 C1 38.2(2) . . . . no
C3 Fe1 C5 C1 80.8(2) . . . . no
C4 Fe1 C5 C1 119.4(3) . . . . no
Se1 Fe1 C4 C3 179.65(19) . . . . no
C2 Fe1 C4 C36 -155.0(4) . . . . no
C3 Fe1 C4 C5 117.4(3) . . . . no
C56 Fe1 C4 C5 -156.1(2) . . . . no
C2 Fe1 C3 C26 -123.8(5) . . . . no
C4 Fe1 C3 C26 119.3(5) . . . . no
C5 Fe1 C3 C26 157.0(4) . . . . no
C1 Fe1 C4 C36 162.5(4) . . . . no
Se1 Fe1 C4 C36 62.4(4) . . . . no
Se2 Fe1 C4 C36 -139.4(3) . . . . no
C6 C1 C5 C46 -4.7(6) . . . . no
Fe1 C1 C6 C8 -155.0(3) . . . . no
C2 C1 C5 C46 169.9(4) . . . . no
Fe1 C1 C6 C7 27.7(6) . . . . no
C6 C1 C5 C4 -179.5(4) . . . . no
C2 C1 C5 C4 -4.9(4) . . . . no
Fe1 C1 C2 C3 -57.1(3) . . . . no
Fe1 C1 C2 C16 130.2(4) . . . . no
C5 C1 C2 Fe1 62.8(3) . . . . no
C2 C1 C6 C7 122.4(5) . . . . no
C2 C1 C6 C8 -60.4(6) . . . . no
C5 C1 C6 C7 -64.0(6) . . . . no
C5 C1 C6 C8 113.2(5) . . . . no
C2 C1 C5 Fe1 -63.6(3) . . . . no
Fe1 C1 C5 C46 -126.5(4) . . . . no
C6 C1 C2 C16 7.6(6) . . . . no
C6 C1 C2 Fe1 -122.6(4) . . . . no
C5 C1 C2 C3 5.7(4) . . . . no
C5 C1 C2 C16 -166.9(4) . . . . no
C6 C1 C2 C3 -179.7(4) . . . . no
C6 C1 C5 Fe1 121.7(4) . . . . no
Fe1 C1 C5 C4 58.8(3) . . . . no
C16 C2 C3 C4 168.4(4) . . . . no
C3 C2 C16 C18 144.7(4) . . . . no
C16 C2 C3 C26 -6.3(6) . . . . no
C16 C2 C3 Fe1 -129.6(4) . . . . no
Fe1 C2 C16 C18 51.9(5) . . . . no
C1 C2 C16 C17 133.3(4) . . . . no
Fe1 C2 C16 C17 -131.0(4) . . . . no
C3 C2 C16 C17 -38.2(6) . . . . no
C1 C2 C3 C26 -179.1(4) . . . . no
C1 C2 C3 Fe1 57.6(3) . . . . no
Fe1 C2 C3 C26 123.3(4) . . . . no
C1 C2 C3 C4 -4.4(4) . . . . no
Fe1 C2 C3 C4 -62.1(3) . . . . no
C1 C2 C16 C18 -43.8(6) . . . . no
C26 C3 C4 Fe1 -121.2(4) . . . . no
C26 C3 C4 C5 176.2(4) . . . . no
C2 C3 C4 C5 1.4(4) . . . . no
C2 C3 C4 C36 -167.7(4) . . . . no
C4 C3 C26 C27 127.8(4) . . . . no
C4 C3 C26 C28 -54.8(5) . . . . no
C26 C3 C4 C36 7.1(6) . . . . no
Fe1 C3 C26 C27 37.7(6) . . . . no
Fe1 C3 C26 C28 -145.0(3) . . . . no
C2 C3 C26 C27 -58.4(6) . . . . no
C2 C3 C26 C28 119.0(5) . . . . no
C2 C3 C4 Fe1 64.0(3) . . . . no
Fe1 C3 C4 C5 -62.6(3) . . . . no
Fe1 C3 C4 C36 128.3(4) . . . . no
C3 C4 C5 C1 2.2(4) . . . . no
C3 C4 C5 Fe1 61.3(3) . . . . no
C36 C4 C5 C1 170.6(4) . . . . no
C3 C4 C5 C46 -172.5(4) . . . . no
C36 C4 C5 Fe1 -130.4(4) . . . . no
Fe1 C4 C36 C38 -152.4(3) . . . . no
C3 C4 C36 C37 -57.0(6) . . . . no
C3 C4 C36 C38 115.0(4) . . . . no
C5 C4 C36 C37 136.2(5) . . . . no
C5 C4 C36 C38 -51.8(6) . . . . no
C36 C4 C5 C46 -4.1(6) . . . . no
Fe1 C4 C36 C37 35.6(6) . . . . no
Fe1 C4 C5 C1 -59.1(3) . . . . no
Fe1 C4 C5 C46 126.2(4) . . . . no
Fe1 C5 C46 C47 56.5(6) . . . . no
Fe1 C5 C46 C48 -127.7(4) . . . . no
C1 C5 C46 C47 149.3(4) . . . . no
C1 C5 C46 C48 -34.9(6) . . . . no
C4 C5 C46 C47 -36.9(6) . . . . no
C4 C5 C46 C48 138.9(4) . . . . no
C1 C6 C7 C9 174.9(4) . . . . no
C8 C6 C7 C9 -2.4(6) . . . . no
C1 C6 C8 C10 -174.5(4) . . . . no
C7 C6 C8 C10 2.9(6) . . . . no
C6 C7 C9 C11 0.0(7) . . . . no
C6 C8 C10 C11 -1.0(7) . . . . no
C7 C9 C11 C10 1.9(7) . . . . no
C7 C9 C11 C12 -176.8(4) . . . . no
C8 C10 C11 C9 -1.4(7) . . . . no
C8 C10 C11 C12 177.3(4) . . . . no
C9 C11 C12 C13 102.5(5) . . . . no
C10 C11 C12 C13 -76.2(6) . . . . no
C11 C12 C13 C14 -176.0(4) . . . . no
C12 C13 C14 C15 -175.7(5) . . . . no
C2 C16 C17 C19 -178.0(4) . . . . no
C18 C16 C17 C19 -0.7(6) . . . . no
C2 C16 C18 C20 179.7(4) . . . . no
C17 C16 C18 C20 2.6(6) . . . . no
C16 C17 C19 C21 -1.9(6) . . . . no
C16 C18 C20 C21 -2.0(6) . . . . no
C17 C19 C21 C20 2.5(7) . . . . no
C17 C19 C21 C22 -178.1(4) . . . . no
C18 C20 C21 C19 -0.6(7) . . . . no
C18 C20 C21 C22 180.0(4) . . . . no
C19 C21 C22 C23 -87.7(6) . . . . no
C20 C21 C22 C23 91.7(6) . . . . no
C21 C22 C23 C24 69.4(8) . . . . no
C22 C23 C24 C25 176.9(6) . . . . no
C3 C26 C27 C29 177.9(4) . . . . no
C28 C26 C27 C29 0.5(6) . . . . no
C3 C26 C28 C30 -177.2(4) . . . . no
C27 C26 C28 C30 0.3(6) . . . . no
C26 C27 C29 C31 -0.8(7) . . . . no
C26 C28 C30 C31 -0.7(7) . . . . no
C27 C29 C31 C30 0.4(8) . . . . no
C27 C29 C31 C32 -176.2(5) . . . . no
C28 C30 C31 C29 0.4(8) . . . . no
C28 C30 C31 C32 176.9(5) . . . . no
C29 C31 C32 C33 97.9(7) . . . . no
C30 C31 C32 C33 -78.5(7) . . . . no
C31 C32 C33 C34 -171.4(6) . . . . no
C32 C33 C34 C35 169.5(7) . . . . no
C4 C36 C37 C39 173.7(4) . . . . no
C38 C36 C37 C39 1.7(7) . . . . no
C4 C36 C38 C40 -173.1(4) . . . . no
C37 C36 C38 C40 -0.7(6) . . . . no
C36 C37 C39 C41 -0.4(8) . . . . no
C36 C38 C40 C41 -1.6(6) . . . . no
C37 C39 C41 C40 -1.8(8) . . . . no
C37 C39 C41 C42 -177.7(5) . . . . no
C38 C40 C41 C39 2.8(7) . . . . no
C38 C40 C41 C42 178.6(4) . . . . no
C39 C41 C42 C43 97.8(6) . . . . no
C40 C41 C42 C43 -77.9(6) . . . . no
C41 C42 C43 C44 -62.4(7) . . . . no
C42 C43 C44 C45 -68.8(10) . . . . no
C5 C46 C47 C49 176.6(4) . . . . no
C48 C46 C47 C49 0.8(6) . . . . no
C5 C46 C48 C50 -175.8(4) . . . . no
C47 C46 C48 C50 0.1(6) . . . . no
C46 C47 C49 C51 -1.2(7) . . . . no
C46 C48 C50 C51 -0.6(7) . . . . no
C47 C49 C51 C50 0.8(7) . . . . no
C47 C49 C51 C52 -179.7(5) . . . . no
C48 C50 C51 C49 0.1(8) . . . . no
C48 C50 C51 C52 -179.4(5) . . . . no
C49 C51 C52 C53 -94.2(7) . . . . no
C50 C51 C52 C53 85.3(8) . . . . no
C51 C52 C53 C54 176.1(9) . . . . no
C52 C53 C54 C55 -174.9(10) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7 Se1 0.9300 2.8700 3.701(4) 149.00 . yes
C18 H18 Se2 0.9300 2.6900 3.202(4) 115.00 . yes
C47 H47 Se1 0.9300 2.8900 3.186(4) 100.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_database_code_depnum_ccdc_archive 'CCDC 996972'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H65 Fe O2 Se'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C57 H65 Fe O2 Se'
_chemical_formula_iupac          ?
_chemical_formula_weight         916.90
_chemical_compound_source        'see text'

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'
Se Se -0.7943 1.1372 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   13.7339(4)
_cell_length_b                   14.0008(4)
_cell_length_c                   14.5709(4)
_cell_angle_alpha                105.226(3)
_cell_angle_beta                 92.080(2)
_cell_angle_gamma                114.452(3)
_cell_volume                     2427.18(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.1(1)
_cell_measurement_reflns_used    8337
_cell_measurement_theta_min      3.5816
_cell_measurement_theta_max      66.5402
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.4441
_exptl_crystal_size_mid          0.2710
_exptl_crystal_size_min          0.1906
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             966
_exptl_absorpt_coefficient_mu    3.648
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_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_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.651

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.1(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            15903
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_full        66.64
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8357
# number of observed reflections (> n sig(I))
_reflns_number_gt                6247
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1806P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8357
_refine_ls_number_parameters     658
_refine_ls_number_restraints     120
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.081

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

Se1 Se Uani 0.10003(8) 0.98314(9) 1.03862(11) 0.500 0.0781(5) d P . 1
Se2 Se Uani -0.08003(11) 0.89529(10) 1.03402(11) 0.500 0.0874(5) d P . 2
Fe1 Fe Uani -0.01824(5) 0.78376(6) 0.93094(5) 1.000 0.0591(3) d . . .
O1 O Uani -0.1950(6) 0.8502(6) 0.9423(6) 0.500 0.076(3) d UP . 1
O2 O Uani 0.0342(10) 0.8695(9) 0.7714(8) 0.500 0.113(4) d UP . 1
O3 O Uani 0.1334(6) 0.9594(6) 0.8705(5) 0.500 0.071(2) d UP . 2
O4 O Uani -0.1855(10) 0.7561(9) 0.7799(10) 0.500 0.140(4) d UP . 2
C1 C Uani 0.0794(3) 0.6987(3) 0.9280(3) 1.000 0.0505(11) d . . .
C2 C Uani -0.0258(3) 0.6260(4) 0.8720(3) 1.000 0.0541(14) d . . .
C3 C Uani -0.1042(3) 0.6203(4) 0.9356(3) 1.000 0.0530(11) d . . .
C4 C Uani -0.0469(3) 0.6896(3) 1.0302(3) 1.000 0.0528(11) d . . .
C5 C Uani 0.0673(3) 0.7388(3) 1.0255(3) 1.000 0.0510(11) d . . .
C6 C Uani 0.1841(3) 0.7136(3) 0.8923(3) 1.000 0.0510(11) d . . .
C7 C Uani 0.2561(3) 0.6895(4) 0.9411(3) 1.000 0.0547(11) d . . .
C8 C Uani 0.2100(4) 0.7437(4) 0.8104(3) 1.000 0.0605(16) d . . .
C9 C Uani 0.3506(3) 0.6938(4) 0.9070(4) 1.000 0.0597(15) d . . .
C10 C Uani 0.3048(4) 0.7485(4) 0.7765(4) 1.000 0.0645(16) d . . .
C11 C Uani 0.3768(3) 0.7241(4) 0.8249(4) 1.000 0.0605(14) d . . .
C12 C Uani 0.4791(4) 0.7276(4) 0.7866(4) 1.000 0.0746(18) d . . .
C13 C Uani 0.4682(4) 0.6157(4) 0.7277(4) 1.000 0.0684(16) d . . .
C14 C Uani 0.5700(5) 0.6228(5) 0.6857(5) 1.000 0.090(2) d . . .
C15 C Uani 0.5641(5) 0.5141(6) 0.6334(5) 1.000 0.093(3) d . . .
C16 C Uani -0.0470(3) 0.5586(4) 0.7701(3) 1.000 0.0611(14) d . . .
C17 C Uani 0.0086(4) 0.4947(4) 0.7438(4) 1.000 0.0632(16) d . . .
C18 C Uani -0.1239(4) 0.5503(6) 0.7002(4) 1.000 0.083(2) d . . .
C19 C Uani -0.0121(4) 0.4245(5) 0.6527(4) 1.000 0.0739(17) d . . .
C20 C Uani -0.1437(5) 0.4810(6) 0.6077(4) 1.000 0.086(2) d . . .
C21 C Uani -0.0914(5) 0.4148(5) 0.5821(4) 1.000 0.0787(19) d . . .
C22 C Uani -0.1156(6) 0.3354(6) 0.4838(4) 1.000 0.096(2) d . . .
C23 C Uani -0.1616(5) 0.2153(6) 0.4852(4) 1.000 0.085(2) d . . .
C24 C Uani -0.1864(6) 0.1302(6) 0.3865(5) 1.000 0.098(3) d . . .
C25 C Uani -0.2276(10) 0.0174(8) 0.3905(6) 1.000 0.138(4) d . . .
C26 C Uani -0.2219(3) 0.5447(4) 0.9081(3) 1.000 0.0535(14) d . . .
C27 C Uani -0.3028(3) 0.5779(4) 0.9352(3) 1.000 0.0590(15) d . . .
C28 C Uani -0.2541(3) 0.4357(4) 0.8555(3) 1.000 0.0597(16) d . . .
C29 C Uani -0.4115(3) 0.5020(4) 0.9089(4) 1.000 0.0643(16) d . . .
C30 C Uani -0.3624(4) 0.3621(4) 0.8298(3) 1.000 0.0633(16) d . . .
C31 C Uani -0.4430(3) 0.3937(4) 0.8568(3) 1.000 0.0620(16) d . . .
C32 C Uani -0.5621(4) 0.3112(5) 0.8279(4) 1.000 0.0767(18) d . . .
C33 C Uani -0.5994(4) 0.2295(5) 0.8891(5) 1.000 0.084(2) d . . .
C34 C Uani -0.5557(6) 0.1455(5) 0.8716(5) 1.000 0.089(2) d . . .
C35 C Uani -0.6034(7) 0.0639(6) 0.9275(6) 1.000 0.118(3) d . . .
C36 C Uani -0.0946(3) 0.7010(4) 1.1200(3) 1.000 0.0544(13) d . . .
C37 C Uani -0.0660(5) 0.8020(5) 1.1886(4) 1.000 0.0918(19) d . . .
C38 C Uani -0.1666(3) 0.6077(4) 1.1398(3) 1.000 0.0517(11) d . . .
C39 C Uani -0.1085(6) 0.8075(6) 1.2735(5) 1.000 0.105(2) d U . .
C40 C Uani -0.2071(3) 0.6151(4) 1.2264(3) 1.000 0.0572(15) d . . .
C41 C Uani -0.1798(4) 0.7146(5) 1.2930(4) 1.000 0.0733(17) d . B .
C42 C Uani -0.2277(6) 0.7207(6) 1.3850(4) 1.000 0.100(2) d DU . .
C43 C Uani -0.1536(7) 0.8044(8) 1.4758(5) 0.750 0.087(3) d DUP B 1
C44 C Uani -0.1999(8) 0.8021(10) 1.5681(6) 0.750 0.117(3) d DUP B 1
C45 C Uani -0.1491(11) 0.9066(10) 1.6449(8) 0.750 0.119(4) d DUP B 1
C46 C Uani 0.1585(3) 0.8084(3) 1.1055(3) 1.000 0.0508(11) d . . .
C47 C Uani 0.1619(4) 0.7824(4) 1.1898(4) 1.000 0.0707(16) d . . .
C48 C Uani 0.2490(4) 0.8968(4) 1.0964(4) 1.000 0.0678(16) d . . .
C49 C Uani 0.2533(5) 0.8403(4) 1.2599(4) 1.000 0.0826(19) d . . .
C50 C Uani 0.3384(4) 0.9563(5) 1.1670(4) 1.000 0.0792(19) d . . .
C51 C Uani 0.3444(4) 0.9299(4) 1.2478(4) 1.000 0.0770(19) d D . .
C52 C Uani 0.4472(5) 0.9946(6) 1.3200(5) 0.750 0.0646(19) d DP . 1
C53 C Uani 0.4352(6) 1.0789(7) 1.4002(5) 0.750 0.064(3) d DP . 1
C54 C Uani 0.5380(6) 1.1526(6) 1.4740(5) 0.750 0.072(2) d DP . 1
C55 C Uani 0.5266(10) 1.2382(8) 1.5572(6) 0.750 0.103(4) d DP . 1
C56 C Uani -0.1505(9) 0.8086(8) 0.9298(6) 0.500 0.060(3) d UP . 1
C57 C Uani 0.0299(13) 0.8515(11) 0.8514(12) 0.500 0.088(4) d UP . 1
C58 C Uani 0.1017(10) 0.9141(10) 0.9158(8) 0.500 0.065(3) d UP . 2
C59 C Uani -0.1210(11) 0.7626(10) 0.8374(11) 0.500 0.095(4) d UP . 2
C54A C Uani 0.4664(16) 1.1689(19) 1.5143(14) 0.250 0.082(9) d DP . 2
C55A C Uani 0.5762(17) 1.235(2) 1.498(2) 0.250 0.092(10) d DP . 2
C43A C Uani -0.174(3) 0.707(3) 1.463(2) 0.250 0.132(6) d DUP B 2
C44A C Uani -0.078(3) 0.805(3) 1.524(3) 0.250 0.149(6) d DUP B 2
C45A C Uani -0.101(4) 0.890(3) 1.596(3) 0.250 0.151(6) d DUP B 2
C52A C Uani 0.401(2) 0.996(2) 1.3605(15) 0.250 0.079(9) d DP . 2
C53A C Uani 0.3897(17) 1.0971(14) 1.4211(12) 0.250 0.056(6) d DP . 2
H7 H Uiso 0.24060 0.67040 0.99720 1.000 0.0660 c R . .
H8 H Uiso 0.16350 0.76100 0.77740 1.000 0.0730 c R . .
H14B H Uiso 0.63160 0.66060 0.73760 1.000 0.1080 c R . .
H15A H Uiso 0.63010 0.52400 0.60840 1.000 0.1400 c R . .
H15B H Uiso 0.50400 0.47660 0.58120 1.000 0.1400 c R . .
H15C H Uiso 0.55420 0.47100 0.67690 1.000 0.1400 c R . .
H17 H Uiso 0.06120 0.50000 0.78940 1.000 0.0760 c R . .
H18 H Uiso -0.16240 0.59180 0.71590 1.000 0.0990 c R . .
H19 H Uiso 0.02640 0.38280 0.63730 1.000 0.0890 c R . .
H20 H Uiso -0.19370 0.47880 0.56140 1.000 0.1030 c R . .
H22A H Uiso -0.04960 0.35300 0.45590 1.000 0.1160 c R . .
H22B H Uiso -0.16750 0.34330 0.44320 1.000 0.1160 c R . .
H23A H Uiso -0.10990 0.20860 0.52720 1.000 0.1010 c R . .
H23B H Uiso -0.22770 0.19830 0.51270 1.000 0.1010 c R . .
H24A H Uiso -0.23950 0.13530 0.34480 1.000 0.1180 c R . .
H24B H Uiso -0.12070 0.14760 0.35820 1.000 0.1180 c R . .
H25A H Uiso -0.24360 -0.03230 0.32640 1.000 0.2070 c R . .
H25B H Uiso -0.29240 -0.00050 0.41880 1.000 0.2070 c R . .
H25C H Uiso -0.17390 0.01070 0.42890 1.000 0.2070 c R . .
H27 H Uiso -0.28380 0.65060 0.97070 1.000 0.0710 c R . .
H28 H Uiso -0.20180 0.41170 0.83730 1.000 0.0710 c R . .
H29 H Uiso -0.46440 0.52510 0.92720 1.000 0.0770 c R . .
H30 H Uiso -0.38180 0.28960 0.79360 1.000 0.0760 c R . .
H32A H Uiso -0.57510 0.26910 0.76050 1.000 0.0920 c R . .
H32B H Uiso -0.60600 0.35120 0.83470 1.000 0.0920 c R . .
H33A H Uiso -0.57800 0.27220 0.95680 1.000 0.1010 c R . .
H33B H Uiso -0.67800 0.19100 0.87620 1.000 0.1010 c R . .
H34A H Uiso -0.47740 0.18280 0.89030 1.000 0.1060 c R . .
H34B H Uiso -0.57190 0.10580 0.80320 1.000 0.1060 c R . .
H35A H Uiso -0.57500 0.01050 0.91300 1.000 0.1770 c R . .
H35B H Uiso -0.68090 0.02720 0.90950 1.000 0.1770 c R . .
H35C H Uiso -0.58470 0.10240 0.99540 1.000 0.1770 c R . .
H37 H Uiso -0.01800 0.86630 1.17740 1.000 0.1100 c R . .
H38 H Uiso -0.18840 0.53900 1.09450 1.000 0.0620 c R . .
H39 H Uiso -0.08820 0.87600 1.31870 1.000 0.1260 c R . .
H40 H Uiso -0.25350 0.55100 1.23890 1.000 0.0690 c R . .
H42A H Uiso -0.28940 0.73610 1.37610 0.750 0.1200 c RP A 1
H42B H Uiso -0.25480 0.64870 1.39450 0.750 0.1200 c RP A 1
H43A H Uiso -0.13190 0.87720 1.46900 0.750 0.1040 c RP B 1
H43B H Uiso -0.08860 0.79350 1.48190 0.750 0.1040 c RP B 1
H44A H Uiso -0.27690 0.78120 1.55430 0.750 0.1410 c RP B 1
H44B H Uiso -0.19190 0.74600 1.59050 0.750 0.1410 c RP B 1
H45A H Uiso -0.18590 0.90080 1.69950 0.750 0.1780 c RP B 1
H45B H Uiso -0.15360 0.96350 1.62250 0.750 0.1780 c RP B 1
H45C H Uiso -0.07430 0.92450 1.66360 0.750 0.1780 c RP B 1
H47 H Uiso 0.10190 0.72520 1.19980 1.000 0.0850 c R . .
H48 H Uiso 0.24900 0.91650 1.04020 1.000 0.0820 c R . .
H49 H Uiso 0.25510 0.82020 1.31570 1.000 0.0980 c R . .
H50 H Uiso 0.39620 1.01660 1.15850 1.000 0.0950 c R . .
H52A H Uiso 0.46410 0.94520 1.34600 0.750 0.0780 c RP . 1
H52B H Uiso 0.50660 1.03090 1.28860 0.750 0.0780 c RP . 1
H53A H Uiso 0.37770 1.04140 1.43280 0.750 0.0770 c RP . 1
H53B H Uiso 0.41350 1.12460 1.37290 0.750 0.0770 c RP . 1
H54A H Uiso 0.59520 1.19060 1.44140 0.750 0.0860 c RP . 1
H54B H Uiso 0.56020 1.10660 1.50050 0.750 0.0860 c RP . 1
H55A H Uiso 0.59430 1.28100 1.60060 0.750 0.1550 c RP . 1
H55B H Uiso 0.47130 1.20150 1.59110 0.750 0.1550 c RP . 1
H55C H Uiso 0.50700 1.28590 1.53210 0.750 0.1550 c RP . 1
H9 H Uiso 0.39680 0.67600 0.93980 1.000 0.0720 c R . .
H10 H Uiso 0.32040 0.76820 0.72070 1.000 0.0780 c R . .
H12A H Uiso 0.49870 0.77640 0.74680 1.000 0.0890 c R . .
H12B H Uiso 0.53770 0.75860 0.84060 1.000 0.0890 c R . .
H13A H Uiso 0.40730 0.58280 0.67550 1.000 0.0830 c R . .
H13B H Uiso 0.45300 0.56810 0.76830 1.000 0.0830 c R . .
H14A H Uiso 0.58230 0.66660 0.64180 1.000 0.1080 c R . .
H42C H Uiso -0.29940 0.65980 1.37210 0.250 0.1200 d RP A 2
H42D H Uiso -0.23570 0.78850 1.40480 0.250 0.1200 d RP A 2
H43C H Uiso -0.15110 0.65010 1.43650 0.250 0.1590 c RP B 2
H43D H Uiso -0.22600 0.68110 1.50420 0.250 0.1590 c RP B 2
H44C H Uiso -0.03260 0.84040 1.48230 0.250 0.1780 c RP B 2
H44D H Uiso -0.03720 0.77990 1.55940 0.250 0.1780 c RP B 2
H45D H Uiso -0.03830 0.96010 1.61370 0.250 0.2260 c RP B 2
H45E H Uiso -0.11890 0.86780 1.65240 0.250 0.2260 c RP B 2
H45F H Uiso -0.16120 0.89710 1.56720 0.250 0.2260 c RP B 2
H52C H Uiso 0.37600 0.94240 1.39510 0.250 0.0950 c RP . 2
H52D H Uiso 0.47810 1.01870 1.36220 0.250 0.0950 c RP . 2
H53C H Uiso 0.39560 1.14360 1.38060 0.250 0.0670 c RP . 2
H53D H Uiso 0.31670 1.07160 1.43600 0.250 0.0670 c RP . 2
H54C H Uiso 0.43860 1.21810 1.55060 0.250 0.0990 c RP . 2
H54D H Uiso 0.47020 1.12300 1.55250 0.250 0.0990 c RP . 2
H55D H Uiso 0.62250 1.27990 1.55830 0.250 0.1370 c RP . 2
H55E H Uiso 0.57270 1.28030 1.45990 0.250 0.1370 c RP . 2
H55F H Uiso 0.60480 1.18600 1.46340 0.250 0.1370 c RP . 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Se2 2.249(2) . . yes
Se1 Fe1 2.5794(15) . . yes
Se1 C58 1.803(12) . . yes
Se2 Fe1 2.3178(17) . . yes
Se2 O1 1.805(9) . . yes
Se2 C56 1.634(9) . . yes
Fe1 C1 2.126(4) . . yes
Fe1 C2 2.106(5) . . yes
Fe1 C3 2.118(5) . . yes
Fe1 C4 2.144(4) . . yes
Fe1 C5 2.151(4) . . yes
Fe1 C56 1.986(13) . . yes
Fe1 C57 1.671(16) . . yes
Fe1 C58 1.960(14) . . yes
Fe1 C59 1.800(16) . . yes
O1 C56 0.997(15) . . yes
O2 O3 1.735(14) . . yes
O2 C57 1.25(2) . . yes
O3 C57 1.534(18) . . yes
O3 C58 1.020(15) . . yes
O4 C59 1.16(2) . . yes
C1 C2 1.432(6) . . no
C1 C5 1.427(6) . . no
C1 C6 1.498(6) . . no
C2 C3 1.437(6) . . no
C2 C16 1.478(6) . . no
C3 C4 1.431(6) . . no
C3 C26 1.486(7) . . no
C4 C5 1.441(6) . . no
C4 C36 1.485(6) . . no
C5 C46 1.471(6) . . no
C6 C7 1.396(6) . . no
C6 C8 1.378(6) . . no
C7 C9 1.390(7) . . no
C8 C10 1.391(8) . . no
C9 C11 1.383(8) . . no
C10 C11 1.396(8) . . no
C11 C12 1.517(8) . . no
C12 C13 1.518(8) . . no
C13 C14 1.523(9) . . no
C14 C15 1.479(10) . . no
C16 C17 1.392(8) . . no
C16 C18 1.387(8) . . no
C17 C19 1.366(8) . . no
C18 C20 1.378(8) . . no
C19 C21 1.409(9) . . no
C20 C21 1.380(10) . . no
C21 C22 1.490(8) . . no
C22 C23 1.538(11) . . no
C23 C24 1.527(9) . . no
C24 C25 1.459(13) . . no
C26 C27 1.403(7) . . no
C26 C28 1.384(7) . . no
C27 C29 1.391(7) . . no
C28 C30 1.379(7) . . no
C29 C31 1.375(7) . . no
C30 C31 1.386(7) . . no
C31 C32 1.522(8) . . no
C32 C33 1.565(9) . . no
C33 C34 1.499(10) . . no
C34 C35 1.519(11) . . no
C36 C37 1.387(8) . . no
C36 C38 1.385(7) . . no
C37 C39 1.384(10) . . no
C38 C40 1.394(6) . . no
C39 C41 1.375(10) . . no
C40 C41 1.362(8) . . no
C41 C42 1.512(9) . . no
C42 C43 1.503(10) . . no
C42 C43A 1.43(4) . . no
C43 C44 1.511(13) . . no
C43A C44A 1.48(6) . . no
C44 C45 1.455(16) . . no
C44A C45A 1.52(6) . . no
C46 C48 1.385(7) . . no
C46 C47 1.374(7) . . no
C47 C49 1.381(8) . . no
C48 C50 1.368(8) . . no
C49 C51 1.415(8) . . no
C50 C51 1.333(8) . . no
C51 C52A 1.63(2) . . no
C51 C52 1.501(9) . . no
C52 C53 1.495(11) . . no
C52A C53A 1.53(3) . . no
C53 C54 1.522(11) . . no
C53A C54A 1.51(3) . . no
C54 C55 1.529(13) . . no
C54A C55A 1.47(4) . . no
C56 C59 1.481(18) . . no
C57 C58 1.19(2) . . 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
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 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 H32A 0.9700 . . no
C32 H32B 0.9700 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C35 H35A 0.9600 . . no
C35 H35B 0.9600 . . no
C35 H35C 0.9600 . . no
C37 H37 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
C42 H42C 0.9700 . . no
C42 H42D 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
C43A H43C 0.9700 . . no
C43A H43D 0.9700 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C44A H44C 0.9700 . . no
C44A H44D 0.9700 . . no
C45 H45A 0.9600 . . no
C45 H45B 0.9600 . . no
C45 H45C 0.9600 . . no
C45A H45D 0.9600 . . no
C45A H45E 0.9600 . . no
C45A H45F 0.9700 . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C52 H52B 0.9700 . . no
C52 H52A 0.9700 . . no
C52A H52D 0.9700 . . no
C52A H52C 0.9700 . . no
C53 H53A 0.9700 . . no
C53 H53B 0.9700 . . no
C53A H53C 0.9700 . . no
C53A H53D 0.9700 . . no
C54 H54B 0.9700 . . no
C54 H54A 0.9700 . . no
C54A H54C 0.9700 . . no
C54A H54D 0.9700 . . no
C55 H55C 0.9600 . . no
C55 H55B 0.9600 . . no
C55 H55A 0.9600 . . no
C55A H55D 0.9500 . . no
C55A H55E 0.9600 . . no
C55A H55F 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Se1 Fe1 56.88(5) . . . yes
Se2 Se1 C58 96.8(5) . . . yes
Fe1 Se1 C58 49.3(4) . . . yes
Se1 Se2 Fe1 68.76(6) . . . yes
Se1 Se2 O1 132.7(3) . . . yes
Se1 Se2 C56 115.9(4) . . . yes
Fe1 Se2 O1 89.8(3) . . . yes
Fe1 Se2 C56 57.3(5) . . . yes
Se1 Fe1 Se2 54.37(5) . . . yes
Se1 Fe1 C1 106.03(12) . . . yes
Se1 Fe1 C2 145.58(13) . . . yes
Se1 Fe1 C3 142.60(12) . . . yes
Se1 Fe1 C4 103.48(12) . . . yes
Se1 Fe1 C5 85.04(12) . . . yes
Se1 Fe1 C56 91.9(3) . . . yes
Se1 Fe1 C57 76.7(6) . . . yes
Se1 Fe1 C58 44.2(3) . . . yes
Se1 Fe1 C59 117.5(4) . . . yes
Se2 Fe1 C1 142.99(12) . . . yes
Se2 Fe1 C2 148.40(14) . . . yes
Se2 Fe1 C3 108.64(13) . . . yes
Se2 Fe1 C4 87.32(12) . . . yes
Se2 Fe1 C5 104.28(12) . . . yes
Se2 Fe1 C56 43.8(3) . . . yes
Se2 Fe1 C57 103.2(6) . . . yes
Se2 Fe1 C58 90.4(4) . . . yes
Se2 Fe1 C59 87.2(5) . . . yes
C1 Fe1 C2 39.55(17) . . . yes
C1 Fe1 C3 66.18(17) . . . yes
C1 Fe1 C4 65.58(16) . . . yes
C1 Fe1 C5 38.99(16) . . . yes
C1 Fe1 C56 159.0(3) . . . yes
C1 Fe1 C57 101.2(6) . . . yes
C1 Fe1 C58 92.6(4) . . . yes
C1 Fe1 C59 128.4(5) . . . yes
C2 Fe1 C3 39.77(18) . . . yes
C2 Fe1 C4 66.11(17) . . . yes
C2 Fe1 C5 66.15(16) . . . yes
C2 Fe1 C56 121.7(3) . . . yes
C2 Fe1 C57 105.9(6) . . . yes
C2 Fe1 C58 120.5(4) . . . yes
C2 Fe1 C59 93.6(5) . . . yes
C3 Fe1 C4 39.22(16) . . . yes
C3 Fe1 C5 66.07(17) . . . yes
C3 Fe1 C56 92.9(3) . . . yes
C3 Fe1 C57 139.8(6) . . . yes
C3 Fe1 C58 158.5(4) . . . yes
C3 Fe1 C59 91.5(5) . . . yes
C4 Fe1 C5 39.22(17) . . . yes
C4 Fe1 C56 100.1(3) . . . yes
C4 Fe1 C57 166.5(7) . . . yes
C4 Fe1 C58 136.3(4) . . . yes
C4 Fe1 C59 123.8(5) . . . yes
C5 Fe1 C56 135.7(3) . . . yes
C5 Fe1 C57 128.2(7) . . . yes
C5 Fe1 C58 100.2(4) . . . yes
C5 Fe1 C59 157.0(5) . . . yes
C56 Fe1 C57 93.5(7) . . . yes
C56 Fe1 C58 108.0(5) . . . yes
C56 Fe1 C59 45.7(6) . . . yes
C57 Fe1 C58 37.1(7) . . . yes
C57 Fe1 C59 66.0(8) . . . yes
C58 Fe1 C59 99.6(6) . . . yes
Se2 O1 C56 63.9(7) . . . yes
O3 O2 C57 59.2(9) . . . yes
O2 O3 C58 95.2(10) . . . yes
C57 O3 C58 50.6(10) . . . yes
Fe1 C1 C2 69.5(3) . . . yes
Fe1 C1 C5 71.5(2) . . . yes
Fe1 C1 C6 132.8(3) . . . yes
C2 C1 C5 108.7(4) . . . no
C2 C1 C6 124.5(4) . . . no
C5 C1 C6 126.1(4) . . . no
Fe1 C2 C1 71.0(3) . . . yes
Fe1 C2 C3 70.6(3) . . . yes
Fe1 C2 C16 129.8(4) . . . yes
C1 C2 C3 107.7(4) . . . no
C1 C2 C16 125.2(4) . . . no
C3 C2 C16 126.6(4) . . . no
Fe1 C3 C2 69.7(3) . . . yes
Fe1 C3 C4 71.4(3) . . . yes
Fe1 C3 C26 129.9(4) . . . yes
C2 C3 C4 107.9(4) . . . no
C2 C3 C26 124.7(4) . . . no
C4 C3 C26 127.0(4) . . . no
Fe1 C4 C3 69.4(3) . . . yes
Fe1 C4 C5 70.6(2) . . . yes
Fe1 C4 C36 130.2(3) . . . yes
C3 C4 C5 108.2(4) . . . no
C3 C4 C36 126.3(4) . . . no
C5 C4 C36 125.2(4) . . . no
Fe1 C5 C1 69.6(2) . . . yes
Fe1 C5 C4 70.2(2) . . . yes
Fe1 C5 C46 130.3(3) . . . yes
C1 C5 C4 107.4(4) . . . no
C1 C5 C46 124.1(4) . . . no
C4 C5 C46 128.1(4) . . . no
C1 C6 C7 118.4(4) . . . no
C1 C6 C8 123.2(4) . . . no
C7 C6 C8 118.3(4) . . . no
C6 C7 C9 120.9(4) . . . no
C6 C8 C10 120.8(5) . . . no
C7 C9 C11 120.9(5) . . . no
C8 C10 C11 121.0(5) . . . no
C9 C11 C10 118.1(5) . . . no
C9 C11 C12 121.2(5) . . . no
C10 C11 C12 120.8(5) . . . no
C11 C12 C13 113.8(5) . . . no
C12 C13 C14 112.5(5) . . . no
C13 C14 C15 113.5(6) . . . no
C2 C16 C17 118.3(4) . . . no
C2 C16 C18 123.7(5) . . . no
C17 C16 C18 117.9(5) . . . no
C16 C17 C19 121.7(5) . . . no
C16 C18 C20 120.6(6) . . . no
C17 C19 C21 120.4(6) . . . no
C18 C20 C21 121.7(6) . . . no
C19 C21 C20 117.6(5) . . . no
C19 C21 C22 119.9(6) . . . no
C20 C21 C22 122.5(6) . . . no
C21 C22 C23 112.3(5) . . . no
C22 C23 C24 114.6(5) . . . no
C23 C24 C25 113.3(6) . . . no
C3 C26 C27 123.0(4) . . . no
C3 C26 C28 119.0(4) . . . no
C27 C26 C28 118.0(4) . . . no
C26 C27 C29 120.0(5) . . . no
C26 C28 C30 121.1(5) . . . no
C27 C29 C31 121.8(4) . . . no
C28 C30 C31 121.5(5) . . . no
C29 C31 C30 117.7(5) . . . no
C29 C31 C32 121.6(4) . . . no
C30 C31 C32 120.8(5) . . . no
C31 C32 C33 113.6(5) . . . no
C32 C33 C34 115.8(5) . . . no
C33 C34 C35 112.2(7) . . . no
C4 C36 C37 122.7(5) . . . no
C4 C36 C38 119.7(4) . . . no
C37 C36 C38 117.6(4) . . . no
C36 C37 C39 120.3(6) . . . no
C36 C38 C40 121.1(4) . . . no
C37 C39 C41 121.9(7) . . . no
C38 C40 C41 121.1(5) . . . no
C39 C41 C40 118.0(6) . . . no
C39 C41 C42 121.9(6) . . . no
C40 C41 C42 120.1(6) . . . no
C41 C42 C43 116.9(7) . . . no
C41 C42 C43A 116.9(17) . . . no
C42 C43 C44 116.0(9) . . . no
C42 C43A C44A 117(3) . . . no
C43 C44 C45 114.0(11) . . . no
C43A C44A C45A 116(4) . . . no
C5 C46 C48 121.8(4) . . . no
C5 C46 C47 121.1(4) . . . no
C47 C46 C48 116.8(4) . . . no
C46 C47 C49 120.8(5) . . . no
C46 C48 C50 122.5(5) . . . no
C47 C49 C51 120.7(5) . . . no
C48 C50 C51 121.4(6) . . . no
C49 C51 C52A 99.8(10) . . . no
C50 C51 C52 118.8(6) . . . no
C49 C51 C52 123.5(5) . . . no
C49 C51 C50 117.7(5) . . . no
C50 C51 C52A 136.4(10) . . . no
C51 C52 C53 110.3(6) . . . no
C51 C52A C53A 124.1(19) . . . no
C52 C53 C54 113.8(7) . . . no
C52A C53A C54A 120(2) . . . no
C53 C54 C55 114.5(8) . . . no
C53A C54A C55A 112.0(19) . . . no
Fe1 C56 C59 60.5(8) . . . yes
O1 C56 C59 128.8(11) . . . yes
Se2 C56 Fe1 79.0(5) . . . yes
Se2 C56 O1 82.9(8) . . . yes
Se2 C56 C59 133.6(11) . . . yes
Fe1 C56 O1 157.9(10) . . . yes
Fe1 C57 O3 126.4(11) . . . yes
Fe1 C57 C58 84.8(11) . . . yes
Fe1 C57 O2 157.3(14) . . . yes
O2 C57 C58 117.8(15) . . . yes
O2 C57 O3 76.2(10) . . . yes
Se1 C58 O3 119.5(11) . . . yes
Se1 C58 Fe1 86.4(5) . . . yes
Fe1 C58 O3 145.9(11) . . . yes
Fe1 C58 C57 58.1(10) . . . yes
Se1 C58 C57 131.1(14) . . . yes
O3 C58 C57 87.8(12) . . . yes
Fe1 C59 C56 73.8(8) . . . yes
O4 C59 C56 103.6(14) . . . yes
Fe1 C59 O4 175.6(13) . . . yes
C6 C7 H7 119.00 . . . no
C9 C7 H7 120.00 . . . no
C6 C8 H8 120.00 . . . no
C10 C8 H8 120.00 . . . no
C7 C9 H9 120.00 . . . no
C11 C9 H9 120.00 . . . no
C8 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 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
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 110.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C16 C17 H17 119.00 . . . no
C19 C17 H17 119.00 . . . no
C16 C18 H18 120.00 . . . no
C20 C18 H18 120.00 . . . no
C17 C19 H19 120.00 . . . no
C21 C19 H19 120.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C23 C24 H24A 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
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 110.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C27 H27 120.00 . . . no
C26 C28 H28 119.00 . . . no
C30 C28 H28 120.00 . . . no
C27 C29 H29 119.00 . . . no
C31 C29 H29 119.00 . . . no
C28 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C32 C33 H33A 108.00 . . . no
C32 C33 H33B 108.00 . . . no
C34 C33 H33A 108.00 . . . no
C34 C33 H33B 108.00 . . . no
H33A C33 H33B 107.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C34 C35 H35A 110.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 110.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C36 C37 H37 120.00 . . . no
C39 C37 H37 120.00 . . . 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 108.00 . . . no
C41 C42 H42B 108.00 . . . no
C41 C42 H42C 109.00 . . . no
C41 C42 H42D 109.00 . . . no
C43 C42 H42A 108.00 . . . no
C43 C42 H42B 108.00 . . . no
H42A C42 H42B 107.00 . . . no
C43A C42 H42C 103.00 . . . no
C43A C42 H42D 111.00 . . . no
H42C C42 H42D 108.00 . . . no
C42 C43 H43A 108.00 . . . no
C42 C43 H43B 108.00 . . . no
C44 C43 H43A 108.00 . . . no
C44 C43 H43B 108.00 . . . no
H43A C43 H43B 107.00 . . . no
C42 C43A H43D 108.00 . . . no
C44A C43A H43C 108.00 . . . no
C42 C43A H43C 108.00 . . . no
H43C C43A H43D 108.00 . . . no
C44A C43A H43D 108.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H44A 109.00 . . . no
C45 C44 H44B 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C45 C44 H44A 109.00 . . . no
C43A C44A H44C 108.00 . . . no
C43A C44A H44D 108.00 . . . no
H44C C44A H44D 108.00 . . . no
C45A C44A H44C 108.00 . . . no
C45A C44A H44D 108.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 110.00 . . . no
C44 C45 H45C 110.00 . . . no
H45A C45 H45B 109.00 . . . no
H45B C45 H45C 110.00 . . . no
H45A C45 H45C 109.00 . . . no
C44A C45A H45E 110.00 . . . no
C44A C45A H45F 110.00 . . . no
H45D C45A H45F 109.00 . . . no
H45E C45A H45F 109.00 . . . no
H45D C45A H45E 110.00 . . . no
C44A C45A H45D 110.00 . . . no
C46 C47 H47 120.00 . . . no
C49 C47 H47 120.00 . . . no
C46 C48 H48 119.00 . . . no
C50 C48 H48 119.00 . . . no
C47 C49 H49 120.00 . . . no
C51 C49 H49 120.00 . . . no
C48 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C51 C52 H52A 110.00 . . . no
C51 C52 H52B 110.00 . . . no
C53 C52 H52A 110.00 . . . no
C53 C52 H52B 110.00 . . . no
H52A C52 H52B 108.00 . . . no
C51 C52A H52C 106.00 . . . no
C51 C52A H52D 106.00 . . . no
C53A C52A H52C 106.00 . . . no
C53A C52A H52D 106.00 . . . no
H52C C52A H52D 107.00 . . . no
H53A C53 H53B 108.00 . . . no
C52 C53 H53B 109.00 . . . no
C54 C53 H53A 109.00 . . . no
C52 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
C52A C53A H53D 107.00 . . . no
C54A C53A H53C 107.00 . . . no
C52A C53A H53C 107.00 . . . no
H53C C53A H53D 107.00 . . . no
C54A C53A H53D 107.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54A 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C55 C54 H54A 109.00 . . . no
C55 C54 H54B 109.00 . . . no
C53A C54A H54D 109.00 . . . no
H54C C54A H54D 108.00 . . . no
C55A C54A H54C 109.00 . . . no
C55A C54A H54D 109.00 . . . no
C53A C54A H54C 109.00 . . . no
C54 C55 H55A 110.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 110.00 . . . no
C54A C55A H55D 110.00 . . . no
C54A C55A H55E 110.00 . . . no
C54A C55A H55F 109.00 . . . no
H55D C55A H55E 110.00 . . . no
H55D C55A H55F 109.00 . . . no
H55E C55A H55F 109.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Se1 Se2 O1 -68.7(4) . . . . no
Fe1 Se1 Se2 C56 -33.6(4) . . . . no
C58 Se1 Se2 Fe1 30.5(4) . . . . no
C58 Se1 Se2 O1 -38.2(6) . . . . no
C58 Se1 Se2 C56 -3.1(6) . . . . no
Se2 Se1 Fe1 C57 117.3(7) . . . . no
C58 Se1 Fe1 C57 -21.1(9) . . . . no
C58 Se1 Fe1 Se2 -138.4(6) . . . . no
Se2 Se1 Fe1 C1 -144.72(13) . . . . no
C58 Se1 Fe1 C1 76.9(6) . . . . no
Se2 Se1 Fe1 C2 -143.9(2) . . . . no
C58 Se1 Fe1 C2 77.7(6) . . . . no
Se2 Se1 Fe1 C3 -73.1(2) . . . . no
C58 Se1 Fe1 C3 148.5(6) . . . . no
Se2 Se1 Fe1 C4 -76.65(14) . . . . no
C58 Se1 Fe1 C4 145.0(6) . . . . no
Se2 Se1 Fe1 C5 -111.52(13) . . . . no
C58 Se1 Fe1 C5 110.1(6) . . . . no
Se2 Se1 Fe1 C56 24.2(3) . . . . no
C58 Se1 Fe1 C56 -114.2(7) . . . . no
Fe1 Se1 C58 C57 40.9(14) . . . . no
C58 Se1 Fe1 C59 -74.6(8) . . . . no
Se2 Se1 Fe1 C58 138.4(6) . . . . no
Se2 Se1 Fe1 C59 63.7(6) . . . . no
Se2 Se1 C58 Fe1 -34.1(4) . . . . no
Fe1 Se1 C58 O3 156.7(17) . . . . no
Se2 Se1 C58 C57 6.9(16) . . . . no
Se2 Se1 C58 O3 122.6(13) . . . . no
Fe1 Se2 O1 C56 10.7(8) . . . . no
C56 Se2 Fe1 C1 -149.0(5) . . . . no
Se1 Se2 O1 C56 70.9(9) . . . . no
O1 Se2 Fe1 C1 -155.9(3) . . . . no
O1 Se2 Fe1 Se1 136.8(3) . . . . no
C56 Se2 Fe1 Se1 143.7(4) . . . . no
Se1 Se2 Fe1 C1 67.3(2) . . . . no
C56 Se2 Fe1 C3 -74.1(4) . . . . no
Se1 Se2 Fe1 C4 108.70(13) . . . . no
O1 Se2 Fe1 C4 -114.5(3) . . . . no
C56 Se2 Fe1 C4 -107.6(4) . . . . no
Se1 Se2 Fe1 C5 73.01(13) . . . . no
O1 Se2 Fe1 C5 -150.2(3) . . . . no
C56 Se2 Fe1 C5 -143.3(4) . . . . no
Se1 Se2 Fe1 C56 -143.7(4) . . . . no
O1 Se2 Fe1 C56 -6.9(5) . . . . no
Se1 Se2 Fe1 C57 -62.7(6) . . . . no
O1 Se2 Fe1 C57 74.1(7) . . . . no
C56 Se2 Fe1 C57 81.0(8) . . . . no
Se1 Se2 Fe1 C58 -27.6(4) . . . . no
O1 Se2 Fe1 C58 109.2(5) . . . . no
C56 Se2 Fe1 C58 116.1(6) . . . . no
Se1 Se2 Fe1 C59 -127.2(5) . . . . no
O1 Se2 Fe1 C59 9.6(5) . . . . no
C56 Se2 Fe1 C59 16.5(6) . . . . no
O1 Se2 Fe1 C3 -81.0(3) . . . . no
Se1 Se2 C56 Fe1 37.8(4) . . . . no
O1 Se2 C56 Fe1 167.3(9) . . . . no
Se1 Se2 Fe1 C2 140.5(2) . . . . no
O1 Se2 Fe1 C2 -82.7(4) . . . . no
C56 Se2 Fe1 C2 -75.8(5) . . . . no
Se1 Se2 Fe1 C3 142.16(14) . . . . no
Fe1 Se2 C56 C59 -28.5(11) . . . . no
O1 Se2 C56 C59 138.8(16) . . . . no
Fe1 Se2 C56 O1 -167.3(9) . . . . no
Se1 Se2 C56 C59 9.3(14) . . . . no
Se1 Se2 C56 O1 -129.5(7) . . . . no
Se2 Fe1 C1 C2 128.0(2) . . . . no
C3 Fe1 C1 C2 38.3(3) . . . . no
C59 Fe1 C58 O3 -22(2) . . . . no
Se1 Fe1 C1 C2 179.3(2) . . . . no
C57 Fe1 C1 C5 139.4(6) . . . . no
C58 Fe1 C1 C5 103.0(4) . . . . no
C4 Fe1 C1 C2 81.5(3) . . . . no
C5 Fe1 C1 C2 119.1(4) . . . . no
C56 Fe1 C1 C2 31.8(8) . . . . no
C57 Fe1 C1 C2 -101.5(6) . . . . no
C56 Fe1 C1 C5 -87.4(8) . . . . no
C58 Fe1 C1 C2 -137.9(4) . . . . no
C59 Fe1 C1 C2 -33.4(7) . . . . no
C59 Fe1 C1 C5 -152.5(6) . . . . no
Se1 Fe1 C1 C6 -62.3(4) . . . . no
Se2 Fe1 C1 C6 -113.5(4) . . . . no
C2 Fe1 C1 C6 118.5(5) . . . . no
C3 Fe1 C1 C6 156.8(4) . . . . no
Se1 Fe1 C56 Se2 -28.8(3) . . . . no
C1 Fe1 C56 Se2 120.1(7) . . . . no
C2 Fe1 C56 Se2 143.3(3) . . . . no
C3 Fe1 C56 Se2 114.1(3) . . . . no
C4 Fe1 C56 Se2 75.3(4) . . . . no
C5 Fe1 C56 Se2 56.1(6) . . . . no
C57 Fe1 C56 Se2 -105.6(6) . . . . no
C58 Fe1 C56 Se2 -70.8(5) . . . . no
C59 Fe1 C56 Se2 -156.7(9) . . . . no
Se1 Fe1 C56 O1 7(2) . . . . no
Se2 Fe1 C56 O1 35(2) . . . . no
Se1 Fe1 C1 C5 60.1(2) . . . . no
Se2 Fe1 C1 C5 8.9(3) . . . . no
C2 Fe1 C1 C5 -119.1(4) . . . . no
C3 Fe1 C1 C5 -80.8(3) . . . . no
C4 Fe1 C1 C5 -37.7(2) . . . . no
C57 Fe1 C56 O1 -70(2) . . . . no
C58 Fe1 C56 O1 -35(2) . . . . no
C59 Fe1 C56 O1 -121(3) . . . . no
Se1 Fe1 C56 C59 127.9(7) . . . . no
Se2 Fe1 C56 C59 156.7(9) . . . . no
Se1 Fe1 C2 C1 -1.3(4) . . . . no
Se2 Fe1 C2 C1 -115.2(3) . . . . no
C3 Fe1 C2 C1 -117.6(4) . . . . no
C4 Fe1 C2 C1 -80.0(3) . . . . no
C5 Fe1 C2 C1 -36.9(2) . . . . no
C56 Fe1 C2 C1 -167.2(4) . . . . no
C57 Fe1 C2 C1 88.3(7) . . . . no
C58 Fe1 C2 C1 51.0(5) . . . . no
C59 Fe1 C2 C1 154.4(5) . . . . no
Se1 Fe1 C2 C3 116.3(3) . . . . no
Se2 Fe1 C2 C3 2.4(4) . . . . no
C1 Fe1 C2 C3 117.6(4) . . . . no
C4 Fe1 C2 C3 37.6(2) . . . . no
C5 Fe1 C2 C3 80.7(3) . . . . no
C56 Fe1 C2 C3 -49.6(4) . . . . no
C57 Fe1 C2 C3 -154.1(7) . . . . no
C58 Fe1 C2 C3 168.6(5) . . . . no
C59 Fe1 C2 C3 -88.0(5) . . . . no
Se1 Fe1 C2 C16 -121.7(4) . . . . no
Se2 Fe1 C2 C16 124.4(4) . . . . no
C1 Fe1 C2 C16 -120.4(5) . . . . no
C3 Fe1 C2 C16 122.0(5) . . . . no
C4 Fe1 C2 C16 159.6(5) . . . . no
C5 Fe1 C2 C16 -157.4(5) . . . . no
C56 Fe1 C2 C16 72.4(5) . . . . no
C57 Fe1 C2 C16 -32.1(8) . . . . no
C58 Fe1 C2 C16 -69.4(6) . . . . no
C59 Fe1 C2 C16 34.0(7) . . . . no
C5 Fe1 C57 O3 -49.1(17) . . . . no
C56 Fe1 C57 O3 114.7(14) . . . . no
C58 Fe1 C57 O3 -1.1(9) . . . . no
C59 Fe1 C57 O3 152.2(17) . . . . no
Se1 Fe1 C57 C58 24.6(10) . . . . no
Se2 Fe1 C57 C58 72.5(11) . . . . no
C1 Fe1 C57 C58 -79.4(11) . . . . no
C2 Fe1 C57 C58 -119.9(10) . . . . no
C3 Fe1 C57 C58 -145.6(8) . . . . no
C5 Fe1 C57 C58 -48.0(13) . . . . no
C56 Fe1 C57 C58 115.8(11) . . . . no
C59 Fe1 C57 C58 153.3(14) . . . . no
C2 Fe1 C4 C36 -158.8(5) . . . . no
C3 Fe1 C4 C36 -120.7(5) . . . . no
Se1 Fe1 C3 C2 -123.5(2) . . . . no
Se2 Fe1 C3 C2 -178.7(2) . . . . no
C1 Fe1 C3 C2 -38.1(3) . . . . no
C4 Fe1 C3 C2 -118.1(4) . . . . no
C5 Fe1 C3 C2 -80.9(3) . . . . no
C56 Fe1 C3 C2 139.6(3) . . . . no
C57 Fe1 C3 C2 40.7(11) . . . . no
C58 Fe1 C3 C2 -27.7(10) . . . . no
C59 Fe1 C3 C2 93.9(6) . . . . no
Se1 Fe1 C3 C4 -5.4(4) . . . . no
Se2 Fe1 C3 C4 -60.6(3) . . . . no
C1 Fe1 C56 O1 156(2) . . . . no
C2 Fe1 C56 O1 179(2) . . . . no
C3 Fe1 C56 O1 150(2) . . . . no
C4 Fe1 C56 O1 111(2) . . . . no
C5 Fe1 C56 O1 91(2) . . . . no
C58 Fe1 C3 C4 90.4(10) . . . . no
C59 Fe1 C3 C4 -148.1(6) . . . . no
Se1 Fe1 C3 C26 117.7(3) . . . . no
Se2 Fe1 C3 C26 62.5(4) . . . . no
C1 Fe1 C3 C26 -156.9(4) . . . . no
C2 Fe1 C3 C26 -118.8(5) . . . . no
C4 Fe1 C3 C26 123.1(5) . . . . no
C5 Fe1 C3 C26 160.3(4) . . . . no
C56 Fe1 C3 C26 20.8(5) . . . . no
C57 Fe1 C3 C26 -78.1(11) . . . . no
C58 Fe1 C3 C26 -146.5(10) . . . . no
C59 Fe1 C3 C26 -25.0(6) . . . . no
C2 Fe1 C58 O3 78(2) . . . . no
C3 Fe1 C58 O3 98(2) . . . . no
C4 Fe1 C58 O3 164.1(18) . . . . no
C5 Fe1 C58 O3 146(2) . . . . no
C56 Fe1 C58 O3 -69(2) . . . . no
C57 Fe1 C58 O3 2(2) . . . . no
C58 Fe1 C5 C4 160.2(4) . . . . no
Se1 Fe1 C58 C57 -144.4(14) . . . . no
Se2 Fe1 C58 C57 -111.8(12) . . . . no
C1 Fe1 C58 C57 105.1(12) . . . . no
C2 Fe1 C58 C57 75.4(12) . . . . no
C3 Fe1 C58 C57 95.6(15) . . . . no
C4 Fe1 C58 C57 161.7(11) . . . . no
C5 Fe1 C58 C57 143.7(11) . . . . no
Se1 Fe1 C4 C3 176.6(2) . . . . no
Se2 Fe1 C4 C3 124.3(3) . . . . no
C1 Fe1 C4 C3 -81.7(3) . . . . no
C2 Fe1 C4 C3 -38.1(3) . . . . no
C5 Fe1 C4 C3 -119.1(4) . . . . no
C56 Fe1 C4 C3 82.2(4) . . . . no
C58 Fe1 C4 C3 -148.0(6) . . . . no
C59 Fe1 C4 C3 39.5(7) . . . . no
Se1 Fe1 C4 C5 -64.3(2) . . . . no
Se2 Fe1 C4 C5 -116.6(2) . . . . no
C1 Fe1 C4 C5 37.5(2) . . . . no
C2 Fe1 C4 C5 81.0(3) . . . . no
C3 Fe1 C4 C5 119.1(4) . . . . no
C56 Fe1 C4 C5 -158.7(3) . . . . no
C58 Fe1 C4 C5 -28.9(6) . . . . no
C59 Fe1 C4 C5 158.6(6) . . . . no
Se1 Fe1 C4 C36 55.9(4) . . . . no
Se2 Fe1 C4 C36 3.6(4) . . . . no
C1 Fe1 C4 C36 157.7(4) . . . . no
C56 Fe1 C1 C6 150.2(7) . . . . no
C57 Fe1 C1 C6 17.0(7) . . . . no
C5 Fe1 C4 C36 120.2(5) . . . . no
C56 Fe1 C4 C36 -38.5(5) . . . . no
C58 Fe1 C4 C36 91.3(7) . . . . no
C59 Fe1 C4 C36 -81.2(7) . . . . no
C59 Fe1 C5 C4 -50.8(14) . . . . no
Se1 Fe1 C5 C46 -5.3(4) . . . . no
Se2 Fe1 C5 C46 -56.5(4) . . . . no
C1 Fe1 C5 C46 118.0(5) . . . . no
C2 Fe1 C5 C46 155.4(5) . . . . no
C3 Fe1 C5 C46 -160.9(4) . . . . no
C4 Fe1 C5 C46 -123.7(5) . . . . no
C56 Fe1 C5 C46 -92.9(6) . . . . no
C57 Fe1 C5 C46 63.5(8) . . . . no
C1 Fe1 C3 C4 80.0(3) . . . . no
C2 Fe1 C3 C4 118.1(4) . . . . no
C5 Fe1 C3 C4 37.2(3) . . . . no
C56 Fe1 C3 C4 -102.4(3) . . . . no
C57 Fe1 C3 C4 158.8(10) . . . . no
Se1 Fe1 C5 C1 -123.2(2) . . . . no
Se2 Fe1 C5 C1 -174.5(2) . . . . no
C2 Fe1 C5 C1 37.5(3) . . . . no
C3 Fe1 C5 C1 81.2(3) . . . . no
C4 Fe1 C5 C1 118.3(3) . . . . no
C56 Fe1 C5 C1 149.2(5) . . . . no
C57 Fe1 C5 C1 -54.5(7) . . . . no
C58 Fe1 C5 C1 -81.5(4) . . . . no
C59 Fe1 C5 C1 67.6(14) . . . . no
Se1 Fe1 C5 C4 118.5(2) . . . . no
Se2 Fe1 C5 C4 67.2(2) . . . . no
C1 Fe1 C5 C4 -118.3(3) . . . . no
C2 Fe1 C5 C4 -80.9(3) . . . . no
C3 Fe1 C5 C4 -37.2(2) . . . . no
C56 Fe1 C5 C4 30.9(5) . . . . no
C57 Fe1 C5 C4 -172.8(7) . . . . no
C2 Fe1 C57 O3 -121.0(13) . . . . no
C3 Fe1 C57 O3 -146.7(9) . . . . no
Se1 Fe1 C59 C56 -62.8(7) . . . . no
Se2 Fe1 C59 C56 -15.9(6) . . . . no
C1 Fe1 C59 C56 153.0(5) . . . . no
Se1 Fe1 C57 O2 -160(4) . . . . no
Se2 Fe1 C57 O2 -112(4) . . . . no
C1 Fe1 C57 O2 96(4) . . . . no
C2 Fe1 C57 O2 56(4) . . . . no
C3 Fe1 C57 O2 30(5) . . . . no
C58 Fe1 C5 C46 36.5(5) . . . . no
C59 Fe1 C5 C46 -174.4(13) . . . . no
Se1 Fe1 C57 O3 23.5(12) . . . . no
Se2 Fe1 C57 O3 71.5(14) . . . . no
C1 Fe1 C57 O3 -80.5(14) . . . . no
C59 Fe1 C1 C6 85.1(7) . . . . no
C5 Fe1 C59 C56 105.0(13) . . . . no
Se2 Fe1 C58 Se1 32.7(4) . . . . no
C1 Fe1 C58 Se1 -110.4(4) . . . . no
C2 Fe1 C58 Se1 -140.1(3) . . . . no
C2 Fe1 C59 C56 132.4(6) . . . . no
C3 Fe1 C59 C56 92.7(6) . . . . no
C4 Fe1 C59 C56 68.9(8) . . . . no
C58 Fe1 C57 O2 176(5) . . . . no
C57 Fe1 C59 C56 -121.8(9) . . . . no
C4 Fe1 C1 C6 -160.1(4) . . . . no
C5 Fe1 C1 C6 -122.4(5) . . . . no
C1 Fe1 C58 O3 108(2) . . . . no
C58 Fe1 C56 C59 85.9(8) . . . . no
C58 Fe1 C1 C6 -19.4(5) . . . . no
C5 Fe1 C58 Se1 -71.9(5) . . . . no
C56 Fe1 C58 Se1 73.5(5) . . . . no
C57 Fe1 C58 Se1 144.4(14) . . . . no
C59 Fe1 C58 Se1 119.9(6) . . . . no
C5 Fe1 C57 O2 128(4) . . . . no
C3 Fe1 C58 Se1 -120.0(8) . . . . no
C4 Fe1 C58 Se1 -53.9(8) . . . . no
C59 Fe1 C57 O2 -31(4) . . . . no
C57 Fe1 C56 C59 51.1(9) . . . . no
C56 Fe1 C57 O2 -69(4) . . . . no
C5 Fe1 C56 C59 -147.3(6) . . . . no
C1 Fe1 C56 C59 -83.2(10) . . . . no
C56 Fe1 C58 C57 -71.0(12) . . . . no
C59 Fe1 C58 C57 -24.6(13) . . . . no
C58 Fe1 C59 C56 -105.8(7) . . . . no
C4 Fe1 C56 C59 -128.1(7) . . . . no
Se1 Fe1 C58 O3 -142(3) . . . . no
Se2 Fe1 C58 O3 -109(2) . . . . no
C3 Fe1 C56 C59 -89.2(7) . . . . no
C2 Fe1 C56 C59 -60.0(8) . . . . no
Se2 O1 C56 Fe1 -35(2) . . . . no
Se2 O1 C56 C59 -142.3(16) . . . . no
O3 O2 C57 C58 -2.2(14) . . . . no
O3 O2 C57 Fe1 -177(4) . . . . no
C57 O2 O3 C58 2.3(14) . . . . no
O2 O3 C57 C58 177.1(18) . . . . no
C57 O3 C58 Se1 -137.2(18) . . . . no
C57 O3 C58 Fe1 -2.0(17) . . . . no
O2 O3 C58 C57 -2.1(13) . . . . no
C58 O3 C57 O2 -177.1(18) . . . . no
O2 O3 C57 Fe1 179(2) . . . . no
C58 O3 C57 Fe1 1.6(14) . . . . no
O2 O3 C58 Se1 -139.2(11) . . . . no
O2 O3 C58 Fe1 -4(2) . . . . no
C6 C1 C2 C3 170.2(4) . . . . no
C5 C1 C2 Fe1 61.0(3) . . . . no
Fe1 C1 C5 C4 60.2(3) . . . . no
Fe1 C1 C5 C46 -125.5(4) . . . . no
C6 C1 C2 C16 -2.6(7) . . . . no
C6 C1 C2 Fe1 -128.5(4) . . . . no
C5 C1 C2 C3 -0.4(5) . . . . no
C5 C1 C2 C16 -173.2(5) . . . . no
Fe1 C1 C6 C8 -37.3(6) . . . . no
C2 C1 C6 C7 -120.2(5) . . . . no
C2 C1 C6 C8 55.9(6) . . . . no
C2 C1 C5 Fe1 -59.7(3) . . . . no
Fe1 C1 C6 C7 146.6(4) . . . . no
C2 C1 C5 C4 0.5(5) . . . . no
Fe1 C1 C2 C3 -61.3(3) . . . . no
Fe1 C1 C2 C16 125.9(5) . . . . no
C5 C1 C6 C8 -135.2(5) . . . . no
C2 C1 C5 C46 174.8(4) . . . . no
C5 C1 C6 C7 48.7(6) . . . . no
C6 C1 C5 C46 4.4(7) . . . . no
C6 C1 C5 Fe1 129.9(4) . . . . no
C6 C1 C5 C4 -169.9(4) . . . . no
C16 C2 C3 C4 172.8(5) . . . . no
C16 C2 C3 Fe1 -125.8(5) . . . . no
Fe1 C2 C16 C18 -40.4(8) . . . . no
Fe1 C2 C3 C26 125.2(5) . . . . no
C1 C2 C3 Fe1 61.6(3) . . . . no
Fe1 C2 C3 C4 -61.5(3) . . . . no
C1 C2 C3 C26 -173.3(5) . . . . no
C3 C2 C16 C17 -121.8(6) . . . . no
Fe1 C2 C16 C17 143.6(4) . . . . no
C1 C2 C3 C4 0.1(5) . . . . no
C16 C2 C3 C26 -0.6(8) . . . . no
C1 C2 C16 C17 49.6(7) . . . . no
C3 C2 C16 C18 54.2(8) . . . . no
C1 C2 C16 C18 -134.3(6) . . . . no
C26 C3 C4 Fe1 -126.5(5) . . . . no
C2 C3 C4 C36 -174.3(4) . . . . no
C4 C3 C26 C27 50.8(7) . . . . no
C26 C3 C4 C36 -1.1(8) . . . . no
C2 C3 C4 C5 0.2(5) . . . . no
Fe1 C3 C26 C27 -45.5(6) . . . . no
C26 C3 C4 C5 173.4(5) . . . . no
Fe1 C3 C26 C28 136.3(4) . . . . no
C2 C3 C26 C28 44.7(7) . . . . no
C2 C3 C4 Fe1 60.4(3) . . . . no
Fe1 C3 C4 C5 -60.2(3) . . . . no
C2 C3 C26 C27 -137.1(5) . . . . no
C4 C3 C26 C28 -127.5(5) . . . . no
Fe1 C3 C4 C36 125.4(5) . . . . no
C3 C4 C5 Fe1 59.4(3) . . . . no
Fe1 C4 C5 C46 126.2(4) . . . . no
C5 C4 C36 C38 -127.7(5) . . . . no
C36 C4 C5 C1 174.1(4) . . . . no
C36 C4 C5 C46 0.1(7) . . . . no
Fe1 C4 C5 C1 -59.8(3) . . . . no
C36 C4 C5 Fe1 -126.1(4) . . . . no
C3 C4 C5 C1 -0.4(5) . . . . no
C3 C4 C5 C46 -174.4(4) . . . . no
Fe1 C4 C36 C37 -44.7(7) . . . . no
C5 C4 C36 C37 49.0(7) . . . . no
C3 C4 C36 C37 -137.5(6) . . . . no
Fe1 C4 C36 C38 138.7(4) . . . . no
C3 C4 C36 C38 45.9(7) . . . . no
Fe1 C5 C46 C48 -46.9(6) . . . . no
C4 C5 C46 C47 43.4(7) . . . . no
C1 C5 C46 C48 44.3(7) . . . . no
C1 C5 C46 C47 -129.7(5) . . . . no
C4 C5 C46 C48 -142.6(5) . . . . no
Fe1 C5 C46 C47 139.1(4) . . . . no
C1 C6 C7 C9 175.1(4) . . . . no
C7 C6 C8 C10 0.9(7) . . . . no
C1 C6 C8 C10 -175.2(4) . . . . no
C8 C6 C7 C9 -1.2(7) . . . . no
C6 C7 C9 C11 1.3(8) . . . . no
C6 C8 C10 C11 -0.7(8) . . . . no
C7 C9 C11 C10 -1.0(8) . . . . no
C7 C9 C11 C12 -179.2(5) . . . . no
C8 C10 C11 C9 0.7(8) . . . . no
C8 C10 C11 C12 179.0(5) . . . . no
C10 C11 C12 C13 -97.4(6) . . . . no
C9 C11 C12 C13 80.8(7) . . . . no
C11 C12 C13 C14 176.8(5) . . . . no
C12 C13 C14 C15 176.2(5) . . . . no
C17 C16 C18 C20 -0.3(10) . . . . no
C2 C16 C17 C19 175.4(5) . . . . no
C18 C16 C17 C19 -0.9(9) . . . . no
C2 C16 C18 C20 -176.3(6) . . . . no
C16 C17 C19 C21 -0.1(9) . . . . no
C16 C18 C20 C21 2.4(11) . . . . no
C17 C19 C21 C22 -178.1(6) . . . . no
C17 C19 C21 C20 2.1(10) . . . . no
C18 C20 C21 C22 177.0(7) . . . . no
C18 C20 C21 C19 -3.3(11) . . . . no
C19 C21 C22 C23 63.2(9) . . . . no
C20 C21 C22 C23 -117.1(8) . . . . no
C21 C22 C23 C24 -179.1(7) . . . . no
C22 C23 C24 C25 178.7(9) . . . . no
C28 C26 C27 C29 -0.1(7) . . . . no
C3 C26 C28 C30 178.9(4) . . . . no
C3 C26 C27 C29 -178.4(4) . . . . no
C27 C26 C28 C30 0.5(7) . . . . no
C26 C27 C29 C31 0.3(8) . . . . no
C26 C28 C30 C31 -1.1(7) . . . . no
C27 C29 C31 C32 -179.7(5) . . . . no
C27 C29 C31 C30 -0.8(7) . . . . no
C28 C30 C31 C29 1.2(7) . . . . no
C28 C30 C31 C32 -179.9(5) . . . . no
C29 C31 C32 C33 -104.8(6) . . . . no
C30 C31 C32 C33 76.3(6) . . . . no
C31 C32 C33 C34 -70.3(7) . . . . no
C32 C33 C34 C35 -175.1(6) . . . . no
C37 C36 C38 C40 -1.2(7) . . . . no
C4 C36 C37 C39 -176.5(6) . . . . no
C4 C36 C38 C40 175.6(4) . . . . no
C38 C36 C37 C39 0.2(9) . . . . no
C36 C37 C39 C41 -0.1(12) . . . . no
C36 C38 C40 C41 2.1(7) . . . . no
C37 C39 C41 C40 0.9(11) . . . . no
C37 C39 C41 C42 -179.0(7) . . . . no
C38 C40 C41 C42 178.0(6) . . . . no
C38 C40 C41 C39 -1.9(9) . . . . no
C40 C41 C42 C43 141.1(7) . . . . no
C39 C41 C42 C43 -39.1(11) . . . . no
C41 C42 C43 C44 -174.6(8) . . . . no
C42 C43 C44 C45 -155.4(10) . . . . no
C47 C46 C48 C50 0.1(8) . . . . no
C5 C46 C48 C50 -174.1(5) . . . . no
C48 C46 C47 C49 -2.1(8) . . . . no
C5 C46 C47 C49 172.2(5) . . . . no
C46 C47 C49 C51 1.9(9) . . . . no
C46 C48 C50 C51 2.1(9) . . . . no
C47 C49 C51 C52 -178.5(6) . . . . no
C47 C49 C51 C50 0.3(9) . . . . no
C48 C50 C51 C52 176.6(6) . . . . no
C48 C50 C51 C49 -2.2(9) . . . . no
C50 C51 C52 C53 99.8(7) . . . . no
C49 C51 C52 C53 -81.4(8) . . . . no
C51 C52 C53 C54 -176.8(6) . . . . no
C52 C53 C54 C55 -179.2(7) . . . . no
Se2 C56 C59 Fe1 32.5(11) . . . . no
Se2 C56 C59 O4 -143.8(12) . . . . no
O1 C56 C59 Fe1 155.6(14) . . . . no
O1 C56 C59 O4 -21(2) . . . . no
Fe1 C56 C59 O4 -176.3(13) . . . . no
Fe1 C57 C58 O3 -178.7(11) . . . . no
O2 C57 C58 Se1 131.5(16) . . . . no
O2 C57 C58 Fe1 -178(2) . . . . no
O2 C57 C58 O3 3(2) . . . . no
O3 C57 C58 Se1 128.3(19) . . . . no
O3 C57 C58 Fe1 178.7(11) . . . . no
Fe1 C57 C58 Se1 -50.3(15) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C14 H14B O4 0.9700 2.2700 3.126(16) 147.00 1_655 yes
C18 H18 O4 0.9300 2.4000 3.271(15) 156.00 . yes
C24 H24B O2 0.9700 2.2800 3.164(15) 151.00 2_566 yes
C35 H35B O3 0.9600 2.3100 3.265(13) 173.00 1_445 yes
C37 H37 Se2 0.9300 2.4200 2.922(6) 114.00 . yes
C48 H48 Se1 0.9300 2.5800 2.969(6) 106.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

# start Validation Reply Form
_vrf_PLAT410_3                   
;
PROBLEM: Short Intra H...H Contact  H49    ..  H52C    ..       1.87 Ang.  
RESPONSE: H52C is calculated geometrically on a disordered C atom.
The corresponding C52A atom has an occupancy of only 0.25.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 996973'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C113 H130 Fe2 O3 Se2), C2 H3 N, C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C229 H265 Cl2 Fe4 N O6 Se4'
_chemical_formula_iupac          ?
_chemical_formula_weight         3737.58
_chemical_compound_source        'see text'

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'
Cl Cl 0.3639 0.7018 ' 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'
N N 0.0311 0.0180 ' 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'
Se Se -0.7943 1.1372 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   14.1706(4)
_cell_length_b                   19.5430(6)
_cell_length_c                   19.6307(5)
_cell_angle_alpha                74.040(3)
_cell_angle_beta                 82.507(2)
_cell_angle_gamma                75.027(3)
_cell_volume                     5039.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123.4(7)
_cell_measurement_reflns_used    14786
_cell_measurement_theta_min      3.5559
_cell_measurement_theta_max      66.9730
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.3949
_exptl_crystal_size_mid          0.1792
_exptl_crystal_size_min          0.0904
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.755
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_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_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.724

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.4(7)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            38843
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         66.9730
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_reflns_theta_full        62.2984
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             17180
# number of observed reflections (> n sig(I))
_reflns_number_gt                12496
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1173P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         17180
_refine_ls_number_parameters     1217
_refine_ls_number_restraints     102
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.085

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

Se1 Se Uani 0.78112(3) 0.24449(2) 0.14114(2) 0.900 0.0426(1) d P . 1
Se2 Se Uani 0.88947(2) 0.23543(2) 0.22322(2) 0.900 0.0349(1) d P . 1
Fe1 Fe Uani 0.83108(3) 0.35186(2) 0.14697(3) 1.000 0.0354(1) d . . .
Fe2 Fe Uani 0.83347(3) 0.19801(2) 0.34721(3) 1.000 0.0364(1) d . . .
Se3 Se Uani 0.7752(3) 0.3171(2) 0.3592(2) 0.100 0.0385(6) d UP . 2
Se4 Se Uani 0.89450(19) 0.28875(13) 0.27297(16) 0.100 0.0266(7) d P . 2
O1 O Uani 0.65297(19) 0.39552(13) 0.22960(15) 1.000 0.0609(9) d D . .
O2 O Uani 0.6368(2) 0.22124(17) 0.3041(2) 1.000 0.0900(13) d D . .
O3 O Uani 0.7958(3) 0.34581(16) 0.35837(15) 0.900 0.0620(10) d DP . 1
C1 C Uani 0.8897(2) 0.37972(15) 0.03868(16) 1.000 0.0355(8) d . . .
C2 C Uani 0.9678(2) 0.35568(15) 0.08602(16) 1.000 0.0358(8) d . . .
C3 C Uani 0.9471(2) 0.40352(15) 0.13420(16) 1.000 0.0361(9) d . . .
C4 C Uani 0.8571(2) 0.45596(15) 0.11575(16) 1.000 0.0364(9) d . . .
C5 C Uani 0.8208(2) 0.44129(15) 0.05732(16) 1.000 0.0360(9) d . . .
C6 C Uani 0.8820(2) 0.35168(15) -0.02238(17) 1.000 0.0392(9) d . . .
C7 C Uani 0.7932(2) 0.34246(16) -0.03771(18) 1.000 0.0426(10) d . . .
C8 C Uani 0.9621(2) 0.33973(16) -0.07123(18) 1.000 0.0421(10) d . . .
C9 C Uani 0.7847(2) 0.32272(17) -0.09849(19) 1.000 0.0455(10) d . . .
C10 C Uani 0.9525(3) 0.32003(17) -0.13236(18) 1.000 0.0442(10) d . . .
C11 C Uani 0.8637(3) 0.31097(17) -0.14682(18) 1.000 0.0467(10) d . . .
C12 C Uani 0.8518(3) 0.29124(19) -0.21356(19) 1.000 0.0535(11) d . . .
C13 C Uani 0.8127(3) 0.3559(2) -0.2743(2) 1.000 0.0553(11) d . . .
C14 C Uani 0.7880(3) 0.3332(2) -0.3365(2) 1.000 0.0683(14) d . . .
C15 C Uani 0.7567(4) 0.3962(3) -0.3999(3) 1.000 0.0937(19) d . . .
C16 C Uani 1.0555(2) 0.29622(16) 0.08302(16) 1.000 0.0380(9) d . . .
C17 C Uani 1.1483(2) 0.30772(17) 0.08140(17) 1.000 0.0417(9) d . . .
C18 C Uani 1.0479(2) 0.22690(16) 0.07907(18) 1.000 0.0436(10) d . . .
C19 C Uani 1.2313(2) 0.25299(19) 0.07622(18) 1.000 0.0468(10) d . . .
C20 C Uani 1.1318(3) 0.17227(18) 0.07538(19) 1.000 0.0487(10) d . . .
C21 C Uani 1.2250(3) 0.18390(19) 0.07404(18) 1.000 0.0470(11) d . B .
C22 C Uani 1.3156(3) 0.1237(2) 0.0713(2) 1.000 0.0612(12) d . . .
C23 C Uani 1.3680(3) 0.1297(3) -0.0025(2) 1.000 0.0725(17) d . B 1
C24 C Uani 1.3097(3) 0.1188(2) -0.0552(2) 1.000 0.0717(17) d . B 1
C25 C Uani 1.2995(5) 0.0403(3) -0.0423(3) 1.000 0.102(2) d . B 1
C26 C Uani 1.0136(2) 0.40510(16) 0.18627(17) 1.000 0.0377(9) d . . .
C27 C Uani 1.0597(3) 0.34299(17) 0.23448(18) 1.000 0.0460(10) d . . .
C28 C Uani 1.0326(2) 0.47166(16) 0.18641(17) 1.000 0.0404(9) d . . .
C29 C Uani 1.1210(3) 0.34641(18) 0.28227(18) 1.000 0.0488(10) d . . .
C30 C Uani 1.0940(3) 0.47519(18) 0.23385(18) 1.000 0.0476(10) d . . .
C31 C Uani 1.1377(3) 0.41337(18) 0.28338(18) 1.000 0.0471(10) d . . .
C32 C Uani 1.2023(3) 0.4188(2) 0.3368(2) 1.000 0.0628(12) d D . .
C33 C Uani 1.3126(4) 0.3933(4) 0.3183(4) 0.600 0.0601(7) d DUP . 1
C34 C Uani 1.3800(5) 0.4007(4) 0.3687(4) 0.600 0.0671(7) d DUP . 1
C35 C Uani 1.4856(7) 0.3598(6) 0.3614(6) 0.600 0.1221(8) d DUP . 1
C36 C Uani 0.8120(2) 0.51985(15) 0.14598(17) 1.000 0.0368(9) d . . .
C37 C Uani 0.7901(2) 0.58962(16) 0.10064(18) 1.000 0.0424(9) d . . .
C38 C Uani 0.7938(2) 0.51271(17) 0.21831(18) 1.000 0.0424(9) d . . .
C39 C Uani 0.7516(2) 0.65079(16) 0.12734(19) 1.000 0.0460(10) d . . .
C40 C Uani 0.7544(2) 0.57350(17) 0.24539(19) 1.000 0.0442(10) d . . .
C41 C Uani 0.7337(2) 0.64375(16) 0.20013(19) 1.000 0.0431(10) d . . .
C42 C Uani 0.6970(3) 0.71045(17) 0.2288(2) 1.000 0.0502(10) d . . .
C43 C Uani 0.7773(2) 0.75083(17) 0.22405(19) 1.000 0.0449(10) d . . .
C44 C Uani 0.7449(3) 0.81824(17) 0.2537(2) 1.000 0.0506(10) d . . .
C45 C Uani 0.8230(3) 0.86168(19) 0.2405(2) 1.000 0.0577(11) d . . .
C46 C Uani 0.7365(2) 0.48949(15) 0.01532(17) 1.000 0.0396(9) d . . .
C47 C Uani 0.6431(2) 0.50721(17) 0.04552(19) 1.000 0.0465(10) d . . .
C48 C Uani 0.7539(3) 0.52136(17) -0.05644(18) 1.000 0.0462(10) d . . .
C49 C Uani 0.5676(3) 0.55630(19) 0.0043(2) 1.000 0.0549(11) d . . .
C50 C Uani 0.6789(3) 0.56973(19) -0.0959(2) 1.000 0.0555(11) d . . .
C51 C Uani 0.5850(3) 0.58741(19) -0.0660(2) 1.000 0.0544(11) d . . .
C52 C Uani 0.5024(3) 0.6392(2) -0.1101(2) 1.000 0.0692(14) d . . .
C53 C Uani 0.4884(3) 0.7187(2) -0.1133(2) 1.000 0.0700(14) d . . .
C54 C Uani 0.4576(4) 0.7393(3) -0.0442(3) 1.000 0.0896(19) d . . .
C55 C Uani 0.4145(4) 0.8159(3) -0.0475(3) 1.000 0.0919(17) d . . .
C56 C Uani 0.9766(2) 0.13066(15) 0.37912(16) 1.000 0.0349(8) d . . .
C57 C Uani 0.9204(2) 0.08882(14) 0.35816(16) 1.000 0.0345(8) d . . .
C58 C Uani 0.8341(2) 0.08774(15) 0.40510(16) 1.000 0.0348(8) d . . .
C59 C Uani 0.8333(2) 0.13208(15) 0.45277(17) 1.000 0.0366(9) d . . .
C60 C Uani 0.9213(2) 0.15835(15) 0.43688(16) 1.000 0.0356(8) d . . .
C61 C Uani 1.0790(2) 0.13482(15) 0.35503(16) 1.000 0.0349(8) d . . .
C62 C Uani 1.1457(2) 0.12452(16) 0.40572(17) 1.000 0.0393(9) d . . .
C63 C Uani 1.1145(2) 0.14500(16) 0.28430(17) 1.000 0.0405(9) d . . .
C64 C Uani 1.2419(2) 0.12659(16) 0.38661(18) 1.000 0.0414(9) d . . .
C65 C Uani 1.2113(2) 0.14880(17) 0.26494(18) 1.000 0.0423(9) d . . .
C66 C Uani 1.2767(2) 0.14043(16) 0.31596(18) 1.000 0.0410(9) d . . .
C67 C Uani 1.3816(2) 0.14547(19) 0.2929(2) 1.000 0.0504(11) d . . .
C68 C Uani 1.4449(2) 0.07789(19) 0.27242(19) 1.000 0.0480(10) d . . .
C69 C Uani 1.5471(3) 0.0851(2) 0.2444(2) 1.000 0.0600(12) d . . .
C70 C Uani 1.6092(3) 0.0190(3) 0.2216(3) 1.000 0.0851(17) d . . .
C71 C Uani 0.9522(2) 0.04759(15) 0.30265(16) 1.000 0.0361(9) d . . .
C72 C Uani 1.0427(2) -0.00260(16) 0.30646(18) 1.000 0.0423(9) d . . .
C73 C Uani 0.8933(2) 0.05537(16) 0.24892(17) 1.000 0.0394(9) d . . .
C74 C Uani 1.0709(3) -0.04421(17) 0.2572(2) 1.000 0.0510(11) d . . .
C75 C Uani 0.9241(3) 0.01432(17) 0.19874(19) 1.000 0.0477(10) d . . .
C76 C Uani 1.0126(3) -0.03642(18) 0.2027(2) 1.000 0.0504(11) d . . .
C77 C Uani 1.0450(3) -0.0826(2) 0.1491(2) 1.000 0.0662(15) d . . .
C78 C Uani 1.1231(3) -0.0581(2) 0.0952(2) 1.000 0.0613(11) d . . .
C79 C Uani 1.1653(4) -0.1106(2) 0.0474(2) 1.000 0.0711(16) d . . .
C80 C Uani 1.0906(4) -0.1222(3) 0.0061(3) 1.000 0.0892(19) d . . .
C81 C Uani 0.7646(2) 0.04063(15) 0.40983(16) 1.000 0.0349(8) d . . .
C82 C Uani 0.8023(2) -0.03150(16) 0.40409(18) 1.000 0.0411(10) d . . .
C83 C Uani 0.6645(2) 0.06272(15) 0.42369(16) 1.000 0.0363(9) d . . .
C84 C Uani 0.7411(2) -0.07763(16) 0.41012(18) 1.000 0.0429(10) d . . .
C85 C Uani 0.6037(2) 0.01542(16) 0.43036(16) 1.000 0.0382(9) d . . .
C86 C Uani 0.6407(2) -0.05517(17) 0.42295(17) 1.000 0.0401(9) d . . .
C87 C Uani 0.5743(2) -0.10618(17) 0.42894(19) 1.000 0.0460(10) d D . .
C88 C Uani 0.5818(3) -0.16752(19) 0.4961(2) 1.000 0.0576(11) d D . .
C89 C Uani 0.5353(4) -0.2294(3) 0.4987(3) 0.600 0.0564(19) d DP . 1
C90 C Uani 0.5776(6) -0.2736(4) 0.4456(4) 0.600 0.072(2) d DP . 1
C91 C Uani 0.7637(2) 0.14041(16) 0.51574(17) 1.000 0.0375(9) d . . .
C92 C Uani 0.7199(3) 0.20878(18) 0.5287(2) 1.000 0.0584(11) d . . .
C93 C Uani 0.7482(2) 0.07877(17) 0.56578(16) 1.000 0.0385(9) d . . .
C94 C Uani 0.6629(3) 0.2138(2) 0.5908(2) 1.000 0.0629(13) d . . .
C95 C Uani 0.6908(2) 0.08414(18) 0.62722(18) 1.000 0.0455(10) d . . .
C96 C Uani 0.6459(3) 0.1525(2) 0.6409(2) 1.000 0.0519(11) d . . .
C97 C Uani 0.5857(3) 0.1579(2) 0.7093(2) 1.000 0.0640(12) d . . .
C98 C Uani 0.6457(4) 0.1333(3) 0.7745(2) 1.000 0.0852(19) d . . .
C99 C Uani 0.5855(4) 0.1396(3) 0.8438(3) 1.000 0.100(2) d . . .
C100 C Uani 0.5609(5) 0.2197(4) 0.8482(4) 1.000 0.125(3) d . . .
C101 C Uani 0.9554(2) 0.19978(15) 0.47763(18) 1.000 0.0394(9) d . . .
C102 C Uani 0.9583(2) 0.17394(16) 0.55085(18) 1.000 0.0416(9) d . . .
C103 C Uani 0.9926(3) 0.26109(16) 0.44468(19) 1.000 0.0449(10) d . . .
C104 C Uani 0.9980(2) 0.20802(17) 0.59016(19) 1.000 0.0450(10) d . . .
C105 C Uani 1.0303(3) 0.29557(17) 0.4840(2) 1.000 0.0480(10) d . . .
C106 C Uani 1.0342(3) 0.26992(17) 0.55698(19) 1.000 0.0463(10) d . . .
C107 C Uani 1.0752(3) 0.30653(19) 0.6017(2) 1.000 0.0565(11) d . . .
C108 C Uani 1.0608(3) 0.38868(18) 0.5751(2) 1.000 0.0576(11) d . . .
C109 C Uani 1.0980(3) 0.4222(2) 0.6250(2) 1.000 0.0648(13) d . . .
C110 C Uani 1.0834(4) 0.5037(2) 0.5996(3) 1.000 0.0820(18) d . . .
C111 C Uani 0.7238(2) 0.37750(16) 0.1988(2) 1.000 0.0493(10) d D . .
C112 C Uani 0.7140(2) 0.21245(19) 0.3188(2) 1.000 0.0580(13) d D . .
C113 C Uani 0.8129(4) 0.2913(2) 0.3519(2) 0.900 0.0545(14) d DP . 1
C89B C Uani 0.6589(6) -0.2290(4) 0.4978(5) 0.400 0.049(3) d DP . 2
C90B C Uani 0.6487(9) -0.2773(5) 0.4519(5) 0.400 0.070(4) d DP . 2
C114 C Uani 0.8368(16) 0.2590(6) 0.1365(12) 0.100 0.0202(8) d DUP . 2
O4 O Uani 0.837(3) 0.2013(10) 0.139(3) 0.100 0.1462(8) d DUP . 2
C33B C Uani 1.2733(9) 0.3539(7) 0.3674(7) 0.400 0.0877(8) d DUP . 2
C34B C Uani 1.3545(9) 0.3471(7) 0.3119(7) 0.400 0.0923(8) d DUP . 2
C35B C Uani 1.4048(14) 0.4106(10) 0.2845(12) 0.400 0.1702(8) d DUP . 2
N1 N Uani 0.63403(14) 0.52834(9) 0.4454(3) 0.500 0.132(5) d DUP . 4
C116 C Uani 0.61263(15) 0.47868(10) 0.4432(4) 0.500 0.2077(8) d DUP . 4
C117 C Uani 0.5748(3) 0.40637(18) 0.4504(6) 0.500 0.1026(7) d DUP . 4
Cl1 Cl Uani 0.51274(19) 0.39737(18) 0.7154(2) 0.500 0.1216(13) d P . 3
Cl2 Cl Uani 0.56626(14) 0.45837(14) 0.82406(14) 0.500 0.0793(8) d P . 3
C115 C Uani 0.4815(4) 0.4252(4) 0.7972(5) 0.500 0.057(2) d P . 3
H7 H Uiso 0.73870 0.34980 -0.00630 1.000 0.0510 c R . .
H8 H Uiso 1.02250 0.34500 -0.06260 1.000 0.0510 c R . .
H9 H Uiso 0.72450 0.31720 -0.10720 1.000 0.0550 c R . .
H10G H Uiso 1.09510 0.40000 0.52880 1.000 0.0690 c R . .
H10H H Uiso 1.06420 0.41030 0.67140 1.000 0.0770 c R . .
H10I H Uiso 1.16720 0.40030 0.63020 1.000 0.0770 c R . .
H11A H Uiso 1.10920 0.52140 0.63250 1.000 0.1230 c R . .
H11B H Uiso 1.01480 0.52600 0.59620 1.000 0.1230 c R . .
H11C H Uiso 1.11690 0.51590 0.55370 1.000 0.1230 c R . .
H12A H Uiso 0.80770 0.25850 -0.20240 1.000 0.0640 c R . .
H12B H Uiso 0.91480 0.26470 -0.22940 1.000 0.0640 c R . .
H13A H Uiso 0.75430 0.38650 -0.25700 1.000 0.0660 c R . .
H13B H Uiso 0.86120 0.38490 -0.29060 1.000 0.0660 c R . .
H14A H Uiso 0.84490 0.29920 -0.35110 1.000 0.0810 c R . .
H14B H Uiso 0.73580 0.30750 -0.32090 1.000 0.0810 c R . .
H15A H Uiso 0.74210 0.37780 -0.43700 1.000 0.1410 c R . .
H15B H Uiso 0.80860 0.42110 -0.41670 1.000 0.1410 c R . .
H15C H Uiso 0.69950 0.42960 -0.38630 1.000 0.1410 c R . .
H17 H Uiso 1.15500 0.35310 0.08380 1.000 0.0500 c R . .
H18 H Uiso 0.98670 0.21780 0.07890 1.000 0.0520 c R . .
H19 H Uiso 1.29260 0.26270 0.07410 1.000 0.0560 c R . .
H20 H Uiso 1.12570 0.12650 0.07380 1.000 0.0580 c R . .
H22A H Uiso 1.29760 0.07690 0.08720 1.000 0.0740 c R A 1
H22B H Uiso 1.36070 0.12450 0.10410 1.000 0.0740 c R A 1
H23A H Uiso 1.38250 0.17760 -0.01960 1.000 0.0870 c R B 1
H23B H Uiso 1.42980 0.09340 0.00110 1.000 0.0870 c R B 1
H24A H Uiso 1.34060 0.13330 -0.10230 1.000 0.0860 c R B 1
H24B H Uiso 1.24490 0.15070 -0.05420 1.000 0.0860 c R B 1
H25A H Uiso 1.26120 0.03750 -0.07790 1.000 0.1530 c R B 1
H25B H Uiso 1.26760 0.02570 0.00380 1.000 0.1530 c R B 1
H25C H Uiso 1.36320 0.00830 -0.04460 1.000 0.1530 c R B 1
H27 H Uiso 1.04920 0.29790 0.23480 1.000 0.0550 c R . .
H28 H Uiso 1.00360 0.51420 0.15410 1.000 0.0480 c R . .
H29 H Uiso 1.15120 0.30370 0.31390 1.000 0.0590 c R . .
H30 H Uiso 1.10630 0.52010 0.23250 1.000 0.0570 c R . .
H32A H Uiso 1.18580 0.38950 0.38320 0.600 0.0750 c RP . 1
H32B H Uiso 1.18840 0.46930 0.33960 0.600 0.0750 c RP . 1
H33A H Uiso 1.32640 0.34240 0.31720 0.600 0.0720 c RP . 1
H33B H Uiso 1.32800 0.42130 0.27090 0.600 0.0720 c RP . 1
H34A H Uiso 1.37810 0.45220 0.36110 0.600 0.0810 c RP . 1
H34B H Uiso 1.35460 0.38340 0.41700 0.600 0.0810 c RP . 1
H35A H Uiso 1.52250 0.36770 0.39500 0.600 0.1830 c RP . 1
H35B H Uiso 1.51240 0.37740 0.31410 0.600 0.1830 c RP . 1
H35C H Uiso 1.48890 0.30850 0.37030 0.600 0.1830 c RP . 1
H37 H Uiso 0.80140 0.59550 0.05190 1.000 0.0510 c R . .
H38 H Uiso 0.80830 0.46640 0.24930 1.000 0.0510 c R . .
H39 H Uiso 0.73770 0.69700 0.09620 1.000 0.0550 c R . .
H40 H Uiso 0.74160 0.56730 0.29410 1.000 0.0530 c R . .
H42A H Uiso 0.67310 0.69580 0.27790 1.000 0.0600 c R . .
H42B H Uiso 0.64280 0.74310 0.20200 1.000 0.0600 c R . .
H43A H Uiso 0.80020 0.76570 0.17470 1.000 0.0540 c R . .
H43B H Uiso 0.83200 0.71740 0.24970 1.000 0.0540 c R . .
H44A H Uiso 0.68590 0.84940 0.23190 1.000 0.0610 c R . .
H44B H Uiso 0.72940 0.80300 0.30440 1.000 0.0610 c R . .
H45A H Uiso 0.79960 0.90360 0.25980 1.000 0.0870 c R . .
H45B H Uiso 0.83780 0.87760 0.19030 1.000 0.0870 c R . .
H45C H Uiso 0.88110 0.83140 0.26290 1.000 0.0870 c R . .
H47 H Uiso 0.62970 0.48670 0.09340 1.000 0.0560 c R . .
H48 H Uiso 0.81640 0.51000 -0.07800 1.000 0.0560 c R . .
H49 H Uiso 0.50480 0.56770 0.02540 1.000 0.0660 c R . .
H50 H Uiso 0.69220 0.59080 -0.14360 1.000 0.0670 c R . .
H52A H Uiso 0.51470 0.63320 -0.15820 1.000 0.0830 c R . .
H52B H Uiso 0.44180 0.62480 -0.09100 1.000 0.0830 c R . .
H53A H Uiso 0.43950 0.74680 -0.14690 1.000 0.0840 c R . .
H53B H Uiso 0.54940 0.73290 -0.13170 1.000 0.0840 c R . .
H54A H Uiso 0.41080 0.71130 -0.01860 1.000 0.1070 c R . .
H54B H Uiso 0.51460 0.72410 -0.01630 1.000 0.1070 c R . .
H55A H Uiso 0.39530 0.82180 -0.00030 1.000 0.1380 c R . .
H55B H Uiso 0.35810 0.83230 -0.07510 1.000 0.1380 c R . .
H55C H Uiso 0.46160 0.84430 -0.06910 1.000 0.1380 c R . .
H62 H Uiso 1.12440 0.11610 0.45350 1.000 0.0470 c R . .
H63 H Uiso 1.07300 0.14930 0.24960 1.000 0.0490 c R . .
H64 H Uiso 1.28450 0.11860 0.42170 1.000 0.0500 c R . .
H65 H Uiso 1.23310 0.15710 0.21720 1.000 0.0510 c R . .
H67A H Uiso 1.38150 0.18750 0.25270 1.000 0.0600 c R . .
H67B H Uiso 1.41030 0.15360 0.33140 1.000 0.0600 c R . .
H68A H Uiso 1.44910 0.03650 0.31370 1.000 0.0580 c R . .
H68B H Uiso 1.41360 0.06760 0.23650 1.000 0.0580 c R . .
H69A H Uiso 1.54290 0.12760 0.20420 1.000 0.0720 c R . .
H69B H Uiso 1.57920 0.09370 0.28100 1.000 0.0720 c R . .
H70A H Uiso 1.67240 0.02770 0.20340 1.000 0.1280 c R . .
H70B H Uiso 1.57810 0.01020 0.18530 1.000 0.1280 c R . .
H70C H Uiso 1.61650 -0.02280 0.26160 1.000 0.1280 c R . .
H72 H Uiso 1.08380 -0.00810 0.34180 1.000 0.0510 c R . .
H73 H Uiso 0.83250 0.08830 0.24620 1.000 0.0470 c R . .
H74 H Uiso 1.13060 -0.07840 0.26080 1.000 0.0620 c R . .
H75 H Uiso 0.88430 0.02130 0.16210 1.000 0.0570 c R . .
H77A H Uiso 1.06950 -0.13320 0.17430 1.000 0.0790 c R . .
H77B H Uiso 0.98870 -0.08040 0.12460 1.000 0.0790 c R . .
H78A H Uiso 1.17570 -0.05400 0.11980 1.000 0.0740 c R . .
H78B H Uiso 1.09580 -0.00990 0.06580 1.000 0.0740 c R . .
H79A H Uiso 1.21500 -0.09160 0.01420 1.000 0.0850 c R . .
H79B H Uiso 1.19710 -0.15760 0.07670 1.000 0.0850 c R . .
H80A H Uiso 1.12230 -0.15610 -0.02180 1.000 0.1340 c R . .
H80B H Uiso 1.06060 -0.07630 -0.02470 1.000 0.1340 c R . .
H80C H Uiso 1.04140 -0.14150 0.03840 1.000 0.1340 c R . .
H82 H Uiso 0.86940 -0.04840 0.39610 1.000 0.0490 c R . .
H83 H Uiso 0.63760 0.11000 0.42860 1.000 0.0430 c R . .
H84 H Uiso 0.76780 -0.12500 0.40550 1.000 0.0520 c R . .
H85 H Uiso 0.53680 0.03150 0.44000 1.000 0.0460 c R . .
H87A H Uiso 0.58950 -0.12740 0.38850 1.000 0.0550 c R . .
H87B H Uiso 0.50710 -0.07770 0.42650 1.000 0.0550 c R . .
H88A H Uiso 0.65060 -0.18810 0.50420 0.600 0.0690 c RP . 1
H88B H Uiso 0.55260 -0.14630 0.53540 0.600 0.0690 c RP . 1
H89A H Uiso 0.54070 -0.26220 0.54590 0.600 0.0680 c RP . 1
H89B H Uiso 0.46610 -0.20930 0.49160 0.600 0.0680 c RP . 1
H90A H Uiso 0.54280 -0.31110 0.45110 0.600 0.1080 c RP . 1
H90B H Uiso 0.64540 -0.29570 0.45320 0.600 0.1080 c RP . 1
H90C H Uiso 0.57150 -0.24220 0.39840 0.600 0.1080 c RP . 1
H92 H Uiso 0.72920 0.25110 0.49550 1.000 0.0700 c R . .
H93 H Uiso 0.77690 0.03280 0.55800 1.000 0.0460 c R . .
H94 H Uiso 0.63530 0.25970 0.59890 1.000 0.0760 c R . .
H95 H Uiso 0.68150 0.04170 0.66030 1.000 0.0550 c R . .
H97A H Uiso 0.53820 0.12830 0.71660 1.000 0.0770 c R . .
H97B H Uiso 0.54990 0.20830 0.70480 1.000 0.0770 c R . .
H98A H Uiso 0.69390 0.16240 0.76690 1.000 0.1020 c R . .
H98B H Uiso 0.68080 0.08270 0.77940 1.000 0.1020 c R . .
H99A H Uiso 0.62240 0.10850 0.88380 1.000 0.1200 c R . .
H99B H Uiso 0.52560 0.12380 0.84550 1.000 0.1200 c R . .
H102 H Uiso 0.93340 0.13330 0.57400 1.000 0.0500 c R . .
H103 H Uiso 0.99200 0.27910 0.39560 1.000 0.0540 c R . .
H104 H Uiso 1.00030 0.18930 0.63900 1.000 0.0540 c R . .
H105 H Uiso 1.05360 0.33690 0.46090 1.000 0.0580 c R . .
H10 H Uiso 1.00650 0.31280 -0.16420 1.000 0.0530 c R . .
H10A H Uiso 0.52250 0.22410 0.89160 1.000 0.1860 c R . .
H10B H Uiso 0.52450 0.25030 0.80850 1.000 0.1860 c R . .
H10C H Uiso 0.62050 0.23480 0.84750 1.000 0.1860 c R . .
H10D H Uiso 1.04490 0.29560 0.64950 1.000 0.0680 c R . .
H10E H Uiso 1.14480 0.28480 0.60460 1.000 0.0680 c R . .
H10F H Uiso 0.99170 0.41070 0.56950 1.000 0.0690 c R . .
H32C H Uiso 1.23690 0.45680 0.31370 0.400 0.0750 d RP . 2
H32D H Uiso 1.16010 0.43490 0.37520 0.400 0.0750 d RP . 2
H33C H Uiso 1.24520 0.31140 0.37950 0.400 0.1050 c RP . 2
H33D H Uiso 1.29640 0.35850 0.40990 0.400 0.1050 c RP . 2
H34C H Uiso 1.32930 0.33950 0.27160 0.400 0.1110 c RP . 2
H34D H Uiso 1.40400 0.30340 0.33050 0.400 0.1110 c RP . 2
H35D H Uiso 1.45590 0.39930 0.24930 0.400 0.2550 c RP . 2
H35E H Uiso 1.43240 0.41820 0.32320 0.400 0.2550 c RP . 2
H35F H Uiso 1.35780 0.45420 0.26380 0.400 0.2550 c RP . 2
H88C H Uiso 0.58690 -0.14760 0.53530 0.400 0.0690 d RP . 2
H88D H Uiso 0.52100 -0.18360 0.50480 0.400 0.0690 d RP . 2
H89C H Uiso 0.66450 -0.25810 0.54650 0.400 0.0580 c RP . 2
H89D H Uiso 0.71930 -0.21280 0.48260 0.400 0.0580 c RP . 2
H90D H Uiso 0.70460 -0.31790 0.45570 0.400 0.1050 c RP . 2
H90E H Uiso 0.64450 -0.24940 0.40330 0.400 0.1050 c RP . 2
H90F H Uiso 0.59040 -0.29520 0.46750 0.400 0.1050 c RP . 2
H11F H Uiso 0.53620 0.39610 0.49430 0.500 0.1540 c RP . 4
H11G H Uiso 0.62990 0.36580 0.44970 0.500 0.1540 c RP . 4
H11H H Uiso 0.53550 0.41380 0.41150 0.500 0.1540 c RP . 4
H11D H Uiso 0.42080 0.46260 0.79210 0.500 0.0690 c RP . 3
H11E H Uiso 0.46930 0.38350 0.83440 0.500 0.0690 c RP . 3


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Se2 2.3093(5) . . yes
Se1 Fe1 2.4162(6) . . yes
Se2 Fe1 2.3622(6) . . yes
Se2 Fe2 2.4302(7) . . yes
Se3 Se4 2.306(5) . . yes
Se3 Fe2 2.326(4) . . yes
Se4 Fe2 2.249(3) . . yes
Se4 Fe1 2.603(3) . . yes
Fe1 C4 2.072(3) . . yes
Fe1 C111 1.755(3) . . yes
Fe1 C114 1.862(14) . . yes
Fe1 C5 2.102(3) . . yes
Fe1 C1 2.155(3) . . yes
Fe1 C2 2.148(3) . . yes
Fe1 C3 2.097(3) . . yes
Fe2 C60 2.138(3) . . yes
Fe2 C112 1.780(3) . . yes
Fe2 C113 1.797(4) . . yes
Fe2 C56 2.177(3) . . yes
Fe2 C57 2.139(3) . . yes
Fe2 C58 2.140(3) . . yes
Fe2 C59 2.118(3) . . yes
Cl1 C115 1.800(10) . . yes
Cl2 C115 1.702(7) . . yes
O1 C111 1.128(4) . . yes
O2 C112 1.126(4) . . yes
O3 C113 1.069(5) . . yes
O4 C114 1.11(3) . . yes
N1 C116 1.102(3) . . yes
C1 C2 1.438(4) . . no
C1 C5 1.441(4) . . no
C1 C6 1.475(4) . . no
C2 C16 1.473(4) . . no
C2 C3 1.458(4) . . no
C3 C4 1.431(4) . . no
C3 C26 1.489(4) . . no
C4 C36 1.489(4) . . no
C4 C5 1.440(4) . . no
C5 C46 1.498(4) . . no
C6 C8 1.402(4) . . no
C6 C7 1.397(4) . . no
C7 C9 1.379(5) . . no
C8 C10 1.389(5) . . no
C9 C11 1.384(5) . . no
C10 C11 1.390(6) . . no
C11 C12 1.504(5) . . no
C12 C13 1.519(5) . . no
C13 C14 1.517(6) . . no
C14 C15 1.510(7) . . no
C16 C18 1.410(4) . . no
C16 C17 1.385(4) . . no
C17 C19 1.384(5) . . no
C18 C20 1.387(5) . . no
C19 C21 1.389(5) . . no
C20 C21 1.393(6) . . no
C21 C22 1.507(6) . . no
C22 C23 1.528(6) . . no
C23 C24 1.494(6) . . no
C24 C25 1.526(7) . . no
C26 C28 1.396(4) . . no
C26 C27 1.384(5) . . no
C27 C29 1.384(6) . . no
C28 C30 1.381(5) . . no
C29 C31 1.395(5) . . no
C30 C31 1.383(5) . . no
C31 C32 1.520(6) . . no
C32 C33 1.540(8) . . no
C32 C33B 1.436(14) . . no
C33 C34 1.519(10) . . no
C33B C34B 1.484(19) . . no
C34 C35 1.513(13) . . no
C34B C35B 1.53(2) . . no
C36 C38 1.384(5) . . no
C36 C37 1.391(4) . . no
C37 C39 1.391(5) . . no
C38 C40 1.390(5) . . no
C39 C41 1.393(5) . . no
C40 C41 1.396(5) . . no
C41 C42 1.504(5) . . no
C42 C43 1.524(5) . . no
C43 C44 1.525(5) . . no
C44 C45 1.517(6) . . no
C46 C48 1.393(5) . . no
C46 C47 1.376(4) . . no
C47 C49 1.410(5) . . no
C48 C50 1.384(6) . . no
C49 C51 1.365(5) . . no
C50 C51 1.380(6) . . no
C51 C52 1.521(6) . . no
C52 C53 1.499(6) . . no
C53 C54 1.499(7) . . no
C54 C55 1.450(8) . . no
C56 C57 1.442(4) . . no
C56 C61 1.482(4) . . no
C56 C60 1.442(4) . . no
C57 C58 1.433(4) . . no
C57 C71 1.486(4) . . no
C58 C81 1.491(4) . . no
C58 C59 1.437(4) . . no
C59 C60 1.434(4) . . no
C59 C91 1.496(4) . . no
C60 C101 1.479(4) . . no
C61 C62 1.400(4) . . no
C61 C63 1.392(4) . . no
C62 C64 1.374(4) . . no
C63 C65 1.390(4) . . no
C64 C66 1.387(5) . . no
C65 C66 1.401(5) . . no
C66 C67 1.517(4) . . no
C67 C68 1.515(5) . . no
C68 C69 1.508(5) . . no
C69 C70 1.507(7) . . no
C71 C72 1.395(4) . . no
C71 C73 1.381(4) . . no
C72 C74 1.386(5) . . no
C73 C75 1.395(5) . . no
C74 C76 1.388(6) . . no
C75 C76 1.379(6) . . no
C76 C77 1.521(5) . . no
C77 C78 1.505(6) . . no
C78 C79 1.535(5) . . no
C79 C80 1.509(8) . . no
C81 C82 1.403(4) . . no
C81 C83 1.386(4) . . no
C82 C84 1.378(4) . . no
C83 C85 1.389(4) . . no
C84 C86 1.387(4) . . no
C85 C86 1.384(5) . . no
C86 C87 1.511(4) . . no
C87 C88 1.513(5) . . no
C88 C89B 1.396(9) . . no
C88 C89 1.506(7) . . no
C89 C90 1.502(10) . . no
C89B C90B 1.515(13) . . no
C91 C93 1.376(4) . . no
C91 C92 1.397(5) . . no
C92 C94 1.384(6) . . no
C93 C95 1.377(5) . . no
C94 C96 1.378(6) . . no
C95 C96 1.405(5) . . no
C96 C97 1.508(6) . . no
C97 C98 1.525(6) . . no
C98 C99 1.526(7) . . no
C99 C100 1.538(10) . . no
C101 C102 1.389(5) . . no
C101 C103 1.394(5) . . no
C102 C104 1.395(5) . . no
C103 C105 1.384(5) . . no
C104 C106 1.397(5) . . no
C105 C106 1.385(5) . . no
C106 C107 1.521(5) . . no
C7 H7 0.9300 . . no
C107 C108 1.513(5) . . no
C108 C109 1.527(6) . . no
C8 H8 0.9300 . . no
C109 C110 1.499(6) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12B 0.9700 . . no
C12 H12A 0.9700 . . no
C13 H13B 0.9700 . . no
C13 H13A 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15C 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15A 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 H23B 0.9700 . . no
C23 H23A 0.9700 . . no
C24 H24A 0.9700 . . no
C24 H24B 0.9700 . . no
C25 H25C 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25A 0.9600 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C32 H32B 0.9700 . . no
C32 H32A 0.9700 . . no
C32 H32C 0.9700 . . no
C32 H32D 0.9700 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C33B H33D 0.9700 . . no
C33B H33C 0.9700 . . no
C34 H34B 0.9700 . . no
C34 H34A 0.9700 . . no
C34B H34D 0.9700 . . no
C34B H34C 0.9700 . . no
C35 H35B 0.9600 . . no
C35 H35A 0.9600 . . no
C35 H35C 0.9600 . . no
C35B H35D 0.9600 . . no
C35B H35F 0.9600 . . no
C35B H35E 0.9600 . . no
C37 H37 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
C43 H43B 0.9700 . . no
C43 H43A 0.9700 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C45 H45B 0.9600 . . no
C45 H45A 0.9600 . . no
C45 H45C 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
C54 H54B 0.9700 . . no
C54 H54A 0.9700 . . no
C55 H55A 0.9600 . . no
C55 H55B 0.9600 . . no
C55 H55C 0.9600 . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C67 H67B 0.9700 . . no
C67 H67A 0.9700 . . no
C68 H68A 0.9700 . . no
C68 H68B 0.9700 . . no
C69 H69A 0.9700 . . no
C69 H69B 0.9700 . . no
C70 H70A 0.9600 . . no
C70 H70C 0.9600 . . no
C70 H70B 0.9600 . . no
C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
C74 H74 0.9300 . . no
C75 H75 0.9300 . . no
C77 H77B 0.9700 . . no
C77 H77A 0.9700 . . no
C78 H78B 0.9700 . . no
C78 H78A 0.9700 . . no
C79 H79B 0.9700 . . no
C79 H79A 0.9700 . . no
C80 H80C 0.9600 . . no
C80 H80A 0.9600 . . no
C80 H80B 0.9600 . . no
C82 H82 0.9300 . . no
C83 H83 0.9300 . . no
C84 H84 0.9300 . . no
C85 H85 0.9300 . . no
C87 H87A 0.9700 . . no
C87 H87B 0.9700 . . no
C88 H88D 0.9700 . . no
C88 H88A 0.9700 . . no
C88 H88C 0.9700 . . no
C88 H88B 0.9700 . . no
C89 H89A 0.9700 . . no
C89 H89B 0.9700 . . no
C89B H89C 0.9700 . . no
C89B H89D 0.9700 . . no
C90 H90C 0.9600 . . no
C90 H90A 0.9600 . . no
C90 H90B 0.9600 . . no
C90B H90E 0.9600 . . no
C90B H90D 0.9600 . . no
C90B H90F 0.9600 . . no
C92 H92 0.9300 . . no
C93 H93 0.9300 . . no
C94 H94 0.9300 . . no
C95 H95 0.9300 . . no
C97 H97B 0.9700 . . no
C97 H97A 0.9700 . . no
C98 H98A 0.9700 . . no
C98 H98B 0.9700 . . no
C99 H99A 0.9700 . . no
C99 H99B 0.9700 . . no
C100 H10A 0.9600 . . no
C100 H10B 0.9600 . . no
C100 H10C 0.9600 . . no
C102 H102 0.9300 . . no
C103 H103 0.9300 . . no
C104 H104 0.9300 . . no
C105 H105 0.9300 . . no
C107 H10D 0.9700 . . no
C107 H10E 0.9700 . . no
C108 H10G 0.9700 . . no
C108 H10F 0.9700 . . no
C109 H10I 0.9700 . . no
C109 H10H 0.9700 . . no
C110 H11C 0.9600 . . no
C110 H11B 0.9600 . . no
C110 H11A 0.9600 . . no
C116 C117 1.602(5) . . no
C117 H11H 0.9600 . . no
C117 H11F 0.9600 . . no
C117 H11G 0.9600 . . no
C115 H11D 0.9700 . . no
C115 H11E 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Se1 Fe1 59.93(2) . . . yes
Se1 Se2 Fe1 62.28(2) . . . yes
Se1 Se2 Fe2 115.97(2) . . . yes
Fe1 Se2 Fe2 124.42(2) . . . yes
Se4 Se3 Fe2 58.10(12) . . . yes
Se3 Se4 Fe2 61.41(12) . . . yes
Fe1 Se4 Fe2 121.62(12) . . . yes
Se3 Se4 Fe1 110.56(15) . . . yes
Se1 Fe1 C1 97.11(8) . . . yes
Se1 Fe1 C2 108.96(8) . . . yes
Se1 Fe1 C3 146.37(8) . . . yes
Se1 Fe1 Se2 57.79(2) . . . yes
Se2 Fe1 C2 95.12(8) . . . yes
Se2 Fe1 C3 103.98(8) . . . yes
Se2 Fe1 C4 140.87(9) . . . yes
Se2 Fe1 C5 160.18(8) . . . yes
Se2 Fe1 C111 96.81(12) . . . yes
Se4 Fe1 C1 138.67(10) . . . yes
Se4 Fe1 C2 99.98(10) . . . yes
Se4 Fe1 C3 83.74(10) . . . yes
Se4 Fe1 C4 108.37(10) . . . yes
Se4 Fe1 C5 148.31(10) . . . yes
Se4 Fe1 C111 80.45(13) . . . yes
Se1 Fe1 C4 159.55(9) . . . yes
Se1 Fe1 C5 119.21(8) . . . yes
Se1 Fe1 C111 90.45(10) . . . yes
Se2 Fe1 C1 120.97(8) . . . yes
C1 Fe1 C5 39.56(11) . . . yes
C1 Fe1 C111 139.33(14) . . . yes
C1 Fe1 C114 88.2(7) . . . yes
C2 Fe1 C3 40.17(11) . . . yes
C2 Fe1 C4 67.11(11) . . . yes
C2 Fe1 C5 66.59(11) . . . yes
C2 Fe1 C111 160.52(13) . . . yes
C2 Fe1 C114 91.6(7) . . . yes
C3 Fe1 C4 40.16(12) . . . yes
C3 Fe1 C5 67.46(12) . . . yes
C3 Fe1 C111 121.38(13) . . . yes
C3 Fe1 C114 127.5(7) . . . yes
C4 Fe1 C5 40.36(12) . . . yes
C4 Fe1 C111 94.11(13) . . . yes
C4 Fe1 C114 154.8(7) . . . yes
C5 Fe1 C111 102.89(14) . . . yes
C5 Fe1 C114 119.9(7) . . . yes
C111 Fe1 C114 107.9(7) . . . yes
Se4 Fe1 C114 87.7(7) . . . yes
C1 Fe1 C2 39.06(11) . . . yes
C1 Fe1 C3 66.72(11) . . . yes
C1 Fe1 C4 66.84(12) . . . yes
Se2 Fe2 C57 92.30(8) . . . yes
Se2 Fe2 C58 125.08(8) . . . yes
Se2 Fe2 C56 93.65(8) . . . yes
Se3 Fe2 Se4 60.49(12) . . . yes
Se3 Fe2 C56 123.30(13) . . . yes
Se3 Fe2 C57 161.64(13) . . . yes
Se2 Fe2 C59 157.58(8) . . . yes
Se2 Fe2 C60 127.01(8) . . . yes
Se2 Fe2 C112 88.19(12) . . . yes
Se2 Fe2 C113 88.73(13) . . . yes
Se4 Fe2 C56 93.98(11) . . . yes
Se4 Fe2 C57 117.14(11) . . . yes
Se4 Fe2 C58 156.15(11) . . . yes
Se4 Fe2 C59 143.61(11) . . . yes
Se4 Fe2 C60 106.12(11) . . . yes
Se4 Fe2 C112 104.31(14) . . . yes
C56 Fe2 C57 39.03(11) . . . yes
C56 Fe2 C58 65.22(11) . . . yes
C56 Fe2 C59 65.79(11) . . . yes
C56 Fe2 C60 39.04(11) . . . yes
C56 Fe2 C112 153.45(14) . . . yes
C56 Fe2 C113 114.1(2) . . . yes
C57 Fe2 C58 39.13(11) . . . yes
C57 Fe2 C59 66.26(11) . . . yes
C57 Fe2 C60 65.84(11) . . . yes
C57 Fe2 C112 114.47(14) . . . yes
C57 Fe2 C113 153.1(2) . . . yes
C58 Fe2 C59 39.44(11) . . . yes
C58 Fe2 C60 65.63(11) . . . yes
C58 Fe2 C112 92.21(14) . . . yes
C58 Fe2 C113 146.00(15) . . . yes
C59 Fe2 C60 39.39(11) . . . yes
C59 Fe2 C112 106.18(15) . . . yes
C59 Fe2 C113 107.34(15) . . . yes
C60 Fe2 C112 144.57(15) . . . yes
C60 Fe2 C113 92.36(17) . . . yes
C112 Fe2 C113 92.4(2) . . . yes
Se3 Fe2 C58 140.19(13) . . . yes
Se3 Fe2 C59 104.29(12) . . . yes
Se3 Fe2 C60 96.68(13) . . . yes
Se3 Fe2 C112 82.86(16) . . . yes
Fe1 C1 C2 70.20(17) . . . yes
Fe1 C1 C5 68.24(17) . . . yes
Fe1 C1 C6 130.6(2) . . . yes
C2 C1 C5 108.2(3) . . . no
C2 C1 C6 127.5(3) . . . no
C5 C1 C6 124.1(3) . . . no
Fe1 C2 C1 70.73(17) . . . yes
Fe1 C2 C3 68.04(16) . . . yes
Fe1 C2 C16 129.4(2) . . . yes
C1 C2 C3 107.6(3) . . . no
C1 C2 C16 125.7(3) . . . no
C3 C2 C16 126.6(3) . . . no
Fe1 C3 C2 71.79(17) . . . yes
Fe1 C3 C4 69.00(17) . . . yes
Fe1 C3 C26 131.1(2) . . . yes
C2 C3 C4 107.7(3) . . . no
C2 C3 C26 126.5(3) . . . no
C4 C3 C26 125.3(3) . . . no
Fe1 C4 C3 70.85(17) . . . yes
Fe1 C4 C5 70.93(17) . . . yes
Fe1 C4 C36 128.6(2) . . . yes
C3 C4 C5 108.6(3) . . . no
C3 C4 C36 126.7(3) . . . no
C5 C4 C36 124.5(3) . . . no
Fe1 C5 C1 72.20(17) . . . yes
Fe1 C5 C4 68.72(17) . . . yes
Fe1 C5 C46 132.7(2) . . . yes
C1 C5 C4 107.9(3) . . . no
C1 C5 C46 125.7(3) . . . no
C4 C5 C46 125.6(3) . . . no
C1 C6 C7 121.8(3) . . . no
C1 C6 C8 120.8(3) . . . no
C7 C6 C8 117.2(3) . . . no
C6 C7 C9 121.4(3) . . . no
C6 C8 C10 120.9(3) . . . no
C7 C9 C11 121.5(3) . . . no
C8 C10 C11 121.3(3) . . . no
C9 C11 C10 117.8(3) . . . no
C9 C11 C12 120.4(4) . . . no
C10 C11 C12 121.8(3) . . . no
C11 C12 C13 114.9(3) . . . no
C12 C13 C14 113.1(3) . . . no
C13 C14 C15 114.1(4) . . . no
C2 C16 C17 120.8(3) . . . no
C2 C16 C18 121.2(3) . . . no
C17 C16 C18 118.0(3) . . . no
C16 C17 C19 121.3(3) . . . no
C16 C18 C20 120.0(3) . . . no
C17 C19 C21 121.5(3) . . . no
C18 C20 C21 121.9(3) . . . no
C19 C21 C20 117.4(3) . . . no
C19 C21 C22 121.2(4) . . . no
C20 C21 C22 121.5(3) . . . no
C21 C22 C23 113.7(3) . . . no
C22 C23 C24 113.3(4) . . . no
C23 C24 C25 114.2(4) . . . no
C3 C26 C27 123.1(3) . . . no
C3 C26 C28 119.3(3) . . . no
C27 C26 C28 117.6(3) . . . no
C26 C27 C29 121.6(3) . . . no
C26 C28 C30 120.9(3) . . . no
C27 C29 C31 120.5(3) . . . no
C28 C30 C31 121.4(3) . . . no
C29 C31 C30 117.9(4) . . . no
C29 C31 C32 121.5(3) . . . no
C30 C31 C32 120.6(3) . . . no
C31 C32 C33 113.6(4) . . . no
C31 C32 C33B 117.4(6) . . . no
C32 C33 C34 115.4(6) . . . no
C32 C33B C34B 105.4(10) . . . no
C33 C34 C35 115.3(7) . . . no
C33B C34B C35B 117.7(13) . . . no
C37 C36 C38 118.4(3) . . . no
C4 C36 C37 119.4(3) . . . no
C4 C36 C38 122.3(3) . . . no
C36 C37 C39 120.8(3) . . . no
C36 C38 C40 121.2(3) . . . no
C37 C39 C41 120.9(3) . . . no
C38 C40 C41 120.6(3) . . . no
C39 C41 C42 120.6(3) . . . no
C39 C41 C40 118.1(3) . . . no
C40 C41 C42 121.3(3) . . . no
C41 C42 C43 111.5(3) . . . no
C42 C43 C44 113.9(3) . . . no
C43 C44 C45 112.3(3) . . . no
C47 C46 C48 118.2(3) . . . no
C5 C46 C47 122.7(3) . . . no
C5 C46 C48 118.9(3) . . . no
C46 C47 C49 120.4(3) . . . no
C46 C48 C50 120.5(4) . . . no
C47 C49 C51 121.2(4) . . . no
C48 C50 C51 121.5(4) . . . no
C49 C51 C50 118.2(4) . . . no
C49 C51 C52 120.6(4) . . . no
C50 C51 C52 121.2(3) . . . no
C51 C52 C53 115.5(3) . . . no
C52 C53 C54 115.6(4) . . . no
C53 C54 C55 117.3(5) . . . no
Fe2 C56 C60 69.04(17) . . . yes
Fe2 C56 C57 69.09(16) . . . yes
C57 C56 C61 126.9(3) . . . no
Fe2 C56 C61 134.7(2) . . . yes
C57 C56 C60 107.4(3) . . . no
C60 C56 C61 125.0(3) . . . no
Fe2 C57 C71 128.2(2) . . . yes
C56 C57 C58 108.0(3) . . . no
C56 C57 C71 125.5(3) . . . no
C58 C57 C71 126.2(3) . . . no
Fe2 C57 C56 71.89(16) . . . yes
Fe2 C57 C58 70.49(16) . . . yes
Fe2 C58 C59 69.44(17) . . . yes
Fe2 C58 C57 70.38(16) . . . yes
C57 C58 C81 125.4(3) . . . no
C59 C58 C81 125.8(3) . . . no
Fe2 C58 C81 132.1(2) . . . yes
C57 C58 C59 108.3(3) . . . no
Fe2 C59 C91 130.8(2) . . . yes
Fe2 C59 C58 71.12(18) . . . yes
Fe2 C59 C60 71.06(17) . . . yes
C60 C59 C91 124.3(3) . . . no
C58 C59 C91 127.3(3) . . . no
C58 C59 C60 107.7(3) . . . no
Fe2 C60 C59 69.56(17) . . . yes
Fe2 C60 C56 71.92(17) . . . yes
C56 C60 C101 125.3(3) . . . no
Fe2 C60 C101 129.4(2) . . . yes
C56 C60 C59 108.4(3) . . . no
C59 C60 C101 126.0(3) . . . no
C56 C61 C63 123.5(3) . . . no
C62 C61 C63 117.4(3) . . . no
C56 C61 C62 119.0(3) . . . no
C61 C62 C64 121.6(3) . . . no
C61 C63 C65 120.8(3) . . . no
C62 C64 C66 121.3(3) . . . no
C63 C65 C66 121.2(3) . . . no
C65 C66 C67 119.8(3) . . . no
C64 C66 C65 117.6(3) . . . no
C64 C66 C67 122.6(3) . . . no
C66 C67 C68 113.7(3) . . . no
C67 C68 C69 113.6(3) . . . no
C68 C69 C70 113.8(3) . . . no
C72 C71 C73 119.0(3) . . . no
C57 C71 C72 119.0(3) . . . no
C57 C71 C73 122.0(3) . . . no
C71 C72 C74 119.5(3) . . . no
C71 C73 C75 120.6(3) . . . no
C72 C74 C76 121.9(3) . . . no
C73 C75 C76 120.9(3) . . . no
C75 C76 C77 120.9(4) . . . no
C74 C76 C75 118.0(3) . . . no
C74 C76 C77 121.1(4) . . . no
C76 C77 C78 113.1(3) . . . no
C77 C78 C79 113.0(3) . . . no
C78 C79 C80 114.5(4) . . . no
C58 C81 C83 123.6(3) . . . no
C58 C81 C82 118.8(3) . . . no
C82 C81 C83 117.6(3) . . . no
C81 C82 C84 120.8(3) . . . no
C81 C83 C85 121.1(3) . . . no
C82 C84 C86 121.6(3) . . . no
C83 C85 C86 121.3(3) . . . no
C84 C86 C87 121.1(3) . . . no
C84 C86 C85 117.6(3) . . . no
C85 C86 C87 121.3(3) . . . no
C86 C87 C88 114.7(3) . . . no
C87 C88 C89 117.5(4) . . . no
C87 C88 C89B 117.4(5) . . . no
C88 C89 C90 115.8(5) . . . no
C88 C89B C90B 114.7(8) . . . no
C92 C91 C93 118.5(3) . . . no
C59 C91 C92 122.1(3) . . . no
C59 C91 C93 119.2(3) . . . no
C91 C92 C94 120.4(3) . . . no
C91 C93 C95 120.9(3) . . . no
C92 C94 C96 121.7(4) . . . no
C93 C95 C96 121.3(3) . . . no
C95 C96 C97 121.0(3) . . . no
C94 C96 C95 117.2(3) . . . no
C94 C96 C97 121.7(3) . . . no
C96 C97 C98 114.1(4) . . . no
C97 C98 C99 114.4(5) . . . no
C98 C99 C100 109.1(5) . . . no
C60 C101 C102 119.5(3) . . . no
C102 C101 C103 118.1(3) . . . no
C60 C101 C103 122.3(3) . . . no
C101 C102 C104 120.9(3) . . . no
C101 C103 C105 120.9(3) . . . no
C102 C104 C106 120.8(3) . . . no
C103 C105 C106 121.5(3) . . . no
C104 C106 C105 117.8(3) . . . no
C104 C106 C107 119.4(3) . . . no
C105 C106 C107 122.8(3) . . . no
C9 C7 H7 119.00 . . . no
C6 C7 H7 119.00 . . . no
C106 C107 C108 115.7(3) . . . no
C6 C8 H8 120.00 . . . no
C107 C108 C109 112.7(3) . . . no
C10 C8 H8 120.00 . . . no
C108 C109 C110 113.3(4) . . . no
C11 C9 H9 119.00 . . . no
C7 C9 H9 119.00 . . . no
C8 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
Fe1 C111 O1 177.2(3) . . . yes
C13 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
Fe2 C112 O2 176.7(4) . . . yes
C11 C12 H12A 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C13 C12 H12B 109.00 . . . no
Fe2 C113 O3 174.9(5) . . . yes
C12 C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C14 C13 H13A 109.00 . . . no
C14 C13 H13B 109.00 . . . no
Fe1 C114 O4 171(3) . . . yes
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 110.00 . . . no
C16 C17 H17 119.00 . . . no
C19 C17 H17 119.00 . . . no
C16 C18 H18 120.00 . . . no
C20 C18 H18 120.00 . . . no
C17 C19 H19 119.00 . . . no
C21 C19 H19 119.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C23 C24 H24A 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
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27 119.00 . . . no
C29 C27 H27 119.00 . . . no
C26 C28 H28 120.00 . . . no
C30 C28 H28 120.00 . . . no
C27 C29 H29 120.00 . . . no
C31 C29 H29 120.00 . . . no
C28 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 108.00 . . . no
C31 C32 H32D 108.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C33B C32 H32C 108.00 . . . no
C33B C32 H32D 108.00 . . . no
H32C C32 H32D 107.00 . . . no
C32 C33 H33A 108.00 . . . no
C32 C33 H33B 108.00 . . . no
C34 C33 H33A 108.00 . . . no
C34 C33 H33B 108.00 . . . no
H33A C33 H33B 108.00 . . . no
C34B C33B H33C 111.00 . . . no
C34B C33B H33D 111.00 . . . no
H33C C33B H33D 109.00 . . . no
C32 C33B H33C 111.00 . . . no
C32 C33B H33D 111.00 . . . no
C35 C34 H34B 108.00 . . . no
C33 C34 H34A 108.00 . . . no
H34A C34 H34B 108.00 . . . no
C35 C34 H34A 108.00 . . . no
C33 C34 H34B 108.00 . . . no
C35B C34B H34D 108.00 . . . no
C35B C34B H34C 108.00 . . . no
C33B C34B H34C 108.00 . . . no
C33B C34B H34D 108.00 . . . no
H34C C34B H34D 107.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 110.00 . . . no
H35B C35 H35C 110.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35D C35B H35E 109.00 . . . no
H35D C35B H35F 110.00 . . . no
H35E C35B H35F 109.00 . . . no
C34B C35B H35D 109.00 . . . no
C34B C35B H35E 109.00 . . . no
C34B C35B H35F 109.00 . . . no
C36 C37 H37 120.00 . . . no
C39 C37 H37 120.00 . . . no
C40 C38 H38 119.00 . . . no
C36 C38 H38 119.00 . . . no
C41 C39 H39 120.00 . . . no
C37 C39 H39 120.00 . . . no
C38 C40 H40 120.00 . . . no
C41 C40 H40 120.00 . . . no
C41 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
C41 C42 H42A 109.00 . . . no
H42A C42 H42B 108.00 . . . no
C43 C42 H42B 109.00 . . . no
C42 C43 H43A 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C44 C43 H43B 109.00 . . . no
H43A C43 H43B 108.00 . . . no
C44 C43 H43A 109.00 . . . no
C45 C44 H44A 109.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C45 C44 H44B 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45A 110.00 . . . no
H45A C45 H45C 109.00 . . . no
C44 C45 H45C 110.00 . . . no
H45A C45 H45B 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C49 C47 H47 120.00 . . . no
C46 C47 H47 120.00 . . . no
C50 C48 H48 120.00 . . . no
C46 C48 H48 120.00 . . . no
C51 C49 H49 119.00 . . . no
C47 C49 H49 119.00 . . . no
C51 C50 H50 119.00 . . . no
C48 C50 H50 119.00 . . . no
C51 C52 H52B 108.00 . . . no
C53 C52 H52A 108.00 . . . no
C51 C52 H52A 108.00 . . . no
H52A C52 H52B 107.00 . . . no
C53 C52 H52B 108.00 . . . no
C52 C53 H53A 108.00 . . . no
C54 C53 H53A 108.00 . . . no
C54 C53 H53B 108.00 . . . no
H53A C53 H53B 107.00 . . . no
C52 C53 H53B 108.00 . . . no
C53 C54 H54B 108.00 . . . no
C55 C54 H54A 108.00 . . . no
C53 C54 H54A 108.00 . . . no
C55 C54 H54B 108.00 . . . no
H54A C54 H54B 107.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 110.00 . . . no
C54 C55 H55C 110.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 110.00 . . . no
C61 C62 H62 119.00 . . . no
C64 C62 H62 119.00 . . . no
C61 C63 H63 120.00 . . . no
C65 C63 H63 120.00 . . . no
C62 C64 H64 119.00 . . . no
C66 C64 H64 119.00 . . . no
C63 C65 H65 119.00 . . . no
C66 C65 H65 119.00 . . . no
C66 C67 H67B 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C68 C67 H67B 109.00 . . . no
H67A C67 H67B 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C67 C68 H68A 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C69 C68 H68B 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
C70 C69 H69B 109.00 . . . no
H69A C69 H69B 108.00 . . . no
C70 C69 H69A 109.00 . . . no
H70B C70 H70C 110.00 . . . no
C69 C70 H70C 109.00 . . . no
C69 C70 H70A 109.00 . . . no
C69 C70 H70B 109.00 . . . no
H70A C70 H70B 110.00 . . . no
H70A C70 H70C 110.00 . . . no
C71 C72 H72 120.00 . . . no
C74 C72 H72 120.00 . . . no
C71 C73 H73 120.00 . . . no
C75 C73 H73 120.00 . . . no
C76 C74 H74 119.00 . . . no
C72 C74 H74 119.00 . . . no
C73 C75 H75 119.00 . . . no
C76 C75 H75 120.00 . . . no
C78 C77 H77B 109.00 . . . no
C78 C77 H77A 109.00 . . . no
C76 C77 H77A 109.00 . . . no
H77A C77 H77B 108.00 . . . no
C76 C77 H77B 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C79 C78 H78B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
C77 C78 H78A 109.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C80 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
C80 C79 H79A 109.00 . . . no
C79 C80 H80A 109.00 . . . no
C79 C80 H80C 110.00 . . . no
H80A C80 H80B 109.00 . . . no
C79 C80 H80B 109.00 . . . no
H80A C80 H80C 109.00 . . . no
H80B C80 H80C 109.00 . . . no
C81 C82 H82 120.00 . . . no
C84 C82 H82 120.00 . . . no
C81 C83 H83 119.00 . . . no
C85 C83 H83 119.00 . . . no
C82 C84 H84 119.00 . . . no
C86 C84 H84 119.00 . . . no
C83 C85 H85 119.00 . . . no
C86 C85 H85 119.00 . . . no
C86 C87 H87A 109.00 . . . no
C86 C87 H87B 109.00 . . . no
C88 C87 H87A 109.00 . . . no
C88 C87 H87B 109.00 . . . no
H87A C87 H87B 108.00 . . . no
C87 C88 H88B 108.00 . . . no
C87 C88 H88C 108.00 . . . no
C87 C88 H88D 108.00 . . . no
C89 C88 H88A 108.00 . . . no
C89 C88 H88B 108.00 . . . no
H88A C88 H88B 107.00 . . . no
C89B C88 H88C 108.00 . . . no
C89B C88 H88D 108.00 . . . no
H88C C88 H88D 107.00 . . . no
C87 C88 H88A 108.00 . . . no
C88 C89 H89B 108.00 . . . no
C90 C89 H89A 108.00 . . . no
C88 C89 H89A 108.00 . . . no
H89A C89 H89B 107.00 . . . no
C90 C89 H89B 108.00 . . . no
C88 C89B H89D 109.00 . . . no
C88 C89B H89C 109.00 . . . no
H89C C89B H89D 107.00 . . . no
C90B C89B H89C 109.00 . . . no
C90B C89B H89D 109.00 . . . no
C89 C90 H90A 110.00 . . . no
H90B C90 H90C 109.00 . . . no
C89 C90 H90B 110.00 . . . no
C89 C90 H90C 109.00 . . . no
H90A C90 H90B 109.00 . . . no
H90A C90 H90C 109.00 . . . no
C89B C90B H90F 110.00 . . . no
H90D C90B H90E 109.00 . . . no
C89B C90B H90E 109.00 . . . no
C89B C90B H90D 110.00 . . . no
H90E C90B H90F 109.00 . . . no
H90D C90B H90F 109.00 . . . no
C94 C92 H92 120.00 . . . no
C91 C92 H92 120.00 . . . no
C95 C93 H93 120.00 . . . no
C91 C93 H93 120.00 . . . no
C92 C94 H94 119.00 . . . no
C96 C94 H94 119.00 . . . no
C93 C95 H95 119.00 . . . no
C96 C95 H95 119.00 . . . no
C96 C97 H97A 109.00 . . . no
C96 C97 H97B 109.00 . . . no
H97A C97 H97B 108.00 . . . no
C98 C97 H97A 109.00 . . . no
C98 C97 H97B 109.00 . . . no
C97 C98 H98A 109.00 . . . no
C99 C98 H98B 109.00 . . . no
C97 C98 H98B 109.00 . . . no
C99 C98 H98A 109.00 . . . no
H98A C98 H98B 108.00 . . . no
H99A C99 H99B 108.00 . . . no
C100 C99 H99B 110.00 . . . no
C98 C99 H99A 110.00 . . . no
C98 C99 H99B 110.00 . . . no
C100 C99 H99A 110.00 . . . no
C99 C100 H10C 109.00 . . . no
H10A C100 H10B 109.00 . . . no
C99 C100 H10B 110.00 . . . no
C99 C100 H10A 110.00 . . . no
H10A C100 H10C 109.00 . . . no
H10B C100 H10C 109.00 . . . no
C104 C102 H102 120.00 . . . no
C101 C102 H102 120.00 . . . no
C101 C103 H103 120.00 . . . no
C105 C103 H103 120.00 . . . no
C102 C104 H104 120.00 . . . no
C106 C104 H104 120.00 . . . no
C106 C105 H105 119.00 . . . no
C103 C105 H105 119.00 . . . no
C106 C107 H10E 108.00 . . . no
C108 C107 H10D 108.00 . . . no
C108 C107 H10E 108.00 . . . no
H10D C107 H10E 107.00 . . . no
C106 C107 H10D 108.00 . . . no
C109 C108 H10G 109.00 . . . no
H10F C108 H10G 108.00 . . . no
C107 C108 H10G 109.00 . . . no
C109 C108 H10F 109.00 . . . no
C107 C108 H10F 109.00 . . . no
C108 C109 H10H 109.00 . . . no
C108 C109 H10I 109.00 . . . no
H10H C109 H10I 108.00 . . . no
C110 C109 H10H 109.00 . . . no
C110 C109 H10I 109.00 . . . no
C109 C110 H11C 109.00 . . . no
H11A C110 H11B 110.00 . . . no
H11A C110 H11C 109.00 . . . no
H11B C110 H11C 109.00 . . . no
C109 C110 H11A 109.00 . . . no
C109 C110 H11B 110.00 . . . no
N1 C116 C117 172.4(8) . . . yes
C116 C117 H11F 110.00 . . . no
C116 C117 H11G 110.00 . . . no
C116 C117 H11H 110.00 . . . no
H11F C117 H11G 109.00 . . . no
H11F C117 H11H 109.00 . . . no
H11G C117 H11H 109.00 . . . no
Cl1 C115 Cl2 116.1(4) . . . yes
Cl1 C115 H11D 108.00 . . . no
Cl1 C115 H11E 108.00 . . . no
Cl2 C115 H11D 108.00 . . . no
Cl2 C115 H11E 108.00 . . . no
H11D C115 H11E 107.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Se1 Se2 Fe2 117.02(2) . . . . no
Se2 Se1 Fe1 C1 122.30(8) . . . . no
Se2 Se1 Fe1 C2 83.98(9) . . . . no
Se2 Se1 Fe1 C3 64.43(16) . . . . no
Se2 Se1 Fe1 C4 159.2(2) . . . . no
Se2 Se1 Fe1 C5 157.17(10) . . . . no
Se2 Se1 Fe1 C111 -97.77(12) . . . . no
Fe2 Se2 Fe1 Se1 -103.86(2) . . . . no
Se1 Se2 Fe1 C1 -78.02(10) . . . . no
Fe2 Se2 Fe1 C1 178.12(9) . . . . no
Se1 Se2 Fe1 C2 -109.22(8) . . . . no
Fe2 Se2 Fe1 C2 146.92(8) . . . . no
Se1 Se2 Fe1 C3 -149.02(9) . . . . no
Fe2 Se2 Fe1 C3 107.12(9) . . . . no
Se1 Se2 Fe1 C4 -168.64(14) . . . . no
Fe2 Se2 Fe1 C4 87.50(14) . . . . no
Se1 Se2 Fe1 C111 86.22(11) . . . . no
Fe2 Se2 Fe1 C111 -17.64(11) . . . . no
Se1 Se2 Fe2 C56 141.71(8) . . . . no
Fe1 Se2 Fe2 C56 -145.35(8) . . . . no
Se1 Se2 Fe2 C57 102.66(8) . . . . no
Fe1 Se2 Fe2 C57 175.59(8) . . . . no
Se1 Se2 Fe2 C58 79.65(10) . . . . no
Fe1 Se2 Fe2 C58 152.59(10) . . . . no
Se1 Se2 Fe2 C59 119.1(2) . . . . no
Fe1 Se2 Fe2 C59 -168.0(2) . . . . no
Se1 Se2 Fe2 C60 163.79(10) . . . . no
Fe1 Se2 Fe2 C60 -123.27(10) . . . . no
Se1 Se2 Fe2 C112 -11.77(12) . . . . no
Fe1 Se2 Fe2 C112 61.16(12) . . . . no
Se1 Se2 Fe2 C113 -104.21(18) . . . . no
Fe1 Se2 Fe2 C113 -31.27(18) . . . . no
Se1 Fe1 C1 C2 -111.47(16) . . . . no
Se2 Fe1 C1 C2 -54.95(18) . . . . no
C3 Fe1 C1 C2 37.83(17) . . . . no
C4 Fe1 C1 C2 81.71(18) . . . . no
C5 Fe1 C1 C2 120.1(2) . . . . no
C111 Fe1 C1 C2 149.5(2) . . . . no
Se1 Fe1 C1 C5 128.42(16) . . . . no
Se2 Fe1 C1 C5 -175.07(14) . . . . no
C2 Fe1 C1 C5 -120.1(2) . . . . no
C3 Fe1 C1 C5 -82.28(18) . . . . no
C4 Fe1 C1 C5 -38.41(17) . . . . no
C111 Fe1 C1 C5 29.4(3) . . . . no
Se1 Fe1 C1 C6 11.5(3) . . . . no
Se2 Fe1 C1 C6 68.0(3) . . . . no
C2 Fe1 C1 C6 123.0(3) . . . . no
C3 Fe1 C1 C6 160.8(3) . . . . no
C4 Fe1 C1 C6 -155.3(3) . . . . no
C5 Fe1 C1 C6 -116.9(3) . . . . no
C111 Fe1 C1 C6 -87.6(3) . . . . no
C111 Fe1 C5 C4 81.05(19) . . . . no
Se1 Fe1 C5 C46 59.5(3) . . . . no
C1 Fe1 C5 C46 122.5(4) . . . . no
C2 Fe1 C5 C46 159.0(3) . . . . no
C3 Fe1 C5 C46 -157.3(3) . . . . no
C4 Fe1 C5 C46 -119.4(4) . . . . no
C111 Fe1 C5 C46 -38.3(3) . . . . no
C111 Fe1 C3 C26 65.4(3) . . . . no
C5 Fe1 C4 C36 119.4(3) . . . . no
C111 Fe1 C4 C36 14.3(3) . . . . no
C4 Fe1 C2 C1 -80.95(18) . . . . no
C5 Fe1 C2 C1 -36.89(17) . . . . no
Se1 Fe1 C2 C3 -163.31(15) . . . . no
Se2 Fe1 C2 C3 -105.66(16) . . . . no
C1 Fe1 C2 C3 119.2(2) . . . . no
C4 Fe1 C2 C3 38.20(17) . . . . no
C5 Fe1 C2 C3 82.26(18) . . . . no
Se1 Fe1 C2 C16 -43.3(3) . . . . no
Se2 Fe1 C2 C16 14.4(3) . . . . no
C1 Fe1 C2 C16 -120.8(3) . . . . no
C3 Fe1 C2 C16 120.0(3) . . . . no
Se1 Fe1 C3 C2 29.4(3) . . . . no
Se1 Fe1 C2 C1 77.54(16) . . . . no
Se2 Fe1 C2 C1 135.19(16) . . . . no
C3 Fe1 C2 C1 -119.2(2) . . . . no
C4 Fe1 C3 C2 -118.0(2) . . . . no
C5 Fe1 C3 C2 -79.91(18) . . . . no
C111 Fe1 C3 C2 -171.61(19) . . . . no
Se1 Fe1 C3 C4 147.33(15) . . . . no
Se2 Fe1 C3 C4 -160.81(15) . . . . no
C1 Fe1 C3 C4 81.15(18) . . . . no
C2 Fe1 C3 C4 118.0(2) . . . . no
C5 Fe1 C3 C4 38.04(17) . . . . no
C111 Fe1 C3 C4 -53.7(2) . . . . no
Se1 Fe1 C3 C26 -93.6(3) . . . . no
Se2 Fe1 C3 C26 -41.8(3) . . . . no
C4 Fe1 C2 C16 158.2(3) . . . . no
C5 Fe1 C2 C16 -157.7(3) . . . . no
C3 Fe1 C4 C36 -122.2(3) . . . . no
C1 Fe1 C3 C2 -36.81(17) . . . . no
Se1 Fe1 C4 C3 -121.2(2) . . . . no
Se2 Fe1 C4 C3 30.4(2) . . . . no
C1 Fe1 C4 C3 -80.81(18) . . . . no
C2 Fe1 C4 C3 -38.21(17) . . . . no
C5 Fe1 C4 C3 -118.5(2) . . . . no
C111 Fe1 C4 C3 136.4(2) . . . . no
Se1 Fe1 C4 C5 -2.7(3) . . . . no
Se2 Fe1 C4 C5 148.83(14) . . . . no
C1 Fe1 C4 C5 37.67(17) . . . . no
C2 Fe1 C4 C5 80.27(18) . . . . no
C3 Fe1 C4 C5 118.5(2) . . . . no
C1 Fe1 C3 C26 -159.8(3) . . . . no
C2 Fe1 C3 C26 -123.0(3) . . . . no
Se2 Fe1 C3 C2 81.23(16) . . . . no
C5 Fe1 C3 C26 157.1(3) . . . . no
C2 Fe1 C4 C36 -160.4(3) . . . . no
Se1 Fe1 C5 C4 178.93(14) . . . . no
C1 Fe1 C5 C4 -118.1(2) . . . . no
Se1 Fe1 C5 C1 -62.97(18) . . . . no
C2 Fe1 C5 C1 36.44(17) . . . . no
C3 Fe1 C5 C1 80.24(18) . . . . no
C4 Fe1 C5 C1 118.1(2) . . . . no
C111 Fe1 C5 C1 -160.85(18) . . . . no
C111 Fe1 C4 C5 -105.1(2) . . . . no
Se1 Fe1 C4 C36 116.7(3) . . . . no
C2 Fe1 C5 C4 -81.66(18) . . . . no
C1 Fe1 C4 C36 157.0(3) . . . . no
Se2 Fe1 C4 C36 -91.8(3) . . . . no
C4 Fe1 C3 C26 119.1(3) . . . . no
C3 Fe1 C5 C4 -37.86(17) . . . . no
C59 Fe2 C57 C71 158.4(3) . . . . no
C60 Fe2 C57 C71 -158.4(3) . . . . no
C56 Fe2 C58 C81 -158.5(3) . . . . no
C58 Fe2 C57 C71 121.2(3) . . . . no
Se2 Fe2 C58 C81 -82.3(3) . . . . no
C60 Fe2 C59 C91 119.4(3) . . . . no
C112 Fe2 C57 C71 60.7(3) . . . . no
C113 Fe2 C59 C91 47.6(3) . . . . no
C112 Fe2 C60 C101 -103.0(3) . . . . no
C113 Fe2 C60 C101 -5.6(3) . . . . no
Se2 Fe2 C56 C57 -89.15(16) . . . . no
C113 Fe2 C57 C71 -120.1(4) . . . . no
C58 Fe2 C56 C57 38.07(17) . . . . no
C112 Fe2 C59 C91 -50.3(3) . . . . no
Se2 Fe2 C57 C71 -28.4(3) . . . . no
C56 Fe2 C57 C71 -121.3(3) . . . . no
C58 Fe2 C59 C60 117.2(2) . . . . no
C112 Fe2 C59 C60 -169.63(19) . . . . no
C57 Fe2 C58 C81 -120.5(4) . . . . no
C59 Fe2 C58 C81 120.2(3) . . . . no
C60 Fe2 C58 C81 158.5(3) . . . . no
C112 Fe2 C58 C81 7.1(3) . . . . no
C113 Fe2 C58 C81 104.7(4) . . . . no
C59 Fe2 C60 C101 -120.4(3) . . . . no
C58 Fe2 C60 C101 -158.7(3) . . . . no
C58 Fe2 C56 C60 -81.25(18) . . . . no
C59 Fe2 C56 C60 -37.73(17) . . . . no
C112 Fe2 C57 C56 -177.99(19) . . . . no
C113 Fe2 C57 C56 1.2(4) . . . . no
Se2 Fe2 C57 C58 -149.55(16) . . . . no
C113 Fe2 C57 C58 118.7(3) . . . . no
C60 Fe2 C58 C59 38.28(17) . . . . no
C112 Fe2 C58 C59 -113.1(2) . . . . no
C113 Fe2 C59 C60 -71.8(3) . . . . no
Se2 Fe2 C59 C91 -178.33(16) . . . . no
C56 Fe2 C59 C91 156.8(3) . . . . no
C57 Fe2 C59 C91 -160.3(3) . . . . no
C58 Fe2 C59 C91 -123.4(3) . . . . no
C57 Fe2 C60 C101 158.2(3) . . . . no
C57 Fe2 C56 C60 -119.3(2) . . . . no
C60 Fe2 C57 C58 80.49(18) . . . . no
C113 Fe2 C58 C59 -15.5(4) . . . . no
Se2 Fe2 C58 C57 38.22(19) . . . . no
C56 Fe2 C58 C57 -37.97(17) . . . . no
C59 Fe2 C58 C57 -119.4(2) . . . . no
C56 Fe2 C57 C58 117.5(2) . . . . no
C59 Fe2 C57 C58 37.22(17) . . . . no
C112 Fe2 C58 C57 127.6(2) . . . . no
C113 Fe2 C58 C57 -134.9(4) . . . . no
C58 Fe2 C60 C59 -38.33(17) . . . . no
C112 Fe2 C60 C59 17.4(3) . . . . no
C113 Fe2 C60 C59 114.8(2) . . . . no
Se2 Fe2 C60 C101 84.6(3) . . . . no
C56 Fe2 C60 C101 121.2(3) . . . . no
Se2 Fe2 C56 C60 151.53(16) . . . . no
C56 Fe2 C59 C58 -79.81(18) . . . . no
C112 Fe2 C57 C58 -60.5(2) . . . . no
C56 Fe2 C59 C60 37.40(17) . . . . no
Se2 Fe2 C57 C56 92.96(16) . . . . no
C58 Fe2 C57 C56 -117.5(2) . . . . no
C60 Fe2 C58 C57 -81.08(18) . . . . no
Se2 Fe2 C59 C58 -54.9(3) . . . . no
C112 Fe2 C60 C56 135.8(3) . . . . no
C57 Fe2 C59 C58 -36.93(17) . . . . no
Se2 Fe2 C58 C59 157.58(14) . . . . no
C57 Fe2 C59 C60 80.28(18) . . . . no
C56 Fe2 C60 C59 -118.4(2) . . . . no
C57 Fe2 C60 C59 -81.43(18) . . . . no
C113 Fe2 C56 C57 -179.4(2) . . . . no
C112 Fe2 C56 C60 -115.2(3) . . . . no
C113 Fe2 C56 C60 61.3(2) . . . . no
Se2 Fe2 C56 C61 32.6(3) . . . . no
C59 Fe2 C56 C57 81.59(18) . . . . no
C60 Fe2 C56 C57 119.3(2) . . . . no
C112 Fe2 C56 C57 4.1(4) . . . . no
Se2 Fe2 C60 C59 -154.98(14) . . . . no
C113 Fe2 C60 C56 -126.8(2) . . . . no
C59 Fe2 C60 C56 118.4(2) . . . . no
C58 Fe2 C60 C56 80.09(18) . . . . no
C60 Fe2 C59 C58 -117.2(2) . . . . no
C56 Fe2 C58 C59 81.39(18) . . . . no
C57 Fe2 C58 C59 119.4(2) . . . . no
C113 Fe2 C59 C58 171.0(2) . . . . no
Se2 Fe2 C59 C60 62.3(3) . . . . no
C113 Fe2 C56 C61 -57.7(3) . . . . no
C112 Fe2 C56 C61 125.8(4) . . . . no
C57 Fe2 C60 C56 36.99(17) . . . . no
C57 Fe2 C56 C61 121.7(4) . . . . no
C112 Fe2 C59 C58 73.2(2) . . . . no
C58 Fe2 C56 C61 159.8(3) . . . . no
C59 Fe2 C56 C61 -156.7(3) . . . . no
C60 Fe2 C56 C61 -119.0(4) . . . . no
Se2 Fe2 C60 C56 -36.56(19) . . . . no
C60 Fe2 C57 C56 -37.00(17) . . . . no
C59 Fe2 C57 C56 -80.27(18) . . . . no
C6 C1 C2 C16 -1.4(5) . . . . no
C2 C1 C6 C8 -45.6(5) . . . . no
C5 C1 C6 C7 -44.5(4) . . . . no
C6 C1 C5 Fe1 125.2(3) . . . . no
C6 C1 C2 Fe1 -126.5(3) . . . . no
C6 C1 C2 C3 175.3(3) . . . . no
C5 C1 C2 C16 -177.1(3) . . . . no
C5 C1 C6 C8 129.5(3) . . . . no
C2 C1 C6 C7 140.5(3) . . . . no
C6 C1 C5 C4 -175.1(3) . . . . no
Fe1 C1 C6 C7 45.0(4) . . . . no
C2 C1 C5 C46 170.8(3) . . . . no
C2 C1 C5 Fe1 -59.0(2) . . . . no
C5 C1 C2 C3 -0.4(3) . . . . no
C5 C1 C2 Fe1 57.8(2) . . . . no
Fe1 C1 C5 C4 59.7(2) . . . . no
Fe1 C1 C6 C8 -141.1(3) . . . . no
C2 C1 C5 C4 0.8(3) . . . . no
Fe1 C1 C2 C3 -58.2(2) . . . . no
Fe1 C1 C5 C46 -130.3(3) . . . . no
Fe1 C1 C2 C16 125.2(3) . . . . no
C6 C1 C5 C46 -5.1(5) . . . . no
Fe1 C2 C16 C17 -138.8(3) . . . . no
C1 C2 C3 Fe1 59.9(2) . . . . no
C16 C2 C3 C26 4.6(5) . . . . no
C3 C2 C16 C17 -48.5(5) . . . . no
C3 C2 C16 C18 133.9(3) . . . . no
Fe1 C2 C16 C18 43.5(4) . . . . no
C16 C2 C3 C4 176.6(3) . . . . no
Fe1 C2 C3 C26 128.2(3) . . . . no
Fe1 C2 C3 C4 -59.9(2) . . . . no
C1 C2 C16 C17 127.5(3) . . . . no
C16 C2 C3 Fe1 -123.5(3) . . . . no
C1 C2 C3 C26 -172.0(3) . . . . no
C1 C2 C3 C4 0.0(3) . . . . no
C1 C2 C16 C18 -50.1(4) . . . . no
C4 C3 C26 C28 -42.2(4) . . . . no
Fe1 C3 C26 C27 47.1(4) . . . . no
C4 C3 C26 C27 139.0(3) . . . . no
Fe1 C3 C26 C28 -134.2(3) . . . . no
C2 C3 C26 C28 128.4(3) . . . . no
C26 C3 C4 C36 -1.8(5) . . . . no
C26 C3 C4 C5 172.6(3) . . . . no
C2 C3 C4 C5 0.5(3) . . . . no
C2 C3 C26 C27 -50.4(5) . . . . no
C2 C3 C4 C36 -173.9(3) . . . . no
C26 C3 C4 Fe1 -126.2(3) . . . . no
C2 C3 C4 Fe1 61.7(2) . . . . no
Fe1 C3 C4 C36 124.4(3) . . . . no
Fe1 C3 C4 C5 -61.2(2) . . . . no
C3 C4 C36 C38 -53.9(4) . . . . no
C5 C4 C36 C37 -49.6(4) . . . . no
Fe1 C4 C36 C37 -141.9(3) . . . . no
Fe1 C4 C5 C46 128.0(3) . . . . no
C3 C4 C5 Fe1 61.2(2) . . . . no
C36 C4 C5 C46 3.7(5) . . . . no
C36 C4 C5 C1 173.7(3) . . . . no
C5 C4 C36 C38 132.6(3) . . . . no
Fe1 C4 C5 C1 -62.0(2) . . . . no
C3 C4 C36 C37 124.0(3) . . . . no
C36 C4 C5 Fe1 -124.3(3) . . . . no
C3 C4 C5 C46 -170.8(3) . . . . no
Fe1 C4 C36 C38 40.3(4) . . . . no
C3 C4 C5 C1 -0.8(3) . . . . no
Fe1 C5 C46 C47 32.6(5) . . . . no
Fe1 C5 C46 C48 -151.3(3) . . . . no
C1 C5 C46 C48 -52.7(4) . . . . no
C1 C5 C46 C47 131.3(3) . . . . no
C4 C5 C46 C47 -60.5(4) . . . . no
C4 C5 C46 C48 115.6(4) . . . . no
C8 C6 C7 C9 -0.3(5) . . . . no
C1 C6 C8 C10 -173.8(3) . . . . no
C1 C6 C7 C9 173.9(3) . . . . no
C7 C6 C8 C10 0.4(5) . . . . no
C6 C7 C9 C11 0.2(5) . . . . no
C6 C8 C10 C11 -0.5(5) . . . . no
C7 C9 C11 C10 -0.3(5) . . . . no
C7 C9 C11 C12 -178.5(3) . . . . no
C8 C10 C11 C12 178.7(3) . . . . no
C8 C10 C11 C9 0.4(5) . . . . no
C10 C11 C12 C13 -94.8(4) . . . . no
C9 C11 C12 C13 83.4(4) . . . . no
C11 C12 C13 C14 -171.7(4) . . . . no
C12 C13 C14 C15 -175.3(4) . . . . no
C18 C16 C17 C19 -0.1(5) . . . . no
C2 C16 C17 C19 -177.8(3) . . . . no
C17 C16 C18 C20 1.5(5) . . . . no
C2 C16 C18 C20 179.2(3) . . . . no
C16 C17 C19 C21 -1.5(5) . . . . no
C16 C18 C20 C21 -1.3(5) . . . . no
C17 C19 C21 C22 -177.6(3) . . . . no
C17 C19 C21 C20 1.7(5) . . . . no
C18 C20 C21 C22 178.9(3) . . . . no
C18 C20 C21 C19 -0.3(5) . . . . no
C20 C21 C22 C23 101.8(4) . . . . no
C19 C21 C22 C23 -79.0(5) . . . . no
C21 C22 C23 C24 -66.3(5) . . . . no
C22 C23 C24 C25 -70.3(6) . . . . no
C28 C26 C27 C29 1.3(5) . . . . no
C3 C26 C28 C30 -179.9(3) . . . . no
C27 C26 C28 C30 -1.0(5) . . . . no
C3 C26 C27 C29 -179.9(3) . . . . no
C26 C27 C29 C31 0.4(6) . . . . no
C26 C28 C30 C31 -0.9(5) . . . . no
C27 C29 C31 C30 -2.2(6) . . . . no
C27 C29 C31 C32 178.2(4) . . . . no
C28 C30 C31 C32 -177.9(3) . . . . no
C28 C30 C31 C29 2.5(6) . . . . no
C30 C31 C32 C33 -102.8(5) . . . . no
C29 C31 C32 C33 76.8(5) . . . . no
C31 C32 C33 C34 177.6(5) . . . . no
C32 C33 C34 C35 166.0(7) . . . . no
C38 C36 C37 C39 0.5(4) . . . . no
C4 C36 C38 C40 178.0(3) . . . . no
C4 C36 C37 C39 -177.4(3) . . . . no
C37 C36 C38 C40 0.1(4) . . . . no
C36 C37 C39 C41 -0.2(5) . . . . no
C36 C38 C40 C41 -1.1(5) . . . . no
C37 C39 C41 C42 176.8(3) . . . . no
C37 C39 C41 C40 -0.8(4) . . . . no
C38 C40 C41 C42 -176.1(3) . . . . no
C38 C40 C41 C39 1.4(4) . . . . no
C39 C41 C42 C43 -73.3(4) . . . . no
C40 C41 C42 C43 104.2(4) . . . . no
C41 C42 C43 C44 -178.9(3) . . . . no
C42 C43 C44 C45 -173.5(3) . . . . no
C5 C46 C48 C50 -176.0(3) . . . . no
C48 C46 C47 C49 0.1(5) . . . . no
C47 C46 C48 C50 0.2(5) . . . . no
C5 C46 C47 C49 176.2(3) . . . . no
C46 C47 C49 C51 -0.1(6) . . . . no
C46 C48 C50 C51 -0.6(6) . . . . no
C47 C49 C51 C52 178.9(3) . . . . no
C47 C49 C51 C50 -0.2(6) . . . . no
C48 C50 C51 C49 0.6(6) . . . . no
C48 C50 C51 C52 -178.5(4) . . . . no
C49 C51 C52 C53 91.3(5) . . . . no
C50 C51 C52 C53 -89.7(5) . . . . no
C51 C52 C53 C54 -64.7(5) . . . . no
C52 C53 C54 C55 -161.4(5) . . . . no
C61 C56 C60 C101 4.6(5) . . . . no
Fe2 C56 C61 C63 -50.6(4) . . . . no
C57 C56 C60 C101 175.4(3) . . . . no
Fe2 C56 C61 C62 132.7(3) . . . . no
C61 C56 C60 C59 -169.1(3) . . . . no
C57 C56 C60 C59 1.7(3) . . . . no
Fe2 C56 C57 C58 -61.6(2) . . . . no
Fe2 C56 C57 C71 124.5(3) . . . . no
C60 C56 C57 Fe2 58.6(2) . . . . no
C57 C56 C61 C62 -130.8(3) . . . . no
C57 C56 C61 C63 46.0(5) . . . . no
C60 C56 C61 C62 38.2(4) . . . . no
C60 C56 C61 C63 -145.1(3) . . . . no
C57 C56 C60 Fe2 -58.6(2) . . . . no
Fe2 C56 C60 C101 -126.0(3) . . . . no
C61 C56 C57 C71 -6.4(5) . . . . no
C61 C56 C57 Fe2 -130.9(3) . . . . no
C60 C56 C57 C58 -3.0(3) . . . . no
C60 C56 C57 C71 -177.0(3) . . . . no
C61 C56 C57 C58 167.6(3) . . . . no
C61 C56 C60 Fe2 130.6(3) . . . . no
Fe2 C56 C60 C59 60.3(2) . . . . no
C71 C57 C58 C59 177.1(3) . . . . no
C58 C57 C71 C73 57.3(4) . . . . no
C71 C57 C58 C81 4.7(5) . . . . no
C71 C57 C58 Fe2 -123.6(3) . . . . no
Fe2 C57 C71 C73 -35.5(4) . . . . no
C56 C57 C71 C72 52.7(4) . . . . no
Fe2 C57 C71 C72 147.0(2) . . . . no
C58 C57 C71 C72 -120.2(3) . . . . no
C56 C57 C58 C81 -169.3(3) . . . . no
C56 C57 C58 Fe2 62.5(2) . . . . no
Fe2 C57 C58 C81 128.3(3) . . . . no
C56 C57 C58 C59 3.2(3) . . . . no
Fe2 C57 C58 C59 -59.3(2) . . . . no
C56 C57 C71 C73 -129.8(3) . . . . no
C81 C58 C59 Fe2 -127.7(3) . . . . no
C81 C58 C59 C60 170.3(3) . . . . no
C57 C58 C59 C60 -2.1(3) . . . . no
C57 C58 C59 C91 -172.7(3) . . . . no
C59 C58 C81 C82 -132.4(3) . . . . no
C59 C58 C81 C83 43.8(5) . . . . no
C81 C58 C59 C91 -0.3(5) . . . . no
Fe2 C58 C81 C82 133.8(3) . . . . no
Fe2 C58 C81 C83 -50.1(4) . . . . no
C57 C58 C81 C82 38.8(4) . . . . no
C57 C58 C81 C83 -145.1(3) . . . . no
C57 C58 C59 Fe2 59.9(2) . . . . no
Fe2 C58 C59 C60 -62.0(2) . . . . no
Fe2 C58 C59 C91 127.4(3) . . . . no
C58 C59 C60 C56 0.3(3) . . . . no
C58 C59 C60 Fe2 62.1(2) . . . . no
C91 C59 C60 C56 171.2(3) . . . . no
C58 C59 C60 C101 -173.4(3) . . . . no
C91 C59 C60 Fe2 -127.0(3) . . . . no
Fe2 C59 C91 C93 148.3(3) . . . . no
C58 C59 C91 C92 -134.1(4) . . . . no
C58 C59 C91 C93 51.4(4) . . . . no
C60 C59 C91 C92 56.8(5) . . . . no
C60 C59 C91 C93 -117.7(3) . . . . no
C91 C59 C60 C101 -2.5(5) . . . . no
Fe2 C59 C91 C92 -37.2(5) . . . . no
Fe2 C59 C60 C56 -61.8(2) . . . . no
Fe2 C59 C60 C101 124.5(3) . . . . no
C59 C60 C101 C103 -135.9(4) . . . . no
C56 C60 C101 C102 -123.2(3) . . . . no
C59 C60 C101 C102 49.5(4) . . . . no
Fe2 C60 C101 C102 141.7(3) . . . . no
C56 C60 C101 C103 51.4(5) . . . . no
Fe2 C60 C101 C103 -43.7(4) . . . . no
C56 C61 C63 C65 179.7(3) . . . . no
C63 C61 C62 C64 2.0(5) . . . . no
C56 C61 C62 C64 178.9(3) . . . . no
C62 C61 C63 C65 -3.5(5) . . . . no
C61 C62 C64 C66 1.3(5) . . . . no
C61 C63 C65 C66 1.9(5) . . . . no
C62 C64 C66 C65 -3.0(5) . . . . no
C62 C64 C66 C67 178.0(3) . . . . no
C63 C65 C66 C67 -179.5(3) . . . . no
C63 C65 C66 C64 1.4(5) . . . . no
C65 C66 C67 C68 -75.9(4) . . . . no
C64 C66 C67 C68 103.1(4) . . . . no
C66 C67 C68 C69 175.8(3) . . . . no
C67 C68 C69 C70 -178.0(4) . . . . no
C57 C71 C73 C75 -178.2(3) . . . . no
C72 C71 C73 C75 -0.7(5) . . . . no
C57 C71 C72 C74 176.6(3) . . . . no
C73 C71 C72 C74 -1.0(5) . . . . no
C71 C72 C74 C76 1.5(5) . . . . no
C71 C73 C75 C76 1.9(5) . . . . no
C72 C74 C76 C75 -0.3(6) . . . . no
C72 C74 C76 C77 179.9(3) . . . . no
C73 C75 C76 C77 178.4(3) . . . . no
C73 C75 C76 C74 -1.4(6) . . . . no
C74 C76 C77 C78 -75.4(5) . . . . no
C75 C76 C77 C78 104.9(4) . . . . no
C76 C77 C78 C79 172.4(3) . . . . no
C77 C78 C79 C80 58.4(5) . . . . no
C82 C81 C83 C85 -1.1(5) . . . . no
C58 C81 C83 C85 -177.4(3) . . . . no
C58 C81 C82 C84 178.2(3) . . . . no
C83 C81 C82 C84 1.8(5) . . . . no
C81 C82 C84 C86 -0.9(5) . . . . no
C81 C83 C85 C86 -0.4(5) . . . . no
C82 C84 C86 C85 -0.7(5) . . . . no
C82 C84 C86 C87 179.6(3) . . . . no
C83 C85 C86 C84 1.4(5) . . . . no
C83 C85 C86 C87 -178.9(3) . . . . no
C85 C86 C87 C88 -107.9(4) . . . . no
C84 C86 C87 C88 71.8(4) . . . . no
C86 C87 C88 C89 -166.9(4) . . . . no
C87 C88 C89 C90 63.1(6) . . . . no
C59 C91 C92 C94 -174.1(3) . . . . no
C93 C91 C92 C94 0.4(5) . . . . no
C92 C91 C93 C95 0.1(5) . . . . no
C59 C91 C93 C95 174.8(3) . . . . no
C91 C92 C94 C96 -1.2(6) . . . . no
C91 C93 C95 C96 0.2(5) . . . . no
C92 C94 C96 C95 1.5(6) . . . . no
C92 C94 C96 C97 178.6(4) . . . . no
C93 C95 C96 C97 -178.1(3) . . . . no
C93 C95 C96 C94 -0.9(6) . . . . no
C94 C96 C97 C98 -106.5(5) . . . . no
C95 C96 C97 C98 70.5(5) . . . . no
C96 C97 C98 C99 179.2(4) . . . . no
C97 C98 C99 C100 -79.2(6) . . . . no
C60 C101 C102 C104 174.4(3) . . . . no
C103 C101 C102 C104 -0.5(5) . . . . no
C60 C101 C103 C105 -175.4(3) . . . . no
C102 C101 C103 C105 -0.7(5) . . . . no
C101 C102 C104 C106 1.2(5) . . . . no
C101 C103 C105 C106 1.2(6) . . . . no
C102 C104 C106 C105 -0.7(5) . . . . no
C102 C104 C106 C107 178.8(3) . . . . no
C103 C105 C106 C104 -0.5(6) . . . . no
C103 C105 C106 C107 180.0(4) . . . . no
C104 C106 C107 C108 -147.4(4) . . . . no
C105 C106 C107 C108 32.1(6) . . . . no
C106 C107 C108 C109 176.4(3) . . . . no
C107 C108 C109 C110 -179.5(4) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C27 H27 Se2 0.9300 2.8900 3.647(4) 139.00 . yes
C35 H35B O1 0.9600 2.4500 3.327(11) 151.00 1_655 yes
C63 H63 Se2 0.9300 2.7300 3.413(3) 131.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

# start Validation Reply Form
_vrf_PLAT220_4                   
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        8.4 Ratio 
RESPONSE: Some n-butylgroups are disordered and had to be restrained which
causes large displacementparameters.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 996974'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C114 H130 Fe2 O4 Te), C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C229 H262 Cl2 Fe4 O8 Te2'
_chemical_formula_iupac          ?
_chemical_formula_weight         3691.90
_chemical_compound_source        'see text'

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'
Cl Cl 0.3639 0.7018 ' 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'
Te Te -0.1759 6.3531 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-y,z

_cell_length_a                   25.3317(2)
_cell_length_b                   27.1293(2)
_cell_length_c                   28.8386(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19818.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.2(3)
_cell_measurement_reflns_used    48993
_cell_measurement_theta_min      2.8337
_cell_measurement_theta_max      73.9983
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Black

_exptl_crystal_size_max          0.4302
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.2068
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             7768
_exptl_absorpt_coefficient_mu    5.261
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_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_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_T_max  0.461

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.2(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            107769
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_full        74.16
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             35108
# number of observed reflections (> n sig(I))
_reflns_number_gt                29000
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0835P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(3)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         35108
_refine_ls_number_parameters     2396
_refine_ls_number_restraints     574
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.069

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

Te1 Te Uani 1.10950(1) 0.77993(1) 0.68687(4) 1.000 0.0357(1) d . . .
Fe1 Fe Uani 1.01980(3) 0.82358(2) 0.70625(5) 1.000 0.0301(2) d . . .
Fe2 Fe Uani 1.19305(3) 0.80543(2) 0.73448(5) 1.000 0.0310(2) d . . .
O1 O Uani 1.05320(17) 0.90311(15) 0.64527(17) 1.000 0.0563(14) d . . .
O2 O Uani 1.07072(13) 0.87316(13) 0.78392(14) 1.000 0.0421(11) d . . .
O3 O Uani 1.16009(14) 0.90678(12) 0.71825(16) 1.000 0.0496(13) d . . .
O4 O Uani 1.13285(16) 0.78883(14) 0.81968(15) 1.000 0.0463(12) d . . .
C1 C Uani 0.94673(18) 0.81680(16) 0.74111(18) 1.000 0.0323(14) d . . .
C2 C Uani 0.97272(16) 0.76888(16) 0.74118(18) 1.000 0.0310(14) d . . .
C3 C Uani 0.97924(18) 0.75379(15) 0.69348(18) 1.000 0.0333(14) d . . .
C4 C Uani 0.95832(17) 0.79208(15) 0.66426(17) 1.000 0.0290(12) d . . .
C5 C Uani 0.93812(17) 0.83069(15) 0.69404(17) 1.000 0.0310(14) d . . .
C6 C Uani 0.92535(19) 0.84219(16) 0.78279(18) 1.000 0.0347(14) d . . .
C7 C Uani 0.8733(2) 0.85893(18) 0.7825(2) 1.000 0.0413(16) d . . .
C8 C Uani 0.9546(2) 0.8474(2) 0.82370(19) 1.000 0.0437(17) d . . .
C9 C Uani 0.8516(2) 0.8802(2) 0.8223(2) 1.000 0.0513(19) d . . .
C10 C Uani 0.9313(3) 0.8698(2) 0.8625(2) 1.000 0.0537(19) d . . .
C11 C Uani 0.8793(3) 0.8858(2) 0.8616(2) 1.000 0.060(2) d D B .
C12 C Uani 0.8553(3) 0.9091(3) 0.9044(3) 1.000 0.081(3) d D . .
C13 C Uani 0.8777(6) 0.9577(5) 0.9192(6) 0.600 0.090(5) d DUP B 1
C14 C Uani 0.8540(7) 0.9808(6) 0.9633(5) 0.600 0.093(5) d DUP B 1
C15 C Uani 0.8633(8) 1.0374(6) 0.9648(7) 0.600 0.126(5) d DUP B 1
C16 C Uani 0.98391(18) 0.73849(16) 0.78235(17) 1.000 0.0320(14) d . . .
C17 C Uani 0.9448(2) 0.73154(17) 0.81584(19) 1.000 0.0380(16) d . . .
C18 C Uani 1.0326(2) 0.71500(19) 0.7889(2) 1.000 0.0410(16) d . . .
C19 C Uani 0.9539(2) 0.70114(19) 0.85388(19) 1.000 0.0430(17) d . . .
C20 C Uani 1.0415(2) 0.6851(2) 0.8272(2) 1.000 0.0503(19) d . . .
C21 C Uani 1.0022(2) 0.6774(2) 0.86045(19) 1.000 0.0467(17) d D . .
C22 C Uani 1.0118(3) 0.6446(2) 0.9011(2) 1.000 0.062(2) d D . .
C23 C Uani 0.9849(6) 0.5983(5) 0.9016(5) 0.500 0.063(4) d DUP . 1
C23B C Uani 1.0133(6) 0.5877(4) 0.8859(5) 0.500 0.064(4) d DUP . 2
C24 C Uani 0.9967(8) 0.5686(6) 0.9443(6) 0.500 0.090(5) d DUP . 1
C24B C Uani 1.0262(7) 0.5496(5) 0.9229(6) 0.500 0.082(4) d DUP . 2
C25 C Uani 0.9694(8) 0.5242(6) 0.9441(7) 0.500 0.100(5) d DUP . 1
C25B C Uani 1.0820(9) 0.5528(11) 0.9353(11) 0.500 0.169(8) d DUP . 2
C26 C Uani 0.9979(2) 0.70575(16) 0.67613(19) 1.000 0.0420(18) d . . .
C27 C Uani 0.9819(2) 0.66227(17) 0.6991(2) 1.000 0.0447(18) d . . .
C28 C Uani 1.0269(2) 0.70088(18) 0.6363(2) 1.000 0.0420(16) d . . .
C29 C Uani 0.9964(2) 0.61607(19) 0.6824(3) 1.000 0.0557(18) d . . .
C30 C Uani 1.0420(2) 0.6545(2) 0.6201(2) 1.000 0.0517(19) d . . .
C31 C Uani 1.0279(2) 0.6120(2) 0.6427(3) 1.000 0.057(2) d . . .
C32 C Uani 1.0441(3) 0.5613(2) 0.6258(3) 1.000 0.077(3) d . . .
C33 C Uani 1.0004(3) 0.5330(2) 0.6015(3) 1.000 0.066(2) d . . .
C34 C Uani 1.0178(4) 0.4813(3) 0.5859(3) 1.000 0.083(3) d . . .
C35 C Uani 0.9739(4) 0.4549(3) 0.5595(3) 1.000 0.101(4) d . . .
C36 C Uani 0.94862(16) 0.78930(17) 0.61385(19) 1.000 0.0373(16) d DU . .
C37 C Uani 0.92465(18) 0.74663(19) 0.59610(19) 1.000 0.0427(17) d DU . .
C38 C Uani 0.9623(2) 0.8262(2) 0.5830(2) 1.000 0.0583(19) d DU . .
C39 C Uani 0.9143(2) 0.7417(2) 0.5498(2) 1.000 0.074(2) d DU . .
C40 C Uani 0.9516(3) 0.8209(3) 0.5364(3) 1.000 0.091(3) d DU . .
C41 C Uani 0.9280(3) 0.7786(3) 0.5173(3) 1.000 0.096(2) d DU . .
C42 C Uani 0.9200(4) 0.7732(4) 0.4693(3) 1.000 0.129(3) d DU . .
C43 C Uani 0.8710(5) 0.7641(5) 0.4481(3) 1.000 0.137(4) d DU . .
C44 C Uani 0.8725(5) 0.7597(4) 0.3995(3) 1.000 0.123(4) d DU . .
C45 C Uani 0.8925(6) 0.7168(5) 0.3784(5) 1.000 0.153(5) d DU . .
C46 C Uani 0.90603(17) 0.87243(16) 0.67730(17) 1.000 0.0313(14) d . . .
C47 C Uani 0.8610(2) 0.86164(17) 0.6507(2) 1.000 0.0413(16) d . . .
C48 C Uani 0.91627(18) 0.92175(15) 0.6869(2) 1.000 0.0367(14) d . . .
C49 C Uani 0.8282(2) 0.89858(18) 0.6353(2) 1.000 0.0453(16) d . . .
C50 C Uani 0.88288(19) 0.95827(16) 0.67157(18) 1.000 0.0380(16) d . . .
C51 C Uani 0.8377(2) 0.94739(17) 0.64529(19) 1.000 0.0410(16) d . . .
C52 C Uani 0.8013(2) 0.9879(2) 0.6283(2) 1.000 0.0503(19) d . . .
C53 C Uani 0.7442(3) 0.9825(3) 0.6447(3) 1.000 0.076(3) d . . .
C54 C Uani 0.7047(4) 1.0160(3) 0.6225(4) 0.700 0.067(3) d UP . 1
C55 C Uani 0.6497(6) 1.0016(6) 0.6317(6) 0.700 0.112(5) d UP . 1
C56 C Uani 1.24065(16) 0.74073(15) 0.73788(18) 1.000 0.0304(13) d . . .
C57 C Uani 1.26359(18) 0.78043(15) 0.76596(18) 1.000 0.0309(14) d . . .
C58 C Uani 1.27555(17) 0.82080(15) 0.73623(19) 1.000 0.0315(14) d . . .
C59 C Uani 1.25880(18) 0.80747(15) 0.6896(2) 1.000 0.0342(14) d . . .
C60 C Uani 1.24043(16) 0.75738(15) 0.69098(19) 1.000 0.0314(14) d . . .
C61 C Uani 1.23292(18) 0.68943(16) 0.75344(18) 1.000 0.0333(14) d . . .
C62 C Uani 1.26881(19) 0.65410(16) 0.7391(2) 1.000 0.0390(14) d . . .
C63 C Uani 1.1920(2) 0.6744(2) 0.7832(2) 1.000 0.0493(19) d . . .
C64 C Uani 1.2652(2) 0.60538(17) 0.7542(2) 1.000 0.0427(16) d . . .
C65 C Uani 1.1876(2) 0.6263(2) 0.7972(3) 1.000 0.056(2) d . . .
C66 C Uani 1.2245(2) 0.59047(18) 0.7839(2) 1.000 0.0483(18) d . . .
C67 C Uani 1.2226(3) 0.53801(19) 0.8028(3) 1.000 0.059(2) d . . .
C68 C Uani 1.2664(3) 0.5271(2) 0.8366(2) 1.000 0.058(2) d . . .
C69 C Uani 1.2645(3) 0.4737(2) 0.8553(3) 1.000 0.066(2) d . . .
C70 C Uani 1.3108(4) 0.4627(2) 0.8887(3) 1.000 0.089(4) d . . .
C71 C Uani 1.27497(18) 0.77774(16) 0.81645(18) 1.000 0.0337(14) d . . .
C72 C Uani 1.2584(2) 0.81342(18) 0.8473(2) 1.000 0.0420(16) d . . .
C73 C Uani 1.3071(2) 0.73952(19) 0.8330(2) 1.000 0.0430(16) d . . .
C74 C Uani 1.2718(2) 0.8108(2) 0.8937(2) 1.000 0.0533(17) d . . .
C75 C Uani 1.3213(3) 0.7378(2) 0.8787(2) 1.000 0.059(2) d . . .
C76 C Uani 1.3022(3) 0.7724(2) 0.9112(2) 1.000 0.059(2) d D . .
C77 C Uani 1.3164(3) 0.7698(4) 0.9601(3) 1.000 0.092(4) d D . .
C78 C Uani 1.3628(5) 0.7982(5) 0.9738(3) 1.000 0.130(4) d DU . .
C79 C Uani 1.3709(6) 0.7927(6) 1.0268(4) 1.000 0.143(3) d DU . .
C80 C Uani 1.4207(7) 0.8105(10) 1.0408(6) 0.600 0.149(4) d DUP . 1
C81 C Uani 1.30550(18) 0.86494(16) 0.75015(18) 1.000 0.0313(14) d . . .
C82 C Uani 1.35168(19) 0.85718(17) 0.77664(19) 1.000 0.0360(14) d . . .
C83 C Uani 1.29437(17) 0.91329(16) 0.7365(2) 1.000 0.0353(14) d . . .
C84 C Uani 1.38428(19) 0.89595(17) 0.7890(2) 1.000 0.0383(14) d . . .
C85 C Uani 1.32717(19) 0.95187(16) 0.74936(18) 1.000 0.0366(14) d . . .
C86 C Uani 1.37284(19) 0.94373(17) 0.77538(18) 1.000 0.0347(14) d . . .
C87 C Uani 1.4107(2) 0.98536(18) 0.7881(2) 1.000 0.0420(16) d . . .
C88 C Uani 1.4643(2) 0.97962(17) 0.7648(2) 1.000 0.0433(18) d . . .
C89 C Uani 1.5054(2) 1.0167(2) 0.7805(3) 1.000 0.0547(19) d . . .
C90 C Uani 1.5575(2) 1.0091(2) 0.7536(3) 1.000 0.082(3) d . . .
C91 C Uani 1.26844(18) 0.83732(16) 0.64685(18) 1.000 0.0323(14) d . . .
C92 C Uani 1.2290(2) 0.84527(19) 0.6140(2) 1.000 0.0433(17) d . . .
C93 C Uani 1.31857(19) 0.85558(16) 0.63835(19) 1.000 0.0350(14) d . . .
C94 C Uani 1.2406(2) 0.8703(2) 0.5737(2) 1.000 0.0510(17) d . . .
C95 C Uani 1.3303(2) 0.88064(17) 0.5976(2) 1.000 0.0413(16) d . . .
C96 C Uani 1.2919(2) 0.88841(18) 0.5646(2) 1.000 0.0450(16) d . . .
C97 C Uani 1.3045(3) 0.9153(2) 0.5203(2) 1.000 0.059(2) d . . .
C98 C Uani 1.3373(3) 0.8850(2) 0.4864(2) 1.000 0.0547(19) d . . .
C99 C Uani 1.3527(3) 0.9104(3) 0.4416(2) 1.000 0.073(3) d . . .
C100 C Uani 1.3837(4) 0.8818(4) 0.4100(3) 1.000 0.108(4) d . . .
C101 C Uani 1.22852(18) 0.72496(17) 0.65061(19) 1.000 0.0353(14) d . . .
C102 C Uani 1.2570(2) 0.72822(17) 0.61009(19) 1.000 0.0390(16) d . . .
C103 C Uani 1.18970(19) 0.68810(18) 0.6534(2) 1.000 0.0383(14) d . . .
C104 C Uani 1.2468(3) 0.6968(2) 0.5730(2) 1.000 0.0487(19) d . . .
C105 C Uani 1.1813(2) 0.65560(18) 0.6172(2) 1.000 0.0437(16) d . . .
C106 C Uani 1.2085(2) 0.66041(19) 0.5760(2) 1.000 0.0473(16) d D . .
C107 C Uani 1.1979(3) 0.6254(2) 0.5358(2) 1.000 0.067(2) d D . .
C108 C Uani 1.2357(4) 0.5839(3) 0.5301(3) 1.000 0.099(3) d DU . .
C109 C Uani 1.2257(6) 0.5470(5) 0.4915(5) 0.600 0.070(4) d DUP . 1
C110 C Uani 1.2690(6) 0.5074(5) 0.4867(5) 0.600 0.097(4) d DUP . 1
C221 C Uani 1.0411(2) 0.87095(18) 0.6685(2) 1.000 0.0430(16) d . . .
C222 C Uani 1.05131(18) 0.85250(16) 0.75319(19) 1.000 0.0353(14) d . . .
C223 C Uani 1.17272(18) 0.86664(17) 0.7249(2) 1.000 0.0383(14) d . . .
C224 C Uani 1.1544(2) 0.79560(18) 0.7856(2) 1.000 0.0410(16) d . . .
C14B C Uani 0.8385(10) 0.9950(7) 0.9447(7) 0.400 0.082(5) d DUP B 2
C15B C Uani 0.8328(15) 1.0511(8) 0.9316(13) 0.400 0.155(9) d DUP B 2
C54B C Uani 0.7102(13) 0.9554(13) 0.6302(12) 0.300 0.100(7) d UP . 2
C55B C Uani 0.6539(12) 0.9657(12) 0.6585(12) 0.300 0.096(7) d UP . 2
C80B C Uani 1.3954(14) 0.8360(9) 1.0449(7) 0.400 0.144(4) d DUP . 2
C10A C Uani 1.2042(9) 0.5424(7) 0.5035(8) 0.400 0.076(6) d DUP . 2
C10B C Uani 1.1568(10) 0.5105(11) 0.5076(11) 0.400 0.133(8) d DUP . 2
C13B C Uani 0.8581(8) 0.9661(4) 0.9016(6) 0.400 0.056(4) d DUP B 2
Te2 Te Uani 0.61223(1) 0.72389(1) 0.73239(4) 1.000 0.0416(1) d . . .
Fe3 Fe Uani 0.52832(3) 0.69722(2) 0.68588(5) 1.000 0.0333(2) d . . .
Fe4 Fe Uani 0.70125(3) 0.67820(2) 0.71490(5) 1.000 0.0313(2) d . . .
O5 O Uani 0.56242(14) 0.59575(12) 0.69954(16) 1.000 0.0495(13) d . . .
O6 O Uani 0.58665(15) 0.71480(16) 0.60079(16) 1.000 0.0533(14) d . . .
O7 O Uani 0.66347(16) 0.59823(15) 0.77402(17) 1.000 0.0600(14) d . . .
O8 O Uani 0.65275(14) 0.63195(13) 0.63488(15) 1.000 0.0440(11) d . . .
C15C C Uani 0.5219(5) 1.0394(4) 0.5437(4) 0.500 0.059(4) d P . 2
C21A C Uani 0.8304(9) 0.6736(7) 0.9708(7) 0.500 0.110(6) d DUP . 2
C21B C Uani 0.8538(6) 0.6634(6) 1.0161(5) 0.500 0.081(4) d DUP . 2
C21C C Uani 0.9033(7) 0.6313(7) 1.0230(8) 0.500 0.105(5) d DUP . 2
C111 C Uani 0.46177(15) 0.69464(16) 0.7319(2) 1.000 0.0332(13) d . . .
C112 C Uani 0.44689(17) 0.68142(15) 0.6851(2) 1.000 0.0353(14) d . . .
C113 C Uani 0.45752(16) 0.72224(16) 0.65541(19) 1.000 0.0330(14) d . . .
C114 C Uani 0.48014(17) 0.76101(16) 0.6836(2) 1.000 0.0360(14) d . . .
C115 C Uani 0.48076(19) 0.74459(16) 0.7314(2) 1.000 0.0380(14) d . . .
C116 C Uani 0.45482(19) 0.66437(17) 0.77368(19) 1.000 0.0380(14) d . . .
C117 C Uani 0.4957(2) 0.6557(2) 0.8054(2) 1.000 0.0483(17) d . . .
C118 C Uani 0.4038(2) 0.64660(18) 0.7847(2) 1.000 0.0417(16) d . . .
C119 C Uani 0.4848(3) 0.6306(2) 0.8465(2) 1.000 0.053(2) d . . .
C120 C Uani 0.3953(2) 0.62232(19) 0.8252(2) 1.000 0.0467(16) d . . .
C121 C Uani 0.4356(3) 0.61359(19) 0.8573(2) 1.000 0.053(2) d . . .
C122 C Uani 0.4258(3) 0.5853(2) 0.9019(2) 1.000 0.070(3) d . . .
C123 C Uani 0.4021(4) 0.6143(4) 0.9384(3) 1.000 0.101(3) d U . .
C124 C Uani 0.4325(4) 0.6588(4) 0.9569(3) 1.000 0.096(4) d . . .
C125 C Uani 0.4789(6) 0.6450(7) 0.9843(5) 1.000 0.182(9) d . . .
C126 C Uani 0.41626(19) 0.63739(17) 0.67090(19) 1.000 0.0367(14) d . . .
C127 C Uani 0.3705(2) 0.64438(18) 0.6448(2) 1.000 0.0390(16) d . . .
C128 C Uani 0.42852(18) 0.58942(16) 0.6847(2) 1.000 0.0380(14) d . . .
C129 C Uani 0.3383(2) 0.60524(18) 0.6325(2) 1.000 0.0410(14) d . . .
C130 C Uani 0.39609(19) 0.54990(17) 0.67163(18) 1.000 0.0383(14) d . . .
C131 C Uani 0.3503(2) 0.55701(18) 0.6456(2) 1.000 0.0417(14) d . . .
C132 C Uani 0.3144(2) 0.51490(19) 0.6313(2) 1.000 0.0467(16) d . . .
C133 C Uani 0.2598(2) 0.51905(18) 0.6522(2) 1.000 0.0467(18) d . . .
C134 C Uani 0.2198(2) 0.4810(2) 0.6351(3) 1.000 0.057(2) d . . .
C135 C Uani 0.1666(3) 0.4866(3) 0.6596(4) 1.000 0.094(4) d . . .
C136 C Uani 0.44465(19) 0.72615(16) 0.60631(18) 1.000 0.0337(14) d . . .
C137 C Uani 0.4115(2) 0.76421(18) 0.5910(2) 1.000 0.0410(16) d . . .
C138 C Uani 0.4602(2) 0.69089(18) 0.5732(2) 1.000 0.0423(16) d . . .
C139 C Uani 0.3948(2) 0.76660(19) 0.5456(2) 1.000 0.0477(16) d . . .
C140 C Uani 0.4427(2) 0.6934(2) 0.5282(2) 1.000 0.0500(17) d . . .
C141 C Uani 0.4088(2) 0.7311(2) 0.5131(2) 1.000 0.0490(17) d . . .
C142 C Uani 0.3857(3) 0.7309(3) 0.4642(3) 1.000 0.070(3) d . . .
C143 C Uani 0.3423(3) 0.6905(4) 0.4582(3) 1.000 0.080(3) d . . .
C144 C Uani 0.3174(3) 0.6880(3) 0.4115(3) 1.000 0.075(3) d . . .
C145 C Uani 0.2750(4) 0.6503(4) 0.4110(4) 1.000 0.101(4) d . . .
C146 C Uani 0.48953(19) 0.81242(17) 0.66785(19) 1.000 0.0367(14) d . . .
C147 C Uani 0.5305(2) 0.82727(19) 0.6395(2) 1.000 0.0490(19) d . . .
C148 C Uani 0.45373(18) 0.84857(17) 0.6820(2) 1.000 0.0387(14) d . . .
C149 C Uani 0.5338(2) 0.8759(2) 0.6245(2) 1.000 0.0520(19) d . . .
C150 C Uani 0.4573(2) 0.89641(18) 0.6669(2) 1.000 0.0420(16) d . . .
C151 C Uani 0.4974(2) 0.91088(18) 0.6377(2) 1.000 0.0420(16) d . . .
C152 C Uani 0.5006(2) 0.96337(18) 0.6201(2) 1.000 0.0477(18) d . . .
C153 C Uani 0.4613(3) 0.9747(2) 0.5816(2) 1.000 0.054(2) d . . .
C154 C Uani 0.4649(3) 1.0272(2) 0.5632(3) 1.000 0.064(2) d . . .
C155 C Uani 0.4142(6) 1.0418(5) 0.5364(5) 0.500 0.065(4) d P . 1
C156 C Uani 0.49185(19) 0.77608(18) 0.7718(2) 1.000 0.0383(14) d . . .
C157 C Uani 0.5301(2) 0.81382(19) 0.7704(2) 1.000 0.0463(17) d . . .
C158 C Uani 0.4607(3) 0.7716(2) 0.8118(2) 1.000 0.0493(17) d . . .
C159 C Uani 0.5367(3) 0.8449(2) 0.8089(2) 1.000 0.055(2) d . . .
C160 C Uani 0.4685(3) 0.8035(2) 0.8494(2) 1.000 0.062(2) d . . .
C161 C Uani 0.5068(3) 0.8403(2) 0.8481(2) 1.000 0.061(2) d D . .
C162 C Uani 0.5132(5) 0.8730(3) 0.8897(3) 1.000 0.100(4) d D . .
C163 C Uani 0.5149(4) 0.9240(3) 0.8829(3) 1.000 0.095(3) d DU . .
C164 C Uani 0.5245(5) 0.9546(4) 0.9240(3) 1.000 0.107(3) d DU . .
C165 C Uani 0.5291(5) 1.0077(4) 0.9199(4) 1.000 0.139(4) d DU . .
C166 C Uani 0.74242(16) 0.74688(14) 0.72988(19) 1.000 0.0306(13) d . . .
C167 C Uani 0.75002(16) 0.73219(14) 0.68225(19) 1.000 0.0323(13) d . . .
C168 C Uani 0.77621(16) 0.68460(15) 0.6833(2) 1.000 0.0320(13) d . . .
C169 C Uani 0.78193(16) 0.66978(14) 0.73061(19) 1.000 0.0309(13) d . . .
C170 C Uani 0.76053(18) 0.70858(15) 0.75923(18) 1.000 0.0327(14) d . . .
C171 C Uani 0.72465(17) 0.79628(16) 0.74617(18) 1.000 0.0320(14) d . . .
C172 C Uani 0.7420(2) 0.83842(17) 0.7240(2) 1.000 0.0427(16) d . . .
C173 C Uani 0.69355(19) 0.80118(19) 0.7860(2) 1.000 0.0397(14) d . . .
C174 C Uani 0.7287(3) 0.88454(19) 0.7406(2) 1.000 0.055(2) d . . .
C175 C Uani 0.6812(2) 0.8483(2) 0.8028(2) 1.000 0.0477(19) d . . .
C176 C Uani 0.6973(3) 0.8904(2) 0.7796(2) 1.000 0.056(2) d . . .
C177 C Uani 0.6839(3) 0.9419(2) 0.7970(3) 1.000 0.069(2) d D . .
C178 C Uani 0.7254(4) 0.9658(3) 0.8246(3) 1.000 0.086(3) d D . .
C179 C Uani 0.7173(5) 1.0210(4) 0.8370(4) 0.650 0.066(4) d DP . 1
C180 C Uani 0.7590(5) 1.0437(4) 0.8649(4) 0.650 0.082(5) d DP . 1
C181 C Uani 0.7406(2) 0.76203(17) 0.64011(19) 1.000 0.0383(16) d . . .
C182 C Uani 0.6934(3) 0.7869(2) 0.6323(3) 1.000 0.0550(19) d . . .
C183 C Uani 0.7803(3) 0.76643(19) 0.6074(2) 1.000 0.0473(19) d . . .
C184 C Uani 0.6869(3) 0.8157(3) 0.5930(3) 1.000 0.071(3) d . . .
C185 C Uani 0.7724(3) 0.7949(2) 0.5672(2) 1.000 0.067(2) d . . .
C186 C Uani 0.7248(4) 0.8201(2) 0.5595(3) 1.000 0.075(3) d DU . .
C187 C Uani 0.7129(5) 0.8500(4) 0.5170(3) 1.000 0.116(3) d DU . .
C188 C Uani 0.7592(5) 0.8694(5) 0.4928(4) 1.000 0.135(3) d DU . .
C189 C Uani 0.7858(7) 0.9065(6) 0.5138(6) 0.650 0.122(3) d DUP . 1
C190 C Uani 0.8214(7) 0.9326(7) 0.4809(7) 0.650 0.133(3) d DUP . 1
C191 C Uani 0.79886(18) 0.65775(16) 0.64288(18) 1.000 0.0323(14) d . . .
C192 C Uani 0.7721(2) 0.65198(19) 0.6007(2) 1.000 0.0427(17) d . . .
C193 C Uani 0.8511(2) 0.64109(18) 0.6450(2) 1.000 0.0403(16) d . . .
C194 C Uani 0.7969(2) 0.6301(2) 0.5630(2) 1.000 0.0520(17) d . . .
C195 C Uani 0.8756(2) 0.6205(2) 0.6072(2) 1.000 0.0467(19) d . . .
C196 C Uani 0.8491(2) 0.6140(2) 0.5654(2) 1.000 0.0520(17) d . . .
C197 C Uani 0.8790(4) 0.5915(4) 0.5248(3) 1.000 0.092(3) d D . .
C198 C Uani 0.8607(5) 0.5980(5) 0.4765(3) 1.000 0.124(4) d DU . .
C199 C Uani 0.8973(6) 0.5717(7) 0.4432(4) 0.800 0.133(3) d DUP . 1
C200 C Uani 0.8766(5) 0.5739(5) 0.3941(4) 1.000 0.141(4) d DU . .
C201 C Uani 0.81277(18) 0.62703(16) 0.74809(18) 1.000 0.0320(14) d . . .
C202 C Uani 0.80380(17) 0.57841(15) 0.7343(2) 1.000 0.0343(14) d . . .
C203 C Uani 0.85575(19) 0.63659(17) 0.77655(19) 1.000 0.0367(14) d . . .
C204 C Uani 0.83830(18) 0.54103(16) 0.74885(18) 1.000 0.0363(14) d . . .
C205 C Uani 0.8888(2) 0.59930(18) 0.7905(2) 1.000 0.0433(16) d . . .
C206 C Uani 0.88068(18) 0.55028(16) 0.77585(19) 1.000 0.0367(14) d . . .
C207 C Uani 0.9192(2) 0.51071(18) 0.7909(2) 1.000 0.0463(18) d . . .
C208 C Uani 0.9742(2) 0.51934(18) 0.7721(2) 1.000 0.0467(18) d . . .
C209 C Uani 1.0173(2) 0.4856(2) 0.7919(3) 1.000 0.059(2) d . . .
C210 C Uani 1.0718(2) 0.4989(3) 0.7772(4) 1.000 0.087(3) d . . .
C211 C Uani 0.76689(17) 0.71053(16) 0.81089(18) 1.000 0.0310(14) d . . .
C212 C Uani 0.7484(2) 0.67329(19) 0.8400(2) 1.000 0.0437(17) d . . .
C213 C Uani 0.7946(2) 0.74953(17) 0.83100(19) 1.000 0.0393(16) d . . .
C214 C Uani 0.7565(3) 0.6757(2) 0.8873(2) 1.000 0.0557(19) d . . .
C215 C Uani 0.8033(2) 0.7510(2) 0.8784(2) 1.000 0.0527(19) d . . .
C216 C Uani 0.7825(3) 0.7145(2) 0.9074(2) 1.000 0.0573(19) d DU . .
C217 C Uani 0.7914(4) 0.7163(3) 0.9601(3) 1.000 0.087(3) d DU . .
C218 C Uani 0.8418(6) 0.7139(6) 0.9815(6) 0.500 0.096(4) d DUP . 1
C219 C Uani 0.8622(7) 0.6632(6) 0.9713(5) 0.500 0.076(4) d DUP . 1
C220 C Uani 0.8435(17) 0.6185(11) 1.0001(15) 0.500 0.243(12) d DUP . 1
C225 C Uani 0.54997(18) 0.63629(17) 0.6940(2) 1.000 0.0387(14) d . . .
C226 C Uani 0.56469(18) 0.70714(18) 0.6349(2) 1.000 0.0413(16) d . . .
C227 C Uani 0.6779(2) 0.63124(19) 0.7507(2) 1.000 0.0423(17) d . . .
C228 C Uani 0.67078(18) 0.65097(16) 0.6665(2) 1.000 0.0367(14) d . . .
C17B C Uani 0.6979(12) 1.0516(7) 0.8270(9) 0.350 0.098(12) d DP . 2
C18A C Uani 0.7766(11) 0.9073(10) 0.4643(11) 0.350 0.125(3) d DUP . 2
C17A C Uani 0.6981(14) 1.0074(7) 0.8550(8) 0.350 0.094(12) d DP . 2
C19B C Uani 0.862(3) 0.5556(9) 0.4422(7) 0.200 0.132(4) d DUP . 2
C18B C Uani 0.8245(11) 0.9033(13) 0.4366(11) 0.350 0.130(4) d DUP . 2
Cl1 Cl Uani 0.9565(3) 0.8654(2) 1.0026(2) 0.600 0.1377(11) d DUP . 1
Cl2 Cl Uani 0.9521(3) 0.7724(2) 0.9610(2) 0.600 0.1377(11) d DUP . 1
C229 C Uani 0.9148(7) 0.8089(4) 1.0058(6) 0.600 0.115(4) d DUP . 1
Cl3 Cl Uani 1.0016(4) 0.8626(3) 0.9964(3) 0.400 0.1377(11) d DUP . 2
Cl4 Cl Uani 0.9791(4) 0.7747(3) 0.9503(3) 0.400 0.1377(11) d DUP . 2
C230 C Uani 0.9687(5) 0.8021(4) 1.0094(4) 0.400 0.044(3) d DUP . 2
H10E H Uiso 1.19770 0.64440 0.50730 1.000 0.0810 c R . .
H10F H Uiso 1.22280 0.56470 0.46240 0.600 0.0840 c RP . 1
H10G H Uiso 1.19220 0.53080 0.49710 0.600 0.0840 c RP . 1
H11A H Uiso 1.26030 0.48560 0.46160 0.600 0.1460 c RP . 1
H10B H Uiso 1.36450 0.85260 0.40160 1.000 0.1630 c R . .
H10C H Uiso 1.41630 0.87260 0.42460 1.000 0.1630 c R . .
H10D H Uiso 1.16280 0.61160 0.53970 1.000 0.0810 c R . .
H7 H Uiso 0.85300 0.85590 0.75580 1.000 0.0500 c R . .
H8 H Uiso 0.98930 0.83610 0.82520 1.000 0.0520 c R . .
H9 H Uiso 0.81670 0.89090 0.82150 1.000 0.0620 c R . .
H10 H Uiso 0.95110 0.87410 0.88930 1.000 0.0640 c R . .
H10A H Uiso 1.39100 0.90080 0.38280 1.000 0.1630 c R . .
H15C H Uiso 0.90050 1.04410 0.96400 0.600 0.1900 c RP B 1
H17 H Uiso 0.91250 0.74740 0.81270 1.000 0.0450 c R . .
H18 H Uiso 1.05940 0.71950 0.76730 1.000 0.0490 c R . .
H19 H Uiso 0.92710 0.69650 0.87550 1.000 0.0520 c R . .
H20 H Uiso 1.07420 0.66990 0.83080 1.000 0.0600 c R . .
H23A H Uiso 0.99500 0.57950 0.87450 0.500 0.0760 c RP . 1
H23B H Uiso 0.94710 0.60410 0.89990 0.500 0.0760 c RP . 1
H23C H Uiso 0.97910 0.57950 0.87290 0.500 0.0770 c RP . 2
H23D H Uiso 1.03900 0.58430 0.86120 0.500 0.0770 c RP . 2
H24A H Uiso 1.03430 0.56200 0.94580 0.500 0.1080 c RP . 1
H24B H Uiso 0.98700 0.58730 0.97160 0.500 0.1080 c RP . 1
H24C H Uiso 1.00460 0.55540 0.95020 0.500 0.0980 c RP . 2
H24D H Uiso 1.01830 0.51680 0.91140 0.500 0.0980 c RP . 2
H25A H Uiso 0.97610 0.50680 0.97240 0.500 0.1500 c RP . 1
H25B H Uiso 0.98080 0.50460 0.91820 0.500 0.1500 c RP . 1
H25C H Uiso 0.93220 0.53060 0.94130 0.500 0.1500 c RP . 1
H25D H Uiso 1.08950 0.53010 0.96000 0.500 0.2530 c RP . 2
H25E H Uiso 1.09000 0.58580 0.94530 0.500 0.2530 c RP . 2
H25F H Uiso 1.10320 0.54480 0.90880 0.500 0.2530 c RP . 2
H27 H Uiso 0.96140 0.66450 0.72580 1.000 0.0540 c R . .
H28 H Uiso 1.03660 0.72890 0.61990 1.000 0.0500 c R . .
H29 H Uiso 0.98510 0.58780 0.69770 1.000 0.0670 c R . .
H30 H Uiso 1.06210 0.65240 0.59320 1.000 0.0620 c R . .
H30A H Uiso 0.81780 0.91340 0.89900 0.600 0.0970 c RP A 1
H30B H Uiso 0.85910 0.88610 0.93000 0.600 0.0970 c RP A 1
H30E H Uiso 0.73320 0.94880 0.63940 0.700 0.0910 c RP . 1
H30F H Uiso 0.74340 0.98820 0.67790 0.700 0.0910 c RP . 1
H30I H Uiso 1.34340 0.81070 1.04290 0.600 0.1720 c RP . 1
H30J H Uiso 1.36780 0.75820 1.03520 0.600 0.1720 c RP . 1
H30M H Uiso 1.23690 0.56580 0.55910 0.600 0.1190 c RP . 1
H30N H Uiso 1.27060 0.59790 0.52530 0.600 0.1190 c RP . 1
H32A H Uiso 1.07350 0.56480 0.60460 1.000 0.0930 c R . .
H32B H Uiso 1.05620 0.54210 0.65210 1.000 0.0930 c R . .
H32W H Uiso 1.04940 0.63810 0.90280 0.500 0.0740 c RP . 1
H32X H Uiso 1.00210 0.66250 0.92890 0.500 0.0740 c RP . 1
H32Y H Uiso 0.98410 0.64940 0.92380 0.500 0.0740 d RP . 2
H32Z H Uiso 1.04520 0.65330 0.91540 0.500 0.0740 d RP . 2
H33A H Uiso 0.98890 0.55150 0.57460 1.000 0.0790 c R . .
H33B H Uiso 0.97060 0.52980 0.62240 1.000 0.0790 c R . .
H34A H Uiso 1.04870 0.48410 0.56620 1.000 0.0990 c R . .
H34B H Uiso 1.02760 0.46200 0.61290 1.000 0.0990 c R . .
H35A H Uiso 0.98530 0.42220 0.55160 1.000 0.1520 c R . .
H35B H Uiso 0.96580 0.47280 0.53170 1.000 0.1520 c R . .
H35C H Uiso 0.94300 0.45300 0.57870 1.000 0.1520 c R . .
H37 H Uiso 0.91570 0.72120 0.61620 1.000 0.0510 c R . .
H38 H Uiso 0.97870 0.85460 0.59370 1.000 0.0700 c R . .
H39 H Uiso 0.89760 0.71320 0.53930 1.000 0.0880 c R . .
H40 H Uiso 0.96050 0.84660 0.51660 1.000 0.1090 c R . .
H42A H Uiso 0.93350 0.80310 0.45510 1.000 0.1550 c R . .
H42B H Uiso 0.94320 0.74680 0.45940 1.000 0.1550 c R . .
H43A H Uiso 0.84700 0.79060 0.45610 1.000 0.1650 c R . .
H43B H Uiso 0.85650 0.73390 0.46090 1.000 0.1650 c R . .
H44A H Uiso 0.83670 0.76410 0.38830 1.000 0.1480 c R . .
H44B H Uiso 0.89300 0.78720 0.38780 1.000 0.1480 c R . .
H45A H Uiso 0.88960 0.71970 0.34530 1.000 0.2300 c R . .
H45B H Uiso 0.87260 0.68870 0.38880 1.000 0.2300 c R . .
H45C H Uiso 0.92890 0.71270 0.38680 1.000 0.2300 c R . .
H47 H Uiso 0.85330 0.82900 0.64330 1.000 0.0500 c R . .
H48 H Uiso 0.94610 0.93020 0.70390 1.000 0.0440 c R . .
H49 H Uiso 0.79880 0.89030 0.61770 1.000 0.0540 c R . .
H50 H Uiso 0.89040 0.99090 0.67880 1.000 0.0460 c R . .
H52A H Uiso 0.80180 0.98810 0.59460 1.000 0.0610 c R . .
H52B H Uiso 0.81490 1.01940 0.63880 1.000 0.0610 c R . .
H54A H Uiso 0.71030 1.04930 0.63370 0.700 0.0800 c RP . 1
H54B H Uiso 0.71060 1.01610 0.58920 0.700 0.0800 c RP . 1
H55A H Uiso 0.62630 1.02390 0.61600 0.700 0.1680 c RP . 1
H55B H Uiso 0.64310 1.00300 0.66450 0.700 0.1680 c RP . 1
H55C H Uiso 0.64380 0.96870 0.62070 0.700 0.1680 c RP . 1
H62 H Uiso 1.29590 0.66300 0.71890 1.000 0.0470 c R . .
H63 H Uiso 1.16750 0.69750 0.79360 1.000 0.0590 c R . .
H64 H Uiso 1.29010 0.58250 0.74440 1.000 0.0520 c R . .
H65 H Uiso 1.15940 0.61720 0.81590 1.000 0.0680 c R . .
H67A H Uiso 1.18890 0.53280 0.81800 1.000 0.0710 c R . .
H67B H Uiso 1.22480 0.51500 0.77710 1.000 0.0710 c R . .
H68A H Uiso 1.26400 0.54980 0.86250 1.000 0.0700 c R . .
H68B H Uiso 1.30010 0.53250 0.82150 1.000 0.0700 c R . .
H69A H Uiso 1.26590 0.45090 0.82940 1.000 0.0790 c R . .
H69B H Uiso 1.23140 0.46850 0.87140 1.000 0.0790 c R . .
H70A H Uiso 1.30790 0.42950 0.89990 1.000 0.1330 c R . .
H70B H Uiso 1.30950 0.48520 0.91440 1.000 0.1330 c R . .
H70C H Uiso 1.34360 0.46670 0.87260 1.000 0.1330 c R . .
H72 H Uiso 1.23790 0.83960 0.83680 1.000 0.0500 c R . .
H73 H Uiso 1.31890 0.71520 0.81280 1.000 0.0520 c R . .
H74 H Uiso 1.26020 0.83530 0.91380 1.000 0.0640 c R . .
H75 H Uiso 1.34420 0.71320 0.88860 1.000 0.0710 c R . .
H77A H Uiso 1.28650 0.78120 0.97830 1.000 0.1100 c R . .
H77B H Uiso 1.32240 0.73560 0.96820 1.000 0.1100 c R . .
H78A H Uiso 1.35780 0.83260 0.96590 1.000 0.1560 c R . .
H78B H Uiso 1.39360 0.78610 0.95740 1.000 0.1560 c R . .
H80A H Uiso 1.42570 0.80380 1.07320 0.600 0.2240 c RP . 1
H80B H Uiso 1.42230 0.84540 1.03560 0.600 0.2240 c RP . 1
H80C H Uiso 1.44790 0.79450 1.02330 0.600 0.2240 c RP . 1
H82 H Uiso 1.36030 0.82540 0.78600 1.000 0.0430 c R . .
H83 H Uiso 1.26460 0.91970 0.71860 1.000 0.0420 c R . .
H84 H Uiso 1.41430 0.88980 0.80670 1.000 0.0460 c R . .
H85 H Uiso 1.31860 0.98380 0.74050 1.000 0.0440 c R . .
H87A H Uiso 1.39520 1.01660 0.77900 1.000 0.0510 c R . .
H87B H Uiso 1.41550 0.98590 0.82150 1.000 0.0510 c R . .
H88A H Uiso 1.47750 0.94670 0.77090 1.000 0.0520 c R . .
H88B H Uiso 1.45960 0.98280 0.73150 1.000 0.0520 c R . .
H89A H Uiso 1.51180 1.01290 0.81340 1.000 0.0660 c R . .
H89B H Uiso 1.49250 1.04990 0.77520 1.000 0.0660 c R . .
H90A H Uiso 1.58310 1.03280 0.76380 1.000 0.1230 c R . .
H90B H Uiso 1.55130 1.01330 0.72100 1.000 0.1230 c R . .
H90C H Uiso 1.57060 0.97640 0.75920 1.000 0.1230 c R . .
H92 H Uiso 1.19490 0.83370 0.61930 1.000 0.0520 c R . .
H93 H Uiso 1.34490 0.85100 0.66040 1.000 0.0420 c R . .
H94 H Uiso 1.21400 0.87540 0.55200 1.000 0.0610 c R . .
H95 H Uiso 1.36430 0.89230 0.59260 1.000 0.0490 c R . .
H97A H Uiso 1.32370 0.94520 0.52780 1.000 0.0710 c R . .
H97B H Uiso 1.27180 0.92480 0.50540 1.000 0.0710 c R . .
H98A H Uiso 1.36930 0.87450 0.50200 1.000 0.0650 c R . .
H98B H Uiso 1.31750 0.85550 0.47860 1.000 0.0650 c R . .
H99A H Uiso 1.32070 0.92070 0.42580 1.000 0.0880 c R . .
H99B H Uiso 1.37230 0.94000 0.44930 1.000 0.0880 c R . .
H102 H Uiso 1.28340 0.75180 0.60740 1.000 0.0460 c R . .
H103 H Uiso 1.16930 0.68550 0.68010 1.000 0.0460 c R . .
H104 H Uiso 1.26610 0.70020 0.54580 1.000 0.0590 c R . .
H105 H Uiso 1.15700 0.63020 0.62070 1.000 0.0520 c R . .
H11B H Uiso 1.27130 0.48890 0.51500 0.600 0.1460 c RP . 1
H11C H Uiso 1.30230 0.52300 0.48060 0.600 0.1460 c RP . 1
H13A H Uiso 0.87320 0.98090 0.89390 0.600 0.1080 c RP B 1
H13B H Uiso 0.91530 0.95360 0.92400 0.600 0.1080 c RP B 1
H14A H Uiso 0.87000 0.96570 0.99030 0.600 0.1110 c RP B 1
H14B H Uiso 0.81640 0.97410 0.96420 0.600 0.1110 c RP B 1
H15A H Uiso 0.84860 1.05060 0.99290 0.600 0.1900 c RP B 1
H15B H Uiso 0.84660 1.05260 0.93850 0.600 0.1900 c RP B 1
H10H H Uiso 1.19830 0.55790 0.47370 0.400 0.0910 c RP . 2
H10I H Uiso 1.23170 0.51820 0.49790 0.400 0.0910 c RP . 2
H10J H Uiso 1.15400 0.49010 0.48050 0.400 0.2000 c RP . 2
H10K H Uiso 1.12590 0.53070 0.51030 0.400 0.2000 c RP . 2
H10L H Uiso 1.16000 0.49000 0.53460 0.400 0.2000 c RP . 2
H13C H Uiso 0.89450 0.97540 0.89590 0.400 0.0680 c RP B 2
H13D H Uiso 0.83760 0.97670 0.87500 0.400 0.0680 c RP B 2
H14C H Uiso 0.86340 0.99130 0.96990 0.400 0.0980 c RP B 2
H14D H Uiso 0.80460 0.98210 0.95470 0.400 0.0980 c RP B 2
H15D H Uiso 0.82060 1.06920 0.95810 0.400 0.2320 c RP B 2
H15E H Uiso 0.80800 1.05450 0.90670 0.400 0.2320 c RP B 2
H15F H Uiso 0.86650 1.06370 0.92200 0.400 0.2320 c RP B 2
H30C H Uiso 0.87380 0.89760 0.93180 0.400 0.0970 d RP A 2
H30D H Uiso 0.81860 0.89910 0.90710 0.400 0.0970 d RP A 2
H30G H Uiso 0.74630 0.97500 0.67760 0.300 0.0910 d RP . 2
H30H H Uiso 0.72900 1.01530 0.64260 0.300 0.0910 d RP . 2
H30K H Uiso 1.33780 0.78830 1.04320 0.400 0.1720 d RP . 2
H30L H Uiso 1.39560 0.76640 1.03390 0.400 0.1720 d RP . 2
H30O H Uiso 1.24720 0.57170 0.56010 0.400 0.1190 d RP . 2
H30P H Uiso 1.26650 0.59350 0.51230 0.400 0.1190 d RP . 2
H54C H Uiso 0.72090 0.92140 0.63450 0.300 0.1190 c RP . 2
H54D H Uiso 0.70510 0.96110 0.59730 0.300 0.1190 c RP . 2
H55D H Uiso 0.62750 0.94300 0.64790 0.300 0.1430 c RP . 2
H55E H Uiso 0.64230 0.99880 0.65260 0.300 0.1430 c RP . 2
H55F H Uiso 0.65940 0.96130 0.69110 0.300 0.1430 c RP . 2
H80D H Uiso 1.40140 0.83190 1.07750 0.400 0.2150 c RP . 2
H80E H Uiso 1.37280 0.86390 1.03990 0.400 0.2150 c RP . 2
H80F H Uiso 1.42850 0.84130 1.02950 0.400 0.2150 c RP . 2
H12B H Uiso 0.45920 0.57230 0.91300 1.000 0.0840 c R . .
H12A H Uiso 0.40300 0.55750 0.89520 1.000 0.0840 c R . .
H12H H Uiso 0.50220 0.62530 0.96560 1.000 0.2740 c R . .
H12I H Uiso 0.46790 0.62630 1.01090 1.000 0.2740 c R . .
H13E H Uiso 0.23340 0.44810 0.64060 1.000 0.0680 c R . .
H13F H Uiso 0.21480 0.48490 0.60190 1.000 0.0680 c R . .
H13G H Uiso 0.14240 0.46230 0.64800 1.000 0.1410 c R . .
H13H H Uiso 0.15270 0.51890 0.65380 1.000 0.1410 c R . .
H13I H Uiso 0.17130 0.48210 0.69230 1.000 0.1410 c R . .
H13W H Uiso 0.31150 0.51440 0.59780 1.000 0.0560 c R . .
H13X H Uiso 0.33020 0.48400 0.64100 1.000 0.0560 c R . .
H13Y H Uiso 0.24610 0.55170 0.64550 1.000 0.0560 c R . .
H12C H Uiso 0.39530 0.59240 0.96430 1.000 0.1220 c R . .
H12D H Uiso 0.36820 0.62590 0.92730 1.000 0.1220 c R . .
H12E H Uiso 0.44380 0.67900 0.93090 1.000 0.1150 c R . .
H12F H Uiso 0.40910 0.67860 0.97590 1.000 0.1150 c R . .
H12G H Uiso 0.49700 0.67420 0.99430 1.000 0.2740 c R . .
H14I H Uiso 0.25920 0.64900 0.38080 1.000 0.1510 c R . .
H14J H Uiso 0.24860 0.65880 0.43350 1.000 0.1510 c R . .
H14K H Uiso 0.28970 0.61860 0.41850 1.000 0.1510 c R . .
H14R H Uiso 0.41380 0.72500 0.44200 1.000 0.0840 c R . .
H14S H Uiso 0.37060 0.76290 0.45760 1.000 0.0840 c R . .
H15H H Uiso 0.41730 1.07520 0.52570 0.500 0.0970 c RP . 1
H15I H Uiso 0.38420 1.03910 0.55650 0.500 0.0970 c RP . 1
H15J H Uiso 0.40970 1.02030 0.51030 0.500 0.0970 c RP . 1
H15K H Uiso 0.52280 1.07290 0.53300 0.500 0.0880 c RP . 2
H15L H Uiso 0.52980 1.01760 0.51830 0.500 0.0880 c RP . 2
H15M H Uiso 0.54760 1.03490 0.56780 0.500 0.0880 c RP . 2
H15W H Uiso 0.53600 0.96950 0.60880 1.000 0.0570 c R . .
H15X H Uiso 0.49430 0.98570 0.64580 1.000 0.0570 c R . .
H15Y H Uiso 0.46730 0.95200 0.55610 1.000 0.0650 c R . .
H15Z H Uiso 0.42590 0.96910 0.59310 1.000 0.0650 c R . .
H16A H Uiso 0.48430 0.86600 0.91080 1.000 0.1200 c R . .
H16B H Uiso 0.54550 0.86350 0.90530 1.000 0.1200 c R . .
H16C H Uiso 0.49620 0.94800 0.94580 1.000 0.1280 c R . .
H16D H Uiso 0.55690 0.94270 0.93820 1.000 0.1280 c R . .
H16E H Uiso 0.53550 1.02180 0.94990 1.000 0.2100 c R . .
H16F H Uiso 0.49700 1.02100 0.90740 1.000 0.2100 c R . .
H16G H Uiso 0.55800 1.01570 0.89960 1.000 0.2100 c R . .
H16R H Uiso 0.48150 0.93420 0.86930 1.000 0.1140 c R . .
H16S H Uiso 0.54230 0.93110 0.86030 1.000 0.1140 c R . .
H17A H Uiso 0.67610 0.96270 0.77050 1.000 0.0820 c R . .
H17B H Uiso 0.65220 0.93990 0.81570 1.000 0.0820 c R . .
H17C H Uiso 0.71390 1.03950 0.80840 0.650 0.0800 c RP . 1
H17D H Uiso 0.68420 1.02410 0.85370 0.650 0.0800 c RP . 1
H18A H Uiso 0.75050 1.07770 0.87030 0.650 0.1230 c RP . 1
H18B H Uiso 0.79190 1.04150 0.84860 0.650 0.1230 c RP . 1
H18C H Uiso 0.76180 1.02670 0.89400 0.650 0.1230 c RP . 1
H18V H Uiso 0.69300 0.82960 0.49550 1.000 0.1390 c R . .
H18W H Uiso 0.69050 0.87740 0.52580 1.000 0.1390 c R . .
H18X H Uiso 0.80640 0.89320 0.53920 0.650 0.1460 c RP . 1
H18Y H Uiso 0.76070 0.92980 0.52660 0.650 0.1460 c RP . 1
H19A H Uiso 0.91480 0.60400 0.52620 1.000 0.1110 c R . .
H19B H Uiso 0.88100 0.55630 0.53040 1.000 0.1110 c R . .
H19C H Uiso 0.93190 0.58680 0.44440 0.800 0.1590 c RP . 1
H19D H Uiso 0.90090 0.53750 0.45250 0.800 0.1590 c RP . 1
H19V H Uiso 0.83910 0.95900 0.49680 0.650 0.1990 c RP . 1
H19W H Uiso 0.80100 0.94580 0.45570 0.650 0.1990 c RP . 1
H19X H Uiso 0.84710 0.90990 0.46900 0.650 0.1990 c RP . 1
H20A H Uiso 0.92070 0.50980 0.82450 1.000 0.0560 c R . .
H20B H Uiso 0.90660 0.47890 0.78030 1.000 0.0560 c R . .
H20C H Uiso 0.98400 0.55330 0.77820 1.000 0.0560 c R . .
H20D H Uiso 0.97330 0.51510 0.73870 1.000 0.0560 c R . .
H20E H Uiso 1.01560 0.48660 0.82550 1.000 0.0700 c R . .
H20F H Uiso 1.01020 0.45200 0.78230 1.000 0.0700 c R . .
H21A H Uiso 1.09650 0.47650 0.79100 1.000 0.1310 c R . .
H21B H Uiso 1.07960 0.53190 0.78700 1.000 0.1310 c R . .
H21C H Uiso 1.07440 0.49690 0.74400 1.000 0.1310 c R . .
H21D H Uiso 0.83880 0.71910 1.01470 0.500 0.1160 c RP . 1
H21E H Uiso 0.86520 0.73880 0.96870 0.500 0.1160 c RP . 1
H21F H Uiso 0.90030 0.66450 0.97370 0.500 0.0910 c RP . 1
H21G H Uiso 0.85400 0.65620 0.93910 0.500 0.0910 c RP . 1
H21H H Uiso 0.81260 0.64350 0.96160 0.500 0.1320 c RP . 2
H21I H Uiso 0.85980 0.67770 0.94960 0.500 0.1320 c RP . 2
H21J H Uiso 0.82610 0.64860 1.03480 0.500 0.0970 c RP . 2
H21K H Uiso 0.86150 0.69510 1.03000 0.500 0.0970 c RP . 2
H21L H Uiso 0.91130 0.62900 1.05550 0.500 0.1570 c RP . 2
H21M H Uiso 0.93260 0.64600 1.00710 0.500 0.1570 c RP . 2
H21N H Uiso 0.89700 0.59890 1.01090 0.500 0.1570 c RP . 2
H22X H Uiso 0.86020 0.58910 0.98870 0.500 0.3650 c RP . 1
H22Y H Uiso 0.80590 0.61520 0.99740 0.500 0.3650 c RP . 1
H22Z H Uiso 0.85280 0.62330 1.03200 0.500 0.3650 c RP . 1
H30Q H Uiso 0.49520 1.03000 0.54280 0.500 0.0770 c RP . 1
H30R H Uiso 0.47000 1.04980 0.58900 0.500 0.0770 c RP . 1
H30S H Uiso 0.45640 1.05020 0.58790 0.500 0.0770 d RP . 2
H30T H Uiso 0.43910 1.03160 0.53870 0.500 0.0770 d RP . 2
H30U H Uiso 0.75840 0.96290 0.80770 0.650 0.1030 c RP . 1
H30V H Uiso 0.72930 0.94760 0.85330 0.650 0.1030 c RP . 1
H31A H Uiso 0.85960 0.63280 0.46900 0.800 0.1490 c RP . 1
H31B H Uiso 0.82520 0.58490 0.47340 0.800 0.1490 c RP . 1
H31E H Uiso 0.77530 0.74670 0.97080 0.500 0.1040 c RP S 1
H31F H Uiso 0.77080 0.68960 0.97320 0.500 0.1040 c RP S 1
H31G H Uiso 0.75860 0.71160 0.97680 0.500 0.1040 d RP S 2
H31H H Uiso 0.80670 0.74770 0.96910 0.500 0.1040 d RP S 2
H31I H Uiso 0.90060 0.55700 0.37380 0.800 0.2110 c RP . 1
H31J H Uiso 0.87350 0.60770 0.38460 0.800 0.2110 c RP . 1
H31K H Uiso 0.84260 0.55840 0.39270 0.800 0.2110 c RP . 1
H32E H Uiso 0.78370 0.84240 0.48790 0.650 0.1630 c RP . 1
H32F H Uiso 0.74800 0.88080 0.46250 0.650 0.1630 c RP . 1
H117 H Uiso 0.52980 0.66660 0.79910 1.000 0.0580 c R . .
H118 H Uiso 0.37600 0.65150 0.76410 1.000 0.0500 c R . .
H119 H Uiso 0.51210 0.62530 0.86750 1.000 0.0640 c R . .
H120 H Uiso 0.36140 0.61110 0.83190 1.000 0.0560 c R . .
H127 H Uiso 0.36140 0.67610 0.63540 1.000 0.0470 c R . .
H128 H Uiso 0.45830 0.58360 0.70270 1.000 0.0460 c R . .
H129 H Uiso 0.30810 0.61120 0.61500 1.000 0.0490 c R . .
H130 H Uiso 0.40540 0.51810 0.68050 1.000 0.0460 c R . .
H137 H Uiso 0.40050 0.78830 0.61190 1.000 0.0490 c R . .
H138 H Uiso 0.48270 0.66550 0.58190 1.000 0.0500 c R . .
H139 H Uiso 0.37350 0.79280 0.53630 1.000 0.0570 c R . .
H140 H Uiso 0.45370 0.66960 0.50710 1.000 0.0600 c R . .
H147 H Uiso 0.55600 0.80460 0.63030 1.000 0.0590 c R . .
H148 H Uiso 0.42670 0.84000 0.70230 1.000 0.0460 c R . .
H149 H Uiso 0.56130 0.88510 0.60500 1.000 0.0630 c R . .
H150 H Uiso 0.43240 0.91940 0.67650 1.000 0.0500 c R . .
H157 H Uiso 0.55090 0.81810 0.74410 1.000 0.0560 c R . .
H158 H Uiso 0.43470 0.74740 0.81330 1.000 0.0590 c R . .
H159 H Uiso 0.56220 0.86960 0.80760 1.000 0.0660 c R . .
H160 H Uiso 0.44770 0.80000 0.87580 1.000 0.0740 c R . .
H172 H Uiso 0.76290 0.83570 0.69760 1.000 0.0510 c R . .
H173 H Uiso 0.68110 0.77330 0.80120 1.000 0.0480 c R . .
H174 H Uiso 0.74120 0.91240 0.72530 1.000 0.0660 c R . .
H175 H Uiso 0.66190 0.85140 0.83010 1.000 0.0570 c R . .
H182 H Uiso 0.66590 0.78420 0.65360 1.000 0.0660 c R . .
H183 H Uiso 0.81230 0.75050 0.61200 1.000 0.0570 c R . .
H184 H Uiso 0.65540 0.83290 0.58930 1.000 0.0850 c R . .
H185 H Uiso 0.79920 0.79700 0.54530 1.000 0.0800 c R . .
H192 H Uiso 0.73740 0.66290 0.59790 1.000 0.0510 c R . .
H193 H Uiso 0.86970 0.64400 0.67270 1.000 0.0490 c R . .
H194 H Uiso 0.77830 0.62620 0.53540 1.000 0.0620 c R . .
H195 H Uiso 0.91070 0.61060 0.60960 1.000 0.0560 c R . .
H202 H Uiso 0.77510 0.57080 0.71550 1.000 0.0410 c R . .
H203 H Uiso 0.86220 0.66870 0.78630 1.000 0.0440 c R . .
H204 H Uiso 0.83170 0.50880 0.73960 1.000 0.0440 c R . .
H205 H Uiso 0.91710 0.60650 0.80980 1.000 0.0520 c R . .
H212 H Uiso 0.73030 0.64660 0.82740 1.000 0.0530 c R . .
H213 H Uiso 0.80740 0.77480 0.81230 1.000 0.0470 c R . .
H214 H Uiso 0.74390 0.65030 0.90600 1.000 0.0670 c R . .
H215 H Uiso 0.82310 0.77650 0.89110 1.000 0.0630 c R . .
H13Z H Uiso 0.26280 0.51610 0.68560 1.000 0.0560 c R . .
H14E H Uiso 0.35790 0.65870 0.46510 1.000 0.0950 c R . .
H14F H Uiso 0.31480 0.69640 0.48090 1.000 0.0950 c R . .
H14G H Uiso 0.30280 0.71990 0.40350 1.000 0.0900 c R . .
H14H H Uiso 0.34400 0.67970 0.38850 1.000 0.0900 c R . .
H17E H Uiso 0.66230 0.99790 0.86290 0.350 0.1140 c RP . 2
H17F H Uiso 0.71770 1.01270 0.88340 0.350 0.1140 c RP . 2
H17G H Uiso 0.68240 1.07810 0.84430 0.350 0.1460 c RP . 2
H17H H Uiso 0.67780 1.04600 0.79930 0.350 0.1460 c RP . 2
H17I H Uiso 0.73350 1.06010 0.81880 0.350 0.1460 c RP . 2
H18D H Uiso 0.74810 0.91450 0.44300 0.350 0.1500 c RP . 2
H18E H Uiso 0.82850 0.93240 0.41800 0.350 0.1960 c RP . 2
H18F H Uiso 0.82210 0.87500 0.41680 0.350 0.1960 c RP . 2
H18G H Uiso 0.85440 0.89990 0.45680 0.350 0.1960 c RP . 2
H18Z H Uiso 0.78080 0.93620 0.48380 0.350 0.1500 c RP . 2
H19E H Uiso 0.82760 0.53990 0.44110 0.200 0.1590 c RP . 2
H19F H Uiso 0.88750 0.53120 0.45230 0.200 0.1590 c RP . 2
H30W H Uiso 0.75190 0.98020 0.80440 0.350 0.1030 d RP . 2
H30X H Uiso 0.74240 0.94190 0.84460 0.350 0.1030 d RP . 2
H31C H Uiso 0.88090 0.62490 0.46340 0.200 0.1490 d RP . 2
H31D H Uiso 0.82430 0.60890 0.47800 0.200 0.1490 d RP . 2
H31L H Uiso 0.87490 0.54690 0.37260 0.200 0.2110 d RP . 2
H31M H Uiso 0.91160 0.58740 0.39430 0.200 0.2110 d RP . 2
H31N H Uiso 0.85200 0.59900 0.38490 0.200 0.2110 d RP . 2
H32G H Uiso 0.78480 0.87060 0.51780 0.350 0.1630 d RP . 2
H32H H Uiso 0.76960 0.84110 0.47440 0.350 0.1630 d RP . 2
H22A H Uiso 0.87850 0.81500 0.99680 0.600 0.1380 c RP . 1
H22B H Uiso 0.91580 0.79360 1.03620 0.600 0.1380 c RP . 1
H23E H Uiso 0.98670 0.78370 1.03360 0.400 0.0530 c RP . 2
H23F H Uiso 0.93170 0.80580 1.01710 0.400 0.0530 c RP . 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Fe1 2.6226(8) . . yes
Te1 Fe2 2.6160(12) . . yes
Te2 Fe3 2.6153(12) . . yes
Te2 Fe4 2.6223(8) . . yes
Fe1 C3 2.185(4) . . yes
Fe1 C4 2.150(5) . . yes
Fe1 C5 2.108(4) . . yes
Fe1 C221 1.769(5) . . yes
Fe1 C222 1.757(5) . . yes
Fe1 C1 2.114(5) . . yes
Fe1 C2 2.154(5) . . yes
Fe2 C58 2.132(4) . . yes
Fe2 C59 2.110(5) . . yes
Fe2 C60 2.171(5) . . yes
Fe2 C223 1.760(5) . . yes
Fe2 C224 1.790(6) . . yes
Fe2 C56 2.132(4) . . yes
Fe2 C57 2.116(5) . . yes
Fe3 C115 2.197(5) . . yes
Fe3 C225 1.757(5) . . yes
Fe3 C226 1.756(6) . . yes
Fe3 C111 2.147(5) . . yes
Fe3 C112 2.107(4) . . yes
Fe3 C113 2.109(4) . . yes
Fe3 C114 2.119(4) . . yes
Fe4 C166 2.179(4) . . yes
Fe4 C167 2.135(4) . . yes
Fe4 C168 2.113(5) . . yes
Fe4 C169 2.106(4) . . yes
Fe4 C170 2.137(5) . . yes
Fe4 C227 1.743(5) . . yes
Fe4 C228 1.758(5) . . yes
Cl1 C229 1.864(15) . . yes
Cl2 C229 1.882(17) . . yes
Cl3 C230 1.879(14) . . yes
Cl4 C230 1.878(14) . . yes
O1 C221 1.142(7) . . yes
O2 C222 1.158(6) . . yes
O3 C223 1.151(6) . . yes
O4 C224 1.139(7) . . yes
O5 C225 1.155(6) . . yes
O6 C226 1.149(7) . . yes
O7 C227 1.178(7) . . yes
O8 C228 1.143(7) . . yes
C1 C6 1.488(7) . . no
C1 C5 1.426(7) . . no
C1 C2 1.457(6) . . no
C2 C3 1.445(7) . . no
C2 C16 1.473(7) . . no
C3 C26 1.474(6) . . no
C3 C4 1.439(6) . . no
C4 C5 1.448(6) . . no
C4 C36 1.476(7) . . no
C5 C46 1.475(6) . . no
C6 C8 1.400(7) . . no
C6 C7 1.395(7) . . no
C7 C9 1.397(8) . . no
C8 C10 1.404(8) . . no
C9 C11 1.342(8) . . no
C10 C11 1.387(10) . . no
C10A C10B 1.49(3) . . no
C10A C108 1.58(2) . . no
C11 C12 1.514(10) . . no
C12 C13 1.498(16) . . no
C12 C13B 1.550(14) . . no
C13 C14 1.54(2) . . no
C13B C14B 1.55(3) . . no
C14 C15 1.55(2) . . no
C14B C15B 1.58(3) . . no
C16 C17 1.396(7) . . no
C16 C18 1.401(7) . . no
C17 C19 1.392(7) . . no
C18 C20 1.389(8) . . no
C19 C21 1.396(7) . . no
C20 C21 1.398(8) . . no
C21 C22 1.492(8) . . no
C22 C23B 1.605(12) . . no
C22 C23 1.429(15) . . no
C23 C23B 0.90(2) . . no
C23 C24 1.50(2) . . no
C23B C24B 1.52(2) . . no
C24 C25 1.39(2) . . no
C24 C24B 1.10(2) . . no
C24B C25 1.71(3) . . no
C24B C25B 1.46(3) . . no
C26 C28 1.370(8) . . no
C26 C27 1.412(7) . . no
C27 C29 1.392(7) . . no
C28 C30 1.396(7) . . no
C29 C31 1.400(11) . . no
C30 C31 1.372(8) . . no
C31 C32 1.516(8) . . no
C32 C33 1.519(10) . . no
C33 C34 1.538(10) . . no
C34 C35 1.526(13) . . no
C36 C37 1.404(7) . . no
C36 C38 1.383(7) . . no
C37 C39 1.367(8) . . no
C38 C40 1.379(10) . . no
C39 C41 1.415(10) . . no
C40 C41 1.406(11) . . no
C41 C42 1.407(12) . . no
C42 C43 1.406(16) . . no
C43 C44 1.407(12) . . no
C44 C45 1.408(18) . . no
C46 C47 1.406(7) . . no
C46 C48 1.391(6) . . no
C47 C49 1.376(7) . . no
C48 C50 1.376(6) . . no
C49 C51 1.376(7) . . no
C50 C51 1.404(7) . . no
C51 C52 1.516(7) . . no
C52 C53 1.529(9) . . no
C53 C54 1.496(13) . . no
C53 C54B 1.21(3) . . no
C54 C55 1.471(18) . . no
C54B C55B 1.67(5) . . no
C56 C57 1.468(6) . . no
C56 C60 1.426(7) . . no
C56 C61 1.475(6) . . no
C57 C58 1.424(6) . . no
C57 C71 1.486(7) . . no
C58 C59 1.456(8) . . no
C58 C81 1.473(6) . . no
C59 C91 1.495(7) . . no
C59 C60 1.437(6) . . no
C60 C101 1.490(7) . . no
C61 C63 1.406(7) . . no
C61 C62 1.384(7) . . no
C62 C64 1.395(7) . . no
C63 C65 1.371(8) . . no
C64 C66 1.400(8) . . no
C65 C66 1.402(8) . . no
C66 C67 1.525(8) . . no
C67 C68 1.506(10) . . no
C68 C69 1.547(8) . . no
C69 C70 1.547(12) . . no
C71 C72 1.380(7) . . no
C71 C73 1.402(7) . . no
C72 C74 1.382(8) . . no
C73 C75 1.367(8) . . no
C74 C76 1.390(8) . . no
C75 C76 1.412(8) . . no
C76 C77 1.457(10) . . no
C77 C78 1.460(15) . . no
C78 C79 1.549(15) . . no
C79 C80B 1.43(3) . . no
C79 C80 1.41(2) . . no
C81 C83 1.398(6) . . no
C81 C82 1.413(7) . . no
C82 C84 1.384(7) . . no
C83 C85 1.387(6) . . no
C84 C86 1.385(7) . . no
C85 C86 1.397(7) . . no
C86 C87 1.526(7) . . no
C87 C88 1.523(7) . . no
C88 C89 1.517(7) . . no
C89 C90 1.545(9) . . no
C91 C93 1.385(7) . . no
C91 C92 1.394(7) . . no
C92 C94 1.378(8) . . no
C93 C95 1.390(8) . . no
C94 C96 1.414(7) . . no
C95 C96 1.377(8) . . no
C96 C97 1.505(8) . . no
C97 C98 1.524(9) . . no
C98 C99 1.515(9) . . no
C99 C100 1.432(12) . . no
C101 C103 1.405(7) . . no
C101 C102 1.376(8) . . no
C102 C104 1.392(8) . . no
C103 C105 1.383(8) . . no
C104 C106 1.387(8) . . no
C105 C106 1.380(8) . . no
C106 C107 1.523(8) . . no
C7 H7 0.9300 . . no
C107 C108 1.487(11) . . no
C108 C109 1.518(16) . . no
C8 H8 0.9300 . . no
C109 C110 1.54(2) . . no
C9 H9 0.9300 . . no
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C10A H10H 0.9700 . . no
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C13 H13A 0.9700 . . no
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C14 H14B 0.9700 . . no
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C15 H15B 0.9600 . . no
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C20 H20 0.9300 . . no
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C24 H24A 0.9700 . . no
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C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C32 H32A 0.9700 . . no
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C62 H62 0.9300 . . no
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C65 H65 0.9300 . . no
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C68 H68B 0.9700 . . no
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C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
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C92 H92 0.9300 . . no
C93 H93 0.9300 . . no
C94 H94 0.9300 . . no
C95 H95 0.9300 . . no
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C97 H97A 0.9700 . . no
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C108 H30P 0.9700 . . no
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C110 H11A 0.9600 . . no
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C15C C154 1.585(15) . . no
C17A C178 1.59(3) . . no
C17A C17B 1.45(3) . . no
C18A C18B 1.46(4) . . no
C18A C188 1.39(3) . . no
C19B C198 1.52(3) . . no
C19B C200 1.52(3) . . no
C21A C219 0.85(3) . . no
C21A C218 1.17(3) . . no
C21A C217 1.55(2) . . no
C21A C21B 1.46(3) . . no
C21A C220 1.75(4) . . no
C21B C219 1.31(2) . . no
C21B C220 1.33(4) . . no
C21B C218 1.72(2) . . no
C21B C21C 1.54(2) . . no
C21C C220 1.69(5) . . no
C111 C116 1.469(7) . . no
C111 C112 1.447(8) . . no
C111 C115 1.438(6) . . no
C112 C113 1.426(7) . . no
C112 C126 1.482(6) . . no
C113 C114 1.448(7) . . no
C113 C136 1.457(7) . . no
C114 C146 1.486(7) . . no
C114 C115 1.449(8) . . no
C115 C156 1.472(8) . . no
C15C H15K 0.9600 . . no
C15C H15L 0.9600 . . no
C15C H15M 0.9600 . . no
C15C H30Q 0.7200 . . no
C116 C117 1.402(7) . . no
C116 C118 1.416(7) . . no
C117 C119 1.395(8) . . no
C17A H17F 0.9700 . . no
C17A H17E 0.9700 . . no
C17B H17H 0.9600 . . no
C17B H17G 0.9600 . . no
C17B H17I 0.9600 . . no
C118 C120 1.358(8) . . no
C18A H18D 0.9700 . . no
C18A H18Z 0.9700 . . no
C18B H18G 0.9600 . . no
C18B H18F 0.9600 . . no
C18B H18E 0.9600 . . no
C119 C121 1.365(10) . . no
C19B H19F 0.9700 . . no
C19B H19E 0.9700 . . no
C120 C121 1.398(9) . . no
C121 C122 1.518(8) . . no
C21A H21I 0.9700 . . no
C21A H21H 0.9700 . . no
C21A H21G 1.1900 . . no
C21B H21J 0.9700 . . no
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C21C H21M 0.9600 . . no
C21C H21L 0.9600 . . no
C21C H21N 0.9600 . . no
C122 C123 1.445(11) . . no
C123 C124 1.528(15) . . no
C124 C125 1.465(18) . . no
C126 C127 1.395(7) . . no
C126 C128 1.396(6) . . no
C127 C129 1.385(7) . . no
C128 C130 1.402(7) . . no
C129 C131 1.395(7) . . no
C130 C131 1.395(7) . . no
C131 C132 1.517(7) . . no
C132 C133 1.513(7) . . no
C133 C134 1.528(8) . . no
C134 C135 1.529(11) . . no
C136 C137 1.402(7) . . no
C136 C138 1.408(7) . . no
C137 C139 1.377(8) . . no
C138 C140 1.373(8) . . no
C139 C141 1.390(8) . . no
C140 C141 1.405(8) . . no
C141 C142 1.527(10) . . no
C142 C143 1.562(12) . . no
C143 C144 1.489(12) . . no
C144 C145 1.483(13) . . no
C146 C147 1.381(7) . . no
C146 C148 1.397(7) . . no
C147 C149 1.391(8) . . no
C148 C150 1.372(7) . . no
C149 C151 1.377(7) . . no
C150 C151 1.377(8) . . no
C151 C152 1.514(7) . . no
C152 C153 1.523(9) . . no
C153 C154 1.523(8) . . no
C154 C155 1.550(17) . . no
C156 C157 1.410(7) . . no
C156 C158 1.403(8) . . no
C157 C159 1.404(8) . . no
C158 C160 1.401(8) . . no
C159 C161 1.367(9) . . no
C160 C161 1.393(9) . . no
C161 C162 1.501(10) . . no
C162 C163 1.398(12) . . no
C163 C164 1.467(13) . . no
C164 C165 1.450(15) . . no
C166 C171 1.490(6) . . no
C166 C167 1.443(8) . . no
C166 C170 1.417(6) . . no
C167 C168 1.452(6) . . no
C167 C181 1.480(7) . . no
C168 C169 1.430(8) . . no
C168 C191 1.490(7) . . no
C169 C201 1.486(6) . . no
C169 C170 1.443(6) . . no
C170 C211 1.499(7) . . no
C171 C173 1.399(7) . . no
C171 C172 1.382(7) . . no
C172 C174 1.381(7) . . no
C173 C175 1.402(8) . . no
C174 C176 1.387(9) . . no
C175 C176 1.385(8) . . no
C176 C177 1.523(8) . . no
C177 C178 1.469(12) . . no
C178 C179 1.553(14) . . no
C179 C180 1.464(17) . . no
C181 C183 1.384(9) . . no
C181 C182 1.391(9) . . no
C182 C184 1.386(11) . . no
C183 C185 1.407(8) . . no
C184 C186 1.367(12) . . no
C185 C186 1.404(12) . . no
C186 C187 1.500(12) . . no
C187 C188 1.463(17) . . no
C188 C189 1.35(2) . . no
C189 C190 1.49(3) . . no
C191 C192 1.401(8) . . no
C191 C193 1.400(7) . . no
C192 C194 1.389(8) . . no
C193 C195 1.373(8) . . no
C194 C196 1.394(7) . . no
C195 C196 1.391(8) . . no
C196 C197 1.522(11) . . no
C197 C198 1.479(13) . . no
C198 C199 1.514(19) . . no
C199 C200 1.511(17) . . no
C201 C202 1.396(6) . . no
C201 C203 1.388(7) . . no
C202 C204 1.403(6) . . no
C203 C205 1.373(7) . . no
C204 C206 1.350(7) . . no
C205 C206 1.411(7) . . no
C206 C207 1.514(7) . . no
C207 C208 1.513(7) . . no
C208 C209 1.535(8) . . no
C209 C210 1.489(8) . . no
C211 C213 1.396(7) . . no
C211 C212 1.395(7) . . no
C212 C214 1.381(8) . . no
C213 C215 1.385(8) . . no
C214 C216 1.370(9) . . no
C215 C216 1.399(8) . . no
C216 C217 1.537(10) . . no
C117 H117 0.9300 . . no
C217 C218 1.420(19) . . no
C118 H118 0.9300 . . no
C218 C219 1.50(2) . . no
C119 H119 0.9300 . . no
C219 C220 1.54(4) . . no
C120 H120 0.9300 . . no
C122 H12A 0.9700 . . no
C122 H12B 0.9700 . . no
C123 H12D 0.9700 . . no
C123 H12C 0.9700 . . no
C124 H12E 0.9700 . . no
C124 H12F 0.9700 . . no
C125 H12I 0.9600 . . no
C125 H12H 0.9600 . . no
C125 H12G 0.9600 . . no
C127 H127 0.9300 . . no
C128 H128 0.9300 . . no
C129 H129 0.9300 . . no
C130 H130 0.9300 . . no
C132 H13X 0.9700 . . no
C132 H13W 0.9700 . . no
C133 H13Z 0.9700 . . no
C133 H13Y 0.9700 . . no
C134 H13F 0.9700 . . no
C134 H13E 0.9700 . . no
C135 H13I 0.9600 . . no
C135 H13G 0.9600 . . no
C135 H13H 0.9600 . . no
C137 H137 0.9300 . . no
C138 H138 0.9300 . . no
C139 H139 0.9300 . . no
C140 H140 0.9300 . . no
C142 H14S 0.9700 . . no
C142 H14R 0.9700 . . no
C143 H14E 0.9700 . . no
C143 H14F 0.9700 . . no
C144 H14G 0.9700 . . no
C144 H14H 0.9700 . . no
C145 H14J 0.9600 . . no
C145 H14I 0.9600 . . no
C145 H14K 0.9600 . . no
C147 H147 0.9300 . . no
C148 H148 0.9300 . . no
C149 H149 0.9300 . . no
C150 H150 0.9300 . . no
C152 H15X 0.9700 . . no
C152 H15W 0.9700 . . no
C153 H15Z 0.9700 . . no
C153 H15Y 0.9700 . . no
C154 H30R 0.9700 . . no
C154 H30Q 0.9700 . . no
C154 H30T 0.9700 . . no
C154 H30S 0.9700 . . no
C155 H30T 0.6900 . . no
C155 H15I 0.9600 . . no
C155 H15H 0.9600 . . no
C155 H15J 0.9600 . . no
C157 H157 0.9300 . . no
C158 H158 0.9300 . . no
C159 H159 0.9300 . . no
C160 H160 0.9300 . . no
C162 H16B 0.9700 . . no
C162 H16A 0.9700 . . no
C163 H16R 0.9700 . . no
C163 H16S 0.9700 . . no
C164 H16C 0.9700 . . no
C164 H16D 0.9700 . . no
C165 H16G 0.9600 . . no
C165 H16F 0.9600 . . no
C165 H16E 0.9600 . . no
C172 H172 0.9300 . . no
C173 H173 0.9300 . . no
C174 H174 0.9300 . . no
C175 H175 0.9300 . . no
C177 H17A 0.9700 . . no
C177 H17B 0.9700 . . no
C178 H30X 0.9700 . . no
C178 H30V 0.9700 . . no
C178 H30W 0.9700 . . no
C178 H30U 0.9700 . . no
C179 H17D 0.9700 . . no
C179 H17C 0.9700 . . no
C180 H18C 0.9600 . . no
C180 H18A 0.9600 . . no
C180 H18B 0.9600 . . no
C182 H182 0.9300 . . no
C183 H183 0.9300 . . no
C184 H184 0.9300 . . no
C185 H185 0.9300 . . no
C187 H18W 0.9700 . . no
C187 H18V 0.9700 . . no
C188 H32F 0.9700 . . no
C188 H32G 0.9700 . . no
C188 H32E 0.9700 . . no
C188 H32H 0.9700 . . no
C189 H18X 0.9700 . . no
C189 H18Y 0.9700 . . no
C190 H19X 0.9600 . . no
C190 H19W 0.9600 . . no
C190 H19V 0.9600 . . no
C192 H192 0.9300 . . no
C193 H193 0.9300 . . no
C194 H194 0.9300 . . no
C195 H195 0.9300 . . no
C197 H19A 0.9700 . . no
C197 H19B 0.9700 . . no
C198 H31C 0.9700 . . no
C198 H31D 0.9700 . . no
C198 H31B 0.9700 . . no
C198 H31A 0.9700 . . no
C199 H19D 0.9700 . . no
C199 H19C 0.9700 . . no
C200 H31J 0.9600 . . no
C200 H31N 0.9600 . . no
C200 H31I 0.9600 . . no
C200 H31M 0.9600 . . no
C200 H31K 0.9600 . . no
C200 H31L 0.9600 . . no
C202 H202 0.9300 . . no
C203 H203 0.9300 . . no
C204 H204 0.9300 . . no
C205 H205 0.9300 . . no
C207 H20B 0.9700 . . no
C207 H20A 0.9700 . . no
C208 H20D 0.9700 . . no
C208 H20C 0.9700 . . no
C209 H20E 0.9700 . . no
C209 H20F 0.9700 . . no
C210 H21A 0.9600 . . no
C210 H21C 0.9600 . . no
C210 H21B 0.9600 . . no
C212 H212 0.9300 . . no
C213 H213 0.9300 . . no
C214 H214 0.9300 . . no
C215 H215 0.9300 . . no
C217 H31H 0.9700 . . no
C217 H31E 0.9700 . . no
C217 H31G 0.9700 . . no
C217 H31F 0.9700 . . no
C218 H21E 0.9700 . . no
C218 H21D 0.9700 . . no
C219 H21G 0.9700 . . no
C219 H21F 0.9700 . . no
C219 H21I 0.7400 . . no
C220 H22Z 0.9600 . . no
C220 H22X 0.9600 . . no
C220 H22Y 0.9600 . . no
C229 H22B 0.9700 . . no
C229 H22A 0.9700 . . no
C230 H23E 0.9700 . . no
C230 H23F 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Te1 Fe2 118.02(4) . . . yes
Fe3 Te2 Fe4 118.00(4) . . . yes
Te1 Fe1 C2 105.56(11) . . . yes
Te1 Fe1 C3 88.87(12) . . . yes
Te1 Fe1 C4 109.15(12) . . . yes
Te1 Fe1 C5 148.90(13) . . . yes
Te1 Fe1 C221 86.14(17) . . . yes
Te1 Fe1 C222 88.41(15) . . . yes
C1 Fe1 C2 39.91(16) . . . yes
C1 Fe1 C3 66.00(18) . . . yes
C1 Fe1 C4 66.36(18) . . . yes
C1 Fe1 C5 39.47(19) . . . yes
C1 Fe1 C221 128.5(2) . . . yes
C1 Fe1 C222 94.0(2) . . . yes
C2 Fe1 C3 38.89(19) . . . yes
C2 Fe1 C4 65.70(18) . . . yes
C2 Fe1 C5 66.27(17) . . . yes
C2 Fe1 C221 163.2(2) . . . yes
C2 Fe1 C222 101.5(2) . . . yes
C3 Fe1 C4 38.75(17) . . . yes
C3 Fe1 C5 65.77(16) . . . yes
C3 Fe1 C221 132.0(2) . . . yes
C3 Fe1 C222 136.9(2) . . . yes
C4 Fe1 C5 39.75(17) . . . yes
C4 Fe1 C221 99.4(2) . . . yes
C4 Fe1 C222 160.2(2) . . . yes
C5 Fe1 C221 97.5(2) . . . yes
C5 Fe1 C222 122.3(2) . . . yes
C221 Fe1 C222 90.6(2) . . . yes
Te1 Fe1 C1 145.14(13) . . . yes
Te1 Fe2 C57 145.45(12) . . . yes
Te1 Fe2 C58 149.02(16) . . . yes
Te1 Fe2 C56 105.31(12) . . . yes
Te1 Fe2 C60 89.15(13) . . . yes
Te1 Fe2 C223 86.01(16) . . . yes
Te1 Fe2 C224 87.15(17) . . . yes
C56 Fe2 C57 40.42(17) . . . yes
C56 Fe2 C58 66.76(16) . . . yes
C56 Fe2 C59 66.63(17) . . . yes
C56 Fe2 C60 38.69(19) . . . yes
C56 Fe2 C223 161.7(2) . . . yes
C56 Fe2 C224 98.6(2) . . . yes
C57 Fe2 C58 39.16(18) . . . yes
C57 Fe2 C59 66.7(2) . . . yes
C57 Fe2 C60 65.71(19) . . . yes
C57 Fe2 C223 128.1(2) . . . yes
C57 Fe2 C224 93.5(2) . . . yes
C58 Fe2 C59 40.1(2) . . . yes
C58 Fe2 C60 65.74(17) . . . yes
C58 Fe2 C223 96.09(19) . . . yes
C58 Fe2 C224 123.1(2) . . . yes
C59 Fe2 C60 39.19(16) . . . yes
C59 Fe2 C223 96.3(2) . . . yes
C59 Fe2 C224 160.2(2) . . . yes
C60 Fe2 C223 129.6(2) . . . yes
C60 Fe2 C224 133.5(2) . . . yes
C223 Fe2 C224 96.3(2) . . . yes
Te1 Fe2 C59 108.88(16) . . . yes
C115 Fe3 C225 129.9(2) . . . yes
C115 Fe3 C226 134.3(2) . . . yes
C114 Fe3 C226 98.7(2) . . . yes
C111 Fe3 C226 159.2(2) . . . yes
C112 Fe3 C113 39.52(18) . . . yes
C225 Fe3 C226 95.3(2) . . . yes
Te2 Fe3 C111 109.28(15) . . . yes
Te2 Fe3 C112 149.03(17) . . . yes
Te2 Fe3 C113 144.65(12) . . . yes
Te2 Fe3 C114 104.96(13) . . . yes
Te2 Fe3 C115 88.71(14) . . . yes
Te2 Fe3 C225 86.46(16) . . . yes
Te2 Fe3 C226 87.74(17) . . . yes
C111 Fe3 C112 39.8(2) . . . yes
C111 Fe3 C113 66.44(19) . . . yes
C111 Fe3 C114 66.01(18) . . . yes
C111 Fe3 C115 38.65(17) . . . yes
C111 Fe3 C225 97.6(2) . . . yes
C113 Fe3 C115 66.1(2) . . . yes
C113 Fe3 C225 128.6(2) . . . yes
C112 Fe3 C114 66.54(16) . . . yes
C112 Fe3 C115 65.70(18) . . . yes
C112 Fe3 C225 96.64(19) . . . yes
C112 Fe3 C226 122.4(2) . . . yes
C113 Fe3 C114 40.04(18) . . . yes
C114 Fe3 C115 39.2(2) . . . yes
C114 Fe3 C225 162.2(2) . . . yes
C113 Fe3 C226 92.8(2) . . . yes
Te2 Fe4 C166 88.24(11) . . . yes
Te2 Fe4 C167 104.96(11) . . . yes
C227 Fe4 C228 90.8(2) . . . yes
C166 Fe4 C228 136.7(2) . . . yes
C167 Fe4 C168 39.96(16) . . . yes
C167 Fe4 C169 66.90(17) . . . yes
C167 Fe4 C170 65.97(19) . . . yes
C167 Fe4 C227 163.5(2) . . . yes
Te2 Fe4 C168 144.77(12) . . . yes
Te2 Fe4 C169 147.62(14) . . . yes
Te2 Fe4 C170 107.87(13) . . . yes
Te2 Fe4 C227 86.54(17) . . . yes
Te2 Fe4 C228 88.50(15) . . . yes
C166 Fe4 C167 39.1(2) . . . yes
C166 Fe4 C168 65.49(17) . . . yes
C166 Fe4 C169 65.51(15) . . . yes
C166 Fe4 C170 38.31(17) . . . yes
C166 Fe4 C227 132.1(2) . . . yes
C168 Fe4 C170 66.1(2) . . . yes
C168 Fe4 C227 128.3(2) . . . yes
C168 Fe4 C228 95.0(2) . . . yes
C169 Fe4 C170 39.76(17) . . . yes
C169 Fe4 C227 97.0(2) . . . yes
C167 Fe4 C228 101.1(2) . . . yes
C168 Fe4 C169 39.6(2) . . . yes
C170 Fe4 C228 161.0(2) . . . yes
C169 Fe4 C228 123.5(2) . . . yes
C170 Fe4 C227 99.6(2) . . . yes
Fe1 C1 C6 131.5(3) . . . yes
C5 C1 C6 126.3(4) . . . no
C2 C1 C5 107.8(4) . . . no
C2 C1 C6 125.2(4) . . . no
Fe1 C1 C5 70.0(3) . . . yes
Fe1 C1 C2 71.5(3) . . . yes
Fe1 C2 C1 68.6(3) . . . yes
Fe1 C2 C3 71.7(3) . . . yes
Fe1 C2 C16 131.0(3) . . . yes
C1 C2 C3 107.7(4) . . . no
C1 C2 C16 126.0(4) . . . no
C3 C2 C16 125.9(4) . . . no
Fe1 C3 C2 69.4(2) . . . yes
Fe1 C3 C26 132.3(3) . . . yes
C2 C3 C4 108.1(4) . . . no
C2 C3 C26 127.6(4) . . . no
C4 C3 C26 123.9(5) . . . no
Fe1 C3 C4 69.3(2) . . . yes
Fe1 C4 C5 68.6(2) . . . yes
Fe1 C4 C36 134.1(3) . . . yes
Fe1 C4 C3 72.0(3) . . . yes
C3 C4 C5 107.8(4) . . . no
C3 C4 C36 127.0(4) . . . no
C5 C4 C36 124.2(4) . . . no
Fe1 C5 C1 70.5(3) . . . yes
Fe1 C5 C4 71.7(2) . . . yes
Fe1 C5 C46 131.8(3) . . . yes
C1 C5 C4 108.6(4) . . . no
C4 C5 C46 123.8(4) . . . no
C1 C5 C46 126.8(4) . . . no
C7 C6 C8 118.2(5) . . . no
C1 C6 C8 122.3(4) . . . no
C1 C6 C7 119.4(5) . . . no
C6 C7 C9 120.1(5) . . . no
C6 C8 C10 119.5(5) . . . no
C7 C9 C11 122.3(5) . . . no
C8 C10 C11 121.3(6) . . . no
C10B C10A C108 142(2) . . . no
C9 C11 C12 121.7(6) . . . no
C10 C11 C12 119.8(6) . . . no
C9 C11 C10 118.5(5) . . . no
C11 C12 C13B 110.8(9) . . . no
C11 C12 C13 116.6(8) . . . no
C12 C13 C14 116.5(12) . . . no
C12 C13B C14B 116.6(13) . . . no
C13 C14 C15 111.5(13) . . . no
C13B C14B C15B 109.0(19) . . . no
C2 C16 C18 122.2(4) . . . no
C17 C16 C18 118.0(5) . . . no
C2 C16 C17 119.8(4) . . . no
C16 C17 C19 120.5(5) . . . no
C16 C18 C20 121.1(5) . . . no
C17 C19 C21 121.7(5) . . . no
C18 C20 C21 121.1(5) . . . no
C19 C21 C20 117.5(5) . . . no
C19 C21 C22 121.7(5) . . . no
C20 C21 C22 120.8(5) . . . no
C21 C22 C23 117.0(8) . . . no
C21 C22 C23B 111.3(7) . . . no
C23B C23 C24 94.7(16) . . . no
C22 C23 C23B 83.9(13) . . . no
C22 C23 C24 112.6(12) . . . no
C22 C23B C24B 117.8(11) . . . no
C22 C23B C23 62.3(11) . . . no
C23 C23B C24B 92.1(15) . . . no
C23 C24 C24B 85.8(15) . . . no
C23 C24 C25 111.3(16) . . . no
C24B C24 C25 86.0(15) . . . no
C23B C24B C25 110.1(13) . . . no
C23B C24B C24 85.9(14) . . . no
C23B C24B C25B 109.8(17) . . . no
C24 C24B C25 54.2(13) . . . no
C25 C24B C25B 138.7(18) . . . no
C24 C24B C25B 120(2) . . . no
C27 C26 C28 117.8(4) . . . no
C3 C26 C28 122.8(4) . . . no
C3 C26 C27 119.2(5) . . . no
C26 C27 C29 120.9(5) . . . no
C26 C28 C30 121.0(5) . . . no
C27 C29 C31 120.3(5) . . . no
C28 C30 C31 121.8(5) . . . no
C29 C31 C30 118.1(5) . . . no
C29 C31 C32 119.3(6) . . . no
C30 C31 C32 122.6(7) . . . no
C31 C32 C33 114.2(6) . . . no
C32 C33 C34 112.8(6) . . . no
C33 C34 C35 111.4(7) . . . no
C37 C36 C38 118.1(5) . . . no
C4 C36 C38 123.7(4) . . . no
C4 C36 C37 118.2(4) . . . no
C36 C37 C39 121.3(5) . . . no
C36 C38 C40 120.2(6) . . . no
C37 C39 C41 122.1(6) . . . no
C38 C40 C41 123.4(7) . . . no
C39 C41 C42 122.9(8) . . . no
C39 C41 C40 115.0(7) . . . no
C40 C41 C42 122.1(8) . . . no
C41 C42 C43 125.0(9) . . . no
C42 C43 C44 115.1(10) . . . no
C43 C44 C45 120.7(11) . . . no
C5 C46 C48 124.8(4) . . . no
C5 C46 C47 117.8(4) . . . no
C47 C46 C48 117.4(4) . . . no
C46 C47 C49 121.0(4) . . . no
C46 C48 C50 121.0(4) . . . no
C47 C49 C51 121.9(5) . . . no
C48 C50 C51 121.6(4) . . . no
C50 C51 C52 121.2(4) . . . no
C49 C51 C50 117.2(4) . . . no
C49 C51 C52 121.6(5) . . . no
C51 C52 C53 114.0(5) . . . no
C52 C53 C54B 128.8(18) . . . no
C52 C53 C54 116.3(7) . . . no
C53 C54 C55 113.3(9) . . . no
C53 C54B C55B 110(3) . . . no
Fe2 C56 C57 69.2(2) . . . yes
C60 C56 C61 125.9(4) . . . no
C57 C56 C61 125.2(4) . . . no
Fe2 C56 C61 135.7(3) . . . yes
Fe2 C56 C60 72.1(2) . . . yes
C57 C56 C60 107.0(4) . . . no
Fe2 C57 C56 70.4(2) . . . yes
C56 C57 C71 125.6(4) . . . no
Fe2 C57 C58 71.0(3) . . . yes
C58 C57 C71 125.9(4) . . . no
C56 C57 C58 108.5(4) . . . no
Fe2 C57 C71 126.9(3) . . . yes
C57 C58 C81 124.8(5) . . . no
C59 C58 C81 127.1(4) . . . no
C57 C58 C59 107.7(4) . . . no
Fe2 C58 C59 69.1(3) . . . yes
Fe2 C58 C81 132.1(3) . . . yes
Fe2 C58 C57 69.8(3) . . . yes
Fe2 C59 C58 70.7(3) . . . yes
C60 C59 C91 126.0(5) . . . no
Fe2 C59 C91 130.5(3) . . . yes
Fe2 C59 C60 72.7(3) . . . yes
C58 C59 C91 125.4(4) . . . no
C58 C59 C60 107.7(4) . . . no
C56 C60 C59 108.9(4) . . . no
Fe2 C60 C101 134.0(3) . . . yes
Fe2 C60 C59 68.1(3) . . . yes
C59 C60 C101 127.0(5) . . . no
C56 C60 C101 123.7(4) . . . no
Fe2 C60 C56 69.2(3) . . . yes
C62 C61 C63 117.8(4) . . . no
C56 C61 C62 118.4(4) . . . no
C56 C61 C63 123.9(4) . . . no
C61 C62 C64 121.3(5) . . . no
C61 C63 C65 121.1(5) . . . no
C62 C64 C66 120.9(5) . . . no
C63 C65 C66 121.7(6) . . . no
C64 C66 C65 117.3(5) . . . no
C65 C66 C67 121.9(5) . . . no
C64 C66 C67 120.8(5) . . . no
C66 C67 C68 113.1(5) . . . no
C67 C68 C69 112.8(5) . . . no
C68 C69 C70 112.0(5) . . . no
C57 C71 C73 118.9(4) . . . no
C72 C71 C73 118.4(5) . . . no
C57 C71 C72 122.6(4) . . . no
C71 C72 C74 120.9(5) . . . no
C71 C73 C75 120.4(5) . . . no
C72 C74 C76 121.7(5) . . . no
C73 C75 C76 121.8(6) . . . no
C74 C76 C75 116.6(5) . . . no
C74 C76 C77 121.6(6) . . . no
C75 C76 C77 121.7(6) . . . no
C76 C77 C78 115.8(8) . . . no
C77 C78 C79 108.8(10) . . . no
C78 C79 C80 111.6(12) . . . no
C78 C79 C80B 109.8(13) . . . no
C58 C81 C83 125.6(4) . . . no
C58 C81 C82 116.9(4) . . . no
C82 C81 C83 117.3(4) . . . no
C81 C82 C84 121.3(4) . . . no
C81 C83 C85 120.8(4) . . . no
C82 C84 C86 120.9(5) . . . no
C83 C85 C86 121.4(4) . . . no
C84 C86 C87 119.5(4) . . . no
C84 C86 C85 118.3(4) . . . no
C85 C86 C87 122.2(4) . . . no
C86 C87 C88 112.2(4) . . . no
C87 C88 C89 114.4(5) . . . no
C88 C89 C90 110.4(5) . . . no
C59 C91 C92 121.8(4) . . . no
C59 C91 C93 119.3(4) . . . no
C92 C91 C93 118.8(5) . . . no
C91 C92 C94 119.8(5) . . . no
C91 C93 C95 121.4(5) . . . no
C92 C94 C96 121.6(5) . . . no
C93 C95 C96 120.6(5) . . . no
C94 C96 C97 121.4(5) . . . no
C94 C96 C95 117.9(5) . . . no
C95 C96 C97 120.7(5) . . . no
C96 C97 C98 113.5(5) . . . no
C97 C98 C99 116.2(5) . . . no
C98 C99 C100 116.0(7) . . . no
C60 C101 C103 121.1(5) . . . no
C102 C101 C103 117.5(5) . . . no
C60 C101 C102 121.3(4) . . . no
C101 C102 C104 121.1(5) . . . no
C101 C103 C105 121.2(5) . . . no
C102 C104 C106 121.2(6) . . . no
C103 C105 C106 120.9(5) . . . no
C104 C106 C107 121.3(5) . . . no
C105 C106 C107 120.6(5) . . . no
C104 C106 C105 118.1(5) . . . no
C6 C7 H7 120.00 . . . no
C9 C7 H7 120.00 . . . no
C106 C107 C108 116.3(6) . . . no
C10A C108 C107 105.6(10) . . . no
C107 C108 C109 118.2(9) . . . no
C10 C8 H8 120.00 . . . no
C6 C8 H8 120.00 . . . no
C108 C109 C110 114.0(11) . . . no
C11 C9 H9 119.00 . . . no
C7 C9 H9 119.00 . . . no
C11 C10 H10 119.00 . . . no
C8 C10 H10 119.00 . . . no
C10B C10A H10I 101.00 . . . no
C10B C10A H10H 101.00 . . . no
H10H C10A H10I 105.00 . . . no
C108 C10A H10I 102.00 . . . no
C108 C10A H10H 102.00 . . . no
C10A C10B H10L 110.00 . . . no
H10K C10B H10L 110.00 . . . no
C10A C10B H10K 109.00 . . . no
H10J C10B H10L 109.00 . . . no
C10A C10B H10J 109.00 . . . no
H10J C10B H10K 110.00 . . . no
C11 C12 H30A 108.00 . . . no
C11 C12 H30D 109.00 . . . no
C13B C12 H30C 110.00 . . . no
C13B C12 H30D 109.00 . . . no
H30C C12 H30D 108.00 . . . no
H30A C12 H30B 107.00 . . . no
C11 C12 H30B 108.00 . . . no
C13 C12 H30A 108.00 . . . no
C13 C12 H30B 108.00 . . . no
C11 C12 H30C 110.00 . . . no
H13A C13 H13B 107.00 . . . no
C12 C13 H13A 108.00 . . . no
C14 C13 H13B 108.00 . . . no
C14 C13 H13A 108.00 . . . no
C12 C13 H13B 108.00 . . . no
C12 C13B H13D 108.00 . . . no
C12 C13B H13C 108.00 . . . no
C14B C13B H13C 108.00 . . . no
C14B C13B H13D 108.00 . . . no
H13C C13B H13D 107.00 . . . no
C15 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
H14C C14B H14D 108.00 . . . no
C15B C14B H14D 110.00 . . . no
C13B C14B H14C 110.00 . . . no
C13B C14B H14D 110.00 . . . no
C15B C14B H14C 110.00 . . . no
H15A C15 H15C 109.00 . . . no
C14 C15 H15C 110.00 . . . no
H15A C15 H15B 110.00 . . . no
C14 C15 H15B 110.00 . . . no
C14 C15 H15A 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H15D C15B H15E 110.00 . . . no
H15E C15B H15F 109.00 . . . no
C14B C15B H15E 109.00 . . . no
C14B C15B H15F 109.00 . . . no
H15D C15B H15F 109.00 . . . no
C14B C15B H15D 109.00 . . . no
C19 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no
C16 C18 H18 120.00 . . . no
C20 C18 H18 119.00 . . . no
C17 C19 H19 119.00 . . . no
C21 C19 H19 119.00 . . . no
C21 C20 H20 119.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C22 H32X 108.00 . . . no
H32W C22 H32Y 135.00 . . . no
H32W C22 H32X 107.00 . . . no
C21 C22 H32W 108.00 . . . no
C21 C22 H32Z 109.00 . . . no
C23 C22 H32W 108.00 . . . no
H32Y C22 H32Z 108.00 . . . no
C21 C22 H32Y 109.00 . . . no
C23B C22 H32Y 109.00 . . . no
C23B C22 H32Z 109.00 . . . no
C23 C22 H32Z 129.00 . . . no
C23 C22 H32X 108.00 . . . no
C23 C22 H32Y 76.00 . . . no
H32X C22 H32Z 75.00 . . . no
C23B C22 H32X 136.00 . . . no
C23B C22 H32W 79.00 . . . no
H23A C23 H23B 108.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 121.00 . . . no
H23B C23 H23C 84.00 . . . no
C24 C23 H23B 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C23B C23 H23B 145.00 . . . no
C24 C23 H23C 116.00 . . . no
C23B C23 H23C 62.00 . . . no
C24 C23 H23A 109.00 . . . no
C22 C23B H23A 119.00 . . . no
C23 C23B H23C 63.00 . . . no
C23 C23B H23D 160.00 . . . no
H23C C23B H23D 107.00 . . . no
C23 C23B H23A 77.00 . . . no
C22 C23B H23C 108.00 . . . no
C24B C23B H23C 108.00 . . . no
C22 C23B H23D 108.00 . . . no
H23A C23B H23D 95.00 . . . no
C24B C23B H23A 107.00 . . . no
C24B C23B H23D 108.00 . . . no
H24A C24 H24B 108.00 . . . no
C23 C24 H24B 110.00 . . . no
C23 C24 H24C 147.00 . . . no
C25 C24 H24A 109.00 . . . no
H24A C24 H24C 53.00 . . . no
C23 C24 H24A 109.00 . . . no
C25 C24 H24C 62.00 . . . no
C24B C24 H24C 62.00 . . . no
C24B C24 H24B 151.00 . . . no
C25 C24 H24B 109.00 . . . no
H24B C24 H24C 103.00 . . . no
C25 C24B H24C 46.00 . . . no
C25 C24B H24D 65.00 . . . no
C25B C24B H24C 110.00 . . . no
C25 C24B H24A 95.00 . . . no
C25B C24B H24A 60.00 . . . no
H24A C24B H24D 139.00 . . . no
H24C C24B H24D 108.00 . . . no
C25B C24B H24D 110.00 . . . no
C24 C24B H24D 119.00 . . . no
C23B C24B H24D 110.00 . . . no
H24A C24B H24C 52.00 . . . no
C23B C24B H24A 111.00 . . . no
C23B C24B H24C 110.00 . . . no
C24 C24B H24A 60.00 . . . no
H25A C25 H25B 110.00 . . . no
H24C C25 H25C 126.00 . . . no
H25A C25 H25C 110.00 . . . no
H24C C25 H25B 106.00 . . . no
H24C C25 H25A 95.00 . . . no
C24B C25 H25B 72.00 . . . no
C24B C25 H25C 136.00 . . . no
C24 C25 H25A 110.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24B C25 H25A 111.00 . . . no
C24B C25B H25D 110.00 . . . no
H25D C25B H25E 109.00 . . . no
H25E C25B H25F 109.00 . . . no
H24A C25B H25E 87.00 . . . no
H25D C25B H25F 110.00 . . . no
C24B C25B H25E 109.00 . . . no
H24A C25B H25F 140.00 . . . no
H24A C25B H25D 98.00 . . . no
C24B C25B H25F 109.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C27 H27 119.00 . . . no
C26 C28 H28 119.00 . . . no
C30 C28 H28 120.00 . . . no
C31 C29 H29 120.00 . . . no
C27 C29 H29 120.00 . . . no
C28 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C33 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C31 C32 H32A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
C34 C35 H35B 110.00 . . . no
H35B C35 H35C 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35A 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C39 C37 H37 119.00 . . . no
C36 C37 H37 119.00 . . . no
C40 C38 H38 120.00 . . . no
C36 C38 H38 120.00 . . . no
C41 C39 H39 119.00 . . . no
C37 C39 H39 119.00 . . . no
C38 C40 H40 118.00 . . . no
C41 C40 H40 118.00 . . . no
C41 C42 H42A 106.00 . . . no
C41 C42 H42B 106.00 . . . no
H42A C42 H42B 106.00 . . . no
C43 C42 H42B 106.00 . . . no
C43 C42 H42A 106.00 . . . no
C44 C43 H43A 108.00 . . . no
H43A C43 H43B 107.00 . . . no
C42 C43 H43B 108.00 . . . no
C42 C43 H43A 109.00 . . . no
C44 C43 H43B 109.00 . . . no
H44A C44 H44B 107.00 . . . no
C43 C44 H44B 107.00 . . . no
C45 C44 H44B 107.00 . . . no
C43 C44 H44A 107.00 . . . no
C45 C44 H44A 107.00 . . . no
C44 C45 H45C 109.00 . . . no
C44 C45 H45B 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C44 C45 H45A 110.00 . . . no
H45A C45 H45B 110.00 . . . no
H45A C45 H45C 109.00 . . . no
C49 C47 H47 119.00 . . . no
C46 C47 H47 120.00 . . . no
C46 C48 H48 120.00 . . . no
C50 C48 H48 119.00 . . . no
C47 C49 H49 119.00 . . . no
C51 C49 H49 119.00 . . . no
C51 C50 H50 119.00 . . . no
C48 C50 H50 119.00 . . . no
C51 C52 H52B 109.00 . . . no
C51 C52 H52A 109.00 . . . no
H52A C52 H52B 108.00 . . . no
C53 C52 H52A 109.00 . . . no
C53 C52 H52B 109.00 . . . no
C54 C53 H30E 108.00 . . . no
C54 C53 H30F 108.00 . . . no
H30E C53 H30F 107.00 . . . no
C54B C53 H30G 104.00 . . . no
C52 C53 H30G 106.00 . . . no
C52 C53 H30H 106.00 . . . no
H30G C53 H30H 106.00 . . . no
C54B C53 H30H 105.00 . . . no
C52 C53 H30F 108.00 . . . no
C52 C53 H30E 108.00 . . . no
C55 C54 H54B 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C55 C54 H54A 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
H54C C54B H54D 108.00 . . . no
C55B C54B H54C 110.00 . . . no
C53 C54B H54C 110.00 . . . no
C53 C54B H54D 110.00 . . . no
C55B C54B H54D 110.00 . . . no
H55B C55 H55C 110.00 . . . no
H55A C55 H55C 110.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 110.00 . . . no
H55A C55 H55B 109.00 . . . no
C54 C55 H55A 109.00 . . . no
H55E C55B H55F 110.00 . . . no
H55D C55B H55E 109.00 . . . no
C54B C55B H55E 109.00 . . . no
H55D C55B H55F 110.00 . . . no
C54B C55B H55D 109.00 . . . no
C54B C55B H55F 110.00 . . . no
C64 C62 H62 119.00 . . . no
C61 C62 H62 119.00 . . . no
C65 C63 H63 119.00 . . . no
C61 C63 H63 120.00 . . . no
C66 C64 H64 120.00 . . . no
C62 C64 H64 120.00 . . . no
C66 C65 H65 119.00 . . . no
C63 C65 H65 119.00 . . . no
C66 C67 H67A 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C68 C67 H67B 109.00 . . . no
H67A C67 H67B 108.00 . . . no
C66 C67 H67B 109.00 . . . no
C69 C68 H68B 109.00 . . . no
C67 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C69 C68 H68A 109.00 . . . no
C68 C69 H69A 109.00 . . . no
H69A C69 H69B 108.00 . . . no
C70 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
C70 C69 H69B 109.00 . . . no
H70A C70 H70C 110.00 . . . no
H70A C70 H70B 110.00 . . . no
C69 C70 H70A 109.00 . . . no
C69 C70 H70C 110.00 . . . no
H70B C70 H70C 109.00 . . . no
C69 C70 H70B 109.00 . . . no
C74 C72 H72 119.00 . . . no
C71 C72 H72 120.00 . . . no
C71 C73 H73 120.00 . . . no
C75 C73 H73 120.00 . . . no
C76 C74 H74 119.00 . . . no
C72 C74 H74 119.00 . . . no
C76 C75 H75 119.00 . . . no
C73 C75 H75 119.00 . . . no
H77A C77 H77B 107.00 . . . no
C78 C77 H77B 108.00 . . . no
C76 C77 H77A 108.00 . . . no
C78 C77 H77A 108.00 . . . no
C76 C77 H77B 109.00 . . . no
C77 C78 H78A 110.00 . . . no
H78A C78 H78B 108.00 . . . no
C79 C78 H78B 110.00 . . . no
C77 C78 H78B 110.00 . . . no
C79 C78 H78A 110.00 . . . no
C80 C79 H30J 109.00 . . . no
C80B C79 H30L 104.00 . . . no
C78 C79 H30L 111.00 . . . no
H30K C79 H30L 111.00 . . . no
C80 C79 H30I 109.00 . . . no
C78 C79 H30K 112.00 . . . no
C78 C79 H30I 109.00 . . . no
C80B C79 H30K 107.00 . . . no
C78 C79 H30J 109.00 . . . no
H30I C79 H30J 108.00 . . . no
C79 C80 H80B 109.00 . . . no
C79 C80 H80A 109.00 . . . no
H80A C80 H80B 109.00 . . . no
H80A C80 H80C 109.00 . . . no
C79 C80 H80C 110.00 . . . no
H80B C80 H80C 110.00 . . . no
H80E C80B H80F 109.00 . . . no
H80D C80B H80F 109.00 . . . no
C79 C80B H80D 109.00 . . . no
H80D C80B H80E 109.00 . . . no
C79 C80B H80E 110.00 . . . no
C79 C80B H80F 110.00 . . . no
C81 C82 H82 119.00 . . . no
C84 C82 H82 119.00 . . . no
C85 C83 H83 120.00 . . . no
C81 C83 H83 120.00 . . . no
C86 C84 H84 120.00 . . . no
C82 C84 H84 120.00 . . . no
C83 C85 H85 119.00 . . . no
C86 C85 H85 119.00 . . . no
C88 C87 H87B 109.00 . . . no
H87A C87 H87B 108.00 . . . no
C86 C87 H87A 109.00 . . . no
C88 C87 H87A 109.00 . . . no
C86 C87 H87B 109.00 . . . no
H88A C88 H88B 108.00 . . . no
C87 C88 H88A 109.00 . . . no
C89 C88 H88A 109.00 . . . no
C89 C88 H88B 109.00 . . . no
C87 C88 H88B 109.00 . . . no
C90 C89 H89B 109.00 . . . no
H89A C89 H89B 108.00 . . . no
C88 C89 H89A 110.00 . . . no
C90 C89 H89A 110.00 . . . no
C88 C89 H89B 110.00 . . . no
H90A C90 H90C 109.00 . . . no
H90A C90 H90B 109.00 . . . no
C89 C90 H90A 110.00 . . . no
C89 C90 H90B 110.00 . . . no
C89 C90 H90C 110.00 . . . no
H90B C90 H90C 109.00 . . . no
C94 C92 H92 120.00 . . . no
C91 C92 H92 120.00 . . . no
C95 C93 H93 119.00 . . . no
C91 C93 H93 119.00 . . . no
C96 C94 H94 119.00 . . . no
C92 C94 H94 119.00 . . . no
C93 C95 H95 120.00 . . . no
C96 C95 H95 120.00 . . . no
C96 C97 H97A 109.00 . . . no
C96 C97 H97B 109.00 . . . no
H97A C97 H97B 108.00 . . . no
C98 C97 H97B 109.00 . . . no
C98 C97 H97A 109.00 . . . no
C97 C98 H98B 108.00 . . . no
C97 C98 H98A 108.00 . . . no
H98A C98 H98B 107.00 . . . no
C99 C98 H98A 108.00 . . . no
C99 C98 H98B 108.00 . . . no
H99A C99 H99B 107.00 . . . no
C98 C99 H99B 108.00 . . . no
C100 C99 H99B 108.00 . . . no
C100 C99 H99A 108.00 . . . no
C98 C99 H99A 108.00 . . . no
H10B C100 H10C 109.00 . . . no
C99 C100 H10B 109.00 . . . no
C99 C100 H10A 110.00 . . . no
H10A C100 H10C 109.00 . . . no
C99 C100 H10C 109.00 . . . no
H10A C100 H10B 110.00 . . . no
C101 C102 H102 120.00 . . . no
C104 C102 H102 119.00 . . . no
C105 C103 H103 119.00 . . . no
C101 C103 H103 119.00 . . . no
C106 C104 H104 119.00 . . . no
C102 C104 H104 119.00 . . . no
C103 C105 H105 120.00 . . . no
C106 C105 H105 120.00 . . . no
C108 C107 H10D 108.00 . . . no
C108 C107 H10E 108.00 . . . no
C106 C107 H10D 108.00 . . . no
C106 C107 H10E 108.00 . . . no
H10D C107 H10E 107.00 . . . no
C109 C108 H30N 108.00 . . . no
C109 C108 H30M 108.00 . . . no
C107 C108 H30N 108.00 . . . no
C107 C108 H30P 112.00 . . . no
C107 C108 H30M 108.00 . . . no
H30M C108 H30N 107.00 . . . no
C107 C108 H30O 111.00 . . . no
H30O C108 H30P 109.00 . . . no
C10A C108 H30O 110.00 . . . no
C10A C108 H30P 110.00 . . . no
C110 C109 H10F 109.00 . . . no
H10F C109 H10G 108.00 . . . no
C108 C109 H10G 109.00 . . . no
C110 C109 H10G 109.00 . . . no
C108 C109 H10F 109.00 . . . no
H11B C110 H11C 109.00 . . . no
C109 C110 H11B 109.00 . . . no
C109 C110 H11A 109.00 . . . no
C109 C110 H11C 110.00 . . . no
H11A C110 H11B 109.00 . . . no
H11A C110 H11C 110.00 . . . no
C17B C17A C178 106.4(18) . . . no
C18B C18A C188 122(2) . . . no
C198 C19B C200 110.7(18) . . . no
Fe1 C221 O1 176.6(5) . . . yes
C21B C21A C217 125.2(15) . . . no
C21B C21A C218 80.9(16) . . . no
C21B C21A C219 62.6(17) . . . no
C21B C21A C220 47.9(16) . . . no
C217 C21A C218 60.9(12) . . . no
C217 C21A C219 148(2) . . . no
C217 C21A C220 149(2) . . . no
C218 C21A C219 94(2) . . . no
C218 C21A C220 129(2) . . . no
C219 C21A C220 62(2) . . . no
C21A C21B C21C 123.6(16) . . . no
C21A C21B C220 78(2) . . . no
C21C C21B C218 132.0(13) . . . no
C21C C21B C219 89.6(14) . . . no
C21C C21B C220 72(2) . . . no
C219 C21B C220 72(2) . . . no
C218 C21B C220 120(2) . . . no
C218 C21B C219 57.3(11) . . . no
C21B C21C C220 48.3(13) . . . no
Fe1 C222 O2 177.2(4) . . . yes
Fe2 C223 O3 179.0(5) . . . yes
Fe2 C224 O4 175.5(5) . . . yes
Fe3 C111 C115 72.6(3) . . . yes
C112 C111 C116 126.6(4) . . . no
Fe3 C111 C116 128.3(3) . . . yes
C112 C111 C115 108.2(4) . . . no
Fe3 C111 C112 68.7(3) . . . yes
C115 C111 C116 125.1(5) . . . no
Fe3 C112 C126 132.8(3) . . . yes
C111 C112 C126 126.5(4) . . . no
C113 C112 C126 124.0(5) . . . no
C111 C112 C113 108.6(4) . . . no
Fe3 C112 C111 71.6(2) . . . yes
Fe3 C112 C113 70.3(2) . . . yes
C112 C113 C114 107.6(5) . . . no
C112 C113 C136 126.7(4) . . . no
C114 C113 C136 125.6(4) . . . no
Fe3 C113 C114 70.3(3) . . . yes
Fe3 C113 C136 128.2(3) . . . yes
Fe3 C113 C112 70.2(3) . . . yes
Fe3 C114 C113 69.6(2) . . . yes
Fe3 C114 C115 73.3(3) . . . yes
C115 C114 C146 125.3(4) . . . no
Fe3 C114 C146 133.2(3) . . . yes
C113 C114 C115 108.4(4) . . . no
C113 C114 C146 125.0(5) . . . no
Fe3 C115 C111 68.8(3) . . . yes
Fe3 C115 C114 67.5(3) . . . yes
Fe3 C115 C156 135.1(3) . . . yes
C114 C115 C156 125.2(4) . . . no
C111 C115 C156 127.1(5) . . . no
C111 C115 C114 107.2(4) . . . no
C154 C15C H15M 110.00 . . . no
H15K C15C H15M 110.00 . . . no
H15K C15C H30Q 110.00 . . . no
H15K C15C H15L 109.00 . . . no
C154 C15C H15L 109.00 . . . no
H15M C15C H30Q 128.00 . . . no
C154 C15C H15K 109.00 . . . no
H15L C15C H15M 109.00 . . . no
H15L C15C H30Q 87.00 . . . no
C111 C116 C117 122.7(4) . . . no
C111 C116 C118 119.0(4) . . . no
C117 C116 C118 118.1(5) . . . no
C116 C117 C119 119.4(5) . . . no
H17E C17A H17F 109.00 . . . no
C178 C17A H17F 110.00 . . . no
C17B C17A H17E 110.00 . . . no
C17B C17A H17F 111.00 . . . no
C178 C17A H17E 110.00 . . . no
H17G C17B H17I 109.00 . . . no
H17H C17B H17I 109.00 . . . no
H17G C17B H17H 110.00 . . . no
C17A C17B H17G 109.00 . . . no
C17A C17B H17H 110.00 . . . no
C17A C17B H17I 109.00 . . . no
C116 C118 C120 120.2(5) . . . no
C188 C18A H18Z 107.00 . . . no
H18D C18A H18Z 107.00 . . . no
C188 C18A H18D 107.00 . . . no
C18B C18A H18Z 107.00 . . . no
C18B C18A H18D 107.00 . . . no
C18A C18B H18F 109.00 . . . no
H18E C18B H18F 109.00 . . . no
C18A C18B H18E 109.00 . . . no
H18F C18B H18G 110.00 . . . no
C18A C18B H18G 109.00 . . . no
H18E C18B H18G 110.00 . . . no
C117 C119 C121 122.7(6) . . . no
C200 C19B H19F 110.00 . . . no
H19E C19B H19F 108.00 . . . no
C200 C19B H19E 109.00 . . . no
C198 C19B H19F 110.00 . . . no
C198 C19B H19E 110.00 . . . no
C118 C120 C121 122.4(5) . . . no
C119 C121 C122 120.9(6) . . . no
C119 C121 C120 117.3(5) . . . no
C120 C121 C122 121.8(6) . . . no
C21B C21A H21I 106.00 . . . no
C219 C21A H21G 54.00 . . . no
C219 C21A H21H 100.00 . . . no
C217 C21A H21H 106.00 . . . no
C217 C21A H21I 106.00 . . . no
C218 C21A H21G 117.00 . . . no
C218 C21A H21H 166.00 . . . no
C218 C21A H21I 83.00 . . . no
C21B C21A H21H 106.00 . . . no
H21H C21A H21I 106.00 . . . no
C217 C21A H21G 118.00 . . . no
C219 C21A H21I 47.00 . . . no
C220 C21A H21G 86.00 . . . no
C220 C21A H21H 60.00 . . . no
C220 C21A H21I 105.00 . . . no
H21G C21A H21H 72.00 . . . no
C21B C21A H21G 114.00 . . . no
C21A C21B H22Z 121.00 . . . no
C21C C21B H21J 106.00 . . . no
C21C C21B H21K 107.00 . . . no
C21C C21B H22Z 56.00 . . . no
C218 C21B H21J 122.00 . . . no
C218 C21B H21K 64.00 . . . no
C218 C21B H22Z 163.00 . . . no
H21J C21B H22Z 52.00 . . . no
H21K C21B H22Z 131.00 . . . no
C21A C21B H21K 106.00 . . . no
C219 C21B H21K 112.00 . . . no
C219 C21B H22Z 113.00 . . . no
C220 C21B H21J 71.00 . . . no
C220 C21B H21K 176.00 . . . no
H21J C21B H21K 106.00 . . . no
C219 C21B H21J 132.00 . . . no
C21A C21B H21J 106.00 . . . no
C21B C21C H21N 110.00 . . . no
C21B C21C H22Z 48.00 . . . no
C21B C21C H21M 109.00 . . . no
C220 C21C H21M 126.00 . . . no
C220 C21C H21N 61.00 . . . no
C220 C21C H21L 124.00 . . . no
C21B C21C H21L 110.00 . . . no
H21L C21C H21M 109.00 . . . no
H21L C21C H21N 109.00 . . . no
H21L C21C H22Z 90.00 . . . no
H21M C21C H21N 110.00 . . . no
H21M C21C H22Z 156.00 . . . no
H21N C21C H22Z 76.00 . . . no
C121 C122 C123 114.2(6) . . . no
C122 C123 C124 118.4(8) . . . no
C123 C124 C125 113.0(11) . . . no
C112 C126 C128 123.8(4) . . . no
C112 C126 C127 118.3(4) . . . no
C127 C126 C128 117.7(4) . . . no
C126 C127 C129 121.6(5) . . . no
C126 C128 C130 120.4(5) . . . no
C127 C129 C131 121.4(5) . . . no
C128 C130 C131 121.7(4) . . . no
C129 C131 C130 117.2(5) . . . no
C129 C131 C132 120.1(5) . . . no
C130 C131 C132 122.7(4) . . . no
C131 C132 C133 112.6(4) . . . no
C132 C133 C134 115.3(5) . . . no
C133 C134 C135 111.6(6) . . . no
C113 C136 C138 123.2(4) . . . no
C137 C136 C138 117.0(5) . . . no
C113 C136 C137 119.6(4) . . . no
C136 C137 C139 121.2(5) . . . no
C136 C138 C140 121.1(5) . . . no
C137 C139 C141 122.0(5) . . . no
C138 C140 C141 121.8(5) . . . no
C139 C141 C142 121.8(5) . . . no
C140 C141 C142 121.2(5) . . . no
C139 C141 C140 116.8(5) . . . no
C141 C142 C143 112.0(6) . . . no
C142 C143 C144 115.5(7) . . . no
C143 C144 C145 110.3(8) . . . no
C114 C146 C147 125.1(4) . . . no
C114 C146 C148 117.8(4) . . . no
C147 C146 C148 117.1(4) . . . no
C146 C147 C149 120.4(5) . . . no
C146 C148 C150 121.9(5) . . . no
C147 C149 C151 121.8(5) . . . no
C148 C150 C151 120.8(5) . . . no
C149 C151 C152 121.3(5) . . . no
C150 C151 C152 120.9(4) . . . no
C149 C151 C150 117.8(5) . . . no
C151 C152 C153 113.5(4) . . . no
C152 C153 C154 113.8(5) . . . no
C153 C154 C155 111.3(7) . . . no
C15C C154 C153 111.9(6) . . . no
C15C C154 C155 121.6(9) . . . no
C115 C156 C157 122.0(5) . . . no
C115 C156 C158 119.6(5) . . . no
C157 C156 C158 118.2(5) . . . no
C156 C157 C159 119.7(5) . . . no
C156 C158 C160 120.2(6) . . . no
C157 C159 C161 122.2(6) . . . no
C158 C160 C161 121.3(6) . . . no
C160 C161 C162 118.5(6) . . . no
C159 C161 C160 118.3(5) . . . no
C159 C161 C162 123.2(7) . . . no
C161 C162 C163 118.4(7) . . . no
C162 C163 C164 116.9(8) . . . no
C163 C164 C165 120.6(8) . . . no
C170 C166 C171 124.7(5) . . . no
Fe4 C166 C170 69.3(2) . . . yes
Fe4 C166 C171 133.4(3) . . . yes
C167 C166 C171 126.1(4) . . . no
C167 C166 C170 108.8(4) . . . no
Fe4 C166 C167 68.8(2) . . . yes
Fe4 C167 C166 72.1(3) . . . yes
C166 C167 C168 106.7(4) . . . no
C166 C167 C181 127.5(4) . . . no
C168 C167 C181 125.3(5) . . . no
Fe4 C167 C168 69.2(2) . . . yes
Fe4 C167 C181 130.1(3) . . . yes
C167 C168 C191 126.5(5) . . . no
Fe4 C168 C167 70.8(2) . . . yes
Fe4 C168 C169 69.9(3) . . . yes
C167 C168 C169 108.4(4) . . . no
C169 C168 C191 124.8(4) . . . no
Fe4 C168 C191 130.1(3) . . . yes
C168 C169 C201 126.6(4) . . . no
Fe4 C169 C201 131.9(3) . . . yes
Fe4 C169 C168 70.5(2) . . . yes
Fe4 C169 C170 71.3(2) . . . yes
C170 C169 C201 124.9(5) . . . no
C168 C169 C170 107.6(4) . . . no
C166 C170 C169 108.4(4) . . . no
C169 C170 C211 123.6(4) . . . no
Fe4 C170 C211 133.1(3) . . . yes
C166 C170 C211 127.1(4) . . . no
Fe4 C170 C169 68.9(3) . . . yes
Fe4 C170 C166 72.4(3) . . . yes
C166 C171 C172 120.2(4) . . . no
C172 C171 C173 118.7(4) . . . no
C166 C171 C173 121.0(4) . . . no
C171 C172 C174 120.8(5) . . . no
C171 C173 C175 119.7(5) . . . no
C172 C174 C176 121.7(5) . . . no
C173 C175 C176 121.3(5) . . . no
C174 C176 C177 120.0(5) . . . no
C174 C176 C175 117.8(5) . . . no
C175 C176 C177 122.1(6) . . . no
C176 C177 C178 115.1(6) . . . no
C177 C178 C179 117.1(8) . . . no
C17A C178 C177 107.5(14) . . . no
C178 C179 C180 115.9(10) . . . no
C167 C181 C182 122.5(5) . . . no
C167 C181 C183 119.3(5) . . . no
C182 C181 C183 118.2(6) . . . no
C181 C182 C184 120.5(7) . . . no
C181 C183 C185 120.4(6) . . . no
C182 C184 C186 122.9(7) . . . no
C183 C185 C186 121.3(7) . . . no
C185 C186 C187 124.4(8) . . . no
C184 C186 C185 116.7(7) . . . no
C184 C186 C187 118.9(9) . . . no
C186 C187 C188 115.0(10) . . . no
C187 C188 C189 116.9(12) . . . no
C18A C188 C187 143.5(16) . . . no
C188 C189 C190 111.7(15) . . . no
C192 C191 C193 117.3(5) . . . no
C168 C191 C192 123.2(4) . . . no
C168 C191 C193 119.2(4) . . . no
C191 C192 C194 120.6(5) . . . no
C191 C193 C195 121.6(5) . . . no
C192 C194 C196 121.6(5) . . . no
C193 C195 C196 121.4(5) . . . no
C194 C196 C195 117.5(5) . . . no
C194 C196 C197 124.0(6) . . . no
C195 C196 C197 118.5(5) . . . no
C196 C197 C198 121.4(9) . . . no
C19B C198 C197 121.1(17) . . . no
C197 C198 C199 110.5(10) . . . no
C198 C199 C200 111.3(12) . . . no
C169 C201 C202 123.7(4) . . . no
C169 C201 C203 117.8(4) . . . no
C202 C201 C203 118.2(4) . . . no
C201 C202 C204 119.8(4) . . . no
C201 C203 C205 120.9(4) . . . no
C202 C204 C206 122.3(4) . . . no
C203 C205 C206 121.2(5) . . . no
C204 C206 C207 123.1(4) . . . no
C204 C206 C205 117.7(4) . . . no
C205 C206 C207 119.3(4) . . . no
C206 C207 C208 112.4(4) . . . no
C207 C208 C209 115.4(5) . . . no
C208 C209 C210 114.2(6) . . . no
C212 C211 C213 117.9(5) . . . no
C170 C211 C213 119.6(4) . . . no
C170 C211 C212 122.4(4) . . . no
C211 C212 C214 120.7(5) . . . no
C211 C213 C215 120.8(5) . . . no
C212 C214 C216 121.7(5) . . . no
C213 C215 C216 120.6(5) . . . no
C215 C216 C217 120.9(6) . . . no
C214 C216 C215 118.2(5) . . . no
C214 C216 C217 120.9(6) . . . no
C21A C217 C218 46.2(10) . . . no
C216 C217 C218 124.1(10) . . . no
C21A C217 C216 105.4(9) . . . no
C116 C117 H117 120.00 . . . no
C119 C117 H117 120.00 . . . no
C21B C218 C217 116.6(12) . . . no
C21B C218 C219 47.4(9) . . . no
C217 C218 C219 105.5(13) . . . no
C21A C218 C217 73.0(14) . . . no
C120 C118 H118 120.00 . . . no
C21A C218 C21B 56.9(13) . . . no
C116 C118 H118 120.00 . . . no
C21A C219 C21B 82.1(19) . . . no
C218 C219 C220 120.6(19) . . . no
C117 C119 H119 119.00 . . . no
C21A C219 C218 51.3(17) . . . no
C121 C119 H119 119.00 . . . no
C21B C219 C220 54.7(17) . . . no
C21A C219 C220 89(2) . . . no
C21B C219 C218 75.3(12) . . . no
C121 C120 H120 119.00 . . . no
C21A C220 C21C 101(2) . . . no
C21B C220 C219 53.6(15) . . . no
C118 C120 H120 119.00 . . . no
C21A C220 C21B 54.6(15) . . . no
C21C C220 C219 77(2) . . . no
C21B C220 C21C 60.0(18) . . . no
C121 C122 H12A 109.00 . . . no
C123 C122 H12B 109.00 . . . no
H12A C122 H12B 108.00 . . . no
C121 C122 H12B 109.00 . . . no
C123 C122 H12A 109.00 . . . no
H12C C123 H12D 107.00 . . . no
C122 C123 H12D 108.00 . . . no
C124 C123 H12C 108.00 . . . no
C122 C123 H12C 108.00 . . . no
C124 C123 H12D 108.00 . . . no
C123 C124 H12F 109.00 . . . no
C125 C124 H12E 109.00 . . . no
C123 C124 H12E 109.00 . . . no
H12E C124 H12F 108.00 . . . no
C125 C124 H12F 109.00 . . . no
H12H C125 H12I 109.00 . . . no
H12G C125 H12I 110.00 . . . no
C124 C125 H12G 110.00 . . . no
Fe3 C225 O5 177.7(4) . . . yes
H12G C125 H12H 110.00 . . . no
C124 C125 H12I 109.00 . . . no
C124 C125 H12H 109.00 . . . no
Fe3 C226 O6 177.0(4) . . . yes
Fe4 C227 O7 177.3(5) . . . yes
C126 C127 H127 119.00 . . . no
C129 C127 H127 119.00 . . . no
Fe4 C228 O8 177.1(4) . . . yes
C130 C128 H128 120.00 . . . no
C126 C128 H128 120.00 . . . no
C127 C129 H129 119.00 . . . no
C131 C129 H129 119.00 . . . no
C131 C130 H130 119.00 . . . no
C128 C130 H130 119.00 . . . no
C133 C132 H13W 109.00 . . . no
C133 C132 H13X 109.00 . . . no
H13W C132 H13X 108.00 . . . no
C131 C132 H13X 109.00 . . . no
C131 C132 H13W 109.00 . . . no
C134 C133 H13Z 108.00 . . . no
H13Y C133 H13Z 108.00 . . . no
C132 C133 H13Z 109.00 . . . no
C134 C133 H13Y 108.00 . . . no
C132 C133 H13Y 108.00 . . . no
C133 C134 H13E 109.00 . . . no
C133 C134 H13F 109.00 . . . no
H13E C134 H13F 108.00 . . . no
C135 C134 H13E 109.00 . . . no
C135 C134 H13F 109.00 . . . no
C134 C135 H13H 109.00 . . . no
C134 C135 H13I 109.00 . . . no
H13G C135 H13H 109.00 . . . no
H13G C135 H13I 110.00 . . . no
C134 C135 H13G 109.00 . . . no
H13H C135 H13I 109.00 . . . no
C139 C137 H137 119.00 . . . no
C136 C137 H137 119.00 . . . no
C136 C138 H138 120.00 . . . no
C140 C138 H138 119.00 . . . no
C137 C139 H139 119.00 . . . no
C141 C139 H139 119.00 . . . no
C138 C140 H140 119.00 . . . no
C141 C140 H140 119.00 . . . no
C143 C142 H14S 109.00 . . . no
C141 C142 H14R 109.00 . . . no
H14R C142 H14S 108.00 . . . no
C143 C142 H14R 109.00 . . . no
C141 C142 H14S 109.00 . . . no
C142 C143 H14F 108.00 . . . no
C142 C143 H14E 108.00 . . . no
H14E C143 H14F 108.00 . . . no
C144 C143 H14E 109.00 . . . no
C144 C143 H14F 108.00 . . . no
C143 C144 H14G 110.00 . . . no
C145 C144 H14H 110.00 . . . no
C143 C144 H14H 110.00 . . . no
C145 C144 H14G 110.00 . . . no
H14G C144 H14H 108.00 . . . no
C144 C145 H14K 110.00 . . . no
H14I C145 H14J 109.00 . . . no
H14J C145 H14K 109.00 . . . no
C144 C145 H14J 109.00 . . . no
H14I C145 H14K 109.00 . . . no
C144 C145 H14I 110.00 . . . no
C146 C147 H147 120.00 . . . no
C149 C147 H147 120.00 . . . no
C150 C148 H148 119.00 . . . no
C146 C148 H148 119.00 . . . no
C147 C149 H149 119.00 . . . no
C151 C149 H149 119.00 . . . no
C151 C150 H150 119.00 . . . no
C148 C150 H150 120.00 . . . no
H15W C152 H15X 108.00 . . . no
C153 C152 H15X 109.00 . . . no
C151 C152 H15W 109.00 . . . no
C151 C152 H15X 109.00 . . . no
C153 C152 H15W 109.00 . . . no
C154 C153 H15Y 109.00 . . . no
C154 C153 H15Z 109.00 . . . no
H15Y C153 H15Z 108.00 . . . no
C152 C153 H15Z 109.00 . . . no
C152 C153 H15Y 109.00 . . . no
H30Q C154 H30R 108.00 . . . no
H30Q C154 H30S 125.00 . . . no
H30Q C154 H30T 95.00 . . . no
C15C C154 H30R 91.00 . . . no
C15C C154 H30S 109.00 . . . no
C15C C154 H30T 109.00 . . . no
C153 C154 H30Q 109.00 . . . no
C153 C154 H30R 109.00 . . . no
C153 C154 H30S 109.00 . . . no
C153 C154 H30T 109.00 . . . no
C155 C154 H30Q 109.00 . . . no
C155 C154 H30R 109.00 . . . no
C155 C154 H30S 91.00 . . . no
H30S C154 H30T 108.00 . . . no
H30R C154 H30T 125.00 . . . no
H15J C155 H30T 87.00 . . . no
C154 C155 H15I 110.00 . . . no
C154 C155 H15J 110.00 . . . no
C154 C155 H15H 109.00 . . . no
H15I C155 H30T 129.00 . . . no
H15H C155 H15J 109.00 . . . no
H15H C155 H30T 109.00 . . . no
H15H C155 H15I 109.00 . . . no
H15I C155 H15J 110.00 . . . no
C159 C157 H157 120.00 . . . no
C156 C157 H157 120.00 . . . no
C156 C158 H158 120.00 . . . no
C160 C158 H158 120.00 . . . no
C157 C159 H159 119.00 . . . no
C161 C159 H159 119.00 . . . no
C158 C160 H160 119.00 . . . no
C161 C160 H160 119.00 . . . no
C161 C162 H16A 108.00 . . . no
C161 C162 H16B 108.00 . . . no
C163 C162 H16B 108.00 . . . no
H16A C162 H16B 107.00 . . . no
C163 C162 H16A 108.00 . . . no
C162 C163 H16R 108.00 . . . no
C162 C163 H16S 108.00 . . . no
C164 C163 H16S 108.00 . . . no
H16R C163 H16S 107.00 . . . no
C164 C163 H16R 108.00 . . . no
C163 C164 H16C 107.00 . . . no
C163 C164 H16D 107.00 . . . no
C165 C164 H16C 107.00 . . . no
C165 C164 H16D 107.00 . . . no
H16C C164 H16D 107.00 . . . no
C164 C165 H16E 110.00 . . . no
C164 C165 H16F 110.00 . . . no
H16F C165 H16G 109.00 . . . no
H16E C165 H16G 109.00 . . . no
H16E C165 H16F 109.00 . . . no
C164 C165 H16G 110.00 . . . no
C171 C172 H172 120.00 . . . no
C174 C172 H172 120.00 . . . no
C171 C173 H173 120.00 . . . no
C175 C173 H173 120.00 . . . no
C172 C174 H174 119.00 . . . no
C176 C174 H174 119.00 . . . no
C176 C175 H175 119.00 . . . no
C173 C175 H175 119.00 . . . no
C178 C177 H17B 108.00 . . . no
H17A C177 H17B 108.00 . . . no
C176 C177 H17B 108.00 . . . no
C178 C177 H17A 108.00 . . . no
C176 C177 H17A 109.00 . . . no
C17A C178 H30X 110.00 . . . no
H30W C178 H30X 109.00 . . . no
H30U C178 H30V 107.00 . . . no
C17A C178 H30W 110.00 . . . no
C177 C178 H30U 108.00 . . . no
C177 C178 H30V 108.00 . . . no
C177 C178 H30W 110.00 . . . no
C177 C178 H30X 110.00 . . . no
C179 C178 H30U 108.00 . . . no
C179 C178 H30V 108.00 . . . no
C180 C179 H17D 108.00 . . . no
H17C C179 H17D 107.00 . . . no
C178 C179 H17D 108.00 . . . no
C180 C179 H17C 108.00 . . . no
C178 C179 H17C 108.00 . . . no
C179 C180 H18A 109.00 . . . no
C179 C180 H18B 109.00 . . . no
H18B C180 H18C 110.00 . . . no
C179 C180 H18C 109.00 . . . no
H18A C180 H18B 110.00 . . . no
H18A C180 H18C 110.00 . . . no
C181 C182 H182 120.00 . . . no
C184 C182 H182 120.00 . . . no
C185 C183 H183 120.00 . . . no
C181 C183 H183 120.00 . . . no
C182 C184 H184 119.00 . . . no
C186 C184 H184 119.00 . . . no
C186 C185 H185 119.00 . . . no
C183 C185 H185 119.00 . . . no
C186 C187 H18V 109.00 . . . no
C188 C187 H18W 109.00 . . . no
C186 C187 H18W 109.00 . . . no
C188 C187 H18V 108.00 . . . no
H18V C187 H18W 107.00 . . . no
C187 C188 H32G 101.00 . . . no
C187 C188 H32H 101.00 . . . no
C189 C188 H32F 108.00 . . . no
H32E C188 H32F 107.00 . . . no
C189 C188 H32E 108.00 . . . no
C187 C188 H32E 108.00 . . . no
C187 C188 H32F 108.00 . . . no
H32G C188 H32H 105.00 . . . no
C18A C188 H32G 102.00 . . . no
C18A C188 H32H 100.00 . . . no
C188 C189 H18X 109.00 . . . no
C190 C189 H18Y 109.00 . . . no
C188 C189 H18Y 109.00 . . . no
C190 C189 H18X 109.00 . . . no
H18X C189 H18Y 108.00 . . . no
H19V C190 H19X 109.00 . . . no
H19W C190 H19X 109.00 . . . no
C189 C190 H19V 109.00 . . . no
C189 C190 H19W 109.00 . . . no
H19V C190 H19W 110.00 . . . no
C189 C190 H19X 109.00 . . . no
C194 C192 H192 120.00 . . . no
C191 C192 H192 120.00 . . . no
C191 C193 H193 119.00 . . . no
C195 C193 H193 119.00 . . . no
C196 C194 H194 119.00 . . . no
C192 C194 H194 119.00 . . . no
C193 C195 H195 119.00 . . . no
C196 C195 H195 119.00 . . . no
C196 C197 H19A 107.00 . . . no
C196 C197 H19B 107.00 . . . no
H19A C197 H19B 107.00 . . . no
C198 C197 H19A 107.00 . . . no
C198 C197 H19B 107.00 . . . no
C197 C198 H31B 109.00 . . . no
C197 C198 H31C 107.00 . . . no
C197 C198 H31D 107.00 . . . no
C199 C198 H31A 110.00 . . . no
C197 C198 H31A 110.00 . . . no
C19B C198 H31D 106.00 . . . no
H31C C198 H31D 107.00 . . . no
H31A C198 H31B 108.00 . . . no
C19B C198 H31C 108.00 . . . no
C199 C198 H31B 110.00 . . . no
C198 C199 H19C 109.00 . . . no
C198 C199 H19D 109.00 . . . no
H19C C199 H19D 108.00 . . . no
C200 C199 H19C 109.00 . . . no
C200 C199 H19D 109.00 . . . no
C199 C200 H31K 109.00 . . . no
H31I C200 H31J 109.00 . . . no
H31I C200 H31K 109.00 . . . no
H31J C200 H31K 109.00 . . . no
C199 C200 H31I 109.00 . . . no
C199 C200 H31J 109.00 . . . no
C19B C200 H31M 110.00 . . . no
C19B C200 H31N 109.00 . . . no
H31L C200 H31M 110.00 . . . no
H31L C200 H31N 109.00 . . . no
H31M C200 H31N 109.00 . . . no
C19B C200 H31L 109.00 . . . no
C201 C202 H202 120.00 . . . no
C204 C202 H202 120.00 . . . no
C201 C203 H203 119.00 . . . no
C205 C203 H203 120.00 . . . no
C206 C204 H204 119.00 . . . no
C202 C204 H204 119.00 . . . no
C203 C205 H205 119.00 . . . no
C206 C205 H205 119.00 . . . no
C206 C207 H20A 109.00 . . . no
C208 C207 H20A 109.00 . . . no
C208 C207 H20B 109.00 . . . no
H20A C207 H20B 108.00 . . . no
C206 C207 H20B 109.00 . . . no
C207 C208 H20D 108.00 . . . no
C209 C208 H20C 108.00 . . . no
C207 C208 H20C 109.00 . . . no
H20C C208 H20D 107.00 . . . no
C209 C208 H20D 108.00 . . . no
H20E C209 H20F 108.00 . . . no
C210 C209 H20E 109.00 . . . no
C210 C209 H20F 109.00 . . . no
C208 C209 H20E 109.00 . . . no
C208 C209 H20F 109.00 . . . no
C209 C210 H21C 109.00 . . . no
H21A C210 H21B 110.00 . . . no
C209 C210 H21B 109.00 . . . no
C209 C210 H21A 109.00 . . . no
H21A C210 H21C 109.00 . . . no
H21B C210 H21C 109.00 . . . no
C214 C212 H212 120.00 . . . no
C211 C212 H212 120.00 . . . no
C211 C213 H213 120.00 . . . no
C215 C213 H213 120.00 . . . no
C212 C214 H214 119.00 . . . no
C216 C214 H214 119.00 . . . no
C216 C215 H215 120.00 . . . no
C213 C215 H215 120.00 . . . no
H31G C217 H31H 109.00 . . . no
C21A C217 H31G 110.00 . . . no
C21A C217 H31H 110.00 . . . no
C216 C217 H31E 106.00 . . . no
C21A C217 H31E 147.00 . . . no
C21A C217 H31F 73.00 . . . no
C218 C217 H31F 106.00 . . . no
C218 C217 H31G 123.00 . . . no
C218 C217 H31H 64.00 . . . no
C216 C217 H31F 106.00 . . . no
C216 C217 H31G 111.00 . . . no
C216 C217 H31H 111.00 . . . no
C218 C217 H31E 106.00 . . . no
H31F C217 H31H 140.00 . . . no
H31E C217 H31G 66.00 . . . no
H31E C217 H31H 48.00 . . . no
H31E C217 H31F 107.00 . . . no
C21A C218 H21E 134.00 . . . no
C21A C218 H21D 112.00 . . . no
C219 C218 H21E 111.00 . . . no
C219 C218 H31H 144.00 . . . no
H21D C218 H21E 109.00 . . . no
H21D C218 H21I 140.00 . . . no
C21A C218 H31H 114.00 . . . no
C21B C218 H21D 64.00 . . . no
C21B C218 H21E 132.00 . . . no
C21B C218 H21I 77.00 . . . no
C21B C218 H31H 146.00 . . . no
C217 C218 H21D 111.00 . . . no
C217 C218 H21E 111.00 . . . no
C217 C218 H21I 92.00 . . . no
C219 C218 H21D 111.00 . . . no
H21E C218 H31H 80.00 . . . no
H21I C218 H31H 121.00 . . . no
H21D C218 H31H 96.00 . . . no
H21E C218 H21I 92.00 . . . no
C220 C219 H21F 107.00 . . . no
C218 C219 H21H 95.00 . . . no
C218 C219 H21I 70.00 . . . no
C218 C219 H21F 107.00 . . . no
C218 C219 H21G 107.00 . . . no
C21A C219 H21F 158.00 . . . no
C21A C219 H21G 81.00 . . . no
C21A C219 H21I 75.00 . . . no
C21B C219 H21F 95.00 . . . no
C21B C219 H21G 156.00 . . . no
C21B C219 H21H 93.00 . . . no
C21B C219 H21I 145.00 . . . no
H21F C219 H21G 107.00 . . . no
H21F C219 H21H 158.00 . . . no
H21F C219 H21I 97.00 . . . no
H21G C219 H21H 63.00 . . . no
C220 C219 H21G 107.00 . . . no
C220 C219 H21H 62.00 . . . no
C220 C219 H21I 148.00 . . . no
H21H C219 H21I 88.00 . . . no
H22Y C220 H22Z 110.00 . . . no
H22X C220 H22Y 109.00 . . . no
H22X C220 H22Z 109.00 . . . no
C21A C220 H21J 77.00 . . . no
C21A C220 H22X 129.00 . . . no
C21A C220 H22Y 82.00 . . . no
C21A C220 H22Z 113.00 . . . no
C21B C220 H22X 143.00 . . . no
C21B C220 H22Y 108.00 . . . no
C21B C220 H22Z 60.00 . . . no
C21C C220 H21J 83.00 . . . no
C21C C220 H22X 85.00 . . . no
C21C C220 H22Y 160.00 . . . no
C21C C220 H22Z 51.00 . . . no
C219 C220 H21J 91.00 . . . no
C219 C220 H22X 109.00 . . . no
C219 C220 H22Y 110.00 . . . no
C219 C220 H22Z 110.00 . . . no
H21J C220 H22X 153.00 . . . no
H21J C220 H22Y 78.00 . . . no
Cl1 C229 Cl2 96.6(8) . . . yes
Cl1 C229 H22A 113.00 . . . no
Cl1 C229 H22B 112.00 . . . no
Cl2 C229 H22A 112.00 . . . no
Cl2 C229 H22B 112.00 . . . no
H22A C229 H22B 110.00 . . . no
Cl3 C230 Cl4 95.9(6) . . . yes
Cl3 C230 H23E 113.00 . . . no
Cl3 C230 H23F 113.00 . . . no
Cl4 C230 H23E 112.00 . . . no
Cl4 C230 H23F 113.00 . . . no
H23E C230 H23F 110.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 Te1 Fe1 C1 -101.0(3) . . . . no
Fe2 Te1 Fe1 C2 -107.71(15) . . . . no
Fe2 Te1 Fe1 C3 -143.25(14) . . . . no
Fe2 Te1 Fe1 C4 -176.89(13) . . . . no
Fe2 Te1 Fe1 C5 -177.4(3) . . . . no
Fe2 Te1 Fe1 C221 84.51(19) . . . . no
Fe2 Te1 Fe1 C222 -6.24(17) . . . . no
Fe1 Te1 Fe2 C56 148.76(14) . . . . no
Fe1 Te1 Fe2 C57 142.7(3) . . . . no
Fe1 Te1 Fe2 C58 -141.0(2) . . . . no
Fe1 Te1 Fe2 C59 -141.18(13) . . . . no
Fe1 Te1 Fe2 C60 -175.66(13) . . . . no
Fe1 Te1 Fe2 C223 -45.86(19) . . . . no
Fe1 Te1 Fe2 C224 50.66(16) . . . . no
Fe4 Te2 Fe3 C226 -53.77(17) . . . . no
Fe3 Te2 Fe4 C166 147.19(15) . . . . no
Fe3 Te2 Fe4 C167 111.50(15) . . . . no
Fe3 Te2 Fe4 C168 106.9(3) . . . . no
Fe3 Te2 Fe4 C169 -178.2(3) . . . . no
Fe3 Te2 Fe4 C170 -179.40(14) . . . . no
Fe3 Te2 Fe4 C227 -80.47(19) . . . . no
Fe3 Te2 Fe4 C228 10.43(17) . . . . no
Fe4 Te2 Fe3 C113 -145.4(3) . . . . no
Fe4 Te2 Fe3 C111 138.47(13) . . . . no
Fe4 Te2 Fe3 C112 138.7(2) . . . . no
Fe4 Te2 Fe3 C225 41.66(19) . . . . no
Fe4 Te2 Fe3 C114 -152.17(16) . . . . no
Fe4 Te2 Fe3 C115 171.79(14) . . . . no
C3 Fe1 C1 C5 -80.5(3) . . . . no
Te1 Fe1 C1 C2 -10.1(4) . . . . no
C3 Fe1 C1 C2 37.3(3) . . . . no
C4 Fe1 C1 C2 79.8(3) . . . . no
C5 Fe1 C1 C2 117.7(4) . . . . no
C221 Fe1 C1 C2 162.9(3) . . . . no
C222 Fe1 C1 C2 -103.1(3) . . . . no
Te1 Fe1 C1 C5 -127.8(3) . . . . no
C2 Fe1 C1 C5 -117.7(4) . . . . no
C4 Fe1 C5 C46 -119.3(6) . . . . no
C221 Fe1 C5 C46 -23.6(5) . . . . no
C222 Fe1 C5 C46 71.9(5) . . . . no
C222 Fe1 C3 C26 -92.2(6) . . . . no
C222 Fe1 C1 C5 139.2(3) . . . . no
Te1 Fe1 C1 C6 111.0(4) . . . . no
C2 Fe1 C1 C6 121.1(6) . . . . no
C3 Fe1 C1 C6 158.3(5) . . . . no
C4 Fe1 C1 C6 -159.2(5) . . . . no
C5 Fe1 C1 C6 -121.2(5) . . . . no
C221 Fe1 C1 C6 -76.1(5) . . . . no
C222 Fe1 C1 C6 18.0(5) . . . . no
Te1 Fe1 C5 C46 -118.6(4) . . . . no
C1 Fe1 C5 C46 122.4(6) . . . . no
C2 Fe1 C5 C46 160.7(5) . . . . no
C3 Fe1 C5 C46 -156.5(5) . . . . no
C4 Fe1 C2 C16 158.7(5) . . . . no
C4 Fe1 C1 C5 -37.9(2) . . . . no
C221 Fe1 C1 C5 45.1(4) . . . . no
C221 Fe1 C3 C26 78.0(6) . . . . no
C4 Fe1 C3 C2 -119.8(4) . . . . no
C5 Fe1 C3 C2 -81.7(3) . . . . no
C221 Fe1 C3 C2 -159.4(3) . . . . no
C222 Fe1 C3 C2 30.4(4) . . . . no
Te1 Fe1 C3 C4 -123.3(3) . . . . no
C1 Fe1 C3 C4 81.6(3) . . . . no
C2 Fe1 C3 C4 119.8(4) . . . . no
C5 Fe1 C3 C4 38.2(3) . . . . no
C221 Fe1 C3 C4 -39.5(4) . . . . no
C222 Fe1 C3 C4 150.3(3) . . . . no
Te1 Fe1 C3 C26 -5.8(5) . . . . no
C1 Fe1 C3 C26 -160.9(5) . . . . no
C5 Fe1 C2 C16 -157.6(5) . . . . no
C222 Fe1 C2 C16 -37.2(5) . . . . no
C1 Fe1 C3 C2 -38.3(3) . . . . no
C221 Fe1 C4 C36 27.0(5) . . . . no
Te1 Fe1 C2 C1 174.0(3) . . . . no
C3 Fe1 C2 C1 -118.2(4) . . . . no
C4 Fe1 C2 C1 -81.6(3) . . . . no
C5 Fe1 C2 C1 -37.9(3) . . . . no
C222 Fe1 C2 C1 82.5(3) . . . . no
Te1 Fe1 C2 C3 -67.8(2) . . . . no
C1 Fe1 C2 C3 118.2(4) . . . . no
C4 Fe1 C2 C3 36.6(2) . . . . no
C5 Fe1 C2 C3 80.3(3) . . . . no
C222 Fe1 C2 C3 -159.3(3) . . . . no
Te1 Fe1 C2 C16 54.4(4) . . . . no
C2 Fe1 C3 C26 -122.6(6) . . . . no
Te1 Fe1 C3 C2 116.9(2) . . . . no
C5 Fe1 C3 C26 155.7(5) . . . . no
Te1 Fe1 C5 C1 119.1(3) . . . . no
C2 Fe1 C4 C36 -161.1(5) . . . . no
C2 Fe1 C5 C1 38.3(3) . . . . no
C3 Fe1 C5 C1 81.1(3) . . . . no
C4 Fe1 C5 C1 118.3(4) . . . . no
C221 Fe1 C5 C1 -146.0(3) . . . . no
C222 Fe1 C5 C1 -50.5(3) . . . . no
Te1 Fe1 C5 C4 0.8(4) . . . . no
C1 Fe1 C5 C4 -118.3(4) . . . . no
C2 Fe1 C5 C4 -80.0(3) . . . . no
C3 Fe1 C5 C4 -37.2(3) . . . . no
C221 Fe1 C5 C4 95.7(3) . . . . no
C1 Fe1 C2 C16 -119.7(6) . . . . no
C4 Fe1 C3 C26 117.5(6) . . . . no
C3 Fe1 C4 C36 -124.4(5) . . . . no
C5 Fe1 C4 C36 117.4(5) . . . . no
C5 Fe1 C4 C3 -118.2(4) . . . . no
C221 Fe1 C4 C3 151.4(3) . . . . no
Te1 Fe1 C4 C5 -179.6(2) . . . . no
C1 Fe1 C4 C5 37.7(3) . . . . no
Te1 Fe1 C4 C3 62.2(3) . . . . no
C1 Fe1 C4 C3 -80.6(3) . . . . no
C2 Fe1 C4 C3 -36.7(3) . . . . no
C1 Fe1 C4 C36 155.1(5) . . . . no
C222 Fe1 C5 C4 -168.8(3) . . . . no
C3 Fe1 C2 C16 122.1(5) . . . . no
Te1 Fe1 C4 C36 -62.2(4) . . . . no
C3 Fe1 C4 C5 118.2(4) . . . . no
C2 Fe1 C4 C5 81.5(3) . . . . no
C221 Fe1 C4 C5 -90.4(3) . . . . no
C58 Fe2 C59 C91 -120.6(5) . . . . no
C223 Fe2 C60 C101 -83.0(5) . . . . no
C60 Fe2 C57 C71 -158.0(4) . . . . no
C59 Fe2 C58 C81 121.8(6) . . . . no
Te1 Fe2 C56 C60 68.5(2) . . . . no
C60 Fe2 C59 C91 122.9(6) . . . . no
C59 Fe2 C60 C101 -120.9(6) . . . . no
C60 Fe2 C58 C81 160.1(6) . . . . no
C58 Fe2 C56 C57 37.1(3) . . . . no
C59 Fe2 C56 C57 81.0(3) . . . . no
C60 Fe2 C56 C57 116.8(4) . . . . no
Te1 Fe2 C57 C56 9.1(4) . . . . no
C57 Fe2 C58 C81 -119.2(6) . . . . no
C57 Fe2 C56 C60 -116.8(4) . . . . no
Te1 Fe2 C56 C57 -174.7(2) . . . . no
C223 Fe2 C58 C81 29.2(5) . . . . no
C224 Fe2 C60 C101 86.4(6) . . . . no
C223 Fe2 C59 C91 -28.6(5) . . . . no
C58 Fe2 C60 C101 -160.2(5) . . . . no
C59 Fe2 C57 C71 159.0(4) . . . . no
C56 Fe2 C58 C81 -157.5(6) . . . . no
C224 Fe2 C58 C81 -72.4(5) . . . . no
Te1 Fe2 C58 C57 -119.3(3) . . . . no
C56 Fe2 C58 C57 -38.3(3) . . . . no
C59 Fe2 C58 C57 -119.1(4) . . . . no
C60 Fe2 C58 C57 -80.7(3) . . . . no
C223 Fe2 C58 C57 148.4(3) . . . . no
C224 Fe2 C56 C57 -85.3(3) . . . . no
C57 Fe2 C59 C91 -157.5(5) . . . . no
C223 Fe2 C60 C59 37.9(4) . . . . no
C223 Fe2 C57 C71 79.7(5) . . . . no
C224 Fe2 C57 C71 -21.2(4) . . . . no
C57 Fe2 C60 C101 156.7(5) . . . . no
C58 Fe2 C57 C71 121.2(5) . . . . no
Te1 Fe2 C58 C81 121.6(4) . . . . no
C56 Fe2 C57 C71 -120.3(5) . . . . no
C56 Fe2 C59 C91 158.3(5) . . . . no
Te1 Fe2 C59 C91 59.3(4) . . . . no
C224 Fe2 C60 C59 -152.7(3) . . . . no
C59 Fe2 C57 C56 -80.7(3) . . . . no
C60 Fe2 C57 C56 -37.8(3) . . . . no
C223 Fe2 C57 C56 -160.1(3) . . . . no
C224 Fe2 C58 C57 46.7(4) . . . . no
Te1 Fe2 C58 C59 -0.2(4) . . . . no
C56 Fe2 C58 C59 80.8(3) . . . . no
C223 Fe2 C59 C60 -151.6(3) . . . . no
C58 Fe2 C57 C56 -118.6(4) . . . . no
C56 Fe2 C60 C101 117.3(5) . . . . no
C224 Fe2 C58 C59 165.8(3) . . . . no
Te1 Fe2 C57 C71 -111.2(4) . . . . no
C57 Fe2 C59 C60 79.6(3) . . . . no
C58 Fe2 C59 C60 116.5(4) . . . . no
C56 Fe2 C57 C58 118.6(4) . . . . no
C57 Fe2 C58 C59 119.1(4) . . . . no
Te1 Fe2 C60 C101 1.1(5) . . . . no
C58 Fe2 C56 C60 -79.7(3) . . . . no
C59 Fe2 C56 C60 -35.8(3) . . . . no
C224 Fe2 C57 C56 99.1(3) . . . . no
Te1 Fe2 C57 C58 127.6(3) . . . . no
C57 Fe2 C60 C59 -82.4(3) . . . . no
C57 Fe2 C56 C61 119.7(6) . . . . no
C59 Fe2 C57 C58 37.8(3) . . . . no
C223 Fe2 C58 C59 -92.6(3) . . . . no
C224 Fe2 C57 C58 -142.3(3) . . . . no
C58 Fe2 C60 C59 -39.3(3) . . . . no
C56 Fe2 C59 C60 35.4(3) . . . . no
Te1 Fe2 C56 C61 -55.0(5) . . . . no
C56 Fe2 C60 C59 -121.8(4) . . . . no
Te1 Fe2 C59 C58 179.9(2) . . . . no
C60 Fe2 C58 C59 38.3(2) . . . . no
C223 Fe2 C57 C58 -41.5(4) . . . . no
C224 Fe2 C56 C61 34.4(6) . . . . no
C224 Fe2 C56 C60 157.9(3) . . . . no
Te1 Fe2 C60 C59 122.0(3) . . . . no
Te1 Fe2 C60 C56 -116.2(2) . . . . no
C60 Fe2 C56 C61 -123.5(6) . . . . no
C58 Fe2 C56 C61 156.8(6) . . . . no
C60 Fe2 C57 C58 80.8(3) . . . . no
C56 Fe2 C59 C58 -81.1(3) . . . . no
Te1 Fe2 C59 C60 -63.6(3) . . . . no
C224 Fe2 C60 C56 -30.9(4) . . . . no
C223 Fe2 C60 C56 159.7(3) . . . . no
C59 Fe2 C56 C61 -159.3(6) . . . . no
C223 Fe2 C59 C58 92.0(3) . . . . no
C60 Fe2 C59 C58 -116.5(4) . . . . no
C59 Fe2 C60 C56 121.8(4) . . . . no
C57 Fe2 C60 C56 39.4(2) . . . . no
C57 Fe2 C59 C58 -36.9(2) . . . . no
C58 Fe2 C60 C56 82.6(3) . . . . no
C226 Fe3 C111 C115 -81.8(6) . . . . no
C112 Fe3 C113 C136 -121.7(5) . . . . no
Te2 Fe3 C115 C114 115.9(2) . . . . no
C111 Fe3 C113 C136 -159.5(4) . . . . no
C114 Fe3 C113 C136 120.3(5) . . . . no
C225 Fe3 C112 C126 -29.2(6) . . . . no
C226 Fe3 C114 C146 -35.5(6) . . . . no
C114 Fe3 C111 C115 -36.7(3) . . . . no
Te2 Fe3 C111 C116 -59.8(4) . . . . no
C113 Fe3 C111 C115 -80.6(3) . . . . no
C112 Fe3 C111 C116 120.4(5) . . . . no
C225 Fe3 C113 C112 42.7(4) . . . . no
C115 Fe3 C112 C126 -160.2(6) . . . . no
C113 Fe3 C112 C111 -118.4(4) . . . . no
C114 Fe3 C113 C112 -118.0(4) . . . . no
C115 Fe3 C113 C112 -80.2(3) . . . . no
C226 Fe3 C113 C136 20.1(4) . . . . no
Te2 Fe3 C112 C111 -0.3(4) . . . . no
Te2 Fe3 C113 C112 -128.3(3) . . . . no
C225 Fe3 C111 C115 150.5(3) . . . . no
C112 Fe3 C111 C115 -118.3(4) . . . . no
C226 Fe3 C112 C126 71.4(6) . . . . no
C115 Fe3 C113 C136 158.1(4) . . . . no
C112 Fe3 C114 C146 -157.2(6) . . . . no
C115 Fe3 C114 C146 123.1(6) . . . . no
C226 Fe3 C115 C156 -87.7(6) . . . . no
C111 Fe3 C113 C112 -37.9(3) . . . . no
Te2 Fe3 C113 C136 110.0(4) . . . . no
C114 Fe3 C111 C116 -158.0(5) . . . . no
C114 Fe3 C112 C111 -80.1(3) . . . . no
C115 Fe3 C112 C111 -37.1(3) . . . . no
C113 Fe3 C114 C146 -119.4(7) . . . . no
C113 Fe3 C112 C126 118.6(7) . . . . no
C113 Fe3 C111 C116 158.1(5) . . . . no
Te2 Fe3 C111 C115 61.6(3) . . . . no
Te2 Fe3 C111 C112 179.8(2) . . . . no
C115 Fe3 C111 C112 118.3(4) . . . . no
C225 Fe3 C113 C136 -78.9(5) . . . . no
C111 Fe3 C114 C146 159.3(6) . . . . no
C111 Fe3 C112 C126 -123.1(6) . . . . no
C114 Fe3 C112 C126 156.8(6) . . . . no
C114 Fe3 C115 C156 -118.0(6) . . . . no
C225 Fe3 C115 C156 82.2(5) . . . . no
C226 Fe3 C113 C114 -100.3(3) . . . . no
C226 Fe3 C114 C115 -158.6(3) . . . . no
Te2 Fe3 C115 C111 -123.9(3) . . . . no
C225 Fe3 C112 C111 93.9(3) . . . . no
C113 Fe3 C115 C156 -156.6(6) . . . . no
C226 Fe3 C111 C112 36.4(7) . . . . no
C113 Fe3 C111 C112 37.6(2) . . . . no
C114 Fe3 C111 C112 81.6(3) . . . . no
C226 Fe3 C115 C111 150.6(3) . . . . no
Te2 Fe3 C115 C156 -2.1(5) . . . . no
C111 Fe3 C115 C156 121.8(6) . . . . no
C112 Fe3 C115 C156 160.0(6) . . . . no
C226 Fe3 C112 C113 -47.1(4) . . . . no
Te2 Fe3 C112 C126 -123.3(5) . . . . no
Te2 Fe3 C114 C146 54.5(5) . . . . no
C225 Fe3 C113 C114 160.8(3) . . . . no
C113 Fe3 C114 C115 117.5(4) . . . . no
C111 Fe3 C115 C114 -120.3(4) . . . . no
C112 Fe3 C115 C111 38.2(3) . . . . no
C113 Fe3 C115 C111 81.7(3) . . . . no
C114 Fe3 C115 C111 120.3(4) . . . . no
C225 Fe3 C115 C111 -39.6(4) . . . . no
C225 Fe3 C111 C112 -91.3(3) . . . . no
C226 Fe3 C115 C114 30.3(4) . . . . no
C114 Fe3 C112 C113 38.3(3) . . . . no
C115 Fe3 C112 C113 81.3(3) . . . . no
C225 Fe3 C112 C113 -147.7(3) . . . . no
C226 Fe3 C111 C116 156.8(5) . . . . no
C112 Fe3 C113 C114 118.0(4) . . . . no
C115 Fe3 C113 C114 37.8(3) . . . . no
C112 Fe3 C114 C115 79.8(3) . . . . no
C111 Fe3 C112 C113 118.4(4) . . . . no
C112 Fe3 C114 C113 -37.8(3) . . . . no
C115 Fe3 C111 C116 -121.4(6) . . . . no
C225 Fe3 C111 C116 29.1(5) . . . . no
C112 Fe3 C115 C114 -82.1(3) . . . . no
Te2 Fe3 C114 C113 173.9(3) . . . . no
C111 Fe3 C114 C113 -81.4(3) . . . . no
C111 Fe3 C113 C114 80.2(3) . . . . no
Te2 Fe3 C112 C113 118.1(3) . . . . no
Te2 Fe3 C114 C115 -68.6(3) . . . . no
C111 Fe3 C114 C115 36.2(3) . . . . no
C226 Fe3 C114 C113 83.9(3) . . . . no
C115 Fe3 C114 C113 -117.5(4) . . . . no
C226 Fe3 C112 C111 -165.5(3) . . . . no
C225 Fe3 C115 C114 -159.8(3) . . . . no
Te2 Fe3 C113 C114 -10.3(4) . . . . no
C113 Fe3 C115 C114 -38.6(3) . . . . no
C226 Fe3 C113 C112 141.7(3) . . . . no
C227 Fe4 C169 C168 146.2(3) . . . . no
C228 Fe4 C169 C168 50.5(3) . . . . no
C166 Fe4 C167 C168 116.4(4) . . . . no
C227 Fe4 C170 C166 -152.0(3) . . . . no
C167 Fe4 C166 C171 120.2(6) . . . . no
C167 Fe4 C168 C191 -122.0(6) . . . . no
C167 Fe4 C170 C166 36.2(3) . . . . no
C167 Fe4 C168 C169 118.9(4) . . . . no
Te2 Fe4 C170 C211 62.1(4) . . . . no
C166 Fe4 C170 C211 124.7(5) . . . . no
C169 Fe4 C170 C166 118.4(4) . . . . no
C168 Fe4 C170 C211 -155.2(5) . . . . no
Te2 Fe4 C169 C170 -1.8(4) . . . . no
C166 Fe4 C168 C169 80.6(3) . . . . no
Te2 Fe4 C170 C169 179.0(2) . . . . no
C169 Fe4 C167 C168 37.4(3) . . . . no
C170 Fe4 C169 C168 -117.3(3) . . . . no
C168 Fe4 C170 C166 80.1(3) . . . . no
C170 Fe4 C168 C169 38.4(2) . . . . no
C228 Fe4 C169 C201 -71.6(6) . . . . no
C169 Fe4 C168 C191 119.1(5) . . . . no
C167 Fe4 C170 C211 160.9(5) . . . . no
C166 Fe4 C168 C191 -160.4(5) . . . . no
C168 Fe4 C169 C170 117.3(3) . . . . no
C227 Fe4 C168 C169 -44.7(4) . . . . no
C167 Fe4 C169 C170 79.7(3) . . . . no
C166 Fe4 C169 C170 36.8(3) . . . . no
C169 Fe4 C166 C167 82.9(3) . . . . no
C170 Fe4 C167 C168 80.9(3) . . . . no
C228 Fe4 C166 C171 89.6(6) . . . . no
C228 Fe4 C168 C167 101.3(3) . . . . no
Te2 Fe4 C168 C169 125.8(3) . . . . no
Te2 Fe4 C170 C166 -62.6(3) . . . . no
C169 Fe4 C166 C171 -156.9(6) . . . . no
C170 Fe4 C166 C167 121.1(4) . . . . no
C170 Fe4 C168 C191 157.5(5) . . . . no
C166 Fe4 C167 C181 -124.4(5) . . . . no
C228 Fe4 C169 C170 167.9(3) . . . . no
Te2 Fe4 C168 C191 -115.1(4) . . . . no
C227 Fe4 C170 C169 89.6(3) . . . . no
C167 Fe4 C170 C169 -82.2(3) . . . . no
C166 Fe4 C170 C169 -118.4(4) . . . . no
C168 Fe4 C170 C169 -38.3(3) . . . . no
C170 Fe4 C167 C181 -159.9(5) . . . . no
C227 Fe4 C168 C167 -163.7(3) . . . . no
C170 Fe4 C167 C166 -35.5(2) . . . . no
C228 Fe4 C167 C166 159.1(3) . . . . no
Te2 Fe4 C166 C171 3.6(5) . . . . no
C166 Fe4 C169 C168 -80.5(3) . . . . no
C167 Fe4 C169 C168 -37.7(2) . . . . no
C228 Fe4 C166 C170 -151.8(3) . . . . no
C227 Fe4 C169 C170 -96.5(3) . . . . no
C169 Fe4 C170 C211 -116.9(5) . . . . no
Te2 Fe4 C169 C201 118.7(4) . . . . no
Te2 Fe4 C167 C181 -56.7(4) . . . . no
C228 Fe4 C167 C168 -84.5(3) . . . . no
C167 Fe4 C169 C201 -159.8(6) . . . . no
C168 Fe4 C169 C201 -122.1(6) . . . . no
C227 Fe4 C166 C171 -80.1(6) . . . . no
C169 Fe4 C167 C166 -79.1(3) . . . . no
C169 Fe4 C168 C167 -118.9(4) . . . . no
C170 Fe4 C168 C167 -80.5(3) . . . . no
Te2 Fe4 C167 C168 -175.9(3) . . . . no
C169 Fe4 C166 C170 -38.2(3) . . . . no
C227 Fe4 C166 C170 38.6(4) . . . . no
C228 Fe4 C167 C181 34.7(5) . . . . no
C170 Fe4 C166 C171 -118.7(6) . . . . no
C227 Fe4 C170 C211 -27.3(4) . . . . no
C166 Fe4 C169 C201 157.4(6) . . . . no
C228 Fe4 C168 C169 -139.7(3) . . . . no
C168 Fe4 C167 C181 119.2(6) . . . . no
C169 Fe4 C167 C181 156.5(5) . . . . no
C170 Fe4 C169 C201 120.6(6) . . . . no
Te2 Fe4 C167 C166 67.7(2) . . . . no
C166 Fe4 C168 C167 -38.4(3) . . . . no
C167 Fe4 C166 C170 -121.1(4) . . . . no
C168 Fe4 C166 C170 -81.9(3) . . . . no
C168 Fe4 C166 C171 159.4(6) . . . . no
C228 Fe4 C168 C191 -20.7(5) . . . . no
C227 Fe4 C166 C167 159.7(3) . . . . no
C228 Fe4 C166 C167 -30.7(4) . . . . no
C168 Fe4 C167 C166 -116.4(4) . . . . no
Te2 Fe4 C166 C167 -116.6(2) . . . . no
C168 Fe4 C166 C167 39.2(3) . . . . no
C227 Fe4 C168 C191 74.3(5) . . . . no
Te2 Fe4 C169 C168 -119.1(3) . . . . no
Te2 Fe4 C168 C167 6.9(4) . . . . no
Te2 Fe4 C166 C170 122.3(3) . . . . no
C227 Fe4 C169 C201 24.1(5) . . . . no
C5 C1 C6 C8 -142.5(5) . . . . no
C6 C1 C2 C3 170.3(4) . . . . no
C6 C1 C5 C4 -170.7(4) . . . . no
Fe1 C1 C6 C8 -47.7(7) . . . . no
Fe1 C1 C6 C7 136.3(4) . . . . no
C5 C1 C6 C7 41.5(7) . . . . no
C6 C1 C2 Fe1 -128.3(5) . . . . no
Fe1 C1 C2 C3 -61.4(3) . . . . no
C2 C1 C5 C4 0.1(5) . . . . no
C2 C1 C6 C8 48.4(7) . . . . no
C6 C1 C5 C46 -0.7(7) . . . . no
C2 C1 C5 Fe1 -61.9(3) . . . . no
C6 C1 C2 C16 -2.4(7) . . . . no
C2 C1 C5 C46 170.0(4) . . . . no
C5 C1 C2 Fe1 60.9(3) . . . . no
Fe1 C1 C2 C16 125.9(4) . . . . no
Fe1 C1 C5 C46 -128.1(4) . . . . no
C5 C1 C2 C3 -0.5(5) . . . . no
C2 C1 C6 C7 -127.7(5) . . . . no
C5 C1 C2 C16 -173.2(4) . . . . no
C6 C1 C5 Fe1 127.4(5) . . . . no
Fe1 C1 C5 C4 61.9(3) . . . . no
Fe1 C2 C16 C18 -43.9(7) . . . . no
C1 C2 C16 C18 -135.8(5) . . . . no
C1 C2 C3 C4 0.8(5) . . . . no
Fe1 C2 C3 C26 128.1(5) . . . . no
C1 C2 C3 Fe1 59.4(3) . . . . no
C1 C2 C16 C17 45.7(7) . . . . no
C16 C2 C3 C4 173.5(4) . . . . no
C16 C2 C3 C26 0.2(7) . . . . no
Fe1 C2 C16 C17 137.6(4) . . . . no
C16 C2 C3 Fe1 -127.9(4) . . . . no
Fe1 C2 C3 C4 -58.6(3) . . . . no
C1 C2 C3 C26 -172.5(4) . . . . no
C3 C2 C16 C18 52.9(7) . . . . no
C3 C2 C16 C17 -125.7(5) . . . . no
C2 C3 C26 C27 38.6(7) . . . . no
C4 C3 C26 C27 -133.7(5) . . . . no
Fe1 C3 C26 C28 -51.0(7) . . . . no
C2 C3 C4 Fe1 58.7(3) . . . . no
Fe1 C3 C4 C5 -59.5(3) . . . . no
C26 C3 C4 C5 172.8(4) . . . . no
C2 C3 C4 C5 -0.8(5) . . . . no
C2 C3 C26 C28 -146.7(5) . . . . no
C26 C3 C4 C36 4.4(7) . . . . no
Fe1 C3 C4 C36 132.1(5) . . . . no
C26 C3 C4 Fe1 -127.8(5) . . . . no
Fe1 C3 C26 C27 134.4(5) . . . . no
C4 C3 C26 C28 41.0(7) . . . . no
C2 C3 C4 C36 -169.2(4) . . . . no
Fe1 C4 C5 C1 -61.2(3) . . . . no
C36 C4 C5 C1 169.3(4) . . . . no
C3 C4 C5 Fe1 61.6(3) . . . . no
C3 C4 C36 C37 43.9(6) . . . . no
Fe1 C4 C5 C46 128.5(4) . . . . no
C5 C4 C36 C38 57.9(6) . . . . no
C3 C4 C5 C1 0.5(5) . . . . no
Fe1 C4 C36 C38 -34.5(7) . . . . no
C36 C4 C5 Fe1 -129.5(4) . . . . no
C3 C4 C5 C46 -169.9(4) . . . . no
C36 C4 C5 C46 -1.0(7) . . . . no
C3 C4 C36 C38 -135.4(5) . . . . no
C5 C4 C36 C37 -122.7(5) . . . . no
Fe1 C4 C36 C37 144.8(4) . . . . no
Fe1 C5 C46 C48 -34.0(7) . . . . no
C1 C5 C46 C48 62.3(7) . . . . no
C4 C5 C46 C48 -129.1(5) . . . . no
C1 C5 C46 C47 -115.9(5) . . . . no
C4 C5 C46 C47 52.6(6) . . . . no
Fe1 C5 C46 C47 147.8(4) . . . . no
C7 C6 C8 C10 -1.1(7) . . . . no
C1 C6 C8 C10 -177.2(5) . . . . no
C8 C6 C7 C9 0.0(7) . . . . no
C1 C6 C7 C9 176.2(4) . . . . no
C6 C7 C9 C11 0.6(8) . . . . no
C6 C8 C10 C11 1.7(8) . . . . no
C7 C9 C11 C10 0.0(8) . . . . no
C7 C9 C11 C12 179.8(6) . . . . no
C8 C10 C11 C9 -1.1(9) . . . . no
C8 C10 C11 C12 179.1(6) . . . . no
C10 C11 C12 C13 66.3(10) . . . . no
C9 C11 C12 C13 -113.5(9) . . . . no
C11 C12 C13 C14 -178.8(10) . . . . no
C12 C13 C14 C15 -158.0(13) . . . . no
C2 C16 C18 C20 -177.7(5) . . . . no
C18 C16 C17 C19 -1.5(7) . . . . no
C2 C16 C17 C19 177.1(4) . . . . no
C17 C16 C18 C20 0.9(7) . . . . no
C16 C17 C19 C21 1.2(8) . . . . no
C16 C18 C20 C21 0.1(8) . . . . no
C17 C19 C21 C22 -179.7(5) . . . . no
C17 C19 C21 C20 -0.2(8) . . . . no
C18 C20 C21 C22 179.0(5) . . . . no
C18 C20 C21 C19 -0.5(8) . . . . no
C20 C21 C22 C23B -72.1(9) . . . . no
C19 C21 C22 C23 70.8(10) . . . . no
C19 C21 C22 C23B 107.4(8) . . . . no
C20 C21 C22 C23 -108.7(9) . . . . no
C21 C22 C23B C23 -107.2(14) . . . . no
C21 C22 C23B C24B 176.2(11) . . . . no
C21 C22 C23 C24 -179.1(10) . . . . no
C23B C22 C23 C24 92.6(18) . . . . no
C21 C22 C23 C23B 88.3(14) . . . . no
C23 C22 C23B C24B -76.6(17) . . . . no
C22 C23 C24 C25 179.1(14) . . . . no
C22 C23 C24 C24B -96.9(15) . . . . no
C23B C23 C24 C25 -95.5(19) . . . . no
C22 C23 C23B C24B 120.6(10) . . . . no
C23B C23 C24 C24B -11.5(18) . . . . no
C24 C23 C23B C24B 8.3(13) . . . . no
C24 C23 C23B C22 -112.3(12) . . . . no
C23 C23B C24B C25 38.1(17) . . . . no
C22 C23B C24B C25B -72(2) . . . . no
C23 C23B C24B C25B -131.4(19) . . . . no
C22 C23B C24B C24 48.2(17) . . . . no
C22 C23B C24B C25 97.6(14) . . . . no
C23 C23B C24B C24 -11.4(18) . . . . no
C23 C24 C24B C23B 6.8(11) . . . . no
C23 C24 C24B C25B 117(2) . . . . no
C23 C24 C25 C24B 83.9(17) . . . . no
C23 C24 C24B C25 -111.7(15) . . . . no
C25 C24 C24B C25B -131(2) . . . . no
C25 C24 C24B C23B 118.5(13) . . . . no
C23B C24B C25 C24 -69.0(16) . . . . no
C25B C24B C25 C24 96(3) . . . . no
C27 C26 C28 C30 -2.7(8) . . . . no
C3 C26 C27 C29 176.6(5) . . . . no
C3 C26 C28 C30 -177.4(5) . . . . no
C28 C26 C27 C29 1.7(8) . . . . no
C26 C27 C29 C31 0.9(9) . . . . no
C26 C28 C30 C31 1.1(8) . . . . no
C27 C29 C31 C32 178.7(6) . . . . no
C27 C29 C31 C30 -2.5(9) . . . . no
C28 C30 C31 C29 1.6(9) . . . . no
C28 C30 C31 C32 -179.7(6) . . . . no
C29 C31 C32 C33 75.6(9) . . . . no
C30 C31 C32 C33 -103.1(7) . . . . no
C31 C32 C33 C34 -178.6(7) . . . . no
C32 C33 C34 C35 -177.1(7) . . . . no
C37 C36 C38 C40 1.0(8) . . . . no
C38 C36 C37 C39 -0.9(7) . . . . no
C4 C36 C37 C39 179.7(4) . . . . no
C4 C36 C38 C40 -179.6(5) . . . . no
C36 C37 C39 C41 1.3(8) . . . . no
C36 C38 C40 C41 -1.6(10) . . . . no
C37 C39 C41 C42 176.8(7) . . . . no
C37 C39 C41 C40 -1.6(9) . . . . no
C38 C40 C41 C39 1.8(11) . . . . no
C38 C40 C41 C42 -176.7(8) . . . . no
C39 C41 C42 C43 58.0(14) . . . . no
C40 C41 C42 C43 -123.6(12) . . . . no
C41 C42 C43 C44 -179.6(10) . . . . no
C42 C43 C44 C45 75.0(16) . . . . no
C48 C46 C47 C49 -0.7(8) . . . . no
C5 C46 C48 C50 -177.1(5) . . . . no
C47 C46 C48 C50 1.2(8) . . . . no
C5 C46 C47 C49 177.7(5) . . . . no
C46 C47 C49 C51 -0.3(9) . . . . no
C46 C48 C50 C51 -0.8(8) . . . . no
C47 C49 C51 C52 -179.8(5) . . . . no
C47 C49 C51 C50 0.7(8) . . . . no
C48 C50 C51 C52 -179.6(5) . . . . no
C48 C50 C51 C49 -0.2(8) . . . . no
C49 C51 C52 C53 58.6(7) . . . . no
C50 C51 C52 C53 -122.0(6) . . . . no
C51 C52 C53 C54 -169.6(7) . . . . no
C52 C53 C54 C55 166.9(10) . . . . no
C57 C56 C60 C101 169.6(4) . . . . no
C57 C56 C60 C59 -4.3(5) . . . . no
C61 C56 C60 C101 4.3(7) . . . . no
C61 C56 C57 C71 -10.1(7) . . . . no
C57 C56 C61 C62 -101.1(6) . . . . no
C60 C56 C57 Fe2 62.7(3) . . . . no
Fe2 C56 C57 C71 121.9(5) . . . . no
Fe2 C56 C60 C101 -129.7(4) . . . . no
Fe2 C56 C61 C62 163.0(4) . . . . no
Fe2 C56 C61 C63 -18.9(8) . . . . no
Fe2 C56 C60 C59 56.5(3) . . . . no
C57 C56 C61 C63 76.9(6) . . . . no
Fe2 C56 C57 C58 -61.1(3) . . . . no
C61 C56 C60 C59 -169.5(4) . . . . no
C61 C56 C60 Fe2 134.0(4) . . . . no
C60 C56 C61 C63 -120.5(6) . . . . no
C60 C56 C57 C58 1.6(5) . . . . no
C61 C56 C57 C58 166.9(4) . . . . no
C60 C56 C57 C71 -175.5(4) . . . . no
C61 C56 C57 Fe2 -132.0(4) . . . . no
C60 C56 C61 C62 61.5(6) . . . . no
C57 C56 C60 Fe2 -60.8(3) . . . . no
C71 C57 C58 Fe2 -122.3(5) . . . . no
Fe2 C57 C71 C72 -38.5(6) . . . . no
Fe2 C57 C71 C73 146.4(4) . . . . no
Fe2 C57 C58 C81 127.9(4) . . . . no
C56 C57 C71 C73 55.3(6) . . . . no
C56 C57 C58 Fe2 60.7(3) . . . . no
C56 C57 C58 C59 1.7(5) . . . . no
C71 C57 C58 C59 178.7(4) . . . . no
C58 C57 C71 C72 53.9(7) . . . . no
C56 C57 C71 C72 -129.6(5) . . . . no
Fe2 C57 C58 C59 -59.0(3) . . . . no
C58 C57 C71 C73 -121.2(5) . . . . no
C56 C57 C58 C81 -171.4(4) . . . . no
C71 C57 C58 C81 5.6(7) . . . . no
C81 C58 C59 C91 -1.2(7) . . . . no
C81 C58 C59 C60 168.6(4) . . . . no
Fe2 C58 C81 C82 138.0(4) . . . . no
C59 C58 C81 C83 47.6(7) . . . . no
C59 C58 C81 C82 -127.3(5) . . . . no
C57 C58 C59 Fe2 59.4(3) . . . . no
C57 C58 C81 C83 -140.6(5) . . . . no
C57 C58 C81 C82 44.5(7) . . . . no
C81 C58 C59 Fe2 -127.7(4) . . . . no
Fe2 C58 C81 C83 -47.1(8) . . . . no
C57 C58 C59 C60 -4.3(5) . . . . no
C57 C58 C59 C91 -174.1(4) . . . . no
Fe2 C58 C59 C60 -63.8(3) . . . . no
Fe2 C58 C59 C91 126.5(4) . . . . no
Fe2 C59 C60 C101 129.3(4) . . . . no
C58 C59 C60 C101 -168.2(4) . . . . no
C58 C59 C60 C56 5.4(5) . . . . no
C91 C59 C60 C101 1.5(7) . . . . no
Fe2 C59 C91 C93 142.2(4) . . . . no
Fe2 C59 C60 C56 -57.1(3) . . . . no
C60 C59 C91 C93 -120.0(5) . . . . no
C91 C59 C60 Fe2 -127.9(5) . . . . no
C60 C59 C91 C92 56.7(7) . . . . no
C58 C59 C91 C92 -135.4(5) . . . . no
C58 C59 C91 C93 47.9(7) . . . . no
C91 C59 C60 C56 175.0(4) . . . . no
C58 C59 C60 Fe2 62.5(3) . . . . no
Fe2 C59 C91 C92 -41.1(7) . . . . no
C59 C60 C101 C102 33.8(7) . . . . no
Fe2 C60 C101 C102 128.3(5) . . . . no
Fe2 C60 C101 C103 -55.2(7) . . . . no
C59 C60 C101 C103 -149.7(5) . . . . no
C56 C60 C101 C102 -138.9(5) . . . . no
C56 C60 C101 C103 37.6(6) . . . . no
C62 C61 C63 C65 -0.5(8) . . . . no
C56 C61 C63 C65 -178.6(6) . . . . no
C63 C61 C62 C64 -1.1(8) . . . . no
C56 C61 C62 C64 177.1(5) . . . . no
C61 C62 C64 C66 1.0(8) . . . . no
C61 C63 C65 C66 2.3(10) . . . . no
C62 C64 C66 C65 0.7(8) . . . . no
C62 C64 C66 C67 -176.1(6) . . . . no
C63 C65 C66 C67 174.5(6) . . . . no
C63 C65 C66 C64 -2.3(10) . . . . no
C64 C66 C67 C68 68.5(8) . . . . no
C65 C66 C67 C68 -108.2(7) . . . . no
C66 C67 C68 C69 -179.5(6) . . . . no
C67 C68 C69 C70 178.2(6) . . . . no
C73 C71 C72 C74 -1.9(7) . . . . no
C72 C71 C73 C75 0.3(8) . . . . no
C57 C71 C73 C75 175.6(5) . . . . no
C57 C71 C72 C74 -177.0(5) . . . . no
C71 C72 C74 C76 -0.1(8) . . . . no
C71 C73 C75 C76 3.4(9) . . . . no
C72 C74 C76 C77 179.8(6) . . . . no
C72 C74 C76 C75 3.6(9) . . . . no
C73 C75 C76 C74 -5.3(10) . . . . no
C73 C75 C76 C77 178.5(7) . . . . no
C74 C76 C77 C78 -84.1(10) . . . . no
C75 C76 C77 C78 91.9(11) . . . . no
C76 C77 C78 C79 178.1(9) . . . . no
C77 C78 C79 C80 167.7(15) . . . . no
C58 C81 C82 C84 176.0(5) . . . . no
C83 C81 C82 C84 0.7(8) . . . . no
C58 C81 C83 C85 -176.0(5) . . . . no
C82 C81 C83 C85 -1.1(8) . . . . no
C81 C82 C84 C86 -0.6(8) . . . . no
C81 C83 C85 C86 1.4(8) . . . . no
C82 C84 C86 C87 -177.8(5) . . . . no
C82 C84 C86 C85 0.8(8) . . . . no
C83 C85 C86 C87 177.3(5) . . . . no
C83 C85 C86 C84 -1.3(8) . . . . no
C85 C86 C87 C88 -113.8(5) . . . . no
C84 C86 C87 C88 64.7(6) . . . . no
C86 C87 C88 C89 -173.4(5) . . . . no
C87 C88 C89 C90 -177.8(5) . . . . no
C59 C91 C93 C95 175.6(4) . . . . no
C92 C91 C93 C95 -1.2(7) . . . . no
C93 C91 C92 C94 0.9(7) . . . . no
C59 C91 C92 C94 -175.8(5) . . . . no
C91 C92 C94 C96 -0.1(8) . . . . no
C91 C93 C95 C96 0.6(7) . . . . no
C92 C94 C96 C97 179.4(5) . . . . no
C92 C94 C96 C95 -0.5(8) . . . . no
C93 C95 C96 C97 -179.7(5) . . . . no
C93 C95 C96 C94 0.2(7) . . . . no
C94 C96 C97 C98 -106.7(7) . . . . no
C95 C96 C97 C98 73.2(7) . . . . no
C96 C97 C98 C99 -178.4(6) . . . . no
C97 C98 C99 C100 179.7(7) . . . . no
C60 C101 C103 C105 -175.1(4) . . . . no
C103 C101 C102 C104 1.4(7) . . . . no
C102 C101 C103 C105 1.5(7) . . . . no
C60 C101 C102 C104 178.0(5) . . . . no
C101 C102 C104 C106 -1.6(9) . . . . no
C101 C103 C105 C106 -4.2(8) . . . . no
C102 C104 C106 C105 -1.1(9) . . . . no
C102 C104 C106 C107 -178.9(5) . . . . no
C103 C105 C106 C107 -178.2(5) . . . . no
C103 C105 C106 C104 4.0(8) . . . . no
C105 C106 C107 C108 -98.9(7) . . . . no
C104 C106 C107 C108 78.8(8) . . . . no
C106 C107 C108 C109 177.9(8) . . . . no
C107 C108 C109 C110 176.4(9) . . . . no
C219 C21A C220 C21B 77(2) . . . . no
C220 C21A C218 C219 57(3) . . . . no
C21B C21A C220 C219 -77(2) . . . . no
C219 C21A C218 C21B -61.4(17) . . . . no
C217 C21A C218 C219 -159(2) . . . . no
C219 C21A C218 C217 159(2) . . . . no
C21B C21A C220 C21C -40.8(16) . . . . no
C21B C21A C218 C217 -139.3(13) . . . . no
C220 C21A C219 C218 -132(2) . . . . no
C21B C21A C217 C216 174.7(16) . . . . no
C218 C21A C217 C216 122.7(13) . . . . no
C220 C21A C21B C21C 58(2) . . . . no
C21B C21A C218 C219 61.4(17) . . . . no
C218 C21A C220 C219 -71(3) . . . . no
C220 C21A C218 C21B -4(2) . . . . no
C218 C21A C220 C21C -35(4) . . . . no
C21B C21A C219 C218 -77.5(16) . . . . no
C217 C21A C220 C21B -91(4) . . . . no
C220 C21A C21B C219 76(3) . . . . no
C219 C21A C21B C220 -76(3) . . . . no
C220 C21A C218 C217 -144(3) . . . . no
C219 C21A C220 C21C 36(2) . . . . no
C218 C21A C220 C21B 6(3) . . . . no
C217 C21A C218 C21B 139.3(13) . . . . no
C217 C21A C219 C218 36(3) . . . . no
C217 C21A C21B C218 -44.2(14) . . . . no
C220 C21A C21B C218 175(2) . . . . no
C219 C21A C21B C21C -18(2) . . . . no
C218 C21A C21B C220 -175(2) . . . . no
C21B C21A C219 C220 54.5(17) . . . . no
C218 C21A C219 C220 132(2) . . . . no
C217 C21A C21B C219 -144(3) . . . . no
C217 C21A C21B C21C -161.8(16) . . . . no
C219 C21A C217 C216 81(4) . . . . no
C219 C21A C21B C218 100(2) . . . . no
C217 C21A C21B C220 140(3) . . . . no
C218 C21A C21B C21C -117.6(18) . . . . no
C217 C21A C220 C219 -168(4) . . . . no
C217 C21A C219 C220 168(4) . . . . no
C220 C21A C217 C218 117(4) . . . . no
C220 C21A C219 C21B -54.5(17) . . . . no
C217 C21A C219 C21B 113(4) . . . . no
C218 C21A C21B C219 -100(2) . . . . no
C21B C21A C217 C218 52.0(18) . . . . no
C217 C21A C220 C21C -131(3) . . . . no
C219 C21A C217 C218 -42(4) . . . . no
C220 C21A C217 C216 -120(4) . . . . no
C218 C21A C219 C21B 77.5(16) . . . . no
C220 C21B C218 C219 -38(3) . . . . no
C21A C21B C218 C217 44.2(16) . . . . no
C21C C21B C219 C220 71(2) . . . . no
C21C C21B C218 C21A 97(2) . . . . no
C218 C21B C219 C220 -146(2) . . . . no
C220 C21B C219 C21A 94(3) . . . . no
C21C C21B C218 C219 54.0(19) . . . . no
C21C C21B C220 C219 -95.8(16) . . . . no
C21C C21B C220 C21A -132.1(17) . . . . no
C21C C21B C218 C217 140.8(17) . . . . no
C21A C21B C21C C220 -60(2) . . . . no
C21A C21B C219 C218 52.0(17) . . . . no
C218 C21B C220 C219 33(2) . . . . no
C218 C21B C220 C21A -3.6(19) . . . . no
C218 C21B C220 C21C 128.5(18) . . . . no
C21A C21B C220 C219 36.2(13) . . . . no
C21A C21B C220 C21C 132.1(17) . . . . no
C21A C21B C218 C219 -42.7(17) . . . . no
C220 C21B C218 C21A 5(3) . . . . no
C21A C21B C219 C220 -94(3) . . . . no
C218 C21B C219 C21A -52.0(17) . . . . no
C219 C21B C220 C21C 95.8(16) . . . . no
C21C C21B C219 C21A 165.0(19) . . . . no
C218 C21B C21C C220 -114(3) . . . . no
C220 C21B C219 C218 146(2) . . . . no
C21C C21B C219 C218 -143.0(13) . . . . no
C219 C21B C220 C21A -36.2(13) . . . . no
C220 C21B C218 C217 49(3) . . . . no
C219 C21B C21C C220 -71(2) . . . . no
C219 C21B C218 C21A 42.7(17) . . . . no
C219 C21B C218 C217 86.9(16) . . . . no
C21B C21C C220 C21A 38.0(14) . . . . no
C21B C21C C220 C219 55.3(14) . . . . no
C112 C111 C115 C114 -3.1(5) . . . . no
C112 C111 C115 Fe3 -59.7(3) . . . . no
Fe3 C111 C115 C114 56.6(3) . . . . no
Fe3 C111 C112 C113 -60.9(3) . . . . no
C112 C111 C115 C156 169.1(4) . . . . no
C115 C111 C116 C118 119.3(5) . . . . no
C112 C111 C116 C118 -55.2(7) . . . . no
C116 C111 C115 C114 -178.4(4) . . . . no
Fe3 C111 C116 C118 -145.6(4) . . . . no
C116 C111 C115 Fe3 125.0(4) . . . . no
C116 C111 C115 C156 -6.2(7) . . . . no
C115 C111 C116 C117 -55.1(7) . . . . no
C112 C111 C116 C117 130.4(5) . . . . no
Fe3 C111 C116 C117 40.0(7) . . . . no
Fe3 C111 C115 C156 -131.2(5) . . . . no
C115 C111 C112 C126 -167.7(4) . . . . no
C116 C111 C112 Fe3 -122.6(4) . . . . no
Fe3 C111 C112 C126 130.1(4) . . . . no
C116 C111 C112 C126 7.6(7) . . . . no
C116 C111 C112 C113 176.5(4) . . . . no
C115 C111 C112 C113 1.3(5) . . . . no
C115 C111 C112 Fe3 62.2(3) . . . . no
Fe3 C112 C113 C114 -60.7(3) . . . . no
C126 C112 C113 C136 -5.6(7) . . . . no
Fe3 C112 C113 C136 123.5(5) . . . . no
C111 C112 C113 Fe3 61.7(3) . . . . no
Fe3 C112 C126 C127 -136.6(5) . . . . no
C126 C112 C113 Fe3 -129.0(4) . . . . no
C113 C112 C126 C127 -42.5(7) . . . . no
C111 C112 C126 C128 -50.7(7) . . . . no
C111 C112 C126 C127 124.8(5) . . . . no
C111 C112 C113 C136 -174.8(4) . . . . no
C111 C112 C113 C114 1.1(5) . . . . no
C126 C112 C113 C114 170.3(4) . . . . no
C113 C112 C126 C128 142.0(5) . . . . no
Fe3 C112 C126 C128 47.9(8) . . . . no
C114 C113 C136 C138 130.9(5) . . . . no
C136 C113 C114 C146 5.6(7) . . . . no
C112 C113 C136 C138 -54.0(7) . . . . no
C114 C113 C136 C137 -54.8(7) . . . . no
Fe3 C113 C114 C115 -63.5(3) . . . . no
Fe3 C113 C114 C146 129.1(5) . . . . no
C112 C113 C114 C115 -3.0(5) . . . . no
C112 C113 C114 Fe3 60.6(3) . . . . no
C136 C113 C114 C115 173.0(4) . . . . no
Fe3 C113 C136 C137 -146.8(4) . . . . no
C112 C113 C114 C146 -170.3(4) . . . . no
C136 C113 C114 Fe3 -123.5(4) . . . . no
Fe3 C113 C136 C138 38.8(6) . . . . no
C112 C113 C136 C137 120.4(5) . . . . no
C146 C114 C115 C156 -1.3(7) . . . . no
C146 C114 C115 Fe3 -131.5(5) . . . . no
C146 C114 C115 C111 171.1(4) . . . . no
C113 C114 C115 C111 3.7(5) . . . . no
C113 C114 C115 C156 -168.6(4) . . . . no
C113 C114 C146 C148 102.0(6) . . . . no
Fe3 C114 C115 C111 -57.4(3) . . . . no
C115 C114 C146 C148 -63.3(7) . . . . no
C115 C114 C146 C147 117.9(6) . . . . no
C113 C114 C115 Fe3 61.2(3) . . . . no
Fe3 C114 C115 C156 130.2(5) . . . . no
Fe3 C114 C146 C147 17.4(9) . . . . no
Fe3 C114 C146 C148 -163.8(4) . . . . no
C113 C114 C146 C147 -76.8(7) . . . . no
C111 C115 C156 C158 -34.0(7) . . . . no
Fe3 C115 C156 C157 54.9(7) . . . . no
C114 C115 C156 C157 -37.6(7) . . . . no
C111 C115 C156 C157 151.5(5) . . . . no
Fe3 C115 C156 C158 -130.6(5) . . . . no
C114 C115 C156 C158 136.9(5) . . . . no
C117 C116 C118 C120 0.6(7) . . . . no
C111 C116 C118 C120 -174.1(5) . . . . no
C111 C116 C117 C119 173.8(5) . . . . no
C118 C116 C117 C119 -0.7(8) . . . . no
C116 C117 C119 C121 0.4(8) . . . . no
C116 C118 C120 C121 -0.3(8) . . . . no
C117 C119 C121 C120 -0.1(8) . . . . no
C117 C119 C121 C122 178.4(5) . . . . no
C118 C120 C121 C122 -178.5(5) . . . . no
C118 C120 C121 C119 0.1(8) . . . . no
C119 C121 C122 C123 101.1(8) . . . . no
C120 C121 C122 C123 -80.4(8) . . . . no
C121 C122 C123 C124 -61.7(10) . . . . no
C122 C123 C124 C125 -70.9(11) . . . . no
C112 C126 C127 C129 -176.3(5) . . . . no
C112 C126 C128 C130 176.9(5) . . . . no
C127 C126 C128 C130 1.3(8) . . . . no
C128 C126 C127 C129 -0.5(8) . . . . no
C126 C127 C129 C131 -0.2(9) . . . . no
C126 C128 C130 C131 -1.5(8) . . . . no
C127 C129 C131 C132 -179.6(5) . . . . no
C127 C129 C131 C130 0.0(8) . . . . no
C128 C130 C131 C132 -179.6(5) . . . . no
C128 C130 C131 C129 0.8(8) . . . . no
C129 C131 C132 C133 -63.7(7) . . . . no
C130 C131 C132 C133 116.7(6) . . . . no
C131 C132 C133 C134 173.6(5) . . . . no
C132 C133 C134 C135 177.5(6) . . . . no
C138 C136 C137 C139 0.4(7) . . . . no
C113 C136 C137 C139 -174.3(5) . . . . no
C137 C136 C138 C140 -1.2(7) . . . . no
C113 C136 C138 C140 173.3(5) . . . . no
C136 C137 C139 C141 1.5(8) . . . . no
C136 C138 C140 C141 0.2(8) . . . . no
C137 C139 C141 C142 173.6(5) . . . . no
C137 C139 C141 C140 -2.5(8) . . . . no
C138 C140 C141 C142 -174.4(5) . . . . no
C138 C140 C141 C139 1.6(8) . . . . no
C140 C141 C142 C143 72.4(8) . . . . no
C139 C141 C142 C143 -103.5(7) . . . . no
C141 C142 C143 C144 179.6(7) . . . . no
C142 C143 C144 C145 -176.8(7) . . . . no
C148 C146 C147 C149 -2.7(8) . . . . no
C114 C146 C148 C150 -175.9(5) . . . . no
C114 C146 C147 C149 176.0(5) . . . . no
C147 C146 C148 C150 2.9(8) . . . . no
C146 C147 C149 C151 1.1(9) . . . . no
C146 C148 C150 C151 -1.4(8) . . . . no
C147 C149 C151 C150 0.6(8) . . . . no
C147 C149 C151 C152 -178.3(5) . . . . no
C148 C150 C151 C149 -0.4(8) . . . . no
C148 C150 C151 C152 178.5(5) . . . . no
C150 C151 C152 C153 -76.5(7) . . . . no
C149 C151 C152 C153 102.4(6) . . . . no
C151 C152 C153 C154 -179.1(5) . . . . no
C152 C153 C154 C155 -161.9(8) . . . . no
C152 C153 C154 C15C 58.3(8) . . . . no
C115 C156 C158 C160 -175.8(5) . . . . no
C115 C156 C157 C159 175.8(5) . . . . no
C157 C156 C158 C160 -1.1(9) . . . . no
C158 C156 C157 C159 1.3(8) . . . . no
C156 C157 C159 C161 -0.6(9) . . . . no
C156 C158 C160 C161 0.3(10) . . . . no
C157 C159 C161 C162 179.9(7) . . . . no
C157 C159 C161 C160 -0.2(10) . . . . no
C158 C160 C161 C159 0.4(10) . . . . no
C158 C160 C161 C162 -179.7(7) . . . . no
C160 C161 C162 C163 -131.0(9) . . . . no
C159 C161 C162 C163 48.9(14) . . . . no
C161 C162 C163 C164 -176.3(10) . . . . no
C162 C163 C164 C165 177.4(11) . . . . no
C171 C166 C170 C169 -171.0(4) . . . . no
Fe4 C166 C171 C173 52.5(7) . . . . no
C171 C166 C170 C211 -2.0(7) . . . . no
Fe4 C166 C171 C172 -132.3(5) . . . . no
C171 C166 C170 Fe4 129.2(4) . . . . no
Fe4 C166 C170 C211 -131.2(5) . . . . no
C167 C166 C170 Fe4 -57.5(3) . . . . no
C170 C166 C171 C172 134.1(5) . . . . no
C170 C166 C171 C173 -41.1(7) . . . . no
C167 C166 C171 C172 -38.1(7) . . . . no
C167 C166 C170 C211 171.3(4) . . . . no
C167 C166 C170 C169 2.3(5) . . . . no
C171 C166 C167 C181 -1.8(7) . . . . no
Fe4 C166 C170 C169 59.9(3) . . . . no
C170 C166 C167 C181 -174.9(4) . . . . no
C170 C166 C167 C168 -3.1(5) . . . . no
C170 C166 C167 Fe4 57.8(3) . . . . no
C167 C166 C171 C173 146.8(5) . . . . no
C171 C166 C167 Fe4 -129.0(4) . . . . no
Fe4 C166 C167 C168 -60.9(3) . . . . no
C171 C166 C167 C168 170.0(4) . . . . no
Fe4 C166 C167 C181 127.3(4) . . . . no
C168 C167 C181 C183 -42.6(7) . . . . no
Fe4 C167 C181 C182 47.1(7) . . . . no
Fe4 C167 C181 C183 -134.2(4) . . . . no
C181 C167 C168 C191 1.0(7) . . . . no
C166 C167 C181 C183 127.8(5) . . . . no
C168 C167 C181 C182 138.7(5) . . . . no
C166 C167 C181 C182 -50.9(7) . . . . no
C181 C167 C168 Fe4 -125.1(4) . . . . no
C166 C167 C168 C169 2.8(4) . . . . no
Fe4 C167 C168 C191 126.2(4) . . . . no
C181 C167 C168 C169 174.8(4) . . . . no
C166 C167 C168 C191 -171.0(4) . . . . no
C166 C167 C168 Fe4 62.8(3) . . . . no
Fe4 C167 C168 C169 -60.0(3) . . . . no
Fe4 C168 C191 C192 48.8(7) . . . . no
Fe4 C168 C191 C193 -137.2(4) . . . . no
C191 C168 C169 C201 2.8(7) . . . . no
C167 C168 C169 C201 -171.1(4) . . . . no
C169 C168 C191 C192 140.9(5) . . . . no
C169 C168 C191 C193 -45.1(6) . . . . no
C167 C168 C191 C192 -46.2(7) . . . . no
C167 C168 C191 C193 127.8(5) . . . . no
C191 C168 C169 Fe4 -125.5(4) . . . . no
C191 C168 C169 C170 172.5(4) . . . . no
C167 C168 C169 Fe4 60.6(3) . . . . no
Fe4 C168 C169 C170 -62.0(3) . . . . no
C167 C168 C169 C170 -1.4(5) . . . . no
Fe4 C168 C169 C201 128.3(4) . . . . no
C168 C169 C170 C166 -0.6(5) . . . . no
C168 C169 C201 C202 -58.0(7) . . . . no
C168 C169 C170 C211 -170.0(4) . . . . no
C201 C169 C170 Fe4 -128.6(4) . . . . no
C168 C169 C170 Fe4 61.5(3) . . . . no
Fe4 C169 C170 C211 128.6(4) . . . . no
C170 C169 C201 C202 133.9(5) . . . . no
C170 C169 C201 C203 -51.9(6) . . . . no
C201 C169 C170 C166 169.4(4) . . . . no
C201 C169 C170 C211 0.0(7) . . . . no
C168 C169 C201 C203 116.1(5) . . . . no
Fe4 C169 C170 C166 -62.0(3) . . . . no
Fe4 C169 C201 C203 -147.7(4) . . . . no
Fe4 C169 C201 C202 38.1(8) . . . . no
C169 C170 C211 C213 117.0(5) . . . . no
C169 C170 C211 C212 -59.7(6) . . . . no
Fe4 C170 C211 C212 32.1(7) . . . . no
Fe4 C170 C211 C213 -151.3(4) . . . . no
C166 C170 C211 C213 -50.4(7) . . . . no
C166 C170 C211 C212 133.0(5) . . . . no
C166 C171 C173 C175 174.5(5) . . . . no
C172 C171 C173 C175 -0.7(7) . . . . no
C173 C171 C172 C174 -0.4(8) . . . . no
C166 C171 C172 C174 -175.6(5) . . . . no
C171 C172 C174 C176 -0.6(10) . . . . no
C171 C173 C175 C176 2.8(8) . . . . no
C172 C174 C176 C175 2.6(10) . . . . no
C172 C174 C176 C177 179.5(6) . . . . no
C173 C175 C176 C177 179.4(6) . . . . no
C173 C175 C176 C174 -3.7(9) . . . . no
C175 C176 C177 C178 96.6(9) . . . . no
C174 C176 C177 C178 -80.3(9) . . . . no
C176 C177 C178 C179 171.2(7) . . . . no
C177 C178 C179 C180 179.4(9) . . . . no
C182 C181 C183 C185 -0.8(8) . . . . no
C167 C181 C183 C185 -179.6(5) . . . . no
C167 C181 C182 C184 178.0(6) . . . . no
C183 C181 C182 C184 -0.8(9) . . . . no
C181 C182 C184 C186 2.2(11) . . . . no
C181 C183 C185 C186 1.0(9) . . . . no
C182 C184 C186 C185 -1.9(11) . . . . no
C182 C184 C186 C187 176.8(8) . . . . no
C183 C185 C186 C184 0.3(10) . . . . no
C183 C185 C186 C187 -178.3(7) . . . . no
C184 C186 C187 C188 156.4(9) . . . . no
C185 C186 C187 C188 -25.1(12) . . . . no
C186 C187 C188 C189 -71.6(15) . . . . no
C187 C188 C189 C190 -163.4(13) . . . . no
C168 C191 C192 C194 174.7(5) . . . . no
C192 C191 C193 C195 0.9(7) . . . . no
C168 C191 C193 C195 -173.5(5) . . . . no
C193 C191 C192 C194 0.6(7) . . . . no
C191 C192 C194 C196 -1.1(8) . . . . no
C191 C193 C195 C196 -1.8(8) . . . . no
C192 C194 C196 C195 0.2(8) . . . . no
C192 C194 C196 C197 -177.7(7) . . . . no
C193 C195 C196 C197 179.3(6) . . . . no
C193 C195 C196 C194 1.2(8) . . . . no
C195 C196 C197 C198 -159.8(9) . . . . no
C194 C196 C197 C198 18.1(13) . . . . no
C196 C197 C198 C199 -179.7(10) . . . . no
C197 C198 C199 C200 174.8(12) . . . . no
C169 C201 C202 C204 173.4(5) . . . . no
C203 C201 C202 C204 -0.8(8) . . . . no
C169 C201 C203 C205 -174.0(5) . . . . no
C202 C201 C203 C205 0.5(8) . . . . no
C201 C202 C204 C206 -0.4(8) . . . . no
C201 C203 C205 C206 1.0(8) . . . . no
C202 C204 C206 C207 -178.4(5) . . . . no
C202 C204 C206 C205 1.8(8) . . . . no
C203 C205 C206 C204 -2.1(8) . . . . no
C203 C205 C206 C207 178.1(5) . . . . no
C205 C206 C207 C208 -63.6(7) . . . . no
C204 C206 C207 C208 116.6(6) . . . . no
C206 C207 C208 C209 170.8(5) . . . . no
C207 C208 C209 C210 -172.9(6) . . . . no
C170 C211 C212 C214 177.9(5) . . . . no
C212 C211 C213 C215 0.0(7) . . . . no
C213 C211 C212 C214 1.3(8) . . . . no
C170 C211 C213 C215 -176.8(4) . . . . no
C211 C212 C214 C216 0.4(10) . . . . no
C211 C213 C215 C216 -2.8(8) . . . . no
C212 C214 C216 C217 -179.6(7) . . . . no
C212 C214 C216 C215 -3.2(10) . . . . no
C213 C215 C216 C214 4.4(9) . . . . no
C213 C215 C216 C217 -179.2(6) . . . . no
C214 C216 C217 C21A 67.3(12) . . . . no
C215 C216 C217 C21A -109.1(10) . . . . no
C215 C216 C217 C218 -62.0(12) . . . . no
C214 C216 C217 C218 114.4(11) . . . . no
C216 C217 C218 C21B -115.9(12) . . . . no
C216 C217 C218 C219 -66.2(14) . . . . no
C21A C217 C218 C21B -37.6(14) . . . . no
C21A C217 C218 C219 12.0(13) . . . . no
C216 C217 C218 C21A -78.2(15) . . . . no
C21B C218 C219 C220 32(2) . . . . no
C217 C218 C219 C21A -21(2) . . . . no
C217 C218 C219 C21B -112.1(13) . . . . no
C217 C218 C219 C220 -80(2) . . . . no
C21A C218 C219 C21B -92(2) . . . . no
C21A C218 C219 C220 -60(3) . . . . no
C21B C218 C219 C21A 92(2) . . . . no
C21A C219 C220 C21B -81(2) . . . . no
C21A C219 C220 C21C -143(2) . . . . no
C21B C219 C220 C21A 81(2) . . . . no
C21B C219 C220 C21C -62.2(16) . . . . no
C218 C219 C220 C21A 42(2) . . . . no
C218 C219 C220 C21B -39(2) . . . . no
C218 C219 C220 C21C -101(2) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C8 H8 O2 0.9300 2.5800 3.234(6) 127.00 . yes
C135 H13G O8 0.9600 2.6000 3.313(9) 131.00 4_465 yes
C21B H21K O6 0.9700 2.4900 3.191(16) 130.00 3_655 yes
C192 H192 O8 0.9300 2.5400 3.226(6) 131.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

# start Validation Reply Form
_vrf_PLAT220_5                   
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.9 Ratio 
RESPONSE: n-Butylgroups are heavily disordered.Some had to be strongly
restrained.
;
_vrf_PLAT222_5                   
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        8.9 Ratio 
RESPONSE: n-Butylgroups are heavily disordered.Some had to be strongly
restrained.
;
_vrf_PLAT411_5                   
;
PROBLEM: Short Inter H...H Contact  H18V   ..  H22A    ..       1.85 Ang.  
RESPONSE: n-Butylgroups are heavily disordered.Some had to be strongly
restrained.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 996975'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6a

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H130 Fe2 S4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C110 H130 Fe2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1692.13
_chemical_compound_source        'see text'

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'
S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   14.1813(1)
_cell_length_b                   15.5102(1)
_cell_length_c                   23.3895(1)
_cell_angle_alpha                107.255(1)
_cell_angle_beta                 101.438(1)
_cell_angle_gamma                95.228(1)
_cell_volume                     4753.33(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(3)
_cell_measurement_reflns_used    36734
_cell_measurement_theta_min      3.3759
_cell_measurement_theta_max      66.5521
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.4358
_exptl_crystal_size_mid          0.3376
_exptl_crystal_size_min          0.1862
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1812
_exptl_absorpt_coefficient_mu    3.612
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_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_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_T_max  0.595

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.0(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            66247
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_full        66.66
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             16722
# number of observed reflections (> n sig(I))
_reflns_number_gt                14430
_reflns_threshold_expression     >2σ(i)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0545P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         16722
_refine_ls_number_parameters     1072
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.043

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.59334(2) 0.33346(1) 0.83986(1) 1.000 0.0167(1) d . . .
Fe2 Fe Uani 0.58767(2) 0.18772(1) 0.68906(1) 1.000 0.0165(1) d . . .
S1 S Uani 0.72660(3) 0.28260(3) 0.83617(2) 1.000 0.0222(1) d . . .
S2 S Uani 0.72422(3) 0.20282(3) 0.75096(2) 1.000 0.0218(1) d . . .
S3 S Uani 0.55543(3) 0.32986(2) 0.73828(2) 1.000 0.0210(1) d . . .
S4 S Uani 0.49814(3) 0.22114(2) 0.75956(2) 1.000 0.0201(1) d . . .
C1 C Uani 0.62152(11) 0.37508(10) 0.93608(6) 1.000 0.0191(4) d . . .
C2 C Uani 0.52151(11) 0.33141(10) 0.90905(6) 1.000 0.0191(4) d . . .
C3 C Uani 0.47504(11) 0.38589(10) 0.87465(6) 1.000 0.0183(4) d . . .
C4 C Uani 0.54714(11) 0.46081(10) 0.87950(6) 1.000 0.0182(4) d . . .
C5 C Uani 0.63734(11) 0.45460(10) 0.91785(6) 1.000 0.0188(4) d . . .
C6 C Uani 0.69024(11) 0.34979(10) 0.98301(7) 1.000 0.0202(4) d . . .
C7 C Uani 0.71005(12) 0.26126(11) 0.97485(7) 1.000 0.0250(5) d . . .
C8 C Uani 0.72873(11) 0.41590(11) 1.04060(7) 1.000 0.0232(5) d . . .
C9 C Uani 0.76509(13) 0.23950(12) 1.02310(8) 1.000 0.0295(5) d . . .
C10 C Uani 0.78305(12) 0.39322(11) 1.08871(7) 1.000 0.0262(5) d . . .
C11 C Uani 0.80182(12) 0.30471(12) 1.08115(7) 1.000 0.0272(5) d . . .
C12 C Uani 0.86092(13) 0.28003(13) 1.13355(8) 1.000 0.0349(6) d . . .
C13 C Uani 0.95866(14) 0.25477(15) 1.12282(9) 1.000 0.0391(6) d . . .
C14 C Uani 1.01859(16) 0.22687(17) 1.17433(10) 1.000 0.0506(7) d . . .
C15 C Uani 1.11495(18) 0.2018(2) 1.16172(12) 1.000 0.0709(10) d . . .
C16 C Uani 0.47562(11) 0.25115(10) 0.92179(7) 1.000 0.0213(4) d . . .
C17 C Uani 0.42070(13) 0.17337(12) 0.87634(8) 1.000 0.0313(5) d . . .
C18 C Uani 0.48746(12) 0.25338(12) 0.98285(8) 1.000 0.0295(5) d . . .
C19 C Uani 0.38467(14) 0.09920(12) 0.89170(9) 1.000 0.0393(6) d . . .
C20 C Uani 0.45068(13) 0.17951(14) 0.99762(9) 1.000 0.0386(6) d . . .
C21 C Uani 0.40070(14) 0.10016(12) 0.95248(9) 1.000 0.0368(6) d . . .
C22 C Uani 0.36423(16) 0.01920(15) 0.97045(13) 1.000 0.0544(8) d . . .
C23 C Uani 0.27030(17) 0.03088(16) 0.99408(11) 1.000 0.0558(8) d . . .
C24 C Uani 0.18258(17) 0.01748(18) 0.94074(12) 1.000 0.0607(9) d . . .
C25 C Uani 0.0911(2) 0.0177(2) 0.96340(18) 1.000 0.0904(13) d . . .
C26 C Uani 0.37008(11) 0.37160(10) 0.84427(7) 1.000 0.0198(4) d . . .
C27 C Uani 0.30020(11) 0.35143(11) 0.87492(7) 1.000 0.0240(5) d . . .
C28 C Uani 0.33784(11) 0.38409(11) 0.78741(7) 1.000 0.0234(5) d . . .
C29 C Uani 0.20150(12) 0.34370(11) 0.84939(8) 1.000 0.0287(5) d . . .
C30 C Uani 0.23906(12) 0.37691(11) 0.76245(7) 1.000 0.0281(5) d . . .
C31 C Uani 0.16923(12) 0.35600(11) 0.79239(8) 1.000 0.0287(5) d . . .
C32 C Uani 0.06170(12) 0.34621(13) 0.76380(9) 1.000 0.0371(6) d . . .
C33 C Uani 0.01196(12) 0.42553(12) 0.79224(8) 1.000 0.0319(5) d . . .
C34 C Uani -0.09532(12) 0.41078(13) 0.75959(9) 1.000 0.0363(6) d . . .
C35 C Uani -0.14837(15) 0.48758(17) 0.78665(10) 1.000 0.0499(8) d . . .
C36 C Uani 0.53183(11) 0.53634(10) 0.85395(7) 1.000 0.0197(4) d . . .
C37 C Uani 0.45364(11) 0.58311(10) 0.86280(7) 1.000 0.0224(5) d . . .
C38 C Uani 0.59826(11) 0.56778(11) 0.82500(7) 1.000 0.0229(5) d . . .
C39 C Uani 0.44279(12) 0.65874(11) 0.84345(7) 1.000 0.0257(5) d . . .
C40 C Uani 0.58692(12) 0.64349(11) 0.80617(7) 1.000 0.0265(5) d . . .
C41 C Uani 0.50905(12) 0.69028(11) 0.81474(7) 1.000 0.0259(5) d . . .
C42 C Uani 0.49765(13) 0.77292(12) 0.79396(8) 1.000 0.0321(5) d . . .
C43 C Uani 0.57422(13) 0.85687(11) 0.83216(8) 1.000 0.0318(5) d . . .
C44 C Uani 0.55941(14) 0.93994(12) 0.81128(9) 1.000 0.0341(6) d . . .
C45 C Uani 0.63390(18) 1.02402(14) 0.84860(11) 1.000 0.0517(7) d . . .
C46 C Uani 0.72698(11) 0.52449(10) 0.94175(7) 1.000 0.0204(4) d . . .
C47 C Uani 0.82015(11) 0.50147(11) 0.94562(7) 1.000 0.0245(5) d . . .
C48 C Uani 0.71930(11) 0.61703(11) 0.96472(7) 1.000 0.0236(5) d . . .
C49 C Uani 0.90237(12) 0.56854(11) 0.97127(7) 1.000 0.0270(5) d . . .
C50 C Uani 0.80165(12) 0.68349(11) 0.99052(7) 1.000 0.0271(5) d . . .
C51 C Uani 0.89492(12) 0.66047(11) 0.99409(7) 1.000 0.0268(5) d . . .
C52 C Uani 0.98475(13) 0.73329(12) 1.02179(8) 1.000 0.0327(5) d . . .
C53 C Uani 0.99814(12) 0.78585(12) 1.08981(8) 1.000 0.0319(5) d . . .
C54 C Uani 1.08536(12) 0.86245(12) 1.11431(8) 1.000 0.0339(5) d . . .
C55 C Uani 1.09045(15) 0.92360(15) 1.17919(9) 1.000 0.0476(6) d . . .
C56 C Uani 0.48033(10) 0.15562(10) 0.60440(6) 1.000 0.0185(4) d . . .
C57 C Uani 0.48028(10) 0.07814(10) 0.62546(6) 1.000 0.0182(4) d . . .
C58 C Uani 0.57502(11) 0.05191(10) 0.63002(6) 1.000 0.0188(4) d . . .
C59 C Uani 0.63517(10) 0.11430(10) 0.61192(6) 1.000 0.0175(4) d . . .
C60 C Uani 0.57680(10) 0.17954(10) 0.59689(6) 1.000 0.0183(4) d . . .
C61 C Uani 0.39294(10) 0.19567(10) 0.58491(7) 1.000 0.0190(4) d . . .
C62 C Uani 0.37283(11) 0.20319(10) 0.52592(7) 1.000 0.0222(5) d . . .
C63 C Uani 0.32705(11) 0.22119(11) 0.62133(7) 1.000 0.0231(5) d . . .
C64 C Uani 0.28910(11) 0.23445(11) 0.50382(7) 1.000 0.0254(5) d . . .
C65 C Uani 0.24384(11) 0.25322(12) 0.59891(8) 1.000 0.0273(5) d . . .
C66 C Uani 0.22347(12) 0.26101(12) 0.54010(8) 1.000 0.0281(5) d . B .
C67 C Uani 0.13445(15) 0.29870(18) 0.51621(10) 1.000 0.0503(8) d . . .
C68A C Uani 0.0681(3) 0.3287(3) 0.5559(2) 0.500 0.0469(16) d P B -1
C68B C Uani 0.0422(3) 0.2510(3) 0.5082(2) 0.500 0.0486(14) d P B -2
C69A C Uani -0.0262(5) 0.3577(5) 0.5251(3) 0.500 0.065(2) d P B -1
C69B C Uani -0.0430(3) 0.3045(4) 0.4989(3) 0.500 0.0550(16) d P B -2
C70A C Uani -0.0067(4) 0.4393(4) 0.5076(3) 0.500 0.077(2) d P B -1
C70B C Uani -0.0528(4) 0.3731(4) 0.5548(3) 0.500 0.0561(19) d P B -2
C71 C Uani 0.39707(11) 0.02582(10) 0.63724(7) 1.000 0.0198(4) d . . .
C72 C Uani 0.31161(11) -0.01157(10) 0.59123(7) 1.000 0.0227(5) d . . .
C73 C Uani 0.40663(11) 0.00315(11) 0.69138(7) 1.000 0.0230(5) d . . .
C74 C Uani 0.23987(11) -0.07202(11) 0.59872(8) 1.000 0.0265(5) d . . .
C75 C Uani 0.33460(12) -0.05611(11) 0.69853(8) 1.000 0.0276(5) d . . .
C76 C Uani 0.25028(12) -0.09577(11) 0.65211(8) 1.000 0.0279(5) d . . .
C77 C Uani 0.17495(13) -0.16269(13) 0.66146(9) 1.000 0.0365(6) d . . .
C78 C Uani 0.21137(14) -0.25038(13) 0.66671(9) 1.000 0.0378(6) d . . .
C79 C Uani 0.13833(15) -0.31296(14) 0.68165(11) 1.000 0.0464(7) d . . .
C80 C Uani 0.1736(2) -0.39912(16) 0.68856(13) 1.000 0.0642(10) d . . .
C81 C Uani 0.60139(11) -0.03151(10) 0.64371(7) 1.000 0.0191(4) d . . .
C82 C Uani 0.53889(11) -0.11467(10) 0.61339(7) 1.000 0.0216(4) d . . .
C83 C Uani 0.68865(11) -0.03208(11) 0.68367(7) 1.000 0.0248(5) d . . .
C84 C Uani 0.56161(11) -0.19467(11) 0.62347(7) 1.000 0.0240(5) d . . .
C85 C Uani 0.71093(12) -0.11227(11) 0.69345(7) 1.000 0.0276(5) d . . .
C86 C Uani 0.64776(12) -0.19488(11) 0.66419(7) 1.000 0.0250(5) d . . .
C87 C Uani 0.67318(13) -0.28037(11) 0.67712(8) 1.000 0.0313(5) d . . .
C88 C Uani 0.75617(14) -0.31760(12) 0.65079(9) 1.000 0.0353(6) d . . .
C89 C Uani 0.78685(14) -0.39735(12) 0.67090(9) 1.000 0.0382(6) d . . .
C90 C Uani 0.86927(18) -0.43582(17) 0.64509(12) 1.000 0.0599(8) d . . .
C91 C Uani 0.73595(11) 0.10589(10) 0.60465(6) 1.000 0.0194(4) d . . .
C92 C Uani 0.81092(11) 0.18090(11) 0.62599(7) 1.000 0.0224(4) d . . .
C93 C Uani 0.75772(11) 0.02057(11) 0.57462(7) 1.000 0.0227(5) d . . .
C94 C Uani 0.90373(11) 0.16980(11) 0.61922(7) 1.000 0.0267(5) d . . .
C95 C Uani 0.85162(12) 0.01015(11) 0.56851(7) 1.000 0.0268(5) d . . .
C96 C Uani 0.92701(12) 0.08379(12) 0.59153(7) 1.000 0.0271(5) d . . .
C97 C Uani 1.03141(12) 0.07181(13) 0.59004(8) 1.000 0.0355(6) d . . .
C98 C Uani 1.10053(12) 0.10434(13) 0.65408(9) 1.000 0.0346(5) d . . .
C99 C Uani 1.07351(14) 0.05498(15) 0.69682(9) 1.000 0.0420(6) d . . .
C100 C Uani 1.14813(16) 0.08268(17) 0.75832(10) 1.000 0.0544(8) d . . .
C101 C Uani 0.60628(10) 0.25149(10) 0.57125(7) 1.000 0.0194(4) d . . .
C102 C Uani 0.58041(12) 0.33823(11) 0.58998(7) 1.000 0.0248(5) d . . .
C103 C Uani 0.65617(11) 0.23199(11) 0.52413(7) 1.000 0.0222(4) d . . .
C104 C Uani 0.60380(12) 0.40277(11) 0.56284(7) 1.000 0.0272(5) d . . .
C105 C Uani 0.67986(11) 0.29717(11) 0.49758(7) 1.000 0.0260(5) d . . .
C106 C Uani 0.65472(11) 0.38402(11) 0.51646(7) 1.000 0.0259(5) d . . .
C107 C Uani 0.67853(13) 0.45462(12) 0.48673(8) 1.000 0.0319(5) d . . .
C108 C Uani 0.61156(12) 0.43815(11) 0.42366(8) 1.000 0.0277(5) d . . .
C109 C Uani 0.62970(14) 0.51616(12) 0.39797(8) 1.000 0.0319(5) d . . .
C110 C Uani 0.57047(16) 0.49646(14) 0.33278(9) 1.000 0.0427(7) d . . .
H7 H Uiso 0.68620 0.21630 0.93670 1.000 0.0300 c R . .
H8 H Uiso 0.71780 0.47590 1.04680 1.000 0.0280 c R . .
H9 H Uiso 0.77780 0.18000 1.01660 1.000 0.0350 c R . .
H10 H Uiso 0.80740 0.43820 1.12680 1.000 0.0310 c R . .
H10A H Uiso 1.12760 0.04960 0.78370 1.000 0.0820 c R . .
H10B H Uiso 1.15350 0.14710 0.77870 1.000 0.0820 c R . .
H10C H Uiso 1.21030 0.06870 0.75130 1.000 0.0820 c R . .
H10D H Uiso 0.74520 0.45500 0.48250 1.000 0.0380 c R . .
H10E H Uiso 0.67440 0.51450 0.51370 1.000 0.0380 c R . .
H10F H Uiso 0.54430 0.43080 0.42690 1.000 0.0330 c R . .
H10G H Uiso 0.62130 0.38180 0.39520 1.000 0.0330 c R . .
H10H H Uiso 0.61380 0.57130 0.42440 1.000 0.0380 c R . .
H10I H Uiso 0.69840 0.52740 0.39870 1.000 0.0380 c R . .
H11A H Uiso 0.58490 0.54740 0.31890 1.000 0.0640 c R . .
H11B H Uiso 0.50230 0.48690 0.33190 1.000 0.0640 c R . .
H11C H Uiso 0.58670 0.44260 0.30620 1.000 0.0640 c R . .
H12A H Uiso 0.82370 0.22890 1.13920 1.000 0.0420 c R . .
H12B H Uiso 0.87220 0.33150 1.17120 1.000 0.0420 c R . .
H13A H Uiso 0.99640 0.30670 1.11820 1.000 0.0470 c R . .
H13B H Uiso 0.94720 0.20460 1.08450 1.000 0.0470 c R . .
H14A H Uiso 1.03090 0.27700 1.21270 1.000 0.0610 c R . .
H14B H Uiso 0.98130 0.17490 1.17910 1.000 0.0610 c R . .
H15A H Uiso 1.14990 0.18470 1.19520 1.000 0.1070 c R . .
H15B H Uiso 1.15280 0.25350 1.15790 1.000 0.1070 c R . .
H15C H Uiso 1.10320 0.15150 1.12410 1.000 0.1070 c R . .
H17 H Uiso 0.40800 0.17100 0.83530 1.000 0.0380 c R . .
H18 H Uiso 0.52090 0.30580 1.01430 1.000 0.0350 c R . .
H19 H Uiso 0.34890 0.04750 0.86050 1.000 0.0470 c R . .
H20 H Uiso 0.45970 0.18320 1.03880 1.000 0.0460 c R . .
H22A H Uiso 0.41470 0.01150 1.00240 1.000 0.0650 c R . .
H22B H Uiso 0.35160 -0.03580 0.93500 1.000 0.0650 c R . .
H23A H Uiso 0.25940 -0.01340 1.01480 1.000 0.0670 c R . .
H23B H Uiso 0.27790 0.09160 1.02360 1.000 0.0670 c R . .
H24A H Uiso 0.18950 0.06630 0.92310 1.000 0.0730 c R . .
H24B H Uiso 0.17930 -0.04020 0.90890 1.000 0.0730 c R . .
H25A H Uiso 0.03620 0.00940 0.92970 1.000 0.1360 c R . .
H25B H Uiso 0.09440 0.07510 0.99470 1.000 0.1360 c R . .
H25C H Uiso 0.08410 -0.03110 0.98030 1.000 0.1360 c R . .
H27 H Uiso 0.32010 0.34310 0.91300 1.000 0.0290 c R . .
H28 H Uiso 0.38290 0.39740 0.76600 1.000 0.0280 c R . .
H29 H Uiso 0.15620 0.33010 0.87060 1.000 0.0340 c R . .
H30 H Uiso 0.21910 0.38630 0.72470 1.000 0.0340 c R . .
H32A H Uiso 0.02860 0.29080 0.76690 1.000 0.0450 c R . .
H32B H Uiso 0.05360 0.33870 0.72030 1.000 0.0450 c R . .
H33A H Uiso 0.04480 0.48160 0.78990 1.000 0.0380 c R . .
H33B H Uiso 0.01740 0.43230 0.83540 1.000 0.0380 c R . .
H34A H Uiso -0.10020 0.40420 0.71650 1.000 0.0440 c R . .
H34B H Uiso -0.12740 0.35410 0.76150 1.000 0.0440 c R . .
H35A H Uiso -0.21520 0.47410 0.76410 1.000 0.0750 c R . .
H35B H Uiso -0.11810 0.54380 0.78400 1.000 0.0750 c R . .
H35C H Uiso -0.14540 0.49360 0.82900 1.000 0.0750 c R . .
H37 H Uiso 0.40830 0.56340 0.88190 1.000 0.0270 c R . .
H38 H Uiso 0.65070 0.53750 0.81830 1.000 0.0270 c R . .
H39 H Uiso 0.39020 0.68890 0.84980 1.000 0.0310 c R . .
H40 H Uiso 0.63240 0.66360 0.78730 1.000 0.0320 c R . .
H42A H Uiso 0.43340 0.78850 0.79610 1.000 0.0390 c R . .
H42B H Uiso 0.50150 0.75720 0.75120 1.000 0.0390 c R . .
H43A H Uiso 0.57160 0.87200 0.87510 1.000 0.0380 c R . .
H43B H Uiso 0.63840 0.84210 0.82910 1.000 0.0380 c R . .
H44A H Uiso 0.56220 0.92460 0.76840 1.000 0.0410 c R . .
H44B H Uiso 0.49490 0.95410 0.81400 1.000 0.0410 c R . .
H45A H Uiso 0.62030 1.07360 0.83330 1.000 0.0780 c R . .
H45B H Uiso 0.69790 1.01120 0.84520 1.000 0.0780 c R . .
H45C H Uiso 0.63080 1.04060 0.89100 1.000 0.0780 c R . .
H47 H Uiso 0.82750 0.44040 0.93090 1.000 0.0290 c R . .
H48 H Uiso 0.65790 0.63430 0.96270 1.000 0.0280 c R . .
H49 H Uiso 0.96380 0.55140 0.97320 1.000 0.0320 c R . .
H50 H Uiso 0.79450 0.74450 1.00570 1.000 0.0320 c R . .
H52A H Uiso 0.98140 0.77650 0.99900 1.000 0.0390 c R . .
H52B H Uiso 1.04170 0.70450 1.01650 1.000 0.0390 c R . .
H53A H Uiso 1.00660 0.74380 1.11320 1.000 0.0380 c R . .
H53B H Uiso 0.93970 0.81170 1.09590 1.000 0.0380 c R . .
H54A H Uiso 1.14470 0.83590 1.11390 1.000 0.0410 c R . .
H54B H Uiso 1.08180 0.89930 1.08710 1.000 0.0410 c R . .
H55A H Uiso 1.14670 0.97040 1.19250 1.000 0.0710 c R . .
H55B H Uiso 1.09520 0.88770 1.20650 1.000 0.0710 c R . .
H55C H Uiso 1.03270 0.95140 1.17970 1.000 0.0710 c R . .
H62 H Uiso 0.41620 0.18700 0.50100 1.000 0.0270 c R . .
H63 H Uiso 0.33880 0.21680 0.66080 1.000 0.0280 c R . .
H64 H Uiso 0.27660 0.23770 0.46400 1.000 0.0310 c R . .
H65 H Uiso 0.20060 0.26990 0.62390 1.000 0.0330 c R . .
H67A H Uiso 0.15700 0.35030 0.50430 0.500 0.0600 c RP A -1
H67B H Uiso 0.09660 0.25210 0.47890 0.500 0.0600 c RP A -1
H67C H Uiso 0.13800 0.35970 0.54440 0.500 0.0600 d RP A -2
H67D H Uiso 0.13950 0.30530 0.47690 0.500 0.0600 d RP A -2
H68A H Uiso 0.10330 0.38000 0.59130 0.500 0.0560 c RP B -1
H68B H Uiso 0.04930 0.27940 0.57100 0.500 0.0560 c RP B -1
H68C H Uiso 0.04130 0.23190 0.54400 0.500 0.0580 c RP B -2
H68D H Uiso 0.03110 0.19620 0.47280 0.500 0.0580 c RP B -2
H69A H Uiso -0.06050 0.30750 0.48870 0.500 0.0770 c RP B -1
H69B H Uiso -0.06850 0.36910 0.55350 0.500 0.0770 c RP B -1
H69C H Uiso -0.03430 0.33480 0.46900 0.500 0.0660 c RP B -2
H69D H Uiso -0.10320 0.26130 0.48150 0.500 0.0660 c RP B -2
H70A H Uiso -0.06720 0.45430 0.48940 0.500 0.1150 c RP B -1
H70B H Uiso 0.03340 0.42780 0.47850 0.500 0.1150 c RP B -1
H70C H Uiso 0.02640 0.48940 0.54360 0.500 0.1150 c RP B -1
H70D H Uiso -0.10720 0.40310 0.54500 0.500 0.0840 c RP B -2
H70E H Uiso 0.00560 0.41750 0.57180 0.500 0.0840 c RP B -2
H70F H Uiso -0.06340 0.34390 0.58440 0.500 0.0840 c RP B -2
H72 H Uiso 0.30250 0.00400 0.55530 1.000 0.0270 c R . .
H73 H Uiso 0.46230 0.02830 0.72300 1.000 0.0280 c R . .
H74 H Uiso 0.18380 -0.09700 0.56730 1.000 0.0320 c R . .
H75 H Uiso 0.34250 -0.06990 0.73510 1.000 0.0330 c R . .
H77A H Uiso 0.11830 -0.17870 0.62710 1.000 0.0440 c R . .
H77B H Uiso 0.15440 -0.13290 0.69860 1.000 0.0440 c R . .
H78A H Uiso 0.22630 -0.28310 0.62810 1.000 0.0450 c R . .
H78B H Uiso 0.27130 -0.23430 0.69870 1.000 0.0450 c R . .
H79A H Uiso 0.12220 -0.27940 0.71970 1.000 0.0560 c R . .
H79B H Uiso 0.07900 -0.32980 0.64920 1.000 0.0560 c R . .
H80A H Uiso 0.12370 -0.43520 0.69780 1.000 0.0960 c R . .
H80B H Uiso 0.23120 -0.38330 0.72140 1.000 0.0960 c R . .
H80C H Uiso 0.18830 -0.43360 0.65080 1.000 0.0960 c R . .
H82 H Uiso 0.48100 -0.11630 0.58590 1.000 0.0260 c R . .
H83 H Uiso 0.73220 0.02210 0.70390 1.000 0.0300 c R . .
H84 H Uiso 0.51870 -0.24910 0.60280 1.000 0.0290 c R . .
H85 H Uiso 0.76950 -0.11100 0.72020 1.000 0.0330 c R . .
H87A H Uiso 0.61580 -0.32720 0.66040 1.000 0.0380 c R . .
H87B H Uiso 0.69040 -0.26770 0.72140 1.000 0.0380 c R . .
H88A H Uiso 0.81170 -0.26900 0.66380 1.000 0.0420 c R . .
H88B H Uiso 0.73630 -0.33730 0.60620 1.000 0.0420 c R . .
H89A H Uiso 0.80670 -0.37740 0.71550 1.000 0.0460 c R . .
H89B H Uiso 0.73110 -0.44560 0.65800 1.000 0.0460 c R . .
H90A H Uiso 0.88500 -0.48580 0.65950 1.000 0.0900 c R . .
H90B H Uiso 0.92540 -0.38900 0.65840 1.000 0.0900 c R . .
H90C H Uiso 0.84980 -0.45720 0.60090 1.000 0.0900 c R . .
H92 H Uiso 0.79800 0.23890 0.64490 1.000 0.0270 c R . .
H93 H Uiso 0.70850 -0.03000 0.55850 1.000 0.0270 c R . .
H94 H Uiso 0.95230 0.22080 0.63340 1.000 0.0320 c R . .
H95 H Uiso 0.86430 -0.04750 0.54850 1.000 0.0320 c R . .
H97A H Uiso 1.05400 0.10570 0.56520 1.000 0.0430 c R . .
H97B H Uiso 1.03340 0.00770 0.57040 1.000 0.0430 c R . .
H98A H Uiso 1.16600 0.09590 0.64970 1.000 0.0420 c R . .
H98B H Uiso 1.10120 0.16930 0.67270 1.000 0.0420 c R . .
H99A H Uiso 1.06740 -0.01040 0.67690 1.000 0.0500 c R . .
H99B H Uiso 1.01060 0.06790 0.70430 1.000 0.0500 c R . .
H102 H Uiso 0.54700 0.35290 0.62110 1.000 0.0300 c R . .
H103 H Uiso 0.67370 0.17440 0.51040 1.000 0.0270 c R . .
H104 H Uiso 0.58510 0.46000 0.57580 1.000 0.0330 c R . .
H105 H Uiso 0.71330 0.28260 0.46640 1.000 0.0310 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.1207(5) . . yes
Fe1 S3 2.3123(4) . . yes
Fe1 S4 2.2383(4) . . yes
Fe1 C1 2.0917(13) . . yes
Fe1 C2 2.0822(15) . . yes
Fe1 C3 2.1296(16) . . yes
Fe1 C4 2.1402(16) . . yes
Fe1 C5 2.1327(14) . . yes
Fe2 S2 2.1225(5) . . yes
Fe2 S3 2.2981(4) . . yes
Fe2 S4 2.2456(5) . . yes
Fe2 C56 2.1372(14) . . yes
Fe2 C57 2.1333(15) . . yes
Fe2 C58 2.1174(15) . . yes
Fe2 C59 2.0998(14) . . yes
Fe2 C60 2.0953(13) . . yes
S1 S2 2.0018(5) . . yes
S3 S4 2.0396(5) . . yes
C1 C2 1.444(2) . . no
C1 C5 1.433(2) . . no
C1 C6 1.486(2) . . no
C2 C3 1.446(2) . . no
C2 C16 1.487(2) . . no
C3 C4 1.438(2) . . no
C3 C26 1.482(2) . . no
C4 C5 1.438(2) . . no
C4 C36 1.479(2) . . no
C5 C46 1.487(2) . . no
C6 C7 1.392(2) . . no
C6 C8 1.397(2) . . no
C7 C9 1.386(2) . . no
C8 C10 1.387(2) . . no
C9 C11 1.395(2) . . no
C10 C11 1.389(3) . . no
C11 C12 1.510(3) . . no
C12 C13 1.522(3) . . no
C13 C14 1.527(3) . . no
C14 C15 1.515(4) . . no
C16 C17 1.390(2) . . no
C16 C18 1.394(2) . . no
C17 C19 1.387(3) . . no
C18 C20 1.379(3) . . no
C19 C21 1.390(3) . . no
C20 C21 1.380(3) . . no
C21 C22 1.517(3) . . no
C22 C23 1.546(3) . . no
C23 C24 1.527(4) . . no
C24 C25 1.495(4) . . no
C26 C27 1.397(2) . . no
C26 C28 1.394(2) . . no
C27 C29 1.388(2) . . no
C28 C30 1.387(2) . . no
C29 C31 1.396(2) . . no
C30 C31 1.388(2) . . no
C31 C32 1.513(3) . . no
C32 C33 1.521(3) . . no
C33 C34 1.524(3) . . no
C34 C35 1.513(3) . . no
C36 C37 1.395(2) . . no
C36 C38 1.396(2) . . no
C37 C39 1.387(2) . . no
C38 C40 1.383(2) . . no
C39 C41 1.391(2) . . no
C40 C41 1.391(2) . . no
C41 C42 1.511(3) . . no
C42 C43 1.530(3) . . no
C43 C44 1.525(3) . . no
C44 C45 1.512(3) . . no
C46 C47 1.393(2) . . no
C46 C48 1.398(2) . . no
C47 C49 1.390(2) . . no
C48 C50 1.387(2) . . no
C49 C51 1.388(2) . . no
C50 C51 1.394(2) . . no
C51 C52 1.515(3) . . no
C52 C53 1.521(2) . . no
C53 C54 1.522(3) . . no
C54 C55 1.516(3) . . no
C56 C57 1.428(2) . . no
C56 C60 1.443(2) . . no
C56 C61 1.488(2) . . no
C57 C58 1.432(2) . . no
C57 C71 1.488(2) . . no
C58 C59 1.442(2) . . no
C58 C81 1.484(2) . . no
C59 C60 1.443(2) . . no
C59 C91 1.485(2) . . no
C60 C101 1.480(2) . . no
C61 C63 1.392(2) . . no
C61 C62 1.394(2) . . no
C62 C64 1.387(2) . . no
C63 C65 1.389(2) . . no
C64 C66 1.390(2) . . no
C65 C66 1.392(3) . . no
C66 C67 1.515(3) . . no
C67 C68A 1.461(5) . . no
C67 C68B 1.392(5) . . no
C68A C69A 1.559(9) . . no
C68A C68B 1.338(6) . . no
C68B C69B 1.543(7) . . no
C69A C70A 1.461(10) . . no
C69A C70B 0.839(9) . . no
C69A C69B 0.848(10) . . no
C69B C70B 1.461(9) . . no
C71 C73 1.397(2) . . no
C71 C72 1.396(2) . . no
C72 C74 1.393(2) . . no
C73 C75 1.380(2) . . no
C74 C76 1.388(2) . . no
C75 C76 1.394(2) . . no
C76 C77 1.514(3) . . no
C77 C78 1.528(3) . . no
C78 C79 1.516(3) . . no
C79 C80 1.510(4) . . no
C81 C82 1.397(2) . . no
C81 C83 1.398(2) . . no
C82 C84 1.384(2) . . no
C83 C85 1.382(2) . . no
C84 C86 1.393(2) . . no
C85 C86 1.393(2) . . no
C86 C87 1.504(3) . . no
C87 C88 1.516(3) . . no
C88 C89 1.517(3) . . no
C89 C90 1.510(3) . . no
C91 C93 1.396(2) . . no
C91 C92 1.397(2) . . no
C92 C94 1.377(2) . . no
C93 C95 1.386(2) . . no
C94 C96 1.400(2) . . no
C95 C96 1.386(3) . . no
C96 C97 1.515(2) . . no
C97 C98 1.529(3) . . no
C98 C99 1.512(3) . . no
C99 C100 1.523(3) . . no
C101 C102 1.393(2) . . no
C101 C103 1.399(2) . . no
C102 C104 1.384(2) . . no
C103 C105 1.383(2) . . no
C104 C106 1.395(2) . . no
C105 C106 1.391(2) . . no
C106 C107 1.508(3) . . no
C107 C108 1.523(2) . . no
C7 H7 0.9300 . . no
C108 C109 1.526(3) . . no
C8 H8 0.9300 . . no
C109 C110 1.514(3) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12A 0.9700 . . no
C12 H12B 0.9700 . . no
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 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 H32A 0.9700 . . no
C32 H32B 0.9700 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C34 H34A 0.9700 . . no
C34 H34B 0.9700 . . no
C35 H35A 0.9600 . . no
C35 H35B 0.9600 . . no
C35 H35C 0.9600 . . no
C37 H37 0.9300 . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C45 H45A 0.9600 . . no
C45 H45B 0.9600 . . no
C45 H45C 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 H53A 0.9700 . . no
C53 H53B 0.9700 . . no
C54 H54A 0.9700 . . no
C54 H54B 0.9700 . . no
C55 H55A 0.9600 . . no
C55 H55B 0.9600 . . no
C55 H55C 0.9600 . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C67 H67A 0.9700 . . no
C67 H67B 0.9700 . . no
C67 H67C 0.9700 . . no
C67 H67D 0.9700 . . no
C68A H67C 1.1800 . . no
C68A H68A 0.9700 . . no
C68A H68B 0.9700 . . no
C68B H67B 1.1300 . . no
C68B H68C 0.9700 . . no
C68B H68D 0.9700 . . no
C69A H69A 0.9700 . . no
C69A H69B 0.9700 . . no
C69A H69C 1.2300 . . no
C69A H70E 1.1800 . . no
C69B H69A 0.3300 . . no
C69B H69C 0.9700 . . no
C69B H69D 0.9700 . . no
C70A H70A 0.9600 . . no
C70A H70B 0.9600 . . no
C70A H70C 0.9600 . . no
C70B H69B 0.2200 . . no
C70B H70D 0.9600 . . no
C70B H70E 0.9600 . . no
C70B H70F 0.9600 . . no
C72 H72 0.9300 . . no
C73 H73 0.9300 . . no
C74 H74 0.9300 . . no
C75 H75 0.9300 . . no
C77 H77A 0.9700 . . no
C77 H77B 0.9700 . . no
C78 H78A 0.9700 . . no
C78 H78B 0.9700 . . no
C79 H79A 0.9700 . . no
C79 H79B 0.9700 . . no
C80 H80A 0.9600 . . no
C80 H80B 0.9600 . . no
C80 H80C 0.9600 . . no
C82 H82 0.9300 . . no
C83 H83 0.9300 . . no
C84 H84 0.9300 . . no
C85 H85 0.9300 . . no
C87 H87A 0.9700 . . no
C87 H87B 0.9700 . . no
C88 H88A 0.9700 . . no
C88 H88B 0.9700 . . no
C89 H89A 0.9700 . . no
C89 H89B 0.9700 . . no
C90 H90A 0.9600 . . no
C90 H90B 0.9600 . . no
C90 H90C 0.9600 . . no
C92 H92 0.9300 . . no
C93 H93 0.9300 . . no
C94 H94 0.9300 . . no
C95 H95 0.9300 . . no
C97 H97A 0.9700 . . no
C97 H97B 0.9700 . . no
C98 H98A 0.9700 . . no
C98 H98B 0.9700 . . no
C99 H99A 0.9700 . . no
C99 H99B 0.9700 . . no
C100 H10A 0.9600 . . no
C100 H10B 0.9600 . . no
C100 H10C 0.9600 . . no
C102 H102 0.9300 . . no
C103 H103 0.9300 . . no
C104 H104 0.9300 . . no
C105 H105 0.9300 . . no
C107 H10D 0.9700 . . no
C107 H10E 0.9700 . . no
C108 H10F 0.9700 . . no
C108 H10G 0.9700 . . no
C109 H10H 0.9700 . . no
C109 H10I 0.9700 . . no
C110 H11A 0.9600 . . no
C110 H11B 0.9600 . . no
C110 H11C 0.9600 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 S3 95.52(2) . . . yes
S1 Fe1 S4 97.45(2) . . . yes
S1 Fe1 C1 94.19(5) . . . yes
S1 Fe1 C2 122.21(5) . . . yes
S1 Fe1 C3 160.81(4) . . . yes
S1 Fe1 C4 137.66(4) . . . yes
S1 Fe1 C5 101.96(4) . . . yes
S3 Fe1 S4 53.23(1) . . . yes
S3 Fe1 C1 163.77(5) . . . yes
S3 Fe1 C2 138.49(4) . . . yes
S3 Fe1 C3 103.66(4) . . . yes
S3 Fe1 C4 97.78(4) . . . yes
S3 Fe1 C5 125.11(4) . . . yes
S4 Fe1 C1 137.91(5) . . . yes
S4 Fe1 C2 101.16(4) . . . yes
S4 Fe1 C3 94.57(4) . . . yes
S4 Fe1 C4 122.52(4) . . . yes
S4 Fe1 C5 160.56(5) . . . yes
C1 Fe1 C2 40.48(6) . . . yes
C1 Fe1 C3 67.01(6) . . . yes
C1 Fe1 C4 66.45(6) . . . yes
C1 Fe1 C5 39.64(6) . . . yes
C2 Fe1 C3 40.13(6) . . . yes
C2 Fe1 C4 66.96(6) . . . yes
C2 Fe1 C5 67.27(6) . . . yes
C3 Fe1 C4 39.36(6) . . . yes
C3 Fe1 C5 66.39(6) . . . yes
C4 Fe1 C5 39.34(6) . . . yes
S2 Fe2 S3 94.93(2) . . . yes
S2 Fe2 S4 97.48(2) . . . yes
S2 Fe2 C56 159.97(4) . . . yes
S2 Fe2 C57 137.28(4) . . . yes
S2 Fe2 C58 101.32(4) . . . yes
S2 Fe2 C59 93.52(4) . . . yes
S2 Fe2 C60 121.86(4) . . . yes
S3 Fe2 S4 53.33(1) . . . yes
S3 Fe2 C56 98.94(4) . . . yes
S3 Fe2 C57 124.29(4) . . . yes
S3 Fe2 C58 163.48(4) . . . yes
S3 Fe2 C59 142.47(5) . . . yes
S3 Fe2 C60 106.56(5) . . . yes
S4 Fe2 C56 102.38(4) . . . yes
S4 Fe2 C57 94.09(4) . . . yes
S4 Fe2 C58 120.64(4) . . . yes
S4 Fe2 C59 159.77(4) . . . yes
S4 Fe2 C60 138.63(4) . . . yes
C56 Fe2 C57 39.06(6) . . . yes
C56 Fe2 C58 66.18(6) . . . yes
C56 Fe2 C59 66.75(5) . . . yes
C56 Fe2 C60 39.85(6) . . . yes
C57 Fe2 C58 39.37(6) . . . yes
C57 Fe2 C59 66.56(6) . . . yes
C57 Fe2 C60 66.58(6) . . . yes
C58 Fe2 C59 39.98(6) . . . yes
C58 Fe2 C60 67.15(6) . . . yes
C59 Fe2 C60 40.23(6) . . . yes
Fe1 S1 S2 111.32(2) . . . yes
Fe2 S2 S1 111.78(2) . . . yes
Fe1 S3 Fe2 101.14(2) . . . yes
Fe1 S3 S4 61.53(1) . . . yes
Fe2 S3 S4 62.02(2) . . . yes
Fe1 S4 Fe2 105.16(2) . . . yes
Fe1 S4 S3 65.25(2) . . . yes
Fe2 S4 S3 64.65(2) . . . yes
Fe1 C1 C2 69.41(8) . . . yes
Fe1 C1 C5 71.72(8) . . . yes
Fe1 C1 C6 132.32(11) . . . yes
C2 C1 C5 108.51(13) . . . no
C2 C1 C6 124.74(14) . . . no
C5 C1 C6 126.02(14) . . . no
Fe1 C2 C1 70.12(8) . . . yes
Fe1 C2 C3 71.70(8) . . . yes
Fe1 C2 C16 128.72(11) . . . yes
C1 C2 C3 107.49(14) . . . no
C1 C2 C16 124.15(13) . . . no
C3 C2 C16 128.02(14) . . . no
Fe1 C3 C2 68.17(9) . . . yes
Fe1 C3 C4 70.72(9) . . . yes
Fe1 C3 C26 130.36(10) . . . yes
C2 C3 C4 107.78(13) . . . no
C2 C3 C26 126.07(14) . . . no
C4 C3 C26 125.97(14) . . . no
Fe1 C4 C3 69.92(9) . . . yes
Fe1 C4 C5 70.05(9) . . . yes
Fe1 C4 C36 129.23(10) . . . yes
C3 C4 C5 108.45(13) . . . no
C3 C4 C36 126.94(14) . . . no
C5 C4 C36 124.46(14) . . . no
Fe1 C5 C1 68.64(8) . . . yes
Fe1 C5 C4 70.61(8) . . . yes
Fe1 C5 C46 132.52(11) . . . yes
C1 C5 C4 107.75(13) . . . no
C1 C5 C46 125.40(13) . . . no
C4 C5 C46 126.35(14) . . . no
C1 C6 C7 123.29(14) . . . no
C1 C6 C8 118.18(14) . . . no
C7 C6 C8 118.16(15) . . . no
C6 C7 C9 120.56(15) . . . no
C6 C8 C10 120.79(16) . . . no
C7 C9 C11 121.56(17) . . . no
C8 C10 C11 121.33(15) . . . no
C9 C11 C10 117.57(16) . . . no
C9 C11 C12 121.11(17) . . . no
C10 C11 C12 121.31(15) . . . no
C11 C12 C13 113.08(15) . . . no
C12 C13 C14 114.11(17) . . . no
C13 C14 C15 112.44(19) . . . no
C2 C16 C17 123.97(14) . . . no
C2 C16 C18 118.62(14) . . . no
C17 C16 C18 117.41(16) . . . no
C16 C17 C19 120.54(16) . . . no
C16 C18 C20 121.46(17) . . . no
C17 C19 C21 121.71(18) . . . no
C18 C20 C21 121.31(18) . . . no
C19 C21 C20 117.40(18) . . . no
C19 C21 C22 122.81(19) . . . no
C20 C21 C22 119.78(19) . . . no
C21 C22 C23 112.6(2) . . . no
C22 C23 C24 110.7(2) . . . no
C23 C24 C25 109.8(2) . . . no
C3 C26 C27 119.69(14) . . . no
C3 C26 C28 122.04(14) . . . no
C27 C26 C28 118.10(14) . . . no
C26 C27 C29 120.96(15) . . . no
C26 C28 C30 120.54(15) . . . no
C27 C29 C31 120.92(16) . . . no
C28 C30 C31 121.63(15) . . . no
C29 C31 C30 117.83(16) . . . no
C29 C31 C32 121.22(16) . . . no
C30 C31 C32 120.94(16) . . . no
C31 C32 C33 115.40(16) . . . no
C32 C33 C34 111.71(15) . . . no
C33 C34 C35 113.73(17) . . . no
C4 C36 C37 120.06(14) . . . no
C4 C36 C38 121.70(15) . . . no
C37 C36 C38 118.04(15) . . . no
C36 C37 C39 120.71(15) . . . no
C36 C38 C40 120.72(15) . . . no
C37 C39 C41 121.31(16) . . . no
C38 C40 C41 121.52(16) . . . no
C39 C41 C40 117.70(16) . . . no
C39 C41 C42 121.38(16) . . . no
C40 C41 C42 120.92(15) . . . no
C41 C42 C43 113.81(15) . . . no
C42 C43 C44 112.70(15) . . . no
C43 C44 C45 113.71(17) . . . no
C5 C46 C47 122.58(15) . . . no
C5 C46 C48 119.64(14) . . . no
C47 C46 C48 117.68(15) . . . no
C46 C47 C49 120.88(16) . . . no
C46 C48 C50 121.10(15) . . . no
C47 C49 C51 121.54(16) . . . no
C48 C50 C51 121.20(16) . . . no
C49 C51 C50 117.59(16) . . . no
C49 C51 C52 121.31(16) . . . no
C50 C51 C52 121.10(16) . . . no
C51 C52 C53 114.71(15) . . . no
C52 C53 C54 112.65(15) . . . no
C53 C54 C55 112.81(15) . . . no
Fe2 C56 C57 70.32(8) . . . yes
Fe2 C56 C60 68.51(8) . . . yes
Fe2 C56 C61 133.36(10) . . . yes
C57 C56 C60 107.93(13) . . . no
C57 C56 C61 125.65(13) . . . no
C60 C56 C61 125.86(14) . . . no
Fe2 C57 C56 70.62(8) . . . yes
Fe2 C57 C58 69.72(8) . . . yes
Fe2 C57 C71 128.75(10) . . . yes
C56 C57 C58 108.65(13) . . . no
C56 C57 C71 128.23(13) . . . no
C58 C57 C71 122.98(14) . . . no
Fe2 C58 C57 70.91(9) . . . yes
Fe2 C58 C59 69.35(8) . . . yes
Fe2 C58 C81 130.73(10) . . . yes
C57 C58 C59 107.87(13) . . . no
C57 C58 C81 125.08(14) . . . no
C59 C58 C81 126.67(14) . . . no
Fe2 C59 C58 70.67(8) . . . yes
Fe2 C59 C60 69.72(8) . . . yes
Fe2 C59 C91 129.44(10) . . . yes
C58 C59 C60 107.75(13) . . . no
C58 C59 C91 125.06(14) . . . no
C60 C59 C91 126.95(14) . . . no
Fe2 C60 C56 71.65(8) . . . yes
Fe2 C60 C59 70.06(8) . . . yes
Fe2 C60 C101 129.17(11) . . . yes
C56 C60 C59 107.78(13) . . . no
C56 C60 C101 125.48(13) . . . no
C59 C60 C101 126.38(13) . . . no
C56 C61 C62 118.48(13) . . . no
C56 C61 C63 123.21(14) . . . no
C62 C61 C63 118.20(14) . . . no
C61 C62 C64 121.00(14) . . . no
C61 C63 C65 120.29(15) . . . no
C62 C64 C66 121.17(15) . . . no
C63 C65 C66 121.76(15) . . . no
C64 C66 C65 117.56(16) . . . no
C64 C66 C67 120.50(16) . . . no
C65 C66 C67 121.93(16) . . . no
C66 C67 C68A 119.5(2) . . . no
C66 C67 C68B 119.1(3) . . . no
C68A C67 C68B 55.9(3) . . . no
C67 C68A C68B 59.5(3) . . . no
C67 C68A C69A 115.5(4) . . . no
C68B C68A C69A 85.5(4) . . . no
C67 C68B C68A 64.7(3) . . . no
C67 C68B C69B 115.4(4) . . . no
C68A C68B C69B 75.9(4) . . . no
C68A C69A C69B 90.3(7) . . . no
C68A C69A C70A 113.1(6) . . . no
C68A C69A C70B 100.8(7) . . . no
C69B C69A C70A 122.6(8) . . . no
C69B C69A C70B 120.0(11) . . . no
C70A C69A C70B 106.6(9) . . . no
C68B C69B C69A 107.6(7) . . . no
C68B C69B C70B 114.9(5) . . . no
C57 C71 C72 120.53(13) . . . no
C57 C71 C73 120.96(14) . . . no
C72 C71 C73 118.03(15) . . . no
C71 C72 C74 120.51(15) . . . no
C71 C73 C75 120.91(15) . . . no
C72 C74 C76 121.35(15) . . . no
C73 C75 C76 121.41(16) . . . no
C74 C76 C75 117.75(16) . . . no
C74 C76 C77 122.93(16) . . . no
C75 C76 C77 119.32(16) . . . no
C76 C77 C78 113.79(16) . . . no
C77 C78 C79 113.17(17) . . . no
C78 C79 C80 114.17(19) . . . no
C58 C81 C82 119.12(14) . . . no
C58 C81 C83 123.05(15) . . . no
C82 C81 C83 117.76(15) . . . no
C81 C82 C84 121.19(15) . . . no
C81 C83 C85 120.72(15) . . . no
C82 C84 C86 121.01(16) . . . no
C83 C85 C86 121.55(15) . . . no
C84 C86 C85 117.75(16) . . . no
C84 C86 C87 122.13(16) . . . no
C85 C86 C87 120.13(15) . . . no
C86 C87 C88 114.57(15) . . . no
C87 C88 C89 112.77(16) . . . no
C88 C89 C90 113.75(18) . . . no
C59 C91 C92 122.54(14) . . . no
C59 C91 C93 119.62(14) . . . no
C92 C91 C93 117.83(15) . . . no
C91 C92 C94 120.64(16) . . . no
C91 C93 C95 120.95(15) . . . no
C92 C94 C96 121.80(16) . . . no
C93 C95 C96 121.42(16) . . . no
C94 C96 C95 117.27(16) . . . no
C94 C96 C97 120.85(16) . . . no
C95 C96 C97 121.81(17) . . . no
C96 C97 C98 113.10(14) . . . no
C97 C98 C99 113.77(16) . . . no
C98 C99 C100 112.77(18) . . . no
C60 C101 C102 121.77(14) . . . no
C60 C101 C103 120.32(14) . . . no
C102 C101 C103 117.79(15) . . . no
C101 C102 C104 120.83(15) . . . no
C101 C103 C105 120.96(16) . . . no
C102 C104 C106 121.54(16) . . . no
C103 C105 C106 121.38(15) . . . no
C104 C106 C105 117.48(16) . . . no
C104 C106 C107 120.94(16) . . . no
C105 C106 C107 121.56(14) . . . no
C106 C107 C108 113.67(15) . . . no
C9 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C6 C8 H8 120.00 . . . no
C107 C108 C109 112.51(15) . . . no
C10 C8 H8 120.00 . . . no
C108 C109 C110 112.95(16) . . . 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 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 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
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 109.00 . . . no
C16 C17 H17 120.00 . . . no
C19 C17 H17 120.00 . . . no
C16 C18 H18 119.00 . . . no
C20 C18 H18 119.00 . . . no
C17 C19 H19 119.00 . . . no
C21 C19 H19 119.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C22 C23 H23A 110.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C24 C23 H23B 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C23 C24 H24A 110.00 . . . no
C23 C24 H24B 110.00 . . . no
C25 C24 H24A 110.00 . . . no
C25 C24 H24B 110.00 . . . no
H24A C24 H24B 108.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C27 H27 119.00 . . . 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 108.00 . . . no
C31 C32 H32B 108.00 . . . no
C33 C32 H32A 108.00 . . . no
C33 C32 H32B 108.00 . . . no
H32A C32 H32B 108.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C36 C37 H37 120.00 . . . no
C39 C37 H37 120.00 . . . no
C36 C38 H38 120.00 . . . no
C40 C38 H38 120.00 . . . 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 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
C43 C42 H42B 109.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C44 C43 H43A 109.00 . . . no
C44 C43 H43B 109.00 . . . no
H43A C43 H43B 108.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C45 C44 H44A 109.00 . . . no
C45 C44 H44B 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45C 110.00 . . . no
H45A C45 H45B 110.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C46 C47 H47 120.00 . . . no
C49 C47 H47 120.00 . . . no
C46 C48 H48 119.00 . . . no
C50 C48 H48 119.00 . . . no
C47 C49 H49 119.00 . . . no
C51 C49 H49 119.00 . . . 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 H53A 109.00 . . . no
C52 C53 H53B 109.00 . . . no
C54 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
H53A C53 H53B 108.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
C55 C54 H54A 109.00 . . . no
C55 C54 H54B 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C54 C55 H55A 110.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 109.00 . . . no
C61 C62 H62 120.00 . . . no
C64 C62 H62 119.00 . . . no
C61 C63 H63 120.00 . . . no
C65 C63 H63 120.00 . . . no
C62 C64 H64 119.00 . . . no
C66 C64 H64 119.00 . . . no
C63 C65 H65 119.00 . . . no
C66 C65 H65 119.00 . . . no
C66 C67 H67A 107.00 . . . no
C66 C67 H67B 107.00 . . . no
C66 C67 H67C 107.00 . . . no
C66 C67 H67D 108.00 . . . no
C68A C67 H67A 107.00 . . . no
C68A C67 H67B 107.00 . . . no
C68A C67 H67C 53.00 . . . no
C68A C67 H67D 132.00 . . . no
C68B C67 H67A 133.00 . . . no
C68B C67 H67B 54.00 . . . no
C68B C67 H67C 107.00 . . . no
C68B C67 H67D 108.00 . . . no
H67A C67 H67B 107.00 . . . no
H67A C67 H67C 62.00 . . . no
H67A C67 H67D 47.00 . . . no
H67B C67 H67C 145.00 . . . no
H67B C67 H67D 62.00 . . . no
H67C C67 H67D 107.00 . . . no
C67 C68A H68A 108.00 . . . no
C67 C68A H68B 108.00 . . . no
C68B C68A H67C 99.00 . . . no
C68B C68A H68A 165.00 . . . no
C68B C68A H68B 72.00 . . . no
C69A C68A H67C 112.00 . . . no
C69A C68A H68A 108.00 . . . no
C69A C68A H68B 108.00 . . . no
H67C C68A H68A 71.00 . . . no
H67C C68A H68B 138.00 . . . no
H68A C68A H68B 107.00 . . . no
C67 C68B H68B 92.00 . . . no
C67 C68B H68C 108.00 . . . no
C67 C68B H68D 109.00 . . . no
C68A C68B H67B 106.00 . . . no
C68A C68B H68C 76.00 . . . no
C68A C68B H68D 173.00 . . . no
C69B C68B H67B 117.00 . . . no
C69B C68B H68B 90.00 . . . no
C69B C68B H68C 108.00 . . . no
C69B C68B H68D 108.00 . . . no
H67B C68B H68B 134.00 . . . no
H67B C68B H68C 134.00 . . . no
H67B C68B H68D 67.00 . . . no
H68B C68B H68D 142.00 . . . no
H68C C68B H68D 107.00 . . . no
C68A C69A H69A 109.00 . . . no
C68A C69A H69B 109.00 . . . no
C68A C69A H69C 109.00 . . . no
C68A C69A H70E 75.00 . . . no
C69B C69A H69B 111.00 . . . no
C69B C69A H69C 52.00 . . . no
C69B C69A H70E 161.00 . . . no
C70A C69A H69A 109.00 . . . no
C70A C69A H69B 109.00 . . . no
C70A C69A H69C 71.00 . . . no
C70A C69A H70E 75.00 . . . no
C70B C69A H69A 118.00 . . . no
C70B C69A H69C 148.00 . . . no
C70B C69A H70E 54.00 . . . no
H69A C69A H69B 108.00 . . . no
H69A C69A H70E 172.00 . . . no
H69B C69A H69C 138.00 . . . no
H69B C69A H70E 64.00 . . . no
H69C C69A H70E 144.00 . . . no
C68B C69B H69A 144.00 . . . no
C68B C69B H69C 108.00 . . . no
C68B C69B H69D 109.00 . . . no
C69A C69B H69A 102.00 . . . no
C69A C69B H69C 85.00 . . . no
C69A C69B H69D 135.00 . . . no
C70B C69B H69A 101.00 . . . no
C70B C69B H69C 108.00 . . . no
C70B C69B H69D 109.00 . . . no
H69A C69B H69C 55.00 . . . no
H69A C69B H69D 59.00 . . . no
H69C C69B H69D 107.00 . . . no
C69A C70A H70A 109.00 . . . no
C69A C70A H70B 109.00 . . . no
C69A C70A H70C 109.00 . . . no
H70A C70A H70B 110.00 . . . no
H70A C70A H70C 109.00 . . . no
H70B C70A H70C 110.00 . . . no
C69A C70B H69B 121.00 . . . no
C69A C70B H70D 111.00 . . . no
C69A C70B H70E 81.00 . . . no
C69A C70B H70F 132.00 . . . no
C69B C70B H69B 97.00 . . . no
C69B C70B H70D 110.00 . . . no
C69B C70B H70E 110.00 . . . no
C69B C70B H70F 109.00 . . . no
H69B C70B H70D 48.00 . . . no
H69B C70B H70E 151.00 . . . no
H69B C70B H70F 71.00 . . . no
H70D C70B H70E 109.00 . . . no
H70D C70B H70F 109.00 . . . no
H70E C70B H70F 109.00 . . . no
C71 C72 H72 120.00 . . . no
C74 C72 H72 120.00 . . . no
C71 C73 H73 120.00 . . . no
C75 C73 H73 120.00 . . . no
C72 C74 H74 119.00 . . . no
C76 C74 H74 119.00 . . . no
C73 C75 H75 119.00 . . . no
C76 C75 H75 119.00 . . . no
C76 C77 H77A 109.00 . . . no
C76 C77 H77B 109.00 . . . no
C78 C77 H77A 109.00 . . . no
C78 C77 H77B 109.00 . . . no
H77A C77 H77B 108.00 . . . no
C77 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C79 C78 H78B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C80 C79 H79A 109.00 . . . no
C80 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
C79 C80 H80A 109.00 . . . no
C79 C80 H80B 109.00 . . . no
C79 C80 H80C 109.00 . . . no
H80A C80 H80B 110.00 . . . no
H80A C80 H80C 110.00 . . . no
H80B C80 H80C 109.00 . . . no
C81 C82 H82 119.00 . . . no
C84 C82 H82 119.00 . . . no
C81 C83 H83 120.00 . . . no
C85 C83 H83 120.00 . . . no
C82 C84 H84 120.00 . . . no
C86 C84 H84 119.00 . . . no
C83 C85 H85 119.00 . . . no
C86 C85 H85 119.00 . . . no
C86 C87 H87A 109.00 . . . no
C86 C87 H87B 109.00 . . . no
C88 C87 H87A 109.00 . . . no
C88 C87 H87B 109.00 . . . no
H87A C87 H87B 108.00 . . . no
C87 C88 H88A 109.00 . . . no
C87 C88 H88B 109.00 . . . no
C89 C88 H88A 109.00 . . . no
C89 C88 H88B 109.00 . . . no
H88A C88 H88B 108.00 . . . no
C88 C89 H89A 109.00 . . . no
C88 C89 H89B 109.00 . . . no
C90 C89 H89A 109.00 . . . no
C90 C89 H89B 109.00 . . . no
H89A C89 H89B 108.00 . . . no
C89 C90 H90A 110.00 . . . no
C89 C90 H90B 109.00 . . . no
C89 C90 H90C 109.00 . . . no
H90A C90 H90B 109.00 . . . no
H90A C90 H90C 109.00 . . . no
H90B C90 H90C 109.00 . . . no
C91 C92 H92 120.00 . . . no
C94 C92 H92 120.00 . . . no
C91 C93 H93 120.00 . . . no
C95 C93 H93 120.00 . . . no
C92 C94 H94 119.00 . . . no
C96 C94 H94 119.00 . . . no
C93 C95 H95 119.00 . . . no
C96 C95 H95 119.00 . . . no
C96 C97 H97A 109.00 . . . no
C96 C97 H97B 109.00 . . . no
C98 C97 H97A 109.00 . . . no
C98 C97 H97B 109.00 . . . no
H97A C97 H97B 108.00 . . . no
C97 C98 H98A 109.00 . . . no
C97 C98 H98B 109.00 . . . no
C99 C98 H98A 109.00 . . . no
C99 C98 H98B 109.00 . . . no
H98A C98 H98B 108.00 . . . no
C98 C99 H99A 109.00 . . . no
C98 C99 H99B 109.00 . . . no
C100 C99 H99A 109.00 . . . no
C100 C99 H99B 109.00 . . . no
H99A C99 H99B 108.00 . . . no
C99 C100 H10A 109.00 . . . no
C99 C100 H10B 109.00 . . . no
C99 C100 H10C 109.00 . . . no
H10A C100 H10B 109.00 . . . no
H10A C100 H10C 109.00 . . . no
H10B C100 H10C 110.00 . . . no
C101 C102 H102 120.00 . . . no
C104 C102 H102 120.00 . . . no
C101 C103 H103 120.00 . . . no
C105 C103 H103 119.00 . . . no
C102 C104 H104 119.00 . . . no
C106 C104 H104 119.00 . . . no
C103 C105 H105 119.00 . . . no
C106 C105 H105 119.00 . . . no
C106 C107 H10D 109.00 . . . no
C106 C107 H10E 109.00 . . . no
C108 C107 H10D 109.00 . . . no
C108 C107 H10E 109.00 . . . no
H10D C107 H10E 108.00 . . . no
C107 C108 H10F 109.00 . . . no
C107 C108 H10G 109.00 . . . no
C109 C108 H10F 109.00 . . . no
C109 C108 H10G 109.00 . . . no
H10F C108 H10G 108.00 . . . no
C108 C109 H10H 109.00 . . . no
C108 C109 H10I 109.00 . . . no
C110 C109 H10H 109.00 . . . no
C110 C109 H10I 109.00 . . . no
H10H C109 H10I 108.00 . . . no
C109 C110 H11A 109.00 . . . no
C109 C110 H11B 110.00 . . . no
C109 C110 H11C 109.00 . . . no
H11A C110 H11B 109.00 . . . no
H11A C110 H11C 109.00 . . . no
H11B C110 H11C 109.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 Fe1 S1 S2 -27.98(3) . . . . no
S4 Fe1 S1 S2 25.59(3) . . . . no
C1 Fe1 S1 S2 165.05(5) . . . . no
C2 Fe1 S1 S2 133.83(5) . . . . no
C4 Fe1 S1 S2 -135.91(6) . . . . no
C5 Fe1 S1 S2 -155.65(5) . . . . no
S3 Fe1 C3 C2 155.15(8) . . . . no
S4 Fe1 C3 C2 101.92(8) . . . . no
C1 Fe1 C3 C2 -38.87(9) . . . . no
C4 Fe1 C3 C2 -119.25(11) . . . . no
C5 Fe1 C3 C2 -82.19(9) . . . . no
S3 Fe1 C3 C4 -85.61(7) . . . . no
S4 Fe1 C3 C4 -138.84(7) . . . . no
C1 Fe1 C3 C4 80.38(9) . . . . no
S1 Fe1 S3 Fe2 45.79(2) . . . . no
S4 Fe1 S3 Fe2 -49.40(2) . . . . no
C2 Fe1 S3 Fe2 -110.73(7) . . . . no
C3 Fe1 S3 Fe2 -134.85(5) . . . . no
C4 Fe1 S3 Fe2 -174.51(5) . . . . no
C5 Fe1 S3 Fe2 154.59(5) . . . . no
S1 Fe1 S3 S4 95.18(2) . . . . no
C2 Fe1 S3 S4 -61.33(7) . . . . no
C3 Fe1 S3 S4 -85.46(5) . . . . no
C4 Fe1 S3 S4 -125.12(5) . . . . no
C5 Fe1 S3 S4 -156.01(6) . . . . no
C1 Fe1 S4 Fe2 -143.93(7) . . . . no
C2 Fe1 S4 Fe2 -164.18(5) . . . . no
C3 Fe1 S4 Fe2 155.82(4) . . . . no
C4 Fe1 S4 Fe2 126.14(5) . . . . no
S1 Fe1 S4 S3 -91.34(2) . . . . no
C1 Fe1 S4 S3 163.91(7) . . . . no
S1 Fe1 C1 C2 -137.51(9) . . . . no
S4 Fe1 C1 C2 -31.55(12) . . . . no
C3 Fe1 C1 C2 38.54(9) . . . . no
C4 Fe1 C1 C2 81.55(10) . . . . no
C5 Fe1 C1 C2 118.77(13) . . . . no
S1 Fe1 C4 C3 -150.83(7) . . . . no
S3 Fe1 C4 C3 102.08(7) . . . . no
S1 Fe1 S4 Fe2 -39.17(2) . . . . no
S3 Fe1 S4 Fe2 52.17(2) . . . . no
C5 Fe1 C2 C16 -155.68(15) . . . . no
C4 Fe1 C1 C5 -37.22(9) . . . . no
S1 Fe1 C1 C6 -18.75(15) . . . . no
S4 Fe1 C1 C6 87.21(16) . . . . no
C2 Fe1 C1 C6 118.76(19) . . . . no
C3 Fe1 C1 C6 157.30(17) . . . . no
C2 Fe1 S4 S3 143.65(5) . . . . no
C3 Fe1 S4 S3 103.65(4) . . . . no
C4 Fe1 S4 S3 73.97(5) . . . . no
S3 Fe1 C4 C36 -19.77(14) . . . . no
S4 Fe1 C4 C36 -70.76(15) . . . . no
C1 Fe1 C4 C36 156.23(16) . . . . no
C2 Fe1 C4 C36 -159.51(16) . . . . no
C3 Fe1 C4 C36 -121.84(17) . . . . no
C5 Fe1 C4 C36 118.74(18) . . . . no
C3 Fe1 C1 C5 -80.23(10) . . . . no
C4 Fe1 C2 C16 161.46(15) . . . . no
S4 Fe1 C2 C1 159.06(8) . . . . no
C3 Fe1 C2 C1 -117.15(13) . . . . no
C4 Fe1 C2 C1 -80.18(10) . . . . no
C5 Fe1 C2 C1 -37.32(9) . . . . no
C4 Fe1 C1 C6 -159.69(17) . . . . no
C5 Fe1 C1 C6 -122.47(19) . . . . no
C3 Fe1 C5 C4 -37.08(9) . . . . no
S1 Fe1 C5 C46 36.99(15) . . . . no
S3 Fe1 C5 C46 -68.62(16) . . . . no
C1 Fe1 C5 C46 119.03(18) . . . . no
S1 Fe1 C1 C5 103.72(9) . . . . no
S4 Fe1 C1 C5 -150.32(8) . . . . no
C2 Fe1 C1 C5 -118.77(13) . . . . no
C5 Fe1 C3 C26 158.35(16) . . . . no
S3 Fe1 C2 C1 -155.19(7) . . . . no
C4 Fe1 C3 C26 121.29(18) . . . . no
S1 Fe1 C5 C1 -82.04(9) . . . . no
S3 Fe1 C5 C1 172.36(7) . . . . no
C2 Fe1 C5 C1 38.10(9) . . . . no
S1 Fe1 C2 C3 169.92(7) . . . . no
S3 Fe1 C2 C3 -38.05(11) . . . . no
S4 Fe1 C2 C3 -83.80(8) . . . . no
C1 Fe1 C2 C3 117.15(13) . . . . no
C4 Fe1 C2 C3 36.97(8) . . . . no
C5 Fe1 C2 C3 79.83(9) . . . . no
C2 Fe1 C5 C46 157.12(16) . . . . no
C3 Fe1 C5 C46 -159.06(16) . . . . no
C4 Fe1 C5 C46 -121.99(18) . . . . no
S1 Fe1 C2 C1 52.77(10) . . . . no
C3 Fe1 C2 C16 124.49(17) . . . . no
S3 Fe1 C5 C4 53.37(10) . . . . no
C1 Fe1 C5 C4 -118.99(13) . . . . no
C2 Fe1 C3 C4 119.25(11) . . . . no
S4 Fe1 C4 C3 51.09(9) . . . . no
C3 Fe1 C5 C1 81.91(10) . . . . no
C4 Fe1 C5 C1 118.99(13) . . . . no
S1 Fe1 C5 C4 158.98(8) . . . . no
C2 Fe1 C3 C26 -119.46(18) . . . . no
S1 Fe1 C4 C5 -31.40(11) . . . . no
S3 Fe1 C4 C5 -138.50(8) . . . . no
S1 Fe1 C2 C16 -65.59(14) . . . . no
S3 Fe1 C2 C16 86.45(15) . . . . no
S4 Fe1 C2 C16 40.69(14) . . . . no
C1 Fe1 C2 C16 -118.37(17) . . . . no
C5 Fe1 C4 C3 -119.42(12) . . . . no
S1 Fe1 C4 C36 87.33(14) . . . . no
C1 Fe1 C4 C3 -81.92(9) . . . . no
S4 Fe1 C4 C5 170.51(7) . . . . no
C5 Fe1 C3 C4 37.06(8) . . . . no
C2 Fe1 C5 C4 -80.89(9) . . . . no
C2 Fe1 C4 C3 -37.67(8) . . . . no
C1 Fe1 C3 C26 -158.33(16) . . . . no
C3 Fe1 C4 C5 119.42(12) . . . . no
S3 Fe1 C3 C26 35.68(15) . . . . no
S4 Fe1 C3 C26 -17.55(15) . . . . no
C2 Fe1 C4 C5 81.75(9) . . . . no
C1 Fe1 C4 C5 37.50(9) . . . . no
C57 Fe2 S4 S3 -130.62(4) . . . . no
C59 Fe2 S3 Fe1 -148.90(7) . . . . no
C57 Fe2 S3 Fe1 115.50(5) . . . . no
C58 Fe2 S4 S3 -161.48(5) . . . . no
C60 Fe2 S3 Fe1 -171.90(4) . . . . no
C56 Fe2 C57 C71 -123.98(17) . . . . no
S3 Fe2 C57 C71 -66.79(15) . . . . no
S4 Fe2 C57 C71 -19.32(14) . . . . no
C56 Fe2 S3 Fe1 147.92(4) . . . . no
C56 Fe2 S4 S3 -92.00(5) . . . . no
C57 Fe2 S3 S4 66.41(5) . . . . no
C59 Fe2 S3 S4 162.01(7) . . . . no
C60 Fe2 S3 S4 139.01(5) . . . . no
C59 Fe2 S4 S3 -147.03(12) . . . . no
C60 Fe2 S4 S3 -72.07(7) . . . . no
S2 Fe2 S3 S4 -95.66(2) . . . . no
S4 Fe2 S3 Fe1 49.09(2) . . . . no
S2 Fe2 S4 S3 90.59(2) . . . . no
S2 Fe2 C57 C71 86.33(14) . . . . no
C60 Fe2 S4 Fe1 -124.60(7) . . . . no
C56 Fe2 C58 C81 -157.17(16) . . . . no
C58 Fe2 C57 C71 116.59(17) . . . . no
C59 Fe2 C57 C71 154.57(16) . . . . no
C56 Fe2 S3 S4 98.83(4) . . . . no
C58 Fe2 C60 C101 -159.09(15) . . . . no
C59 Fe2 C60 C101 -121.22(17) . . . . no
C56 Fe2 C60 C101 121.22(17) . . . . no
C58 Fe2 S2 S1 -145.94(5) . . . . no
C59 Fe2 S2 S1 174.47(5) . . . . no
S2 Fe2 C56 C57 91.38(15) . . . . no
C60 Fe2 C57 C71 -161.41(16) . . . . no
S2 Fe2 S3 Fe1 -46.57(2) . . . . no
S2 Fe2 S4 Fe1 38.06(2) . . . . no
C58 Fe2 C56 C57 37.15(8) . . . . no
C60 Fe2 C57 C58 82.00(9) . . . . no
S2 Fe2 C59 C91 -16.53(14) . . . . no
C57 Fe2 C58 C81 -120.31(18) . . . . no
C59 Fe2 C58 C81 121.18(18) . . . . no
C60 Fe2 C58 C81 159.28(16) . . . . no
C57 Fe2 C60 C101 157.94(15) . . . . no
C60 Fe2 C59 C91 121.72(18) . . . . no
C57 Fe2 S2 S1 -126.91(6) . . . . no
C58 Fe2 C60 C59 -37.87(9) . . . . no
S3 Fe2 C56 C60 105.18(8) . . . . no
C60 Fe2 S2 S1 144.05(6) . . . . no
S3 Fe2 C56 C57 -135.34(8) . . . . no
C59 Fe2 C57 C56 -81.45(9) . . . . no
C60 Fe2 C57 C56 -37.43(8) . . . . no
S3 Fe2 S4 Fe1 -52.53(2) . . . . no
C56 Fe2 S4 Fe1 -144.53(5) . . . . no
C59 Fe2 C56 C57 80.94(9) . . . . no
S3 Fe2 C59 C91 86.27(15) . . . . no
S4 Fe2 C59 C91 -139.50(12) . . . . no
C56 Fe2 C59 C91 159.91(16) . . . . no
C57 Fe2 C59 C91 -157.39(16) . . . . no
C58 Fe2 C59 C91 -119.98(18) . . . . no
S4 Fe2 C58 C81 -66.54(15) . . . . no
S2 Fe2 C56 C60 -28.11(19) . . . . no
S4 Fe2 C60 C59 -148.86(7) . . . . no
S4 Fe2 C56 C60 159.42(8) . . . . no
C57 Fe2 C56 C60 -119.48(12) . . . . no
S2 Fe2 C58 C57 159.60(7) . . . . no
S4 Fe2 C58 C57 53.77(9) . . . . no
S2 Fe2 C57 C58 -30.25(11) . . . . no
S3 Fe2 C57 C58 176.62(7) . . . . no
C57 Fe2 S4 Fe1 176.85(4) . . . . no
C58 Fe2 S4 Fe1 145.99(5) . . . . no
C59 Fe2 S4 Fe1 160.44(12) . . . . no
S2 Fe2 C60 C101 -69.73(14) . . . . no
S3 Fe2 C60 C101 37.15(14) . . . . no
S4 Fe2 C60 C101 89.92(14) . . . . no
C60 Fe2 C56 C57 119.48(12) . . . . no
C57 Fe2 C60 C59 -80.85(9) . . . . no
S4 Fe2 C57 C58 -135.91(8) . . . . no
C56 Fe2 C57 C58 119.44(12) . . . . no
S4 Fe2 C56 C57 -81.10(8) . . . . no
S2 Fe2 C59 C58 103.45(8) . . . . no
S3 Fe2 C59 C58 -153.75(7) . . . . no
C56 Fe2 C58 C57 -36.86(8) . . . . no
C59 Fe2 C58 C57 -118.51(12) . . . . no
S3 Fe2 C60 C59 158.37(8) . . . . no
C60 Fe2 C58 C57 -80.42(9) . . . . no
S2 Fe2 C58 C59 -81.89(8) . . . . no
S3 Fe2 S2 S1 31.07(3) . . . . no
S4 Fe2 S2 S1 -22.54(3) . . . . no
C56 Fe2 S2 S1 164.87(13) . . . . no
C56 Fe2 C60 C59 -117.56(13) . . . . no
C56 Fe2 C59 C58 -80.12(9) . . . . no
S2 Fe2 C60 C59 51.49(10) . . . . no
C57 Fe2 C59 C58 -37.41(8) . . . . no
C59 Fe2 C57 C58 37.98(8) . . . . no
C57 Fe2 C59 C60 80.89(9) . . . . no
C58 Fe2 C59 C60 118.30(12) . . . . no
S4 Fe2 C59 C58 -19.52(17) . . . . no
C60 Fe2 C56 C61 -119.61(19) . . . . no
C58 Fe2 C56 C60 -82.33(10) . . . . no
C59 Fe2 C60 C56 117.56(13) . . . . no
C60 Fe2 C59 C58 -118.30(12) . . . . no
S4 Fe2 C58 C59 172.28(7) . . . . no
C56 Fe2 C58 C59 81.65(9) . . . . no
S2 Fe2 C58 C81 39.30(15) . . . . no
C60 Fe2 C58 C59 38.10(8) . . . . no
C59 Fe2 C56 C61 -158.15(17) . . . . no
C58 Fe2 C60 C56 79.68(10) . . . . no
C59 Fe2 C56 C60 -38.55(9) . . . . no
S2 Fe2 C56 C61 -147.71(11) . . . . no
S2 Fe2 C59 C60 -138.25(8) . . . . no
C57 Fe2 C58 C59 118.51(12) . . . . no
S4 Fe2 C59 C60 98.78(14) . . . . no
C56 Fe2 C59 C60 38.19(9) . . . . no
C58 Fe2 C56 C61 158.06(17) . . . . no
C57 Fe2 C60 C56 36.71(9) . . . . no
S2 Fe2 C57 C56 -149.69(7) . . . . no
S3 Fe2 C57 C56 57.19(9) . . . . no
S3 Fe2 C59 C60 -35.45(12) . . . . no
S4 Fe2 C56 C61 39.81(15) . . . . no
C57 Fe2 C56 C61 120.91(18) . . . . no
S4 Fe2 C60 C56 -31.31(12) . . . . no
S3 Fe2 C60 C56 -84.07(9) . . . . no
S4 Fe2 C57 C56 104.66(8) . . . . no
C58 Fe2 C57 C56 -119.44(12) . . . . no
S3 Fe2 C56 C61 -14.43(15) . . . . no
S2 Fe2 C60 C56 169.05(7) . . . . no
Fe1 S1 S2 Fe2 -2.01(4) . . . . no
Fe1 S3 S4 Fe2 -122.48(2) . . . . no
Fe2 S3 S4 Fe1 122.48(2) . . . . no
C5 C1 C6 C8 50.4(2) . . . . no
C5 C1 C2 C3 -0.98(16) . . . . no
C2 C1 C5 C4 0.12(16) . . . . no
C2 C1 C6 C8 -118.68(17) . . . . no
Fe1 C1 C5 C46 -127.76(15) . . . . no
C6 C1 C2 Fe1 -127.93(15) . . . . no
C5 C1 C2 C16 -174.69(13) . . . . no
C5 C1 C6 C7 -136.67(17) . . . . no
C6 C1 C5 Fe1 129.53(15) . . . . no
Fe1 C1 C2 C16 123.94(14) . . . . no
C5 C1 C2 Fe1 61.37(10) . . . . no
C2 C1 C5 C46 172.32(14) . . . . no
C6 C1 C2 C16 -4.0(2) . . . . no
Fe1 C1 C5 C4 60.04(10) . . . . no
C6 C1 C2 C3 169.73(14) . . . . no
C6 C1 C5 C46 1.8(2) . . . . no
C2 C1 C5 Fe1 -59.92(10) . . . . no
C2 C1 C6 C7 54.3(2) . . . . no
C6 C1 C5 C4 -170.43(14) . . . . no
Fe1 C1 C2 C3 -62.35(10) . . . . no
Fe1 C1 C6 C8 148.31(13) . . . . no
Fe1 C1 C6 C7 -38.8(2) . . . . no
C3 C2 C16 C17 55.5(2) . . . . no
C16 C2 C3 Fe1 -125.28(15) . . . . no
Fe1 C2 C3 C4 -59.87(10) . . . . no
C1 C2 C16 C18 48.2(2) . . . . no
C3 C2 C16 C18 -124.18(17) . . . . no
Fe1 C2 C3 C26 124.84(14) . . . . no
C1 C2 C3 C26 -173.84(14) . . . . no
C1 C2 C3 Fe1 61.32(10) . . . . no
Fe1 C2 C16 C17 -41.2(2) . . . . no
C16 C2 C3 C26 -0.5(2) . . . . no
C1 C2 C3 C4 1.46(16) . . . . no
C16 C2 C3 C4 174.85(14) . . . . no
C1 C2 C16 C17 -132.12(17) . . . . no
Fe1 C2 C16 C18 139.17(14) . . . . no
C26 C3 C4 C36 -1.9(2) . . . . no
C26 C3 C4 C5 173.91(13) . . . . no
C2 C3 C4 C36 -177.15(14) . . . . no
C2 C3 C4 C5 -1.40(16) . . . . no
Fe1 C3 C4 C36 124.58(15) . . . . no
Fe1 C3 C4 C5 -59.67(10) . . . . no
C2 C3 C4 Fe1 58.27(10) . . . . no
C2 C3 C26 C28 -141.81(16) . . . . no
C2 C3 C26 C27 42.9(2) . . . . no
C26 C3 C4 Fe1 -126.42(14) . . . . no
Fe1 C3 C26 C27 133.81(14) . . . . no
Fe1 C3 C26 C28 -50.9(2) . . . . no
C4 C3 C26 C28 43.7(2) . . . . no
C4 C3 C26 C27 -131.53(16) . . . . no
C3 C4 C36 C37 47.7(2) . . . . no
C3 C4 C36 C38 -137.53(16) . . . . no
C3 C4 C5 C1 0.79(16) . . . . no
Fe1 C4 C36 C38 -44.1(2) . . . . no
C36 C4 C5 C1 176.67(13) . . . . no
C36 C4 C5 Fe1 -124.53(14) . . . . no
C3 C4 C5 C46 -171.32(14) . . . . no
C3 C4 C5 Fe1 59.59(10) . . . . no
Fe1 C4 C36 C37 141.09(13) . . . . no
C5 C4 C36 C37 -127.42(16) . . . . no
C5 C4 C36 C38 47.4(2) . . . . no
C36 C4 C5 C46 4.6(2) . . . . no
Fe1 C4 C5 C46 129.09(15) . . . . no
Fe1 C4 C5 C1 -58.80(10) . . . . no
C4 C5 C46 C48 42.6(2) . . . . no
C4 C5 C46 C47 -141.20(16) . . . . no
C1 C5 C46 C48 -128.20(17) . . . . no
Fe1 C5 C46 C48 139.20(14) . . . . no
C1 C5 C46 C47 48.0(2) . . . . no
Fe1 C5 C46 C47 -44.6(2) . . . . no
C1 C6 C7 C9 -171.82(16) . . . . no
C8 C6 C7 C9 1.1(2) . . . . no
C7 C6 C8 C10 -1.6(2) . . . . no
C1 C6 C8 C10 171.66(15) . . . . no
C6 C7 C9 C11 0.4(3) . . . . no
C6 C8 C10 C11 0.7(3) . . . . no
C7 C9 C11 C10 -1.3(3) . . . . no
C7 C9 C11 C12 179.43(17) . . . . no
C8 C10 C11 C12 -179.96(16) . . . . no
C8 C10 C11 C9 0.8(3) . . . . no
C9 C11 C12 C13 66.4(2) . . . . no
C10 C11 C12 C13 -112.8(2) . . . . no
C11 C12 C13 C14 -178.33(18) . . . . no
C12 C13 C14 C15 179.7(2) . . . . no
C18 C16 C17 C19 -3.9(3) . . . . no
C2 C16 C17 C19 176.46(17) . . . . no
C2 C16 C18 C20 -176.91(16) . . . . no
C17 C16 C18 C20 3.4(3) . . . . no
C16 C17 C19 C21 0.9(3) . . . . no
C16 C18 C20 C21 0.1(3) . . . . no
C17 C19 C21 C20 2.6(3) . . . . no
C17 C19 C21 C22 -178.50(19) . . . . no
C18 C20 C21 C22 177.97(19) . . . . no
C18 C20 C21 C19 -3.1(3) . . . . no
C19 C21 C22 C23 -100.7(3) . . . . no
C20 C21 C22 C23 78.2(3) . . . . no
C21 C22 C23 C24 74.1(3) . . . . no
C22 C23 C24 C25 173.1(2) . . . . no
C3 C26 C28 C30 -175.09(15) . . . . no
C27 C26 C28 C30 0.2(2) . . . . no
C28 C26 C27 C29 0.2(3) . . . . no
C3 C26 C27 C29 175.69(16) . . . . no
C26 C27 C29 C31 -0.1(3) . . . . no
C26 C28 C30 C31 -0.9(3) . . . . no
C27 C29 C31 C30 -0.5(3) . . . . no
C27 C29 C31 C32 179.02(17) . . . . no
C28 C30 C31 C32 -178.53(17) . . . . no
C28 C30 C31 C29 1.0(3) . . . . no
C30 C31 C32 C33 -105.1(2) . . . . no
C29 C31 C32 C33 75.3(2) . . . . no
C31 C32 C33 C34 178.62(16) . . . . no
C32 C33 C34 C35 179.43(17) . . . . no
C4 C36 C37 C39 174.79(14) . . . . no
C37 C36 C38 C40 0.5(2) . . . . no
C4 C36 C38 C40 -174.41(14) . . . . no
C38 C36 C37 C39 -0.2(2) . . . . no
C36 C37 C39 C41 0.0(2) . . . . no
C36 C38 C40 C41 -0.6(2) . . . . no
C37 C39 C41 C40 -0.2(2) . . . . no
C37 C39 C41 C42 -179.66(15) . . . . no
C38 C40 C41 C39 0.5(2) . . . . no
C38 C40 C41 C42 179.97(15) . . . . no
C40 C41 C42 C43 -69.9(2) . . . . no
C39 C41 C42 C43 109.62(18) . . . . no
C41 C42 C43 C44 -178.49(15) . . . . no
C42 C43 C44 C45 179.66(17) . . . . no
C5 C46 C48 C50 176.33(14) . . . . no
C48 C46 C47 C49 -0.2(2) . . . . no
C47 C46 C48 C50 -0.1(2) . . . . no
C5 C46 C47 C49 -176.55(14) . . . . no
C46 C47 C49 C51 0.2(2) . . . . no
C46 C48 C50 C51 0.4(2) . . . . no
C47 C49 C51 C50 0.1(2) . . . . no
C47 C49 C51 C52 -179.79(15) . . . . no
C48 C50 C51 C49 -0.4(2) . . . . no
C48 C50 C51 C52 179.46(15) . . . . no
C50 C51 C52 C53 63.8(2) . . . . no
C49 C51 C52 C53 -116.33(18) . . . . no
C51 C52 C53 C54 -176.03(15) . . . . no
C52 C53 C54 C55 171.59(16) . . . . no
Fe2 C56 C60 C101 -125.50(14) . . . . no
C61 C56 C60 Fe2 128.74(14) . . . . no
C61 C56 C60 C101 3.2(2) . . . . no
Fe2 C56 C61 C62 140.62(14) . . . . no
C61 C56 C60 C59 -170.19(13) . . . . no
C57 C56 C60 C101 175.02(13) . . . . no
C57 C56 C61 C63 53.0(2) . . . . no
C60 C56 C61 C62 47.1(2) . . . . no
C60 C56 C61 C63 -136.69(16) . . . . no
Fe2 C56 C57 C58 -59.57(9) . . . . no
Fe2 C56 C57 C71 124.59(15) . . . . no
Fe2 C56 C61 C63 -43.2(2) . . . . no
C57 C56 C61 C62 -123.22(16) . . . . no
C57 C56 C60 C59 1.58(15) . . . . no
Fe2 C56 C60 C59 61.07(9) . . . . no
C61 C56 C57 C58 170.59(13) . . . . no
C61 C56 C57 Fe2 -129.85(14) . . . . no
C60 C56 C57 C58 -1.21(15) . . . . no
C57 C56 C60 Fe2 -59.49(9) . . . . no
C60 C56 C57 Fe2 58.36(9) . . . . no
C60 C56 C57 C71 -177.06(13) . . . . no
C61 C56 C57 C71 -5.3(2) . . . . no
C71 C57 C58 Fe2 -123.76(13) . . . . no
C56 C57 C58 C81 -172.96(13) . . . . no
C56 C57 C71 C73 -133.01(16) . . . . no
C58 C57 C71 C72 -120.26(16) . . . . no
C56 C57 C58 C59 0.37(15) . . . . no
C71 C57 C58 C81 3.2(2) . . . . no
Fe2 C57 C71 C72 150.26(13) . . . . no
C71 C57 C58 C59 176.48(12) . . . . no
C56 C57 C71 C72 55.1(2) . . . . no
Fe2 C57 C58 C81 126.92(14) . . . . no
Fe2 C57 C58 C59 -59.76(9) . . . . no
Fe2 C57 C71 C73 -37.8(2) . . . . no
C56 C57 C58 Fe2 60.13(10) . . . . no
C58 C57 C71 C73 51.7(2) . . . . no
C81 C58 C59 Fe2 -126.07(14) . . . . no
C81 C58 C59 C60 173.80(13) . . . . no
C57 C58 C59 C60 0.62(15) . . . . no
C57 C58 C59 C91 -174.06(12) . . . . no
C59 C58 C81 C82 -127.18(16) . . . . no
C59 C58 C81 C83 49.7(2) . . . . no
C81 C58 C59 C91 -0.9(2) . . . . no
Fe2 C58 C81 C82 139.33(14) . . . . no
Fe2 C58 C81 C83 -43.8(2) . . . . no
C57 C58 C81 C82 44.9(2) . . . . no
C57 C58 C81 C83 -138.21(16) . . . . no
C57 C58 C59 Fe2 60.75(9) . . . . no
Fe2 C58 C59 C60 -60.13(9) . . . . no
Fe2 C58 C59 C91 125.19(13) . . . . no
C58 C59 C60 C56 -1.35(15) . . . . no
C58 C59 C60 Fe2 60.73(9) . . . . no
C91 C59 C60 C56 173.20(13) . . . . no
C58 C59 C60 C101 -174.71(13) . . . . no
C91 C59 C60 Fe2 -124.72(14) . . . . no
Fe2 C59 C91 C93 136.77(13) . . . . no
C58 C59 C91 C92 -137.33(15) . . . . no
C58 C59 C91 C93 43.7(2) . . . . no
C60 C59 C91 C92 49.0(2) . . . . no
C60 C59 C91 C93 -129.96(16) . . . . no
C91 C59 C60 C101 -0.2(2) . . . . no
Fe2 C59 C91 C92 -44.3(2) . . . . no
Fe2 C59 C60 C56 -62.09(9) . . . . no
Fe2 C59 C60 C101 124.56(14) . . . . no
C59 C60 C101 C102 -141.33(15) . . . . no
Fe2 C60 C101 C103 135.89(13) . . . . no
C56 C60 C101 C103 -129.42(16) . . . . no
C59 C60 C101 C103 42.8(2) . . . . no
Fe2 C60 C101 C102 -48.3(2) . . . . no
C56 C60 C101 C102 46.4(2) . . . . no
C56 C61 C62 C64 175.80(15) . . . . no
C62 C61 C63 C65 0.0(3) . . . . no
C63 C61 C62 C64 -0.6(2) . . . . no
C56 C61 C63 C65 -176.22(16) . . . . no
C61 C62 C64 C66 1.3(3) . . . . no
C61 C63 C65 C66 -0.1(3) . . . . no
C62 C64 C66 C65 -1.3(3) . . . . no
C62 C64 C66 C67 177.46(18) . . . . no
C63 C65 C66 C67 -178.04(19) . . . . no
C63 C65 C66 C64 0.7(3) . . . . no
C65 C66 C67 C68A 0.6(4) . . . . no
C64 C66 C67 C68B 116.8(3) . . . . no
C64 C66 C67 C68A -178.2(3) . . . . no
C65 C66 C67 C68B -64.4(3) . . . . no
C68A C67 C68B C69B 58.4(4) . . . . no
C66 C67 C68A C68B -107.0(3) . . . . no
C66 C67 C68A C69A -174.5(4) . . . . no
C68B C67 C68A C69A -67.5(5) . . . . no
C66 C67 C68B C68A 107.6(3) . . . . no
C66 C67 C68B C69B 166.0(3) . . . . no
C68B C68A C69A C69B 7.5(7) . . . . no
C68B C68A C69A C70A -118.4(6) . . . . no
C68B C68A C69A C70B 128.2(8) . . . . no
C69A C68A C68B C69B -4.3(4) . . . . no
C67 C68A C68B C69B -127.5(4) . . . . no
C69A C68A C68B C67 123.3(4) . . . . no
C67 C68A C69A C70B -178.9(7) . . . . no
C67 C68A C69A C69B 60.5(8) . . . . no
C67 C68A C69A C70A -65.5(6) . . . . no
C67 C68B C69B C69A -44.3(8) . . . . no
C68A C68B C69B C70B -22.9(5) . . . . no
C67 C68B C69B C70B -75.4(6) . . . . no
C68A C68B C69B C69A 8.2(7) . . . . no
C70A C69A C69B C70B -139.4(16) . . . . no
C68A C69A C69B C68B -6.8(6) . . . . no
C68A C69A C69B C70B 102.7(11) . . . . no
C70A C69A C69B C68B 111.1(8) . . . . no
C68A C69A C70B C69B -96.7(12) . . . . no
C70A C69A C70B C69B 145.1(14) . . . . no
C70B C69A C69B C68B -109.5(10) . . . . no
C68B C69B C70B C69A 82.1(12) . . . . no
C57 C71 C73 C75 -170.69(15) . . . . no
C72 C71 C73 C75 1.4(2) . . . . no
C57 C71 C72 C74 170.07(15) . . . . no
C73 C71 C72 C74 -2.1(2) . . . . no
C71 C72 C74 C76 1.0(3) . . . . no
C71 C73 C75 C76 0.4(3) . . . . no
C72 C74 C76 C75 0.8(3) . . . . no
C72 C74 C76 C77 -178.70(17) . . . . no
C73 C75 C76 C77 178.05(17) . . . . no
C73 C75 C76 C74 -1.5(3) . . . . no
C74 C76 C77 C78 115.0(2) . . . . no
C75 C76 C77 C78 -64.6(2) . . . . no
C76 C77 C78 C79 174.93(17) . . . . no
C77 C78 C79 C80 -178.64(19) . . . . no
C82 C81 C83 C85 -1.2(2) . . . . no
C58 C81 C83 C85 -178.11(15) . . . . no
C58 C81 C82 C84 178.33(14) . . . . no
C83 C81 C82 C84 1.3(2) . . . . no
C81 C82 C84 C86 -0.1(2) . . . . no
C81 C83 C85 C86 -0.1(2) . . . . no
C82 C84 C86 C85 -1.2(2) . . . . no
C82 C84 C86 C87 178.56(15) . . . . no
C83 C85 C86 C84 1.3(2) . . . . no
C83 C85 C86 C87 -178.47(15) . . . . no
C85 C86 C87 C88 -70.9(2) . . . . no
C84 C86 C87 C88 109.40(19) . . . . no
C86 C87 C88 C89 173.55(15) . . . . no
C87 C88 C89 C90 179.83(18) . . . . no
C59 C91 C92 C94 178.89(14) . . . . no
C93 C91 C92 C94 -2.1(2) . . . . no
C92 C91 C93 C95 2.6(2) . . . . no
C59 C91 C93 C95 -178.35(14) . . . . no
C91 C92 C94 C96 -0.6(2) . . . . no
C91 C93 C95 C96 -0.4(2) . . . . no
C92 C94 C96 C95 2.8(2) . . . . no
C92 C94 C96 C97 -174.10(15) . . . . no
C93 C95 C96 C97 174.59(15) . . . . no
C93 C95 C96 C94 -2.3(2) . . . . no
C94 C96 C97 C98 56.7(2) . . . . no
C95 C96 C97 C98 -120.10(18) . . . . no
C96 C97 C98 C99 59.7(2) . . . . no
C97 C98 C99 C100 175.04(17) . . . . no
C60 C101 C102 C104 -176.18(15) . . . . no
C103 C101 C102 C104 -0.2(2) . . . . no
C60 C101 C103 C105 176.71(14) . . . . no
C102 C101 C103 C105 0.7(2) . . . . no
C101 C102 C104 C106 -0.7(3) . . . . no
C101 C103 C105 C106 -0.3(2) . . . . no
C102 C104 C106 C105 1.1(2) . . . . no
C102 C104 C106 C107 179.18(15) . . . . no
C103 C105 C106 C104 -0.6(2) . . . . no
C103 C105 C106 C107 -178.69(15) . . . . no
C104 C106 C107 C108 -101.74(18) . . . . no
C105 C106 C107 C108 76.3(2) . . . . no
C106 C107 C108 C109 173.42(15) . . . . no
C107 C108 C109 C110 174.44(16) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C17 H17 S4 0.9300 2.6300 3.3850(19) 139.00 . yes
C28 H28 S3 0.9300 2.8600 3.5855(17) 135.00 . yes
C47 H47 S1 0.9300 2.8000 3.5376(17) 137.00 . yes
C63 H63 S4 0.9300 2.8700 3.6374(16) 140.00 . yes
C73 H73 S4 0.9300 2.8200 3.2924(18) 112.00 . yes
C83 H83 S2 0.9300 2.7100 3.4574(18) 138.00 . yes
C102 H102 S3 0.9300 2.8500 3.5944(16) 138.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;



#===END
_database_code_depnum_ccdc_archive 'CCDC 996976'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6b

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H130 Fe2 Se4, 2(C H2 Cl2), 0.75(C2 H3 N)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C113.5 H136.25 Cl4 Fe2 N0.75 Se4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2080.43
_chemical_compound_source        'see text'

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'
Cl Cl 0.3639 0.7018 ' 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'
Se Se -0.7943 1.1372 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   22.1190(4)
_cell_length_b                   22.2233(5)
_cell_length_c                   23.0616(3)
_cell_angle_alpha                90.382(1)
_cell_angle_beta                 92.790(1)
_cell_angle_gamma                112.446(2)
_cell_volume                     10460.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    128(7)
_cell_measurement_reflns_used    26843
_cell_measurement_theta_min      3.5250
_cell_measurement_theta_max      70.7490
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.1860
_exptl_crystal_size_mid          0.1328
_exptl_crystal_size_min          0.0875
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4248
_exptl_absorpt_coefficient_mu    5.090
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
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_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_T_max  0.696

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      128(7)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546


# number of measured reflections (redundant set)
_diffrn_reflns_number            38150
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         70.82
_diffrn_reflns_theta_full        70.82
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             38150
# number of observed reflections (> n sig(I))
_reflns_number_gt                27797
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1140P)²]         where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         38150
_refine_ls_number_parameters     2350
_refine_ls_number_restraints     339
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.100

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

Se1 Se Uani 0.25374(2) 0.46635(3) -0.02409(2) 1.000 0.0405(2) d . . .
Se2 Se Uani 0.34625(2) 0.49546(3) -0.07506(2) 1.000 0.0383(2) d . . .
Se3 Se Uani 0.28772(2) 0.62037(2) -0.07966(2) 1.000 0.0363(1) d . . .
Se4 Se Uani 0.23126(2) 0.54272(2) -0.15190(2) 1.000 0.0354(1) d . . .
Se5 Se Uani 0.21858(2) 1.26536(2) -0.50841(2) 1.000 0.0348(1) d . . .
Se6 Se Uani 0.30477(2) 1.32739(2) -0.56030(2) 1.000 0.0359(1) d . . .
Se7 Se Uani 0.22685(2) 1.17919(2) -0.63505(2) 1.000 0.0329(1) d . . .
Se8 Se Uani 0.29464(2) 1.16593(2) -0.56006(2) 1.000 0.0342(1) d . . .
Fe1 Fe Uani 0.19492(3) 0.52439(4) -0.05508(3) 1.000 0.0329(2) d . . .
Fe2 Fe Uani 0.34685(3) 0.57245(3) -0.13791(3) 1.000 0.0309(2) d . . .
Fe3 Fe Uani 0.18576(3) 1.16134(3) -0.54028(3) 1.000 0.0297(2) d . . .
Fe4 Fe Uani 0.33193(3) 1.26220(3) -0.61961(3) 1.000 0.0294(2) d . . .
C1 C Uani 0.1459(2) 0.5547(2) 0.00716(19) 1.000 0.0381(14) d . . .
C2 C Uani 0.1267(2) 0.4849(2) 0.00782(19) 1.000 0.0369(14) d . . .
C3 C Uani 0.0971(2) 0.4584(2) -0.04868(18) 1.000 0.0330(12) d . . .
C4 C Uani 0.0965(2) 0.5120(2) -0.08353(19) 1.000 0.0339(12) d . . .
C5 C Uani 0.1264(2) 0.5709(2) -0.04981(19) 1.000 0.0360(14) d . . .
C6 C Uani 0.1713(3) 0.6010(2) 0.0574(2) 1.000 0.0431(16) d . . .
C7 C Uani 0.2253(4) 0.6594(3) 0.0550(2) 1.000 0.070(2) d . . .
C8 C Uani 0.1375(3) 0.5887(3) 0.1086(2) 1.000 0.0422(16) d . . .
C9 C Uani 0.2440(4) 0.7041(3) 0.1006(3) 1.000 0.086(3) d . . .
C10 C Uani 0.1562(3) 0.6339(3) 0.1538(2) 1.000 0.0534(18) d . . .
C10A C Uani 0.4299(9) 0.9535(8) -0.2589(8) 0.500 0.090(5) d UP . 2
C10B C Uani 0.4417(9) 1.0254(8) -0.2585(9) 0.500 0.092(5) d UP . 2
C10C C Uani 0.4658(13) 1.0541(12) -0.3240(10) 0.500 0.132(6) d UP . 2
C11 C Uani 0.2110(4) 0.6928(3) 0.1513(3) 1.000 0.070(2) d . . .
C12 C Uani 0.2315(5) 0.7429(4) 0.2008(3) 1.000 0.092(3) d U . .
C12C C Uani 0.2566(11) 1.0478(9) -0.2184(6) 0.500 0.109(3) d DUP . 2
C12D C Uani 0.2886(10) 1.1229(9) -0.2220(9) 0.500 0.126(3) d DUP . 2
C13 C Uani 0.3024(5) 0.7647(5) 0.2207(4) 1.000 0.112(3) d U . .
C13A C Uani 0.1609(6) 0.7885(5) -0.6404(5) 0.600 0.072(3) d DUP . 2
C13B C Uani 0.1373(6) 0.8036(6) -0.6958(5) 0.600 0.076(4) d DUP . 2
C13C C Uani 0.0830(7) 0.7474(8) -0.7296(7) 0.600 0.109(5) d DUP . 2
C14 C Uani 0.3192(6) 0.8167(6) 0.2722(5) 1.000 0.138(3) d U . .
C15 C Uani 0.3904(8) 0.8544(7) 0.2830(6) 1.000 0.169(4) d U . .
C16 C Uani 0.1289(3) 0.4476(3) 0.0602(2) 1.000 0.0409(16) d . . .
C17 C Uani 0.1823(3) 0.4673(3) 0.0999(2) 1.000 0.0460(16) d . . .
C18 C Uani 0.0739(3) 0.3920(3) 0.0725(2) 1.000 0.0471(17) d . . .
C19 C Uani 0.1814(3) 0.4318(3) 0.1499(2) 1.000 0.056(2) d . . .
C20 C Uani 0.0733(3) 0.3584(3) 0.1225(3) 1.000 0.0567(19) d . . .
C21 C Uani 0.1269(3) 0.3764(3) 0.1614(3) 1.000 0.062(2) d . . .
C22 C Uani 0.1270(4) 0.3353(4) 0.2138(3) 1.000 0.078(3) d . . .
C23 C Uani 0.0854(3) 0.3409(3) 0.2610(3) 1.000 0.0592(19) d . . .
C24 C Uani 0.0841(3) 0.2967(4) 0.3122(3) 1.000 0.066(2) d . . .
C25 C Uani 0.1477(3) 0.3065(3) 0.3404(3) 1.000 0.0630(19) d . . .
C26 C Uani 0.0656(2) 0.3882(2) -0.0654(2) 1.000 0.0359(12) d . . .
C27 C Uani 0.0962(3) 0.3451(3) -0.0531(2) 1.000 0.0463(17) d . . .
C28 C Uani 0.0023(2) 0.3627(2) -0.0908(2) 1.000 0.0403(14) d . . .
C29 C Uani 0.0646(3) 0.2788(3) -0.0668(3) 1.000 0.0490(17) d . A .
C30 C Uani -0.0293(3) 0.2962(3) -0.1041(2) 1.000 0.0449(17) d . A .
C31 C Uani 0.0010(3) 0.2532(2) -0.0929(2) 1.000 0.0477(17) d . . .
C32 C Uani -0.0317(3) 0.1810(3) -0.1047(3) 1.000 0.068(2) d . A 3
C33 C Uani -0.0419(4) 0.1414(3) -0.0433(4) 1.000 0.078(3) d . A 3
C34 C Uani -0.0663(5) 0.0709(4) -0.0532(4) 1.000 0.106(4) d . A 3
C35 C Uani -0.0680(6) 0.0413(5) 0.0041(4) 1.000 0.121(5) d . A 3
C36 C Uani 0.0660(2) 0.5066(2) -0.14350(19) 1.000 0.0338(12) d . . .
C37 C Uani 0.0741(2) 0.4669(2) -0.18681(19) 1.000 0.0364(12) d . . .
C38 C Uani 0.0258(2) 0.5405(2) -0.1560(2) 1.000 0.0388(14) d . . .
C39 C Uani 0.0447(2) 0.4634(3) -0.2420(2) 1.000 0.0420(16) d . . .
C40 C Uani -0.0036(2) 0.5365(3) -0.2115(2) 1.000 0.0441(17) d . . .
C41 C Uani 0.0062(3) 0.4989(3) -0.2556(2) 1.000 0.0453(17) d . . .
C42 C Uani -0.0241(3) 0.4947(3) -0.3164(2) 1.000 0.060(2) d . . .
C43 C Uani -0.0918(4) 0.4437(4) -0.3256(3) 1.000 0.075(3) d . . .
C44 C Uani -0.1448(4) 0.4575(4) -0.2963(4) 1.000 0.081(3) d . . .
C45 C Uani -0.2133(4) 0.4051(4) -0.3063(5) 1.000 0.115(4) d . . .
C46 C Uani 0.1316(2) 0.6373(2) -0.06545(19) 1.000 0.0357(12) d . . .
C47 C Uani 0.1578(2) 0.6670(2) -0.1171(2) 1.000 0.0398(14) d . . .
C48 C Uani 0.1085(3) 0.6726(3) -0.0283(2) 1.000 0.0480(17) d . . .
C49 C Uani 0.1617(2) 0.7292(2) -0.1287(2) 1.000 0.0414(16) d . . .
C50 C Uani 0.1119(3) 0.7344(3) -0.0409(2) 1.000 0.0503(17) d . . .
C51 C Uani 0.1399(3) 0.7646(2) -0.0911(2) 1.000 0.0449(17) d . . .
C52 C Uani 0.1451(3) 0.8338(3) -0.1032(3) 1.000 0.0550(19) d . . .
C53 C Uani 0.0807(5) 0.8359(4) -0.1290(4) 1.000 0.091(3) d . . .
C54 C Uani 0.0605(4) 0.8102(4) -0.1876(3) 1.000 0.080(3) d . . .
C55 C Uani 0.1089(6) 0.8534(6) -0.2338(5) 1.000 0.128(4) d U . .
C56 C Uani 0.3642(2) 0.6067(2) -0.22612(18) 1.000 0.0334(11) d . . .
C57 C Uani 0.3871(2) 0.5555(2) -0.21402(17) 1.000 0.0314(11) d . . .
C58 C Uani 0.4367(2) 0.5776(2) -0.16644(18) 1.000 0.0317(11) d . . .
C59 C Uani 0.4407(2) 0.6412(2) -0.14761(18) 1.000 0.0330(12) d . . .
C60 C Uani 0.3969(2) 0.6600(2) -0.18538(18) 1.000 0.0315(11) d . . .
C61 C Uani 0.3185(2) 0.6064(2) -0.27598(18) 1.000 0.0355(14) d . . .
C62 C Uani 0.3348(3) 0.6604(3) -0.3116(2) 1.000 0.0425(16) d . . .
C63 C Uani 0.2618(2) 0.5525(3) -0.2912(2) 1.000 0.0414(14) d . . .
C64 C Uani 0.2956(3) 0.6608(3) -0.3598(2) 1.000 0.055(2) d . B .
C65 C Uani 0.2222(3) 0.5543(3) -0.3394(2) 1.000 0.0549(19) d . B .
C66 C Uani 0.2378(3) 0.6076(4) -0.3747(2) 1.000 0.060(2) d D . .
C67 C Uani 0.2014(4) 0.6146(5) -0.4310(4) 0.600 0.040(3) d DUP B -1
C68 C Uani 0.1289(5) 0.5762(6) -0.4310(5) 0.600 0.064(3) d DUP B -1
C69 C Uani 0.0906(6) 0.5895(7) -0.4825(5) 0.600 0.081(4) d DUP B -1
C70 C Uani 0.0173(8) 0.5473(10) -0.4834(10) 0.600 0.151(6) d DUP B -1
C71 C Uani 0.3695(2) 0.4943(2) -0.24937(19) 1.000 0.0355(12) d . . .
C72 C Uani 0.3743(2) 0.4990(2) -0.31009(19) 1.000 0.0370(14) d . . .
C73 C Uani 0.3529(2) 0.4336(2) -0.2259(2) 1.000 0.0431(16) d . . .
C74 C Uani 0.3607(2) 0.4435(3) -0.3443(2) 1.000 0.0443(16) d . . .
C75 C Uani 0.3392(3) 0.3783(3) -0.2608(2) 1.000 0.0487(17) d . . .
C76 C Uani 0.3424(2) 0.3821(3) -0.3204(2) 1.000 0.0467(16) d . . .
C77 C Uani 0.3279(3) 0.3216(3) -0.3574(3) 1.000 0.0583(17) d . . .
C78 C Uani 0.3870(3) 0.3043(3) -0.3673(3) 1.000 0.0544(17) d . . .
C79 C Uani 0.3705(3) 0.2422(3) -0.4033(3) 1.000 0.064(2) d . . .
C80 C Uani 0.4258(4) 0.2206(4) -0.4075(3) 1.000 0.082(3) d . . .
C81 C Uani 0.4809(2) 0.5446(2) -0.14716(18) 1.000 0.0335(12) d . . .
C82 C Uani 0.5050(2) 0.5154(2) -0.18909(19) 1.000 0.0347(12) d . . .
C83 C Uani 0.5035(2) 0.5442(2) -0.0895(2) 1.000 0.0387(12) d . . .
C84 C Uani 0.5496(2) 0.4873(2) -0.1741(2) 1.000 0.0420(17) d . . .
C85 C Uani 0.5482(2) 0.5163(3) -0.0748(2) 1.000 0.0429(16) d . . .
C86 C Uani 0.5722(2) 0.4871(3) -0.1174(2) 1.000 0.0447(16) d . . .
C87 C Uani 0.6212(3) 0.4570(4) -0.1017(3) 1.000 0.067(3) d D . .
C88 C Uani 0.5931(5) 0.3883(5) -0.0864(6) 1.000 0.135(6) d D . .
C89 C Uani 0.5507(10) 0.3362(9) -0.1255(9) 0.650 0.149(5) d DUP . 1
C90 C Uani 0.5582(11) 0.2840(10) -0.1558(10) 0.650 0.162(5) d DUP . 1
C91 C Uani 0.4881(2) 0.6849(2) -0.10298(19) 1.000 0.0353(12) d . . .
C92 C Uani 0.4688(3) 0.7154(3) -0.0591(2) 1.000 0.0470(17) d . . .
C93 C Uani 0.5550(2) 0.6994(2) -0.1069(2) 1.000 0.0392(12) d . . .
C94 C Uani 0.5141(3) 0.7597(3) -0.0203(3) 1.000 0.0584(19) d . . .
C95 C Uani 0.5999(3) 0.7431(3) -0.0677(2) 1.000 0.0470(17) d . . .
C96 C Uani 0.5810(3) 0.7743(3) -0.0235(2) 1.000 0.0543(17) d D . .
C97 C Uani 0.6289(3) 0.8218(4) 0.0190(3) 1.000 0.076(3) d D . .
C98 C Uani 0.6649(5) 0.8866(4) -0.0033(4) 1.000 0.111(4) d D . .
C99 C Uani 0.7145(7) 0.9283(6) 0.0461(6) 1.000 0.157(6) d D . .
C100 C Uani 0.7498(7) 0.9890(7) 0.0306(7) 1.000 0.177(5) d DU . .
C101 C Uani 0.3939(2) 0.7251(2) -0.18689(18) 1.000 0.0356(12) d . . .
C102 C Uani 0.3353(2) 0.7351(2) -0.1937(2) 1.000 0.0385(14) d . . .
C103 C Uani 0.4522(2) 0.7797(2) -0.1860(2) 1.000 0.0421(17) d . . .
C104 C Uani 0.3365(3) 0.7970(3) -0.2002(2) 1.000 0.0483(17) d . . .
C105 C Uani 0.4522(3) 0.8418(3) -0.1925(2) 1.000 0.0495(17) d . . .
C106 C Uani 0.3943(3) 0.8519(3) -0.1996(3) 1.000 0.0507(17) d . . .
C107 C Uani 0.3941(4) 0.9190(3) -0.2067(3) 1.000 0.069(3) d . . .
C108 C Uani 0.4397(6) 0.9721(6) -0.1682(6) 0.500 0.062(4) d UP . 1
C109 C Uani 0.4350(9) 1.0386(7) -0.1722(8) 0.500 0.087(5) d UP . 1
C110 C Uani 0.4848(11) 1.0915(10) -0.1271(10) 0.500 0.118(6) d UP . 1
C111 C Uani 0.1483(2) 1.0877(2) -0.48120(18) 1.000 0.0313(12) d . . .
C112 C Uani 0.1386(2) 1.0577(2) -0.53889(18) 1.000 0.0314(12) d . . .
C113 C Uani 0.0987(2) 1.0838(2) -0.57298(18) 1.000 0.0317(12) d . . .
C114 C Uani 0.0824(2) 1.1283(2) -0.53722(19) 1.000 0.0312(12) d . . .
C115 C Uani 0.1132(2) 1.1303(2) -0.47988(18) 1.000 0.0323(12) d . . .
C116 C Uani 0.1791(2) 1.0693(2) -0.42915(19) 1.000 0.0374(12) d . . .
C117 C Uani 0.2433(2) 1.0717(2) -0.4268(2) 1.000 0.0411(16) d . . .
C118 C Uani 0.1418(3) 1.0454(2) -0.3812(2) 1.000 0.0413(16) d . . .
C119 C Uani 0.2693(3) 1.0535(3) -0.3770(2) 1.000 0.0512(17) d . . .
C120 C Uani 0.1682(3) 1.0260(3) -0.3323(2) 1.000 0.0502(18) d . . .
C121 C Uani 0.2328(3) 1.0308(3) -0.3292(2) 1.000 0.0518(19) d . . .
C122 C Uani 0.2619(5) 1.0141(5) -0.2742(3) 1.000 0.092(3) d DU . .
C123 C Uani 0.2877(10) 1.0743(8) -0.2318(8) 0.500 0.113(3) d DUP . 1
C124 C Uani 0.3427(11) 1.1342(9) -0.2513(8) 0.500 0.128(3) d DUP . 1
C125 C Uani 0.3520(7) 1.1854(7) -0.2076(5) 1.000 0.155(3) d DU . .
C126 C Uani 0.1601(2) 1.0052(2) -0.5561(2) 1.000 0.0354(12) d . . .
C127 C Uani 0.1880(2) 1.0042(2) -0.6086(2) 1.000 0.0392(12) d . . .
C128 C Uani 0.1498(3) 0.9531(2) -0.5205(2) 1.000 0.0461(17) d . . .
C129 C Uani 0.2046(3) 0.9520(3) -0.6238(2) 1.000 0.0480(17) d . . .
C130 C Uani 0.1672(3) 0.9020(3) -0.5356(3) 1.000 0.0564(19) d . . .
C131 C Uani 0.1957(3) 0.9002(2) -0.5875(3) 1.000 0.0521(17) d D . .
C132 C Uani 0.2152(4) 0.8442(3) -0.6037(3) 1.000 0.074(3) d D . .
C136 C Uani 0.0720(2) 1.0638(2) -0.63319(18) 1.000 0.0328(12) d . . .
C137 C Uani 0.0705(2) 1.1084(2) -0.6750(2) 1.000 0.0370(12) d . . .
C138 C Uani 0.0411(2) 0.9975(2) -0.64773(19) 1.000 0.0361(12) d . . .
C139 C Uani 0.0383(2) 1.0871(2) -0.7291(2) 1.000 0.0413(16) d . . .
C140 C Uani 0.0083(2) 0.9767(2) -0.7022(2) 1.000 0.0403(14) d . . .
C141 C Uani 0.0062(2) 1.0211(3) -0.7431(2) 1.000 0.0432(16) d . . .
C142 C Uani -0.0303(3) 0.9998(3) -0.8020(2) 1.000 0.0531(17) d . . .
C143 C Uani -0.0752(3) 0.9290(3) -0.8090(2) 1.000 0.0543(17) d . . .
C144 C Uani -0.1163(3) 0.9125(3) -0.8661(3) 1.000 0.066(2) d . . .
C145 C Uani -0.1592(4) 0.8404(4) -0.8714(3) 1.000 0.080(3) d . . .
C146 C Uani 0.0350(2) 1.1577(2) -0.55479(19) 1.000 0.0346(12) d . . .
C147 C Uani -0.0245(2) 1.1185(3) -0.5829(2) 1.000 0.0399(14) d . . .
C148 C Uani 0.0447(2) 1.2223(2) -0.5415(2) 1.000 0.0399(14) d . . .
C149 C Uani -0.0717(2) 1.1430(3) -0.5992(2) 1.000 0.0448(14) d . . .
C150 C Uani -0.0039(3) 1.2464(3) -0.5574(2) 1.000 0.0468(17) d . . .
C151 C Uani -0.0619(3) 1.2078(3) -0.5867(2) 1.000 0.0466(17) d . . .
C152 C Uani -0.1143(3) 1.2322(4) -0.6062(3) 1.000 0.061(2) d . . .
C153 C Uani -0.0961(3) 1.2799(3) -0.6543(3) 1.000 0.062(2) d . . .
C154 C Uani -0.1572(3) 1.2881(3) -0.6841(3) 1.000 0.063(2) d . . .
C155 C Uani -0.1381(4) 1.3445(4) -0.7246(3) 1.000 0.073(3) d . . .
C156 C Uani 0.1044(2) 1.1627(2) -0.42650(19) 1.000 0.0348(12) d . . .
C157 C Uani 0.0420(2) 1.1598(2) -0.4138(2) 1.000 0.0395(16) d . . .
C158 C Uani 0.1548(3) 1.1912(2) -0.3845(2) 1.000 0.0408(14) d . . .
C159 C Uani 0.0313(3) 1.1833(3) -0.3603(2) 1.000 0.0487(17) d . . .
C160 C Uani 0.1440(3) 1.2138(3) -0.3311(2) 1.000 0.0469(16) d . . .
C161 C Uani 0.0822(3) 1.2093(3) -0.3180(2) 1.000 0.0498(19) d . . .
C162 C Uani 0.0700(4) 1.2322(3) -0.2586(2) 1.000 0.062(2) d . . .
C163 C Uani 0.0827(4) 1.3069(4) -0.2558(3) 1.000 0.082(3) d . . .
C164 C Uani 0.1589(4) 1.3573(4) -0.2459(3) 1.000 0.087(3) d . . .
C165 C Uani 0.1869(4) 1.3554(5) -0.1858(4) 1.000 0.093(3) d . . .
C166 C Uani 0.3734(2) 1.2348(2) -0.69220(18) 1.000 0.0327(12) d . . .
C167 C Uani 0.4214(2) 1.2538(2) -0.64400(18) 1.000 0.0319(12) d . . .
C168 C Uani 0.4329(2) 1.3191(2) -0.62682(18) 1.000 0.0315(12) d . . .
C169 C Uani 0.3926(2) 1.3424(2) -0.66510(18) 1.000 0.0307(12) d . . .
C170 C Uani 0.3556(2) 1.2891(2) -0.70512(18) 1.000 0.0322(12) d . . .
C171 C Uani 0.3568(2) 1.1738(2) -0.7271(2) 1.000 0.0339(12) d . . .
C172 C Uani 0.3662(2) 1.1791(2) -0.7871(2) 1.000 0.0395(12) d . . .
C173 C Uani 0.3421(2) 1.1132(2) -0.7028(2) 1.000 0.0369(12) d . . .
C174 C Uani 0.3640(3) 1.1249(3) -0.8195(2) 1.000 0.0460(16) d . . .
C175 C Uani 0.3404(2) 1.0597(2) -0.7356(2) 1.000 0.0439(17) d . . .
C176 C Uani 0.3529(2) 1.0650(2) -0.7945(2) 1.000 0.0434(17) d . . .
C177 C Uani 0.3532(3) 1.0083(3) -0.8308(3) 1.000 0.0545(17) d . . .
C178 C Uani 0.2877(3) 0.9655(3) -0.8582(2) 1.000 0.0518(17) d . . .
C179 C Uani 0.2902(3) 0.9108(3) -0.8965(3) 1.000 0.065(2) d . . .
C180 C Uani 0.2245(4) 0.8679(4) -0.9244(4) 1.000 0.089(3) d . . .
C181 C Uani 0.4593(2) 1.2168(2) -0.6209(2) 1.000 0.0364(12) d . . .
C182 C Uani 0.4688(2) 1.2089(2) -0.5616(2) 1.000 0.0426(16) d . . .
C183 C Uani 0.4914(2) 1.1912(3) -0.6590(2) 1.000 0.0453(17) d . . .
C184 C Uani 0.5089(2) 1.1773(3) -0.5415(3) 1.000 0.0488(17) d . . .
C185 C Uani 0.5304(3) 1.1597(3) -0.6385(3) 1.000 0.061(2) d . . .
C186 C Uani 0.5394(3) 1.1511(3) -0.5795(3) 1.000 0.0566(19) d . . .
C187 C Uani 0.5833(3) 1.1175(4) -0.5581(4) 1.000 0.080(3) d D . .
C188 C Uani 0.6574(5) 1.1691(6) -0.5620(6) 0.550 0.056(4) d DP . 1
C189 C Uani 0.7093(5) 1.1426(6) -0.5493(5) 0.550 0.058(4) d DP . 1
C190 C Uani 0.7167(8) 1.1007(8) -0.5969(7) 0.550 0.076(6) d DP . 1
C191 C Uani 0.4869(2) 1.3594(2) -0.58488(19) 1.000 0.0318(12) d . . .
C192 C Uani 0.5497(2) 1.3643(2) -0.59517(19) 1.000 0.0365(12) d . . .
C193 C Uani 0.4795(2) 1.3958(2) -0.5380(2) 1.000 0.0400(14) d . . .
C194 C Uani 0.6040(2) 1.4060(2) -0.5620(2) 1.000 0.0378(12) d . . .
C195 C Uani 0.5334(2) 1.4368(2) -0.5052(2) 1.000 0.0407(16) d . . .
C196 C Uani 0.5969(2) 1.4442(2) -0.51700(19) 1.000 0.0356(12) d . . .
C197 C Uani 0.6546(2) 1.4940(2) -0.4831(2) 1.000 0.0412(16) d . . .
C198 C Uani 0.7203(2) 1.4882(3) -0.4854(2) 1.000 0.0427(16) d . . .
C199 C Uani 0.7732(3) 1.5384(3) -0.4477(2) 1.000 0.0488(17) d . . .
C200 C Uani 0.8403(3) 1.5345(3) -0.4492(3) 1.000 0.061(2) d . . .
C201 C Uani 0.3933(2) 1.4091(2) -0.66642(18) 1.000 0.0319(11) d . . .
C202 C Uani 0.4533(2) 1.4627(2) -0.66023(19) 1.000 0.0356(12) d . . .
C203 C Uani 0.3371(2) 1.4219(2) -0.67901(19) 1.000 0.0348(12) d . . .
C204 C Uani 0.4556(2) 1.5259(2) -0.6662(2) 1.000 0.0384(12) d . . .
C205 C Uani 0.3401(2) 1.4846(2) -0.6852(2) 1.000 0.0377(12) d . . .
C206 C Uani 0.3996(2) 1.5379(2) -0.6789(2) 1.000 0.0400(14) d . . .
C207 C Uani 0.4021(3) 1.6071(2) -0.6842(3) 1.000 0.0492(16) d . . .
C208 C Uani 0.3852(3) 1.6328(3) -0.6283(3) 1.000 0.0577(19) d . . .
C209 C Uani 0.3823(4) 1.6988(3) -0.6327(3) 1.000 0.069(2) d . . .
C210 C Uani 0.3615(6) 1.7218(4) -0.5779(4) 1.000 0.116(4) d . . .
C211 C Uani 0.3147(2) 1.2936(2) -0.75717(18) 1.000 0.0320(12) d . . .
C212 C Uani 0.3389(2) 1.3452(2) -0.79428(19) 1.000 0.0359(12) d . . .
C213 C Uani 0.2549(2) 1.2434(2) -0.77384(19) 1.000 0.0350(12) d . . .
C214 C Uani 0.3050(2) 1.3482(2) -0.8457(2) 1.000 0.0390(14) d . . .
C215 C Uani 0.2203(2) 1.2472(2) -0.8246(2) 1.000 0.0382(12) d . . .
C216 C Uani 0.2448(2) 1.2992(2) -0.86237(19) 1.000 0.0388(16) d . . .
C217 C Uani 0.2088(3) 1.3025(3) -0.9188(2) 1.000 0.0450(16) d . . .
C218 C Uani 0.2270(3) 1.2687(3) -0.9696(2) 1.000 0.0568(19) d . . .
C219 C Uani 0.2082(4) 1.1962(3) -0.9635(3) 1.000 0.068(3) d . . .
C220 C Uani 0.1364(4) 1.1567(4) -0.9649(4) 1.000 0.087(3) d . . .
C70B C Uani 0.1326(12) 0.6777(11) -0.5403(10) 0.400 0.108(6) d DUP B -2
C89B C Uani 0.6481(17) 0.369(2) -0.0941(15) 0.350 0.158(8) d DUP . 2
C90B C Uani 0.661(2) 0.356(2) -0.1531(15) 0.350 0.166(8) d DUP . 2
C133 C Uani 0.1566(11) 0.7792(9) -0.5836(14) 0.400 0.131(4) d DUP . 1
C134 C Uani 0.1569(13) 0.7190(11) -0.6040(13) 0.400 0.136(3) d DUP . 1
C135 C Uani 0.2148(15) 0.7064(15) -0.5712(14) 0.400 0.144(4) d DUP . 1
C67B C Uani 0.1750(11) 0.5890(9) -0.4162(8) 0.400 0.065(5) d DUP B -2
C68B C Uani 0.1916(9) 0.6407(9) -0.4604(8) 0.400 0.080(5) d DUP B -2
C69B C Uani 0.1268(10) 0.6286(10) -0.4962(9) 0.400 0.093(6) d DUP B -2
C18Z C Uani 0.6983(11) 1.1040(10) -0.6239(9) 0.450 0.079(8) d DP . 2
C18X C Uani 0.6572(7) 1.1489(12) -0.5419(8) 0.450 0.093(6) d DUP . 2
C18Y C Uani 0.6884(7) 1.1610(7) -0.5980(7) 0.450 0.068(5) d DP . 2
Cl1 Cl Uani 0.39370(17) -0.02300(14) 0.40651(12) 1.000 0.1250(13) d . . .
Cl2 Cl Uani 0.38885(15) 0.03788(12) 0.51619(12) 1.000 0.1132(10) d . . .
C221 C Uani 0.3695(4) 0.0312(4) 0.4409(4) 1.000 0.091(3) d . . .
Cl3 Cl Uani 0.84036(11) 0.93140(10) 0.83825(10) 1.000 0.0916(8) d . . .
Cl4 Cl Uani 0.86762(11) 1.05257(10) 0.77830(8) 1.000 0.0819(7) d . . .
C222 C Uani 0.8334(3) 0.9673(4) 0.7722(3) 1.000 0.074(3) d . . .
Cl5 Cl Uani 0.37369(12) 0.80308(13) 1.01249(11) 1.000 0.1018(9) d . . .
Cl6 Cl Uani 0.32018(15) 0.87692(13) 0.93791(11) 1.000 0.1102(10) d . . .
C223 C Uani 0.3304(7) 0.8055(5) 0.9501(5) 1.000 0.134(4) d U . .
Cl7 Cl Uani 0.19834(19) 0.39348(18) 0.60714(18) 1.000 0.1555(17) d . . .
Cl8 Cl Uani 0.06387(18) 0.37788(19) 0.59292(16) 1.000 0.1484(17) d . . .
C224 C Uani 0.1279(5) 0.3483(5) 0.5781(5) 1.000 0.114(4) d U . .
H10F H Uiso 0.39060 1.03400 -0.16490 0.500 0.1040 c RP . 1
H10C H Uiso 0.77510 0.98760 -0.00170 1.000 0.2650 c R . .
H10D H Uiso 0.48410 0.97740 -0.17630 0.500 0.0740 c RP . 1
H10E H Uiso 0.43300 0.95830 -0.12840 0.500 0.0740 c RP . 1
H10M H Uiso 0.41450 0.94510 -0.17190 0.500 0.0830 d RP . 2
H10N H Uiso 0.34910 0.91590 -0.21050 0.500 0.0830 d RP . 2
H10O H Uiso 0.40180 1.03140 -0.25010 0.500 0.1110 c RP . 2
H10P H Uiso 0.47530 1.10000 -0.32420 0.500 0.1970 c RP . 2
H10Q H Uiso 0.43140 1.03220 -0.35290 0.500 0.1970 c RP . 2
H10R H Uiso 0.50440 1.04650 -0.33250 0.500 0.1970 c RP . 2
H11A H Uiso 0.48060 1.13260 -0.13210 0.500 0.1770 c RP . 1
H11B H Uiso 0.52880 1.09620 -0.13390 0.500 0.1770 c RP . 1
H11C H Uiso 0.47490 1.07750 -0.08820 0.500 0.1770 c RP . 1
H10G H Uiso 0.44390 1.05420 -0.21130 0.500 0.1040 c RP . 1
H10H H Uiso 0.47160 0.94870 -0.25950 0.500 0.1080 c RP . 2
H10I H Uiso 0.40430 0.93290 -0.29410 0.500 0.1080 c RP . 2
H10J H Uiso 0.47530 1.04860 -0.22870 0.500 0.1110 c RP . 2
H10K H Uiso 0.40360 0.93130 -0.24650 0.500 0.0830 c RP . 1
H10L H Uiso 0.35000 0.91660 -0.20110 0.500 0.0830 c RP . 1
H7 H Uiso 0.24920 0.66850 0.02180 1.000 0.0840 c R . .
H8 H Uiso 0.10200 0.54950 0.11210 1.000 0.0500 c R . .
H9 H Uiso 0.27990 0.74290 0.09720 1.000 0.1030 c R . .
H10 H Uiso 0.13200 0.62540 0.18680 1.000 0.0640 c R . .
H10A H Uiso 0.77880 1.01230 0.06270 1.000 0.2650 c R . .
H10B H Uiso 0.72110 1.01070 0.01970 1.000 0.2650 c R . .
H12M H Uiso 0.30790 1.02370 -0.27960 0.500 0.1100 d RP . 2
H12N H Uiso 0.24080 0.96750 -0.26910 0.500 0.1100 d RP . 2
H12O H Uiso 0.38720 1.22450 -0.21770 0.500 0.2320 c RP . 1
H12P H Uiso 0.36230 1.17170 -0.17030 0.500 0.2320 c RP . 1
H12Q H Uiso 0.31240 1.19350 -0.20610 0.500 0.2320 c RP . 1
H12R H Uiso 0.34820 1.22420 -0.22230 0.500 0.2320 d RP . 2
H12S H Uiso 0.39010 1.18110 -0.22210 0.500 0.2320 d RP . 2
H12T H Uiso 0.35590 1.18810 -0.16600 0.500 0.2320 d RP . 2
H13A H Uiso 0.32960 0.78360 0.18860 1.000 0.1350 c R . .
H13B H Uiso 0.31170 0.72750 0.23360 1.000 0.1350 c R . .
H13J H Uiso 0.17740 0.75460 -0.64730 0.600 0.0860 c RP . 2
H13K H Uiso 0.25650 0.84890 -0.58370 0.500 0.0890 c RP . 1
H13L H Uiso 0.21980 0.84240 -0.64530 0.500 0.0890 c RP . 1
H13M H Uiso 0.22590 0.82580 -0.56850 0.500 0.0890 d RP . 2
H13N H Uiso 0.25450 0.86120 -0.62540 0.500 0.0890 d RP . 2
H13O H Uiso 0.12360 0.77010 -0.61660 0.600 0.0860 c RP . 2
H13P H Uiso 0.17420 0.82110 -0.72020 0.600 0.0910 c RP . 2
H13Q H Uiso 0.12110 0.83790 -0.68920 0.600 0.0910 c RP . 2
H13R H Uiso 0.07090 0.76320 -0.76510 0.600 0.1630 c RP . 2
H13S H Uiso 0.04550 0.73000 -0.70650 0.600 0.1630 c RP . 2
H13T H Uiso 0.09880 0.71380 -0.73830 0.600 0.1630 c RP . 2
H14A H Uiso 0.29780 0.84670 0.26350 1.000 0.1660 c R . .
H14B H Uiso 0.30160 0.79460 0.30740 1.000 0.1660 c R . .
H14C H Uiso -0.10440 0.91770 -0.77710 1.000 0.0650 c R . .
H14D H Uiso -0.04910 0.90260 -0.80640 1.000 0.0650 c R . .
H14E H Uiso -0.14370 0.93770 -0.86840 1.000 0.0790 c R . .
H14F H Uiso -0.08750 0.92440 -0.89810 1.000 0.0790 c R . .
H14G H Uiso -0.18500 0.83160 -0.90740 1.000 0.1210 c R . .
H14H H Uiso -0.18770 0.82850 -0.83970 1.000 0.1210 c R . .
H14I H Uiso -0.13200 0.81540 -0.87040 1.000 0.1210 c R . .
H14X H Uiso -0.05610 1.02610 -0.80970 1.000 0.0640 c R . .
H14Y H Uiso 0.00170 1.00940 -0.83140 1.000 0.0640 c R . .
H15A H Uiso 0.39740 0.88480 0.31480 1.000 0.2540 c R . .
H15B H Uiso 0.40800 0.87760 0.24870 1.000 0.2540 c R . .
H15C H Uiso 0.41180 0.82510 0.29230 1.000 0.2540 c R . .
H15D H Uiso -0.06580 1.32180 -0.63880 1.000 0.0750 c R . .
H15E H Uiso -0.18350 1.24840 -0.70580 1.000 0.0760 c R . .
H15F H Uiso -0.18370 1.29510 -0.65450 1.000 0.0760 c R . .
H15G H Uiso -0.17680 1.34790 -0.74220 1.000 0.1100 c R . .
H15H H Uiso -0.11230 1.33750 -0.75430 1.000 0.1100 c R . .
H15I H Uiso -0.11290 1.38410 -0.70320 1.000 0.1100 c R . .
H15X H Uiso -0.15350 1.19520 -0.61880 1.000 0.0730 c R . .
H15Y H Uiso -0.12500 1.25280 -0.57310 1.000 0.0730 c R . .
H15Z H Uiso -0.07400 1.26500 -0.68310 1.000 0.0750 c R . .
H16A H Uiso 0.09830 1.22350 -0.22930 1.000 0.0740 c R . .
H16B H Uiso 0.02500 1.20730 -0.24960 1.000 0.0740 c R . .
H16C H Uiso 0.05830 1.31430 -0.22460 1.000 0.0980 c R . .
H16D H Uiso 0.06490 1.31760 -0.29180 1.000 0.0980 c R . .
H16E H Uiso 0.18500 1.34670 -0.27370 1.000 0.1040 c R . .
H16F H Uiso 0.16170 1.40120 -0.25310 1.000 0.1040 c R . .
H16G H Uiso 0.23180 1.38520 -0.18240 1.000 0.1400 c R . .
H16H H Uiso 0.18450 1.31210 -0.17840 1.000 0.1400 c R . .
H16I H Uiso 0.16240 1.36760 -0.15810 1.000 0.1400 c R . .
H17 H Uiso 0.21900 0.50440 0.09320 1.000 0.0550 c R . .
H17A H Uiso 0.38350 1.02530 -0.86140 1.000 0.0650 c R . .
H17B H Uiso 0.36970 0.98190 -0.80660 1.000 0.0650 c R . .
H17C H Uiso 0.27020 0.99200 -0.88140 1.000 0.0620 c R . .
H17D H Uiso 0.25790 0.94670 -0.82780 1.000 0.0620 c R . .
H17E H Uiso 0.32020 0.92960 -0.92680 1.000 0.0770 c R . .
H17F H Uiso 0.30750 0.88410 -0.87330 1.000 0.0770 c R . .
H18 H Uiso 0.03750 0.37770 0.04640 1.000 0.0560 c R . .
H18A H Uiso 0.22940 0.83450 -0.94790 1.000 0.1330 c R . .
H18B H Uiso 0.20750 0.89370 -0.94830 1.000 0.1330 c R . .
H18C H Uiso 0.19470 0.84830 -0.89470 1.000 0.1330 c R . .
H18D H Uiso 0.66250 1.18640 -0.60080 0.550 0.0670 c RP . 1
H18E H Uiso 0.66450 1.20500 -0.53500 0.550 0.0670 c RP . 1
H18F H Uiso 0.75090 1.17870 -0.54150 0.550 0.0690 c RP . 1
H18G H Uiso 0.69920 1.11740 -0.51440 0.550 0.0690 c RP . 1
H18K H Uiso 0.57590 1.07900 -0.58210 0.550 0.0960 c RP . 1
H18L H Uiso 0.57470 1.10440 -0.51830 0.550 0.0960 c RP . 1
H19 H Uiso 0.21780 0.44540 0.17600 1.000 0.0670 c R . .
H19A H Uiso 0.74970 1.08440 -0.58520 0.550 0.1140 c RP . 1
H19B H Uiso 0.72940 1.12600 -0.63110 0.550 0.1140 c RP . 1
H19C H Uiso 0.67580 1.06490 -0.60520 0.550 0.1140 c RP . 1
H19D H Uiso 0.73320 1.49260 -0.52520 1.000 0.0510 c R . .
H19E H Uiso 0.76010 1.53370 -0.40790 1.000 0.0580 c R . .
H19F H Uiso 0.77690 1.58130 -0.45970 1.000 0.0580 c R . .
H19X H Uiso 0.64380 1.49250 -0.44270 1.000 0.0500 c R . .
H19Y H Uiso 0.65950 1.53670 -0.49680 1.000 0.0500 c R . .
H19Z H Uiso 0.71590 1.44510 -0.47310 1.000 0.0510 c R . .
H20 H Uiso 0.03580 0.32260 0.13030 1.000 0.0680 c R . .
H20A H Uiso 0.87110 1.56800 -0.42420 1.000 0.0910 c R . .
H20B H Uiso 0.85440 1.54030 -0.48820 1.000 0.0910 c R . .
H20C H Uiso 0.83760 1.49260 -0.43620 1.000 0.0910 c R . .
H20D H Uiso 0.37150 1.60790 -0.71550 1.000 0.0590 c R . .
H20E H Uiso 0.44570 1.63550 -0.69420 1.000 0.0590 c R . .
H20F H Uiso 0.34310 1.60220 -0.61690 1.000 0.0690 c R . .
H20G H Uiso 0.41770 1.63450 -0.59790 1.000 0.0690 c R . .
H20H H Uiso 0.35170 1.69790 -0.66460 1.000 0.0830 c R . .
H20I H Uiso 0.42510 1.73000 -0.64170 1.000 0.0830 c R . .
H21A H Uiso 0.36110 1.76450 -0.58340 1.000 0.1740 c R . .
H21B H Uiso 0.39180 1.72350 -0.54610 1.000 0.1740 c R . .
H21C H Uiso 0.31840 1.69210 -0.56940 1.000 0.1740 c R . .
H21D H Uiso 0.21890 1.34780 -0.92780 1.000 0.0540 c R . .
H21E H Uiso 0.16200 1.28200 -0.91420 1.000 0.0540 c R . .
H21F H Uiso 0.20570 1.27600 -1.00510 1.000 0.0680 c R . .
H21G H Uiso 0.27390 1.28890 -0.97340 1.000 0.0680 c R . .
H21H H Uiso 0.22690 1.18050 -0.99450 1.000 0.0810 c R . .
H21I H Uiso 0.22790 1.18900 -0.92700 1.000 0.0810 c R . .
H22A H Uiso 0.11180 0.29000 0.20090 1.000 0.0940 c R . .
H22B H Uiso 0.17170 0.34790 0.22960 1.000 0.0940 c R . .
H22X H Uiso 0.12910 1.11160 -0.96060 1.000 0.1310 c R . .
H22Y H Uiso 0.11640 1.16220 -1.00130 1.000 0.1310 c R . .
H22Z H Uiso 0.11730 1.17090 -0.93370 1.000 0.1310 c R . .
H23A H Uiso 0.04100 0.32990 0.24510 1.000 0.0710 c R . .
H23B H Uiso 0.10180 0.38580 0.27520 1.000 0.0710 c R . .
H24A H Uiso 0.05670 0.30350 0.34110 1.000 0.0790 c R . .
H24B H Uiso 0.06360 0.25180 0.29840 1.000 0.0790 c R . .
H25A H Uiso 0.14200 0.27650 0.37140 1.000 0.0950 c R . .
H25B H Uiso 0.16790 0.35030 0.35590 1.000 0.0950 c R . .
H25C H Uiso 0.17520 0.29910 0.31250 1.000 0.0950 c R . .
H27 H Uiso 0.13830 0.36070 -0.03550 1.000 0.0560 c R . .
H28 H Uiso -0.01940 0.39040 -0.09910 1.000 0.0480 c R . .
H29 H Uiso 0.08620 0.25090 -0.05850 1.000 0.0590 c R . .
H30 H Uiso -0.07180 0.28060 -0.12080 1.000 0.0540 c R . .
H32A H Uiso -0.00500 0.16680 -0.12930 1.000 0.0820 c R A 3
H32B H Uiso -0.07390 0.17110 -0.12510 1.000 0.0820 c R A 3
H33A H Uiso -0.00040 0.15560 -0.02080 1.000 0.0940 c R A 3
H33B H Uiso -0.07260 0.15200 -0.02080 1.000 0.0940 c R A 3
H34A H Uiso -0.03750 0.05970 -0.07780 1.000 0.1270 c R A 3
H34B H Uiso -0.10980 0.05520 -0.07220 1.000 0.1270 c R A 3
H35A H Uiso -0.08390 -0.00520 -0.00070 1.000 0.1810 c R A 3
H35B H Uiso -0.09660 0.05270 0.02800 1.000 0.1810 c R A 3
H35C H Uiso -0.02470 0.05710 0.02240 1.000 0.1810 c R A 3
H37 H Uiso 0.09940 0.44250 -0.17870 1.000 0.0440 c R . .
H38 H Uiso 0.01840 0.56600 -0.12710 1.000 0.0470 c R . .
H39 H Uiso 0.05100 0.43670 -0.27050 1.000 0.0500 c R . .
H40 H Uiso -0.03040 0.55960 -0.21920 1.000 0.0530 c R . .
H42A H Uiso -0.02550 0.53670 -0.32550 1.000 0.0720 c R . .
H42B H Uiso 0.00400 0.48600 -0.34340 1.000 0.0720 c R . .
H43A H Uiso -0.09140 0.40270 -0.31160 1.000 0.0900 c R . .
H43B H Uiso -0.10310 0.43800 -0.36700 1.000 0.0900 c R . .
H44A H Uiso -0.14540 0.49840 -0.31020 1.000 0.0970 c R . .
H44B H Uiso -0.13380 0.46300 -0.25490 1.000 0.0970 c R . .
H45A H Uiso -0.24410 0.41780 -0.28680 1.000 0.1730 c R . .
H45B H Uiso -0.21390 0.36470 -0.29120 1.000 0.1730 c R . .
H45C H Uiso -0.22510 0.39960 -0.34720 1.000 0.1730 c R . .
H47 H Uiso 0.17240 0.64460 -0.14360 1.000 0.0480 c R . .
H48 H Uiso 0.09040 0.65390 0.00600 1.000 0.0580 c R . .
H49 H Uiso 0.17970 0.74810 -0.16290 1.000 0.0500 c R . .
H50 H Uiso 0.09530 0.75620 -0.01550 1.000 0.0600 c R . .
H52A H Uiso 0.17930 0.85330 -0.13000 1.000 0.0660 c R . .
H52B H Uiso 0.15770 0.85950 -0.06730 1.000 0.0660 c R . .
H53A H Uiso 0.04610 0.81210 -0.10380 1.000 0.1090 c R . .
H53B H Uiso 0.08460 0.88090 -0.12800 1.000 0.1090 c R . .
H54A H Uiso 0.01660 0.80850 -0.19700 1.000 0.0950 c R . .
H54B H Uiso 0.05910 0.76610 -0.18990 1.000 0.0950 c R . .
H55A H Uiso 0.09390 0.83470 -0.27200 1.000 0.1920 c R . .
H55B H Uiso 0.15220 0.85460 -0.22500 1.000 0.1920 c R . .
H55C H Uiso 0.10960 0.89680 -0.23220 1.000 0.1920 c R . .
H62 H Uiso 0.37280 0.69680 -0.30250 1.000 0.0520 c R . .
H63 H Uiso 0.25040 0.51520 -0.26920 1.000 0.0500 c R . .
H64 H Uiso 0.30800 0.69730 -0.38290 1.000 0.0660 c R . .
H65 H Uiso 0.18380 0.51830 -0.34820 1.000 0.0660 c R . .
H67A H Uiso 0.20920 0.66020 -0.43600 0.600 0.0480 c RP B -1
H67B H Uiso 0.21880 0.60000 -0.46360 0.600 0.0480 c RP B -1
H68A H Uiso 0.11280 0.58630 -0.39540 0.600 0.0770 c RP B -1
H68B H Uiso 0.12100 0.53010 -0.43130 0.600 0.0770 c RP B -1
H69A H Uiso 0.10810 0.58140 -0.51820 0.600 0.0970 c RP B -1
H69B H Uiso 0.09640 0.63510 -0.48120 0.600 0.0970 c RP B -1
H70A H Uiso -0.00460 0.55700 -0.51690 0.600 0.2270 c RP B -1
H70B H Uiso -0.00070 0.55620 -0.44880 0.600 0.2270 c RP B -1
H70C H Uiso 0.01110 0.50210 -0.48500 0.600 0.2270 c RP B -1
H72 H Uiso 0.38650 0.53950 -0.32710 1.000 0.0440 c R . .
H73 H Uiso 0.35080 0.42950 -0.18580 1.000 0.0520 c R . .
H74 H Uiso 0.36390 0.44730 -0.38430 1.000 0.0530 c R . .
H75 H Uiso 0.32760 0.33790 -0.24380 1.000 0.0590 c R . .
H77A H Uiso 0.30910 0.32720 -0.39480 1.000 0.0700 c R . .
H77B H Uiso 0.29520 0.28520 -0.33910 1.000 0.0700 c R . .
H78A H Uiso 0.41930 0.33990 -0.38660 1.000 0.0650 c R . .
H78B H Uiso 0.40660 0.29960 -0.32990 1.000 0.0650 c R . .
H79A H Uiso 0.33450 0.20770 -0.38640 1.000 0.0760 c R . .
H79B H Uiso 0.35570 0.24880 -0.44210 1.000 0.0760 c R . .
H80A H Uiso 0.41180 0.18110 -0.43070 1.000 0.1230 c R . .
H80B H Uiso 0.44020 0.21290 -0.36940 1.000 0.1230 c R . .
H80C H Uiso 0.46130 0.25380 -0.42530 1.000 0.1230 c R . .
H82 H Uiso 0.49090 0.51470 -0.22780 1.000 0.0420 c R . .
H83 H Uiso 0.48830 0.56310 -0.06050 1.000 0.0460 c R . .
H84 H Uiso 0.56460 0.46810 -0.20300 1.000 0.0500 c R . .
H85 H Uiso 0.56250 0.51680 -0.03620 1.000 0.0510 c R . .
H87A H Uiso 0.64860 0.46120 -0.13420 1.000 0.0810 c R . .
H87B H Uiso 0.64930 0.48180 -0.06910 1.000 0.0810 c R . .
H88A H Uiso 0.62970 0.37660 -0.07440 0.650 0.1630 c RP . 1
H88B H Uiso 0.56890 0.38630 -0.05210 0.650 0.1630 c RP . 1
H89A H Uiso 0.51220 0.31490 -0.10360 0.650 0.1790 c RP . 1
H89B H Uiso 0.53680 0.35890 -0.15590 0.650 0.1790 c RP . 1
H90A H Uiso 0.51670 0.25610 -0.17380 0.650 0.2430 c RP . 1
H90B H Uiso 0.57380 0.25950 -0.12910 0.650 0.2430 c RP . 1
H90C H Uiso 0.58920 0.30100 -0.18520 0.650 0.2430 c RP . 1
H92 H Uiso 0.42440 0.70590 -0.05560 1.000 0.0570 c R . .
H93 H Uiso 0.56940 0.67970 -0.13590 1.000 0.0470 c R . .
H94 H Uiso 0.49960 0.77990 0.00830 1.000 0.0700 c R . .
H95 H Uiso 0.64430 0.75210 -0.07090 1.000 0.0570 c R . .
H97A H Uiso 0.60550 0.82650 0.05220 1.000 0.0910 c R . .
H97B H Uiso 0.66040 0.80370 0.03280 1.000 0.0910 c R . .
H98A H Uiso 0.63460 0.90710 -0.01490 1.000 0.1330 c R . .
H98B H Uiso 0.68810 0.88320 -0.03690 1.000 0.1330 c R . .
H99A H Uiso 0.69050 0.93020 0.07970 1.000 0.1890 c R . .
H99B H Uiso 0.74390 0.90690 0.05740 1.000 0.1890 c R . .
H102 H Uiso 0.29540 0.69980 -0.19370 1.000 0.0460 c R . .
H103 H Uiso 0.49190 0.77450 -0.18100 1.000 0.0510 c R . .
H104 H Uiso 0.29680 0.80240 -0.20510 1.000 0.0580 c R . .
H105 H Uiso 0.49190 0.87740 -0.19190 1.000 0.0590 c R . .
H117 H Uiso 0.26880 1.08560 -0.45880 1.000 0.0490 c R . .
H118 H Uiso 0.09860 1.04240 -0.38200 1.000 0.0490 c R . .
H119 H Uiso 0.31250 1.05680 -0.37590 1.000 0.0620 c R . .
H120 H Uiso 0.14220 1.00960 -0.30110 1.000 0.0600 c R . .
H127 H Uiso 0.19560 1.03860 -0.63370 1.000 0.0470 c R . .
H128 H Uiso 0.13070 0.95230 -0.48530 1.000 0.0550 c R . .
H129 H Uiso 0.22220 0.95190 -0.65950 1.000 0.0570 c R . .
H130 H Uiso 0.15960 0.86770 -0.51030 1.000 0.0670 c R . .
H137 H Uiso 0.09130 1.15280 -0.66670 1.000 0.0450 c R . .
H138 H Uiso 0.04230 0.96670 -0.62100 1.000 0.0440 c R . .
H139 H Uiso 0.03820 1.11770 -0.75640 1.000 0.0490 c R . .
H140 H Uiso -0.01250 0.93240 -0.71090 1.000 0.0480 c R . .
H147 H Uiso -0.03280 1.07490 -0.59090 1.000 0.0480 c R . .
H148 H Uiso 0.08350 1.24950 -0.52210 1.000 0.0480 c R . .
H149 H Uiso -0.11040 1.11590 -0.61880 1.000 0.0540 c R . .
H150 H Uiso 0.00330 1.28940 -0.54790 1.000 0.0560 c R . .
H157 H Uiso 0.00720 1.14200 -0.44130 1.000 0.0480 c R . .
H158 H Uiso 0.19710 1.19530 -0.39230 1.000 0.0490 c R . .
H159 H Uiso -0.01040 1.18150 -0.35300 1.000 0.0580 c R . .
H160 H Uiso 0.17890 1.23210 -0.30390 1.000 0.0570 c R . .
H172 H Uiso 0.37380 1.21840 -0.80510 1.000 0.0470 c R . .
H173 H Uiso 0.33330 1.10820 -0.66370 1.000 0.0450 c R . .
H174 H Uiso 0.37020 1.12890 -0.85910 1.000 0.0550 c R . .
H175 H Uiso 0.33080 1.01980 -0.71800 1.000 0.0520 c R . .
H182 H Uiso 0.44800 1.22510 -0.53510 1.000 0.0510 c R . .
H183 H Uiso 0.48620 1.19550 -0.69880 1.000 0.0540 c R . .
H184 H Uiso 0.51530 1.17360 -0.50170 1.000 0.0580 c R . .
H185 H Uiso 0.55140 1.14360 -0.66480 1.000 0.0730 c R . .
H192 H Uiso 0.55570 1.33920 -0.62500 1.000 0.0440 c R . .
H193 H Uiso 0.43780 1.39220 -0.52890 1.000 0.0480 c R . .
H194 H Uiso 0.64560 1.40820 -0.57000 1.000 0.0450 c R . .
H195 H Uiso 0.52710 1.46040 -0.47420 1.000 0.0490 c R . .
H202 H Uiso 0.49180 1.45600 -0.65210 1.000 0.0430 c R . .
H203 H Uiso 0.29670 1.38730 -0.68340 1.000 0.0420 c R . .
H204 H Uiso 0.49570 1.56080 -0.66150 1.000 0.0460 c R . .
H205 H Uiso 0.30170 1.49150 -0.69360 1.000 0.0450 c R . .
H212 H Uiso 0.37890 1.37870 -0.78440 1.000 0.0430 c R . .
H213 H Uiso 0.23820 1.20730 -0.75070 1.000 0.0420 c R . .
H214 H Uiso 0.32290 1.38350 -0.86950 1.000 0.0470 c R . .
H215 H Uiso 0.17970 1.21430 -0.83380 1.000 0.0460 c R . .
H12A H Uiso 0.22270 0.78060 0.18860 1.000 0.1100 c R . .
H12B H Uiso 0.20490 0.72460 0.23340 1.000 0.1100 c R . .
H12C H Uiso 0.25120 1.08650 -0.22380 0.500 0.1350 c RP . 1
H12D H Uiso 0.30230 1.06110 -0.19550 0.500 0.1350 c RP . 1
H12E H Uiso 0.38250 1.12590 -0.25380 0.500 0.1530 c RP . 1
H12F H Uiso 0.33130 1.14690 -0.28920 0.500 0.1530 c RP . 1
H12G H Uiso 0.27790 1.03380 -0.18650 0.500 0.1300 c RP . 2
H12H H Uiso 0.21080 1.03500 -0.21050 0.500 0.1300 c RP . 2
H12I H Uiso 0.25610 1.13510 -0.20400 0.500 0.1510 c RP . 2
H12J H Uiso 0.28150 1.12810 -0.26320 0.500 0.1510 c RP . 2
H12K H Uiso 0.29760 1.00110 -0.28330 0.500 0.1100 c RP . 1
H12L H Uiso 0.22890 0.97790 -0.25600 0.500 0.1100 c RP . 1
H13C H Uiso 0.15830 0.77920 -0.54150 0.400 0.1580 c RP . 1
H13D H Uiso 0.11520 0.78170 -0.59660 0.400 0.1580 c RP . 1
H13E H Uiso 0.16250 0.72030 -0.64550 0.400 0.1640 c RP . 1
H13F H Uiso 0.11550 0.68400 -0.59690 0.400 0.1640 c RP . 1
H13G H Uiso 0.21670 0.66660 -0.58600 0.400 0.2160 c RP . 1
H13H H Uiso 0.20770 0.70280 -0.53040 0.400 0.2160 c RP . 1
H13I H Uiso 0.25540 0.74190 -0.57730 0.400 0.2160 c RP . 1
H18H H Uiso 0.66780 1.18930 -0.51990 0.450 0.1110 c RP . 2
H18I H Uiso 0.67130 1.11970 -0.51900 0.450 0.1110 c RP . 2
H18J H Uiso 0.73060 1.19680 -0.59260 0.450 0.0820 c RP . 2
H18M H Uiso 0.57810 1.08330 -0.58660 0.450 0.0960 d RP . 2
H18N H Uiso 0.56500 1.09590 -0.52290 0.450 0.0960 d RP . 2
H18O H Uiso 0.66160 1.17450 -0.62530 0.450 0.0820 c RP . 2
H18P H Uiso 0.71790 1.11560 -0.66060 0.450 0.1180 c RP . 2
H18Q H Uiso 0.65680 1.06830 -0.62980 0.450 0.1180 c RP . 2
H18R H Uiso 0.72660 1.09140 -0.59820 0.450 0.1180 c RP . 2
H67C H Uiso 0.16430 0.54650 -0.43450 0.400 0.0790 c RP B -2
H67D H Uiso 0.13800 0.58830 -0.39490 0.400 0.0790 c RP B -2
H68C H Uiso 0.22450 0.63750 -0.48520 0.400 0.0960 c RP B -2
H68D H Uiso 0.20820 0.68360 -0.44170 0.400 0.0960 c RP B -2
H69C H Uiso 0.11210 0.58600 -0.51530 0.400 0.1110 c RP B -2
H69D H Uiso 0.09370 0.62800 -0.46990 0.400 0.1110 c RP B -2
H70D H Uiso 0.09110 0.66720 -0.56120 0.400 0.1620 c RP B -2
H70E H Uiso 0.16490 0.67820 -0.56690 0.400 0.1620 c RP B -2
H70F H Uiso 0.14560 0.71990 -0.52170 0.400 0.1620 c RP B -2
H88C H Uiso 0.58260 0.38590 -0.04590 0.350 0.1630 d RP . 2
H88D H Uiso 0.55300 0.36530 -0.10970 0.350 0.1630 d RP . 2
H89C H Uiso 0.68730 0.40250 -0.07690 0.350 0.1900 c RP . 2
H89D H Uiso 0.64070 0.32960 -0.07210 0.350 0.1900 c RP . 2
H90D H Uiso 0.69530 0.33920 -0.15220 0.350 0.2490 c RP . 2
H90E H Uiso 0.67420 0.39530 -0.17420 0.350 0.2490 c RP . 2
H90F H Uiso 0.62200 0.32400 -0.17170 0.350 0.2490 c RP . 2
H22O H Uiso 0.32250 0.01800 0.43420 1.000 0.1090 c R . .
H22P H Uiso 0.39030 0.07370 0.42420 1.000 0.1090 c R . .
H22D H Uiso 0.85550 0.95300 0.74300 1.000 0.0890 c R . .
H22Q H Uiso 0.78750 0.95310 0.75950 1.000 0.0890 c R . .
H22E H Uiso 0.28740 0.77080 0.95050 1.000 0.1610 c R . .
H22F H Uiso 0.35220 0.79660 0.91760 1.000 0.1610 c R . .
H22G H Uiso 0.11580 0.30460 0.59270 1.000 0.1360 c R . .
H22H H Uiso 0.13110 0.34580 0.53650 1.000 0.1360 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Se2 2.2849(7) . . yes
Se1 Fe1 2.2518(9) . . yes
Se2 Fe2 2.2463(9) . . yes
Se3 Se4 2.3295(6) . . yes
Se3 Fe1 2.4229(9) . . yes
Se3 Fe2 2.4217(8) . . yes
Se4 Fe1 2.3947(8) . . yes
Se4 Fe2 2.3884(8) . . yes
Se5 Se6 2.2812(6) . . yes
Se5 Fe3 2.2483(8) . . yes
Se6 Fe4 2.2469(8) . . yes
Se7 Se8 2.3275(7) . . yes
Se7 Fe3 2.3852(8) . . yes
Se7 Fe4 2.3598(8) . . yes
Se8 Fe3 2.4369(9) . . yes
Se8 Fe4 2.4383(8) . . yes
Fe1 C1 2.094(5) . . yes
Fe1 C2 2.091(5) . . yes
Fe1 C3 2.113(5) . . yes
Fe1 C4 2.156(5) . . yes
Fe1 C5 2.143(5) . . yes
Fe2 C56 2.177(4) . . yes
Fe2 C57 2.101(4) . . yes
Fe2 C58 2.086(5) . . yes
Fe2 C59 2.079(5) . . yes
Fe2 C60 2.171(4) . . yes
Fe3 C111 2.080(4) . . yes
Fe3 C112 2.136(4) . . yes
Fe3 C113 2.134(4) . . yes
Fe3 C114 2.123(5) . . yes
Fe3 C115 2.092(4) . . yes
Fe4 C166 2.139(4) . . yes
Fe4 C167 2.158(5) . . yes
Fe4 C168 2.121(5) . . yes
Fe4 C169 2.101(4) . . yes
Fe4 C170 2.097(4) . . yes
Cl1 C221 1.699(10) . . yes
Cl2 C221 1.760(10) . . yes
Cl3 C222 1.751(8) . . yes
Cl4 C222 1.753(8) . . yes
Cl5 C223 1.702(13) . . yes
Cl6 C223 1.710(12) . . yes
Cl7 C224 1.606(12) . . yes
Cl8 C224 1.819(12) . . yes
C1 C2 1.444(6) . . no
C1 C6 1.482(6) . . no
C1 C5 1.453(6) . . no
C2 C3 1.444(6) . . no
C2 C16 1.479(7) . . no
C3 C26 1.485(6) . . no
C3 C4 1.445(6) . . no
C4 C5 1.425(6) . . no
C4 C36 1.492(6) . . no
C5 C46 1.484(6) . . no
C6 C7 1.392(9) . . no
C6 C8 1.401(8) . . no
C7 C9 1.376(8) . . no
C8 C10 1.376(8) . . no
C9 C11 1.382(11) . . no
C10 C11 1.408(10) . . no
C10A C10B 1.52(2) . . no
C10A C107 1.52(2) . . no
C10B C10C 1.68(3) . . no
C11 C12 1.515(10) . . no
C12 C13 1.501(16) . . no
C12C C122 1.516(18) . . no
C12C C123 0.79(3) . . no
C12C C12D 1.55(3) . . no
C12D C123 1.09(3) . . no
C12D C124 1.34(3) . . no
C12D C125 1.57(3) . . no
C13 C14 1.580(15) . . no
C13A C13B 1.446(17) . . no
C13A C132 1.563(13) . . no
C13B C13C 1.54(2) . . no
C14 C15 1.48(2) . . no
C16 C17 1.386(9) . . no
C16 C18 1.406(9) . . no
C17 C19 1.398(7) . . no
C18 C20 1.376(8) . . no
C18X C187 1.54(2) . . no
C18X C18Y 1.47(2) . . no
C18Y C18Z 1.49(3) . . no
C19 C21 1.393(9) . . no
C20 C21 1.378(10) . . no
C21 C22 1.520(10) . . no
C22 C23 1.493(11) . . no
C23 C24 1.535(10) . . no
C24 C25 1.458(10) . . no
C26 C28 1.391(7) . . no
C26 C27 1.391(8) . . no
C27 C29 1.395(9) . . no
C28 C30 1.397(7) . . no
C29 C31 1.402(9) . . no
C30 C31 1.380(9) . . no
C31 C32 1.504(7) . . no
C32 C33 1.651(11) . . no
C33 C34 1.461(10) . . no
C34 C35 1.476(13) . . no
C36 C38 1.390(6) . . no
C36 C37 1.391(6) . . no
C37 C39 1.389(6) . . no
C38 C40 1.394(7) . . no
C39 C41 1.392(9) . . no
C40 C41 1.389(8) . . no
C41 C42 1.511(7) . . no
C42 C43 1.497(11) . . no
C43 C44 1.508(13) . . no
C44 C45 1.523(13) . . no
C46 C48 1.397(7) . . no
C46 C47 1.406(6) . . no
C47 C49 1.381(6) . . no
C48 C50 1.380(9) . . no
C49 C51 1.387(7) . . no
C50 C51 1.392(7) . . no
C51 C52 1.526(8) . . no
C52 C53 1.534(13) . . no
C53 C54 1.445(12) . . no
C54 C55 1.595(15) . . no
C56 C61 1.492(6) . . no
C56 C57 1.435(6) . . no
C56 C60 1.440(6) . . no
C57 C71 1.489(6) . . no
C57 C58 1.454(6) . . no
C58 C81 1.484(6) . . no
C58 C59 1.445(6) . . no
C59 C60 1.450(6) . . no
C59 C91 1.485(6) . . no
C60 C101 1.474(6) . . no
C61 C63 1.391(7) . . no
C61 C62 1.399(7) . . no
C62 C64 1.378(8) . . no
C63 C65 1.392(7) . . no
C64 C66 1.396(10) . . no
C65 C66 1.383(9) . . no
C66 C67B 1.56(2) . . no
C66 C67 1.535(11) . . no
C67 C68 1.502(16) . . no
C67B C68B 1.49(3) . . no
C68 C69 1.521(17) . . no
C68B C69B 1.55(3) . . no
C69 C70 1.53(2) . . no
C69B C70B 1.47(3) . . no
C70B C134 1.73(4) . . no
C71 C72 1.411(6) . . no
C71 C73 1.378(6) . . no
C72 C74 1.384(7) . . no
C73 C75 1.389(7) . . no
C74 C76 1.393(8) . . no
C75 C76 1.381(7) . . no
C76 C77 1.506(9) . . no
C77 C78 1.523(10) . . no
C78 C79 1.516(9) . . no
C79 C80 1.482(12) . . no
C81 C82 1.395(6) . . no
C81 C83 1.399(6) . . no
C82 C84 1.387(7) . . no
C83 C85 1.384(7) . . no
C84 C86 1.378(7) . . no
C85 C86 1.405(7) . . no
C86 C87 1.507(9) . . no
C87 C88 1.465(13) . . no
C88 C89B 1.45(4) . . no
C88 C89 1.45(2) . . no
C89 C90 1.42(3) . . no
C89B C90B 1.45(5) . . no
C91 C92 1.386(7) . . no
C91 C93 1.397(7) . . no
C92 C94 1.386(9) . . no
C93 C95 1.382(7) . . no
C94 C96 1.395(10) . . no
C95 C96 1.396(8) . . no
C96 C97 1.493(9) . . no
C97 C98 1.465(12) . . no
C98 C99 1.565(17) . . no
C99 C100 1.337(19) . . no
C101 C102 1.398(7) . . no
C101 C103 1.392(6) . . no
C102 C104 1.375(8) . . no
C103 C105 1.389(8) . . no
C104 C106 1.389(9) . . no
C105 C106 1.385(10) . . no
C106 C107 1.503(9) . . no
C107 C108 1.479(15) . . no
C7 H7 0.9300 . . no
C108 C109 1.52(2) . . no
C8 H8 0.9300 . . no
C109 C110 1.60(3) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C10A H10I 0.9700 . . no
C10A H10K 0.6800 . . no
C10A H10H 0.9700 . . no
C10B H10J 0.9700 . . no
C10B H10O 0.9700 . . no
C10B H10G 1.2500 . . no
C10C H10Q 0.9600 . . no
C10C H10R 0.9600 . . no
C10C H10P 0.9600 . . no
C111 C115 1.436(6) . . no
C111 C112 1.453(6) . . no
C111 C116 1.487(6) . . no
C12 H12A 0.9700 . . no
C112 C113 1.436(6) . . no
C112 C126 1.477(6) . . no
C12 H12B 0.9700 . . no
C12C H12G 0.9700 . . no
C12C H12H 0.9700 . . no
C12C H12D 1.0500 . . no
C12C H12C 0.9200 . . no
C12D H12I 0.9700 . . no
C12D H12C 0.9100 . . no
C12D H12J 0.9700 . . no
C13 H13B 0.9700 . . no
C113 C136 1.479(6) . . no
C113 C114 1.442(6) . . no
C13 H13A 0.9700 . . no
C13A H13O 0.9700 . . no
C13A H13J 0.9700 . . no
C13B H13P 0.9700 . . no
C13B H13Q 0.9700 . . no
C13C H13T 0.9600 . . no
C13C H13S 0.9600 . . no
C13C H13R 0.9600 . . no
C114 C146 1.475(7) . . no
C114 C115 1.450(6) . . no
C14 H14A 0.9700 . . no
C14 H14B 0.9700 . . no
C15 H15C 0.9600 . . no
C115 C156 1.480(6) . . no
C15 H15B 0.9600 . . no
C15 H15A 0.9600 . . no
C116 C118 1.396(7) . . no
C116 C117 1.399(7) . . no
C117 C119 1.390(7) . . no
C17 H17 0.9300 . . no
C118 C120 1.390(8) . . no
C18 H18 0.9300 . . no
C18X H18H 0.9700 . . no
C18X H18I 0.9700 . . no
C18Y H18O 0.9700 . . no
C18Y H18J 0.9700 . . no
C18Z H18Q 0.9600 . . no
C18Z H18R 0.9600 . . no
C18Z H18P 0.9600 . . no
C119 C121 1.380(8) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C120 C121 1.390(10) . . no
C121 C122 1.507(10) . . no
C122 C123 1.56(2) . . no
C22 H22B 0.9700 . . no
C22 H22A 0.9700 . . no
C123 C124 1.51(3) . . no
C23 H23A 0.9700 . . no
C23 H23B 0.9700 . . no
C24 H24A 0.9700 . . no
C124 C125 1.46(2) . . no
C24 H24B 0.9700 . . no
C25 H25A 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25C 0.9600 . . no
C126 C128 1.377(6) . . no
C126 C127 1.389(7) . . no
C27 H27 0.9300 . . no
C127 C129 1.391(8) . . no
C28 H28 0.9300 . . no
C128 C130 1.379(8) . . no
C29 H29 0.9300 . . no
C129 C131 1.386(8) . . no
C30 H30 0.9300 . . no
C130 C131 1.387(10) . . no
C131 C132 1.515(9) . . no
C32 H32B 0.9700 . . no
C132 C133 1.62(2) . . no
C32 H32A 0.9700 . . no
C33 H33B 0.9700 . . no
C133 C134 1.42(3) . . no
C33 H33A 0.9700 . . no
C34 H34B 0.9700 . . no
C134 C135 1.57(5) . . no
C34 H34A 0.9700 . . no
C35 H35C 0.9600 . . no
C35 H35B 0.9600 . . no
C35 H35A 0.9600 . . no
C136 C137 1.396(6) . . no
C136 C138 1.397(6) . . no
C137 C139 1.391(6) . . no
C37 H37 0.9300 . . no
C138 C140 1.402(6) . . no
C38 H38 0.9300 . . no
C39 H39 0.9300 . . no
C139 C141 1.391(7) . . no
C140 C141 1.382(7) . . no
C40 H40 0.9300 . . no
C141 C142 1.521(7) . . no
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
C142 C143 1.509(9) . . no
C43 H43B 0.9700 . . no
C43 H43A 0.9700 . . no
C143 C144 1.522(9) . . no
C44 H44B 0.9700 . . no
C44 H44A 0.9700 . . no
C144 C145 1.519(10) . . no
C45 H45C 0.9600 . . no
C45 H45B 0.9600 . . no
C45 H45A 0.9600 . . no
C146 C147 1.395(7) . . no
C146 C148 1.398(6) . . no
C147 C149 1.388(7) . . no
C47 H47 0.9300 . . no
C48 H48 0.9300 . . no
C148 C150 1.407(8) . . no
C149 C151 1.398(9) . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C150 C151 1.381(9) . . no
C151 C152 1.507(10) . . no
C52 H52B 0.9700 . . no
C152 C153 1.500(10) . . no
C52 H52A 0.9700 . . no
C53 H53B 0.9700 . . no
C153 C154 1.559(10) . . no
C53 H53A 0.9700 . . no
C54 H54A 0.9700 . . no
C54 H54B 0.9700 . . no
C154 C155 1.507(10) . . no
C55 H55C 0.9600 . . no
C55 H55B 0.9600 . . no
C55 H55A 0.9600 . . no
C156 C158 1.389(7) . . no
C156 C157 1.402(7) . . no
C157 C159 1.402(7) . . no
C158 C160 1.392(7) . . no
C159 C161 1.394(8) . . no
C160 C161 1.381(10) . . no
C161 C162 1.530(7) . . no
C162 C163 1.575(10) . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C163 C164 1.633(13) . . no
C64 H64 0.9300 . . no
C164 C165 1.498(12) . . no
C65 H65 0.9300 . . no
C166 C170 1.434(6) . . no
C166 C171 1.482(6) . . no
C166 C167 1.441(6) . . no
C167 C168 1.424(6) . . no
C167 C181 1.467(6) . . no
C67 H67A 0.9700 . . no
C67 H67B 0.9700 . . no
C67B H67D 0.9700 . . no
C67B H67C 0.9700 . . no
C68 H68A 0.9700 . . no
C168 C191 1.491(6) . . no
C168 C169 1.457(6) . . no
C68 H68B 0.9700 . . no
C68B H68D 0.9700 . . no
C68B H68C 0.9700 . . no
C169 C170 1.448(6) . . no
C69 H69B 0.9700 . . no
C169 C201 1.477(6) . . no
C69 H69A 0.9700 . . no
C69B H69D 0.9700 . . no
C69B H69C 0.9700 . . no
C70 H70C 1.2400 . 2_564 no
C170 C211 1.495(6) . . no
C70 H70A 0.9600 . . no
C70 H70C 0.9600 . . no
C70 H70B 0.9600 . . no
C70B H70E 0.9600 . . no
C70B H70D 0.9600 . . no
C70B H70F 0.9600 . . no
C171 C172 1.408(7) . . no
C171 C173 1.388(6) . . no
C172 C174 1.397(7) . . no
C72 H72 0.9300 . . no
C173 C175 1.392(6) . . no
C73 H73 0.9300 . . no
C174 C176 1.393(7) . . no
C74 H74 0.9300 . . no
C175 C176 1.396(7) . . no
C75 H75 0.9300 . . no
C176 C177 1.511(8) . . no
C77 H77A 0.9700 . . no
C77 H77B 0.9700 . . no
C177 C178 1.501(9) . . no
C178 C179 1.518(9) . . no
C78 H78B 0.9700 . . no
C78 H78A 0.9700 . . no
C79 H79B 0.9700 . . no
C79 H79A 0.9700 . . no
C179 C180 1.509(11) . . no
C80 H80C 0.9600 . . no
C80 H80B 0.9600 . . no
C80 H80A 0.9600 . . no
C181 C182 1.396(7) . . no
C181 C183 1.401(7) . . no
C182 C184 1.391(7) . . no
C82 H82 0.9300 . . no
C183 C185 1.372(9) . . no
C83 H83 0.9300 . . no
C84 H84 0.9300 . . no
C184 C186 1.383(9) . . no
C85 H85 0.9300 . . no
C185 C186 1.391(10) . . no
C186 C187 1.502(10) . . no
C87 H87A 0.9700 . . no
C87 H87B 0.9700 . . no
C187 C188 1.609(15) . . no
C88 H88D 0.9700 . . no
C88 H88A 0.9700 . . no
C88 H88B 0.9700 . . no
C188 C189 1.495(17) . . no
C88 H88C 0.9700 . . no
C189 C190 1.49(2) . . no
C89 H89B 0.9700 . . no
C89 H89A 0.9700 . . no
C89B H89D 0.9800 . . no
C89B H89C 0.9700 . . no
C90 H90C 0.9600 . . no
C90 H90B 0.9600 . . no
C90 H90A 0.9600 . . no
C90B H90F 0.9600 . . no
C90B H90E 0.9500 . . no
C90B H90D 0.9600 . . no
C191 C193 1.399(6) . . no
C191 C192 1.384(7) . . no
C192 C194 1.392(6) . . no
C92 H92 0.9300 . . no
C193 C195 1.377(6) . . no
C93 H93 0.9300 . . no
C94 H94 0.9300 . . no
C194 C196 1.389(6) . . no
C195 C196 1.391(7) . . no
C95 H95 0.9300 . . no
C196 C197 1.509(6) . . no
C97 H97B 0.9700 . . no
C197 C198 1.511(7) . . no
C97 H97A 0.9700 . . no
C198 C199 1.504(8) . . no
C98 H98A 0.9700 . . no
C98 H98B 0.9700 . . no
C99 H99A 0.9700 . . no
C99 H99B 0.9700 . . no
C199 C200 1.521(10) . . no
C100 H10C 0.9600 . . no
C100 H10B 0.9600 . . no
C100 H10A 0.9600 . . no
C201 C203 1.395(7) . . no
C201 C202 1.405(6) . . no
C202 C204 1.394(6) . . no
C102 H102 0.9300 . . no
C103 H103 0.9300 . . no
C203 C205 1.378(6) . . no
C204 C206 1.382(7) . . no
C104 H104 0.9300 . . no
C105 H105 0.9300 . . no
C205 C206 1.395(6) . . no
C206 C207 1.524(6) . . no
C107 H10M 0.9700 . . no
C207 C208 1.526(10) . . no
C107 H10N 0.9700 . . no
C107 H10L 0.9700 . . no
C107 H10K 0.9700 . . no
C208 C209 1.496(9) . . no
C108 H10D 0.9700 . . no
C108 H10E 0.9700 . . no
C108 H10M 0.6500 . . no
C109 H10F 0.9700 . . no
C209 C210 1.516(13) . . no
C109 H10G 0.9700 . . no
C110 H11A 0.9600 . . no
C110 H11B 0.9600 . . no
C110 H11C 0.9600 . . no
C211 C213 1.400(6) . . no
C211 C212 1.387(6) . . no
C212 C214 1.388(6) . . no
C213 C215 1.388(6) . . no
C214 C216 1.394(6) . . no
C215 C216 1.403(6) . . no
C216 C217 1.509(7) . . no
C117 H117 0.9300 . . no
C217 C218 1.538(8) . . no
C118 H118 0.9300 . . no
C218 C219 1.512(9) . . no
C219 C220 1.491(12) . . no
C119 H119 0.9300 . . no
C120 H120 0.9300 . . no
C122 H12N 0.9700 . . no
C122 H12K 0.9700 . . no
C122 H12M 0.9700 . . no
C122 H12L 0.9700 . . no
C123 H12D 0.9700 . . no
C123 H12C 0.9700 . . no
C124 H12E 0.9700 . . no
C124 H12F 0.9700 . . no
C125 H12Q 0.9600 . . no
C125 H12S 0.9600 . . no
C125 H12R 0.9600 . . no
C125 H12P 0.9600 . . no
C125 H12O 0.9600 . . no
C125 H12T 0.9600 . . no
C127 H127 0.9300 . . no
C128 H128 0.9300 . . no
C129 H129 0.9300 . . no
C130 H130 0.9300 . . no
C132 H13K 0.9700 . . no
C132 H13M 0.9700 . . no
C132 H13L 0.9700 . . no
C132 H13N 0.9700 . . no
C133 H13C 0.9700 . . no
C133 H13D 0.9700 . . no
C134 H13E 0.9700 . . no
C134 H13F 0.9700 . . no
C135 H13H 0.9600 . . no
C135 H13I 0.9600 . . no
C135 H70E 1.0500 . . no
C135 H13G 0.9600 . . no
C137 H137 0.9300 . . no
C138 H138 0.9300 . . no
C139 H139 0.9300 . . no
C140 H140 0.9300 . . no
C142 H14Y 0.9700 . . no
C142 H14X 0.9700 . . no
C143 H14C 0.9700 . . no
C143 H14D 0.9700 . . no
C144 H14E 0.9700 . . no
C144 H14F 0.9700 . . no
C145 H14H 0.9600 . . no
C145 H14G 0.9600 . . no
C145 H14I 0.9600 . . no
C147 H147 0.9300 . . no
C148 H148 0.9300 . . no
C149 H149 0.9300 . . no
C150 H150 0.9300 . . no
C152 H15Y 0.9700 . . no
C152 H15X 0.9700 . . no
C153 H15Z 0.9700 . . no
C153 H15D 0.9700 . . no
C154 H15F 0.9700 . . no
C154 H15E 0.9700 . . no
C155 H15H 0.9600 . . no
C155 H15I 0.9600 . . no
C155 H15G 0.9600 . . no
C157 H157 0.9300 . . no
C158 H158 0.9300 . . no
C159 H159 0.9300 . . no
C160 H160 0.9300 . . no
C162 H16A 0.9700 . . no
C162 H16B 0.9700 . . no
C163 H16D 0.9700 . . no
C163 H16C 0.9700 . . no
C164 H16E 0.9700 . . no
C164 H16F 0.9700 . . no
C165 H16H 0.9600 . . no
C165 H16G 0.9600 . . no
C165 H16I 0.9600 . . no
C172 H172 0.9300 . . no
C173 H173 0.9300 . . no
C174 H174 0.9300 . . no
C175 H175 0.9300 . . no
C177 H17A 0.9700 . . no
C177 H17B 0.9700 . . no
C178 H17C 0.9700 . . no
C178 H17D 0.9700 . . no
C179 H17F 0.9700 . . no
C179 H17E 0.9700 . . no
C180 H18A 0.9600 . . no
C180 H18B 0.9600 . . no
C180 H18C 0.9600 . . no
C182 H182 0.9300 . . no
C183 H183 0.9300 . . no
C184 H184 0.9300 . . no
C185 H185 0.9300 . . no
C187 H18M 0.9700 . . no
C187 H18K 0.9700 . . no
C187 H18L 0.9700 . . no
C187 H18N 0.9700 . . no
C188 H18D 0.9700 . . no
C188 H18E 0.9700 . . no
C189 H18G 0.9700 . . no
C189 H18F 0.9700 . . no
C190 H19A 0.9600 . . no
C190 H19C 0.9600 . . no
C190 H19B 0.9600 . . no
C192 H192 0.9300 . . no
C193 H193 0.9300 . . no
C194 H194 0.9300 . . no
C195 H195 0.9300 . . no
C197 H19X 0.9700 . . no
C197 H19Y 0.9700 . . no
C198 H19D 0.9700 . . no
C198 H19Z 0.9700 . . no
C199 H19F 0.9700 . . no
C199 H19E 0.9700 . . no
C200 H20B 0.9600 . . no
C200 H20A 0.9600 . . no
C200 H20C 0.9600 . . no
C202 H202 0.9300 . . no
C203 H203 0.9300 . . no
C204 H204 0.9300 . . no
C205 H205 0.9300 . . no
C207 H20D 0.9700 . . no
C207 H20E 0.9700 . . no
C208 H20G 0.9700 . . no
C208 H20F 0.9700 . . no
C209 H20I 0.9700 . . no
C209 H20H 0.9700 . . no
C210 H21A 0.9600 . . no
C210 H21C 0.9600 . . no
C210 H21B 0.9600 . . no
C212 H212 0.9300 . . no
C213 H213 0.9300 . . no
C214 H214 0.9300 . . no
C215 H215 0.9300 . . no
C217 H21D 0.9700 . . no
C217 H21E 0.9700 . . no
C218 H21F 0.9700 . . no
C218 H21G 0.9700 . . no
C219 H21I 0.9700 . . no
C219 H21H 0.9700 . . no
C220 H22Y 0.9600 . . no
C220 H22X 0.9600 . . no
C220 H22Z 0.9600 . . no
C221 H22P 0.9700 . . no
C221 H22O 0.9700 . . no
C222 H22Q 0.9700 . . no
C222 H22D 0.9700 . . no
C223 H22F 0.9700 . . no
C223 H22E 0.9700 . . no
C224 H22G 0.9700 . . no
C224 H22H 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Se1 Fe1 108.87(3) . . . yes
Se1 Se2 Fe2 108.90(3) . . . yes
Se4 Se3 Fe1 60.48(2) . . . yes
Se4 Se3 Fe2 60.32(2) . . . yes
Fe1 Se3 Fe2 101.10(3) . . . yes
Se3 Se4 Fe1 61.69(2) . . . yes
Se3 Se4 Fe2 61.75(2) . . . yes
Fe1 Se4 Fe2 102.91(3) . . . yes
Se6 Se5 Fe3 108.32(3) . . . yes
Se5 Se6 Fe4 109.21(3) . . . yes
Se8 Se7 Fe3 62.26(2) . . . yes
Se8 Se7 Fe4 62.69(2) . . . yes
Fe3 Se7 Fe4 103.68(3) . . . yes
Se7 Se8 Fe3 60.03(2) . . . yes
Se7 Se8 Fe4 59.30(2) . . . yes
Fe3 Se8 Fe4 99.87(3) . . . yes
Se1 Fe1 Se3 96.16(3) . . . yes
Se1 Fe1 Se4 98.42(3) . . . yes
Se1 Fe1 C1 117.35(13) . . . yes
Se1 Fe1 C2 91.52(13) . . . yes
Se1 Fe1 C3 103.13(12) . . . yes
Se1 Fe1 C4 140.93(12) . . . yes
Se1 Fe1 C5 156.85(12) . . . yes
Se3 Fe1 Se4 57.83(2) . . . yes
Se3 Fe1 C1 106.47(12) . . . yes
Se3 Fe1 C2 143.76(12) . . . yes
Se3 Fe1 C3 160.42(12) . . . yes
Se3 Fe1 C4 120.89(12) . . . yes
Se3 Fe1 C5 96.67(12) . . . yes
Se4 Fe1 C1 143.05(12) . . . yes
Se4 Fe1 C2 155.16(13) . . . yes
Se4 Fe1 C3 115.05(12) . . . yes
Se4 Fe1 C4 92.08(12) . . . yes
Se4 Fe1 C5 104.73(12) . . . yes
C1 Fe1 C2 40.37(16) . . . yes
C1 Fe1 C3 67.53(17) . . . yes
C1 Fe1 C4 66.47(17) . . . yes
C1 Fe1 C5 40.09(17) . . . yes
C2 Fe1 C3 40.18(17) . . . yes
C2 Fe1 C4 66.58(17) . . . yes
C2 Fe1 C5 67.00(17) . . . yes
C3 Fe1 C4 39.57(16) . . . yes
C3 Fe1 C5 66.43(17) . . . yes
C4 Fe1 C5 38.72(16) . . . yes
Se2 Fe2 Se3 96.42(3) . . . yes
Se2 Fe2 Se4 98.51(3) . . . yes
Se2 Fe2 C56 146.14(12) . . . yes
Se2 Fe2 C57 107.41(12) . . . yes
Se2 Fe2 C58 90.32(12) . . . yes
Se2 Fe2 C59 112.22(12) . . . yes
Se2 Fe2 C60 152.06(13) . . . yes
Se3 Fe2 Se4 57.93(2) . . . yes
Se3 Fe2 C56 116.44(12) . . . yes
Se3 Fe2 C57 155.43(12) . . . yes
Se3 Fe2 C58 147.93(12) . . . yes
Se3 Fe2 C59 108.91(12) . . . yes
Se3 Fe2 C60 95.20(12) . . . yes
Se4 Fe2 C56 92.67(13) . . . yes
Se4 Fe2 C57 111.23(13) . . . yes
Se4 Fe2 C58 151.67(12) . . . yes
Se4 Fe2 C59 148.26(13) . . . yes
Se4 Fe2 C60 109.19(13) . . . yes
C56 Fe2 C57 39.15(17) . . . yes
C56 Fe2 C58 66.54(17) . . . yes
C56 Fe2 C59 66.30(17) . . . yes
C56 Fe2 C60 38.69(15) . . . yes
C57 Fe2 C58 40.63(17) . . . yes
C57 Fe2 C59 67.82(17) . . . yes
C57 Fe2 C60 66.29(16) . . . yes
C58 Fe2 C59 40.59(17) . . . yes
C58 Fe2 C60 67.00(17) . . . yes
C59 Fe2 C60 39.84(17) . . . yes
Se5 Fe3 Se7 99.28(3) . . . yes
Se5 Fe3 Se8 95.96(3) . . . yes
Se5 Fe3 C111 118.48(12) . . . yes
Se5 Fe3 C112 157.96(12) . . . yes
Se5 Fe3 C113 139.40(13) . . . yes
Se5 Fe3 C114 102.12(12) . . . yes
Se5 Fe3 C115 91.68(12) . . . yes
Se7 Fe3 Se8 57.71(2) . . . yes
Se7 Fe3 C111 141.13(12) . . . yes
Se7 Fe3 C112 102.70(12) . . . yes
Se7 Fe3 C113 91.02(12) . . . yes
Se7 Fe3 C114 115.50(12) . . . yes
Se7 Fe3 C115 155.48(13) . . . yes
Se8 Fe3 C111 106.40(13) . . . yes
Se8 Fe3 C112 97.03(13) . . . yes
Se8 Fe3 C113 122.17(13) . . . yes
Se8 Fe3 C114 161.67(12) . . . yes
Se8 Fe3 C115 143.08(13) . . . yes
C111 Fe3 C112 40.30(16) . . . yes
C111 Fe3 C113 66.85(16) . . . yes
C111 Fe3 C114 67.45(18) . . . yes
C111 Fe3 C115 40.28(17) . . . yes
C112 Fe3 C113 39.31(17) . . . yes
C112 Fe3 C114 66.84(17) . . . yes
C112 Fe3 C115 67.42(17) . . . yes
C113 Fe3 C114 39.59(17) . . . yes
C113 Fe3 C115 66.92(16) . . . yes
C114 Fe3 C115 40.24(17) . . . yes
Se6 Fe4 Se7 97.98(3) . . . yes
Se6 Fe4 Se8 96.91(3) . . . yes
Se6 Fe4 C166 158.04(12) . . . yes
Se6 Fe4 C167 136.33(12) . . . yes
Se6 Fe4 C168 100.23(12) . . . yes
Se6 Fe4 C169 91.44(12) . . . yes
Se6 Fe4 C170 120.30(12) . . . yes
Se7 Fe4 Se8 58.01(2) . . . yes
Se7 Fe4 C166 95.71(12) . . . yes
Se7 Fe4 C167 124.22(11) . . . yes
Se7 Fe4 C168 161.60(12) . . . yes
Se7 Fe4 C169 136.75(12) . . . yes
Se7 Fe4 C170 101.13(12) . . . yes
Se8 Fe4 C166 104.91(11) . . . yes
Se8 Fe4 C167 96.64(11) . . . yes
Se8 Fe4 C168 121.78(12) . . . yes
Se8 Fe4 C169 161.80(13) . . . yes
Se8 Fe4 C170 140.59(12) . . . yes
C166 Fe4 C167 39.19(17) . . . yes
C166 Fe4 C168 66.13(16) . . . yes
C166 Fe4 C169 66.93(16) . . . yes
C166 Fe4 C170 39.55(17) . . . yes
C167 Fe4 C168 38.87(16) . . . yes
C167 Fe4 C169 66.54(17) . . . yes
C167 Fe4 C170 66.24(17) . . . yes
C168 Fe4 C169 40.39(17) . . . yes
C168 Fe4 C170 67.16(17) . . . yes
C169 Fe4 C170 40.35(16) . . . yes
Fe1 C1 C2 69.7(3) . . . yes
Fe1 C1 C5 71.8(3) . . . yes
Fe1 C1 C6 131.0(4) . . . yes
C2 C1 C5 107.6(4) . . . no
C2 C1 C6 126.8(4) . . . no
C5 C1 C6 125.0(4) . . . no
Fe1 C2 C1 70.0(3) . . . yes
Fe1 C2 C3 70.8(3) . . . yes
Fe1 C2 C16 131.4(4) . . . yes
C1 C2 C3 108.1(4) . . . no
C1 C2 C16 124.7(4) . . . no
C3 C2 C16 126.7(4) . . . no
Fe1 C3 C2 69.1(2) . . . yes
Fe1 C3 C4 71.8(3) . . . yes
Fe1 C3 C26 130.1(3) . . . yes
C2 C3 C4 107.6(4) . . . no
C2 C3 C26 126.0(4) . . . no
C4 C3 C26 126.1(4) . . . no
Fe1 C4 C3 68.6(3) . . . yes
Fe1 C4 C5 70.2(3) . . . yes
Fe1 C4 C36 130.0(3) . . . yes
C3 C4 C5 108.7(4) . . . no
C3 C4 C36 126.0(4) . . . no
C5 C4 C36 125.3(4) . . . no
Fe1 C5 C1 68.2(3) . . . yes
Fe1 C5 C4 71.1(3) . . . yes
Fe1 C5 C46 131.1(3) . . . yes
C1 C5 C4 108.1(4) . . . no
C1 C5 C46 123.7(4) . . . no
C4 C5 C46 127.9(4) . . . no
C1 C6 C7 122.9(4) . . . no
C1 C6 C8 119.5(5) . . . no
C7 C6 C8 117.5(5) . . . no
C6 C7 C9 121.4(6) . . . no
C6 C8 C10 120.7(6) . . . no
C7 C9 C11 121.8(7) . . . no
C8 C10 C11 121.6(6) . . . no
C10B C10A C107 112.7(14) . . . no
C10A C10B C10C 108.1(16) . . . no
C9 C11 C10 116.9(6) . . . no
C9 C11 C12 121.2(7) . . . no
C10 C11 C12 121.8(7) . . . no
C11 C12 C13 113.9(9) . . . no
C12D C12C C122 111.8(13) . . . no
C122 C12C C123 77.7(19) . . . no
C12C C12D C124 104.7(18) . . . no
C12C C12D C125 145.5(19) . . . no
C123 C12D C124 75.8(19) . . . no
C123 C12D C125 125(2) . . . no
C124 C12D C125 59.6(13) . . . no
C12 C13 C14 110.3(9) . . . no
C13B C13A C132 119.0(9) . . . no
C13A C13B C13C 116.9(11) . . . no
C13 C14 C15 113.5(11) . . . no
C2 C16 C17 122.3(5) . . . no
C2 C16 C18 119.6(5) . . . no
C17 C16 C18 117.9(5) . . . no
C16 C17 C19 120.5(6) . . . no
C16 C18 C20 120.9(6) . . . no
C18Y C18X C187 104.7(13) . . . no
C18X C18Y C18Z 114.7(16) . . . no
C17 C19 C21 121.1(6) . . . no
C18 C20 C21 121.7(6) . . . no
C19 C21 C22 121.5(6) . . . no
C19 C21 C20 117.9(6) . . . no
C20 C21 C22 120.6(6) . . . no
C21 C22 C23 114.4(7) . . . no
C22 C23 C24 113.3(6) . . . no
C23 C24 C25 115.6(6) . . . no
C3 C26 C28 120.5(4) . . . no
C27 C26 C28 117.7(4) . . . no
C3 C26 C27 121.7(4) . . . no
C26 C27 C29 120.8(6) . . . no
C26 C28 C30 121.2(5) . . . no
C27 C29 C31 121.4(6) . . . no
C28 C30 C31 121.5(6) . . . no
C30 C31 C32 123.5(6) . . . no
C29 C31 C32 119.2(5) . . . no
C29 C31 C30 117.3(5) . . . no
C31 C32 C33 110.5(5) . . . no
C32 C33 C34 112.1(7) . . . no
C33 C34 C35 107.2(8) . . . no
C4 C36 C37 122.6(4) . . . no
C37 C36 C38 118.6(4) . . . no
C4 C36 C38 118.8(4) . . . no
C36 C37 C39 120.5(4) . . . no
C36 C38 C40 120.4(4) . . . no
C37 C39 C41 121.4(5) . . . no
C38 C40 C41 121.4(5) . . . no
C39 C41 C40 117.7(5) . . . no
C40 C41 C42 122.5(6) . . . no
C39 C41 C42 119.9(5) . . . no
C41 C42 C43 114.7(5) . . . no
C42 C43 C44 115.6(6) . . . no
C43 C44 C45 114.8(7) . . . no
C5 C46 C48 119.6(4) . . . no
C5 C46 C47 123.3(4) . . . no
C47 C46 C48 117.1(4) . . . no
C46 C47 C49 120.3(4) . . . no
C46 C48 C50 121.9(5) . . . no
C47 C49 C51 122.4(4) . . . no
C48 C50 C51 120.9(5) . . . no
C49 C51 C52 122.6(5) . . . no
C49 C51 C50 117.4(4) . . . no
C50 C51 C52 120.0(5) . . . no
C51 C52 C53 112.6(6) . . . no
C52 C53 C54 116.9(8) . . . no
C53 C54 C55 112.0(8) . . . no
Fe2 C56 C61 131.9(3) . . . yes
C57 C56 C60 108.7(4) . . . no
Fe2 C56 C60 70.4(2) . . . yes
C60 C56 C61 126.1(4) . . . no
C57 C56 C61 125.1(4) . . . no
Fe2 C56 C57 67.6(2) . . . yes
Fe2 C57 C56 73.3(2) . . . yes
C56 C57 C58 108.2(4) . . . no
C56 C57 C71 125.4(4) . . . no
C58 C57 C71 125.9(4) . . . no
Fe2 C57 C71 129.4(3) . . . yes
Fe2 C57 C58 69.1(2) . . . yes
Fe2 C58 C59 69.5(3) . . . yes
Fe2 C58 C57 70.3(3) . . . yes
C57 C58 C81 125.5(4) . . . no
C59 C58 C81 126.8(4) . . . no
C57 C58 C59 107.2(4) . . . no
Fe2 C58 C81 131.9(3) . . . yes
Fe2 C59 C60 73.5(3) . . . yes
Fe2 C59 C58 70.0(2) . . . yes
C58 C59 C91 126.5(4) . . . no
Fe2 C59 C91 129.1(3) . . . yes
C58 C59 C60 108.6(4) . . . no
C60 C59 C91 124.5(4) . . . no
Fe2 C60 C59 66.7(2) . . . yes
Fe2 C60 C101 134.1(3) . . . yes
C56 C60 C101 126.4(4) . . . no
C59 C60 C101 125.8(4) . . . no
C56 C60 C59 107.3(4) . . . no
Fe2 C60 C56 70.9(2) . . . yes
C62 C61 C63 117.9(4) . . . no
C56 C61 C63 122.6(4) . . . no
C56 C61 C62 119.4(4) . . . no
C61 C62 C64 121.3(6) . . . no
C61 C63 C65 120.0(5) . . . no
C62 C64 C66 121.3(5) . . . no
C63 C65 C66 122.5(6) . . . no
C64 C66 C65 117.0(5) . . . no
C65 C66 C67 128.1(7) . . . no
C65 C66 C67B 102.3(9) . . . no
C64 C66 C67 114.9(6) . . . no
C64 C66 C67B 140.1(9) . . . no
C66 C67 C68 112.5(8) . . . no
C66 C67B C68B 105.2(15) . . . no
C67 C68 C69 113.5(10) . . . no
C67B C68B C69B 105.6(17) . . . no
C68 C69 C70 112.7(13) . . . no
C68B C69B C70B 113.6(19) . . . no
C69B C70B C134 157(2) . . . no
C72 C71 C73 117.9(4) . . . no
C57 C71 C73 123.7(4) . . . no
C57 C71 C72 118.3(4) . . . no
C71 C72 C74 120.1(4) . . . no
C71 C73 C75 121.4(4) . . . no
C72 C74 C76 121.7(4) . . . no
C73 C75 C76 121.3(5) . . . no
C74 C76 C75 117.7(5) . . . no
C75 C76 C77 120.4(5) . . . no
C74 C76 C77 121.9(5) . . . no
C76 C77 C78 114.8(5) . . . no
C77 C78 C79 113.6(6) . . . no
C78 C79 C80 114.1(6) . . . no
C58 C81 C83 124.1(4) . . . no
C58 C81 C82 118.6(4) . . . no
C82 C81 C83 117.2(4) . . . no
C81 C82 C84 121.2(4) . . . no
C81 C83 C85 121.3(4) . . . no
C82 C84 C86 121.7(4) . . . no
C83 C85 C86 121.0(4) . . . no
C84 C86 C85 117.6(5) . . . no
C84 C86 C87 121.2(5) . . . no
C85 C86 C87 121.2(5) . . . no
C86 C87 C88 115.4(7) . . . no
C87 C88 C89 124.1(13) . . . no
C87 C88 C89B 101.3(18) . . . no
C88 C89 C90 134(2) . . . no
C88 C89B C90B 117(3) . . . no
C59 C91 C92 122.2(5) . . . no
C59 C91 C93 119.5(4) . . . no
C92 C91 C93 118.1(5) . . . no
C91 C92 C94 121.5(6) . . . no
C91 C93 C95 120.1(5) . . . no
C92 C94 C96 120.9(6) . . . no
C93 C95 C96 122.3(6) . . . no
C94 C96 C97 120.0(6) . . . no
C95 C96 C97 122.9(6) . . . no
C94 C96 C95 117.1(6) . . . no
C96 C97 C98 115.4(6) . . . no
C97 C98 C99 108.1(8) . . . no
C98 C99 C100 113.3(12) . . . no
C102 C101 C103 117.6(4) . . . no
C60 C101 C103 118.9(4) . . . no
C60 C101 C102 123.4(4) . . . no
C101 C102 C104 120.2(5) . . . no
C101 C103 C105 121.2(5) . . . no
C102 C104 C106 122.9(6) . . . no
C103 C105 C106 121.4(6) . . . no
C104 C106 C105 116.8(6) . . . no
C104 C106 C107 121.7(7) . . . no
C105 C106 C107 121.5(6) . . . no
C106 C107 C108 117.8(8) . . . no
C10A C107 C106 113.4(9) . . . no
C10A C107 C108 89.7(9) . . . no
C6 C7 H7 119.00 . . . no
C9 C7 H7 119.00 . . . no
C10 C8 H8 120.00 . . . no
C6 C8 H8 120.00 . . . no
C107 C108 C109 117.4(12) . . . no
C11 C9 H9 119.00 . . . no
C7 C9 H9 119.00 . . . no
C108 C109 C110 113.0(15) . . . no
C11 C10 H10 119.00 . . . no
C8 C10 H10 119.00 . . . no
C107 C10A H10I 109.00 . . . no
C107 C10A H10H 109.00 . . . no
C10B C10A H10K 122.00 . . . no
H10H C10A H10K 122.00 . . . no
C10B C10A H10I 109.00 . . . no
H10H C10A H10I 108.00 . . . no
C10B C10A H10H 109.00 . . . no
H10I C10A H10K 81.00 . . . no
C10A C10B H10O 110.00 . . . no
H10J C10B H10O 108.00 . . . no
C10A C10B H10G 119.00 . . . no
C10C C10B H10G 131.00 . . . no
H10G C10B H10O 65.00 . . . no
C10C C10B H10J 110.00 . . . no
C10A C10B H10J 110.00 . . . no
C10C C10B H10O 110.00 . . . no
H10P C10C H10Q 109.00 . . . no
C10B C10C H10R 110.00 . . . no
C10B C10C H10P 110.00 . . . no
H10P C10C H10R 109.00 . . . no
C10B C10C H10Q 109.00 . . . no
H10Q C10C H10R 110.00 . . . no
Fe3 C111 C116 131.7(3) . . . yes
Fe3 C111 C112 71.9(2) . . . yes
Fe3 C111 C115 70.3(2) . . . yes
C112 C111 C116 126.1(4) . . . no
C115 C111 C116 124.5(4) . . . no
C112 C111 C115 108.6(4) . . . no
Fe3 C112 C113 70.3(2) . . . yes
Fe3 C112 C126 131.9(3) . . . yes
C111 C112 C113 106.9(4) . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C111 C112 C126 125.4(4) . . . no
Fe3 C112 C111 67.8(2) . . . yes
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C113 C112 C126 127.3(4) . . . no
C122 C12C H12D 106.00 . . . no
C122 C12C H12H 109.00 . . . no
C123 C12C H12C 68.00 . . . no
C122 C12C H12G 109.00 . . . no
C12D C12C H12G 109.00 . . . no
C12D C12C H12H 109.00 . . . no
C122 C12C H12C 114.00 . . . no
H12C C12C H12D 105.00 . . . no
H12C C12C H12G 131.00 . . . no
H12C C12C H12H 79.00 . . . no
C123 C12C H12D 62.00 . . . no
C123 C12C H12G 100.00 . . . no
C123 C12C H12H 146.00 . . . no
H12D C12C H12H 139.00 . . . no
C12D C12C H12D 75.00 . . . no
H12G C12C H12H 108.00 . . . no
C124 C12D H12C 128.00 . . . no
C124 C12D H12J 68.00 . . . no
C125 C12D H12C 170.00 . . . no
C124 C12D H12I 155.00 . . . no
C123 C12D H12I 129.00 . . . no
C123 C12D H12J 89.00 . . . no
C123 C12D H12C 57.00 . . . no
H12I C12D H12J 104.00 . . . no
C125 C12D H12J 101.00 . . . no
H12C C12D H12J 89.00 . . . no
C125 C12D H12I 101.00 . . . no
C12C C12D H12J 100.00 . . . no
H12C C12D H12I 74.00 . . . no
C12C C12D H12I 100.00 . . . no
C114 C113 C136 124.2(4) . . . no
C112 C113 C114 109.2(4) . . . no
C112 C113 C136 126.3(4) . . . no
C12 C13 H13A 110.00 . . . no
Fe3 C113 C136 130.9(3) . . . yes
Fe3 C113 C112 70.4(2) . . . yes
Fe3 C113 C114 69.8(2) . . . yes
C14 C13 H13A 110.00 . . . no
C14 C13 H13B 110.00 . . . no
C12 C13 H13B 110.00 . . . no
H13A C13 H13B 108.00 . . . no
H13J C13A H13O 107.00 . . . no
C132 C13A H13O 108.00 . . . no
C13B C13A H13J 108.00 . . . no
C13B C13A H13O 108.00 . . . no
C132 C13A H13J 108.00 . . . no
C13C C13B H13P 108.00 . . . no
C13A C13B H13P 108.00 . . . no
C13A C13B H13Q 108.00 . . . no
C13C C13B H13Q 108.00 . . . no
H13P C13B H13Q 107.00 . . . no
C13B C13C H13R 109.00 . . . no
C13B C13C H13S 110.00 . . . no
C13B C13C H13T 109.00 . . . no
H13R C13C H13S 110.00 . . . no
H13R C13C H13T 109.00 . . . no
H13S C13C H13T 109.00 . . . no
C15 C14 H14B 109.00 . . . no
Fe3 C114 C113 70.6(3) . . . yes
C15 C14 H14A 109.00 . . . no
C113 C114 C146 124.7(4) . . . no
C115 C114 C146 127.4(4) . . . no
H14A C14 H14B 108.00 . . . no
C113 C114 C115 107.4(4) . . . no
Fe3 C114 C115 68.8(3) . . . yes
Fe3 C114 C146 132.7(3) . . . yes
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C14 C15 H15A 109.00 . . . no
H15A C15 H15C 110.00 . . . no
Fe3 C115 C111 69.4(2) . . . yes
Fe3 C115 C114 71.0(2) . . . yes
Fe3 C115 C156 130.9(3) . . . yes
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
C114 C115 C156 127.6(4) . . . no
C111 C115 C114 107.9(4) . . . no
H15B C15 H15C 109.00 . . . no
C111 C115 C156 124.1(4) . . . no
C111 C116 C118 119.1(5) . . . no
C117 C116 C118 117.8(4) . . . no
C111 C116 C117 123.0(4) . . . no
C16 C17 H17 120.00 . . . no
C19 C17 H17 120.00 . . . no
C116 C117 C119 120.4(5) . . . no
C116 C118 C120 121.0(6) . . . no
C16 C18 H18 120.00 . . . no
C20 C18 H18 120.00 . . . no
H18H C18X H18I 109.00 . . . no
C187 C18X H18I 111.00 . . . no
C18Y C18X H18H 111.00 . . . no
C187 C18X H18H 111.00 . . . no
C18Y C18X H18I 111.00 . . . no
C18X C18Y H18O 109.00 . . . no
C18Z C18Y H18O 109.00 . . . no
C18X C18Y H18J 108.00 . . . no
H18J C18Y H18O 108.00 . . . no
C18Z C18Y H18J 109.00 . . . no
C18Y C18Z H18R 110.00 . . . no
H18P C18Z H18Q 109.00 . . . no
H18Q C18Z H18R 110.00 . . . no
C18Y C18Z H18Q 110.00 . . . no
H18P C18Z H18R 109.00 . . . no
C18Y C18Z H18P 109.00 . . . no
C117 C119 C121 121.9(6) . . . no
C21 C19 H19 119.00 . . . no
C17 C19 H19 119.00 . . . no
C18 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C118 C120 C121 121.1(5) . . . no
C119 C121 C122 121.9(7) . . . no
C120 C121 C122 120.3(6) . . . no
C119 C121 C120 117.8(5) . . . no
C23 C22 H22A 109.00 . . . no
C12C C122 C121 117.1(11) . . . no
C21 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C23 C22 H22B 109.00 . . . no
C21 C22 H22A 109.00 . . . no
C121 C122 C123 109.7(10) . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C12C C123 C12D 109(3) . . . no
C12D C123 C124 59.6(16) . . . no
C12D C123 C122 146(2) . . . no
H23A C23 H23B 108.00 . . . no
C12C C123 C122 72.4(17) . . . no
C12C C123 C124 169(3) . . . no
C24 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C122 C123 C124 117.2(15) . . . no
C25 C24 H24B 108.00 . . . no
C123 C124 C125 106.3(16) . . . no
C25 C24 H24A 108.00 . . . no
H24A C24 H24B 107.00 . . . no
C12D C124 C125 68.0(14) . . . no
C23 C24 H24B 108.00 . . . no
C23 C24 H24A 108.00 . . . no
C12D C125 C124 52.4(13) . . . no
C24 C25 H25A 110.00 . . . no
H25A C25 H25C 109.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25B 110.00 . . . no
H25B C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
C112 C126 C127 122.7(4) . . . no
C112 C126 C128 119.6(4) . . . no
C127 C126 C128 117.6(4) . . . no
C126 C127 C129 120.3(4) . . . no
C29 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
C26 C28 H28 119.00 . . . no
C126 C128 C130 121.7(5) . . . no
C30 C28 H28 119.00 . . . no
C127 C129 C131 122.3(5) . . . no
C31 C29 H29 119.00 . . . no
C27 C29 H29 119.00 . . . no
C28 C30 H30 119.00 . . . no
C128 C130 C131 121.8(5) . . . no
C31 C30 H30 119.00 . . . no
C130 C131 C132 121.6(5) . . . no
C129 C131 C130 116.3(5) . . . no
C129 C131 C132 122.1(6) . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 110.00 . . . no
H32A C32 H32B 108.00 . . . no
C13A C132 C131 113.9(8) . . . no
C131 C132 C133 105.5(10) . . . no
C31 C32 H32B 110.00 . . . no
C31 C32 H32A 110.00 . . . no
C32 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
C32 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C132 C133 C134 116(2) . . . no
C34 C33 H33A 109.00 . . . no
C133 C134 C135 109(2) . . . no
C70B C134 C135 68.3(19) . . . no
C33 C34 H34A 110.00 . . . no
C33 C34 H34B 110.00 . . . no
C35 C34 H34A 110.00 . . . no
C35 C34 H34B 110.00 . . . no
H34A C34 H34B 109.00 . . . no
C70B C134 C133 96(2) . . . no
C34 C35 H35A 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C34 C35 H35C 110.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C35 H35B 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C113 C136 C138 119.1(4) . . . no
C113 C136 C137 122.6(4) . . . no
C137 C136 C138 118.0(4) . . . no
C36 C37 H37 120.00 . . . no
C39 C37 H37 120.00 . . . no
C136 C137 C139 120.7(4) . . . no
C36 C38 H38 120.00 . . . no
C40 C38 H38 120.00 . . . no
C136 C138 C140 120.8(4) . . . no
C137 C139 C141 121.4(4) . . . no
C41 C39 H39 119.00 . . . no
C37 C39 H39 119.00 . . . no
C138 C140 C141 121.0(4) . . . no
C38 C40 H40 119.00 . . . no
C41 C40 H40 119.00 . . . no
C140 C141 C142 122.0(5) . . . no
C139 C141 C140 118.2(4) . . . no
C139 C141 C142 119.8(5) . . . no
H42A C42 H42B 108.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
C43 C42 H42B 109.00 . . . no
C141 C142 C143 116.2(5) . . . no
C142 C143 C144 113.7(5) . . . no
C44 C43 H43A 108.00 . . . no
C44 C43 H43B 108.00 . . . no
C42 C43 H43B 108.00 . . . no
C42 C43 H43A 108.00 . . . no
H43A C43 H43B 107.00 . . . no
C45 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C143 C144 C145 111.3(5) . . . no
C43 C44 H44A 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C45 C44 H44B 109.00 . . . no
H45A C45 H45C 110.00 . . . no
C44 C45 H45A 110.00 . . . no
H45B C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45C 110.00 . . . no
C147 C146 C148 117.7(4) . . . no
C114 C146 C148 123.3(4) . . . no
C114 C146 C147 118.9(4) . . . no
C46 C47 H47 120.00 . . . no
C49 C47 H47 120.00 . . . no
C146 C147 C149 121.6(5) . . . no
C146 C148 C150 120.3(4) . . . no
C50 C48 H48 119.00 . . . no
C46 C48 H48 119.00 . . . no
C147 C149 C151 121.0(5) . . . no
C47 C49 H49 119.00 . . . no
C51 C49 H49 119.00 . . . no
C148 C150 C151 121.7(5) . . . no
C51 C50 H50 120.00 . . . no
C48 C50 H50 120.00 . . . no
C149 C151 C152 118.9(6) . . . no
C149 C151 C150 117.8(6) . . . no
C150 C151 C152 123.4(6) . . . no
H52A C52 H52B 108.00 . . . no
C53 C52 H52A 109.00 . . . no
C53 C52 H52B 109.00 . . . no
C151 C152 C153 114.7(6) . . . no
C51 C52 H52B 109.00 . . . no
C51 C52 H52A 109.00 . . . no
C54 C53 H53A 108.00 . . . no
C52 C53 H53A 108.00 . . . no
C52 C53 H53B 108.00 . . . no
C54 C53 H53B 108.00 . . . no
C152 C153 C154 112.0(6) . . . no
H53A C53 H53B 107.00 . . . no
H54A C54 H54B 108.00 . . . no
C53 C54 H54B 109.00 . . . no
C55 C54 H54B 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C55 C54 H54A 109.00 . . . no
C153 C154 C155 111.9(6) . . . no
C54 C55 H55A 109.00 . . . no
H55B C55 H55C 110.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
C157 C156 C158 117.1(4) . . . no
C115 C156 C158 122.5(5) . . . no
C115 C156 C157 120.1(4) . . . no
C156 C157 C159 120.9(5) . . . no
C156 C158 C160 122.0(6) . . . no
C157 C159 C161 120.9(6) . . . no
C158 C160 C161 120.9(5) . . . no
C160 C161 C162 120.8(6) . . . no
C159 C161 C160 118.2(5) . . . no
C159 C161 C162 121.0(6) . . . no
C161 C162 C163 113.0(5) . . . no
C61 C62 H62 119.00 . . . no
C64 C62 H62 119.00 . . . no
C162 C163 C164 116.5(7) . . . no
C65 C63 H63 120.00 . . . no
C61 C63 H63 120.00 . . . no
C62 C64 H64 119.00 . . . no
C66 C64 H64 119.00 . . . no
C163 C164 C165 112.7(7) . . . no
C66 C65 H65 119.00 . . . no
C63 C65 H65 119.00 . . . no
Fe4 C166 C170 68.6(2) . . . yes
Fe4 C166 C171 134.3(3) . . . yes
C170 C166 C171 127.8(4) . . . no
C167 C166 C171 123.4(4) . . . no
Fe4 C166 C167 71.1(2) . . . yes
C167 C166 C170 107.9(4) . . . no
Fe4 C167 C166 69.7(3) . . . yes
Fe4 C167 C168 69.2(3) . . . yes
C168 C167 C181 124.4(4) . . . no
Fe4 C167 C181 133.1(3) . . . yes
H67A C67 H67B 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C166 C167 C168 108.4(4) . . . no
C166 C167 C181 126.8(4) . . . no
C68 C67 H67B 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C68B C67B H67C 111.00 . . . no
C66 C67B H67D 111.00 . . . no
C66 C67B H67C 111.00 . . . no
C68B C67B H67D 111.00 . . . no
H67C C67B H67D 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C67 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C69 C68 H68B 109.00 . . . no
C167 C168 C169 108.4(4) . . . no
C167 C168 C191 124.1(4) . . . no
C169 C168 C191 126.4(4) . . . no
Fe4 C168 C191 134.0(3) . . . yes
Fe4 C168 C167 72.0(3) . . . yes
Fe4 C168 C169 69.1(3) . . . yes
C69B C68B H68D 111.00 . . . no
C67B C68B H68C 111.00 . . . no
C67B C68B H68D 111.00 . . . no
C69B C68B H68C 111.00 . . . no
H68C C68B H68D 109.00 . . . no
Fe4 C169 C170 69.7(2) . . . yes
Fe4 C169 C201 128.7(3) . . . yes
Fe4 C169 C168 70.5(2) . . . yes
C168 C169 C201 126.8(4) . . . no
C170 C169 C201 126.2(4) . . . no
C168 C169 C170 106.8(4) . . . no
C68 C69 H69B 109.00 . . . no
C70 C69 H69A 109.00 . . . no
C70 C69 H69B 109.00 . . . no
H69A C69 H69B 108.00 . . . no
C68 C69 H69A 109.00 . . . no
H69C C69B H69D 108.00 . . . no
C68B C69B H69D 109.00 . . . no
C68B C69B H69C 109.00 . . . no
C70B C69B H69C 109.00 . . . no
C70B C69B H69D 109.00 . . . no
C69 C70 H70B 109.00 . . . no
C69 C70 H70A 110.00 . . . no
H70B C70 H70C 123.00 . . 2_564 no
Fe4 C170 C166 71.8(2) . . . yes
Fe4 C170 C169 70.0(2) . . . yes
Fe4 C170 C211 131.8(3) . . . yes
C166 C170 C169 108.5(4) . . . no
C166 C170 C211 125.4(4) . . . no
C169 C170 C211 125.4(4) . . . no
H70A C70 H70B 109.00 . . . no
H70A C70 H70C 109.00 . . . no
H70A C70 H70C 69.00 . . 2_564 no
H70B C70 H70C 109.00 . . . no
C69 C70 H70C 109.00 . . . no
C69 C70 H70C 125.00 . . 2_564 no
H70D C70B H70E 109.00 . . . no
C134 C70B H70F 86.00 . . . no
H13F C70B H70D 47.00 . . . no
H13F C70B H70E 66.00 . . . no
H13F C70B H70F 107.00 . . . no
C69B C70B H70F 110.00 . . . no
C134 C70B H70D 79.00 . . . no
C134 C70B H70E 48.00 . . . no
H70E C70B H70F 109.00 . . . no
C69B C70B H70E 110.00 . . . no
H70D C70B H70F 109.00 . . . no
C69B C70B H70D 110.00 . . . no
C69B C70B H13F 142.00 . . . no
C172 C171 C173 118.1(4) . . . no
C166 C171 C172 117.8(4) . . . no
C166 C171 C173 123.4(4) . . . no
C74 C72 H72 120.00 . . . no
C171 C172 C174 119.7(4) . . . no
C71 C72 H72 120.00 . . . no
C171 C173 C175 121.5(4) . . . no
C71 C73 H73 119.00 . . . no
C75 C73 H73 119.00 . . . no
C172 C174 C176 122.2(4) . . . no
C72 C74 H74 119.00 . . . no
C76 C74 H74 119.00 . . . no
C73 C75 H75 119.00 . . . no
C173 C175 C176 121.0(4) . . . no
C76 C75 H75 119.00 . . . no
C174 C176 C175 117.3(4) . . . no
C174 C176 C177 120.4(5) . . . no
C175 C176 C177 122.2(4) . . . no
H77A C77 H77B 108.00 . . . no
C78 C77 H77B 108.00 . . . no
C176 C177 C178 114.9(5) . . . no
C78 C77 H77A 109.00 . . . no
C76 C77 H77B 109.00 . . . no
C76 C77 H77A 109.00 . . . no
H78A C78 H78B 108.00 . . . no
C177 C178 C179 113.6(6) . . . no
C79 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C77 C78 H78A 109.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C80 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
C178 C179 C180 113.7(6) . . . no
C80 C79 H79A 109.00 . . . no
C79 C80 H80B 110.00 . . . no
C79 C80 H80A 110.00 . . . no
H80A C80 H80C 109.00 . . . no
C79 C80 H80C 109.00 . . . no
H80A C80 H80B 109.00 . . . no
H80B C80 H80C 109.00 . . . no
C167 C181 C183 119.6(4) . . . no
C182 C181 C183 117.2(4) . . . no
C167 C181 C182 123.1(4) . . . no
C181 C182 C184 121.1(5) . . . no
C81 C82 H82 119.00 . . . no
C84 C82 H82 119.00 . . . no
C181 C183 C185 121.0(5) . . . no
C85 C83 H83 119.00 . . . no
C81 C83 H83 119.00 . . . no
C182 C184 C186 121.3(6) . . . no
C82 C84 H84 119.00 . . . no
C86 C84 H84 119.00 . . . no
C183 C185 C186 122.0(6) . . . no
C86 C85 H85 119.00 . . . no
C83 C85 H85 120.00 . . . no
C185 C186 C187 120.9(7) . . . no
C184 C186 C187 121.6(6) . . . no
C184 C186 C185 117.4(6) . . . no
C86 C87 H87B 108.00 . . . no
C18X C187 C186 127.3(11) . . . no
C86 C87 H87A 109.00 . . . no
C186 C187 C188 106.7(7) . . . no
C88 C87 H87A 108.00 . . . no
C88 C87 H87B 108.00 . . . no
H87A C87 H87B 107.00 . . . no
H88A C88 H88B 106.00 . . . no
C89 C88 H88B 106.00 . . . no
C89B C88 H88C 110.00 . . . no
C89B C88 H88D 117.00 . . . no
C187 C188 C189 115.2(9) . . . no
C87 C88 H88A 106.00 . . . no
C87 C88 H88B 106.00 . . . no
C87 C88 H88C 108.00 . . . no
C87 C88 H88D 111.00 . . . no
C89 C88 H88A 106.00 . . . no
H88C C88 H88D 108.00 . . . no
C188 C189 C190 114.3(12) . . . no
C88 C89 H89A 104.00 . . . no
C88 C89 H89B 104.00 . . . no
C90 C89 H89A 104.00 . . . no
C90 C89 H89B 104.00 . . . no
H89A C89 H89B 105.00 . . . no
H89C C89B H89D 107.00 . . . no
C90B C89B H89C 108.00 . . . no
C90B C89B H89D 108.00 . . . no
C88 C89B H89C 109.00 . . . no
C88 C89B H89D 108.00 . . . no
C89 C90 H90B 110.00 . . . no
C89 C90 H90A 110.00 . . . no
H90A C90 H90C 109.00 . . . no
C89 C90 H90C 109.00 . . . no
H90A C90 H90B 110.00 . . . no
H90B C90 H90C 109.00 . . . no
C89B C90B H90D 109.00 . . . no
C89B C90B H90E 110.00 . . . no
C89B C90B H90F 110.00 . . . no
H90D C90B H90E 110.00 . . . no
H90D C90B H90F 109.00 . . . no
H90E C90B H90F 110.00 . . . no
C168 C191 C192 117.5(4) . . . no
C168 C191 C193 125.0(4) . . . no
C192 C191 C193 117.5(4) . . . no
C191 C192 C194 121.6(4) . . . no
C91 C92 H92 119.00 . . . no
C94 C92 H92 119.00 . . . no
C191 C193 C195 120.6(4) . . . no
C91 C93 H93 120.00 . . . no
C95 C93 H93 120.00 . . . no
C96 C94 H94 120.00 . . . no
C192 C194 C196 120.9(4) . . . no
C92 C94 H94 119.00 . . . no
C96 C95 H95 119.00 . . . no
C193 C195 C196 122.2(4) . . . no
C93 C95 H95 119.00 . . . no
C194 C196 C197 122.7(4) . . . no
C194 C196 C195 117.2(4) . . . no
C195 C196 C197 120.1(4) . . . no
C98 C97 H97A 109.00 . . . no
C196 C197 C198 118.0(4) . . . no
C96 C97 H97A 108.00 . . . no
C98 C97 H97B 108.00 . . . no
H97A C97 H97B 107.00 . . . no
C96 C97 H97B 108.00 . . . no
C97 C98 H98A 110.00 . . . no
C197 C198 C199 113.1(5) . . . no
C97 C98 H98B 110.00 . . . no
C99 C98 H98A 110.00 . . . no
C99 C98 H98B 110.00 . . . no
H98A C98 H98B 108.00 . . . no
C98 C99 H99B 109.00 . . . no
C100 C99 H99A 109.00 . . . no
C198 C199 C200 114.7(5) . . . no
C98 C99 H99A 109.00 . . . no
H99A C99 H99B 108.00 . . . no
C100 C99 H99B 109.00 . . . no
H10A C100 H10B 109.00 . . . no
H10B C100 H10C 110.00 . . . no
C99 C100 H10A 109.00 . . . no
C99 C100 H10B 110.00 . . . no
C99 C100 H10C 109.00 . . . no
H10A C100 H10C 109.00 . . . no
C169 C201 C203 122.7(4) . . . no
C169 C201 C202 119.6(4) . . . no
C202 C201 C203 117.4(4) . . . no
C104 C102 H102 120.00 . . . no
C201 C202 C204 120.5(4) . . . no
C101 C102 H102 120.00 . . . no
C101 C103 H103 119.00 . . . no
C105 C103 H103 119.00 . . . no
C201 C203 C205 121.5(4) . . . no
C102 C104 H104 119.00 . . . no
C106 C104 H104 119.00 . . . no
C202 C204 C206 121.5(4) . . . no
C106 C105 H105 119.00 . . . no
C203 C205 C206 121.2(4) . . . no
C103 C105 H105 119.00 . . . no
C205 C206 C207 120.7(4) . . . no
C204 C206 C205 117.9(4) . . . no
C204 C206 C207 121.4(4) . . . no
C106 C107 H10L 108.00 . . . no
C106 C107 H10N 109.00 . . . no
C108 C107 H10N 116.00 . . . no
H10K C107 H10L 107.00 . . . no
H10K C107 H10M 127.00 . . . no
H10K C107 H10N 95.00 . . . no
C108 C107 H10K 108.00 . . . no
C108 C107 H10L 108.00 . . . no
C10A C107 H10L 120.00 . . . no
C10A C107 H10M 109.00 . . . no
C106 C107 H10M 109.00 . . . no
C106 C107 H10K 108.00 . . . no
C206 C207 C208 112.5(5) . . . no
H10M C107 H10N 108.00 . . . no
C10A C107 H10N 109.00 . . . no
H10L C107 H10M 97.00 . . . no
H10E C108 H10M 79.00 . . . no
H10D C108 H10E 107.00 . . . no
H10D C108 H10M 124.00 . . . no
C109 C108 H10E 108.00 . . . no
C109 C108 H10M 123.00 . . . no
C107 C108 H10D 108.00 . . . no
C107 C108 H10E 108.00 . . . no
C207 C208 C209 114.4(5) . . . no
C109 C108 H10D 108.00 . . . no
C208 C209 C210 113.7(6) . . . no
C108 C109 H10F 109.00 . . . no
C108 C109 H10G 109.00 . . . no
C110 C109 H10G 109.00 . . . no
H10F C109 H10G 108.00 . . . no
C110 C109 H10F 109.00 . . . no
C109 C110 H11C 110.00 . . . no
H11B C110 H11C 109.00 . . . no
C109 C110 H11A 110.00 . . . no
C109 C110 H11B 109.00 . . . no
H11A C110 H11C 109.00 . . . no
H11A C110 H11B 109.00 . . . no
C170 C211 C213 122.0(4) . . . no
C170 C211 C212 120.0(4) . . . no
C212 C211 C213 117.6(4) . . . no
C211 C212 C214 121.8(4) . . . no
C211 C213 C215 120.5(4) . . . no
C212 C214 C216 121.3(4) . . . no
C213 C215 C216 122.0(4) . . . no
C214 C216 C217 120.8(4) . . . no
C215 C216 C217 122.4(4) . . . no
C214 C216 C215 116.8(4) . . . no
C116 C117 H117 120.00 . . . no
C216 C217 C218 112.4(5) . . . no
C119 C117 H117 120.00 . . . no
C217 C218 C219 114.6(5) . . . no
C120 C118 H118 120.00 . . . no
C116 C118 H118 119.00 . . . no
C117 C119 H119 119.00 . . . no
C218 C219 C220 115.3(7) . . . no
C121 C119 H119 119.00 . . . no
C121 C120 H120 119.00 . . . no
C118 C120 H120 119.00 . . . no
C121 C122 H12N 108.00 . . . no
C123 C122 H12N 134.00 . . . no
H12K C122 H12L 108.00 . . . no
H12K C122 H12N 80.00 . . . no
C123 C122 H12K 110.00 . . . no
C123 C122 H12L 110.00 . . . no
C123 C122 H12M 85.00 . . . no
C12C C122 H12K 126.00 . . . no
C12C C122 H12L 80.00 . . . no
C12C C122 H12M 108.00 . . . no
C12C C122 H12N 108.00 . . . no
C121 C122 H12K 110.00 . . . no
C121 C122 H12L 110.00 . . . no
C121 C122 H12M 108.00 . . . no
H12L C122 H12M 131.00 . . . no
H12M C122 H12N 107.00 . . . no
C122 C123 H12G 89.00 . . . no
C124 C123 H12C 108.00 . . . no
C124 C123 H12D 108.00 . . . no
C124 C123 H12G 136.00 . . . no
C12D C123 H12G 116.00 . . . no
C122 C123 H12C 108.00 . . . no
C122 C123 H12D 108.00 . . . no
C12C C123 H12C 62.00 . . . no
C12C C123 H12D 72.00 . . . no
C12D C123 H12C 52.00 . . . no
C12D C123 H12D 104.00 . . . no
H12C C123 H12D 107.00 . . . no
H12C C123 H12G 94.00 . . . no
C125 C124 H12F 111.00 . . . no
C125 C124 H12J 91.00 . . . no
H12E C124 H12F 109.00 . . . no
C123 C124 H12J 61.00 . . . no
C123 C124 H12S 132.00 . . . no
C125 C124 H12E 110.00 . . . no
C12D C124 H12E 146.00 . . . no
C12D C124 H12F 103.00 . . . no
C12D C124 H12S 106.00 . . . no
C123 C124 H12E 110.00 . . . no
C123 C124 H12F 111.00 . . . no
H12E C124 H12J 158.00 . . . no
H12E C124 H12S 72.00 . . . no
H12F C124 H12J 61.00 . . . no
H12F C124 H12S 114.00 . . . no
H12J C124 H12S 129.00 . . . no
H12R C125 H12T 110.00 . . . no
H12S C125 H12T 110.00 . . . no
H12Q C125 H12R 57.00 . . . no
H12Q C125 H12S 161.00 . . . no
H12Q C125 H12T 89.00 . . . no
H12R C125 H12S 109.00 . . . no
C12D C125 H12O 153.00 . . . no
C12D C125 H12P 96.00 . . . no
C12D C125 H12Q 67.00 . . . no
C12D C125 H12R 112.00 . . . no
C12D C125 H12S 112.00 . . . no
C12D C125 H12T 104.00 . . . no
C124 C125 H12O 109.00 . . . no
C124 C125 H12P 109.00 . . . no
C124 C125 H12Q 109.00 . . . no
C124 C125 H12R 115.00 . . . no
C124 C125 H12S 62.00 . . . no
C124 C125 H12T 135.00 . . . no
H12O C125 H12P 110.00 . . . no
H12O C125 H12Q 110.00 . . . no
H12O C125 H12R 53.00 . . . no
H12O C125 H12S 63.00 . . . no
H12O C125 H12T 102.00 . . . no
H12P C125 H12Q 109.00 . . . no
H12P C125 H12R 135.00 . . . no
H12P C125 H12S 90.00 . . . no
C129 C127 H127 120.00 . . . no
C126 C127 H127 120.00 . . . no
C126 C128 H128 119.00 . . . no
C130 C128 H128 119.00 . . . no
C131 C129 H129 119.00 . . . no
C127 C129 H129 119.00 . . . no
C131 C130 H130 119.00 . . . no
C128 C130 H130 119.00 . . . no
H13K C132 H13N 62.00 . . . no
C131 C132 H13K 111.00 . . . no
C131 C132 H13L 111.00 . . . no
C131 C132 H13M 109.00 . . . no
C131 C132 H13N 108.00 . . . no
H13K C132 H13L 109.00 . . . no
H13K C132 H13M 47.00 . . . no
H13L C132 H13N 51.00 . . . no
H13M C132 H13N 108.00 . . . no
H13L C132 H13M 139.00 . . . no
C132 C133 H13C 108.00 . . . no
C132 C133 H13D 108.00 . . . no
H13C C133 H13D 107.00 . . . no
C134 C133 H13C 108.00 . . . no
C134 C133 H13D 108.00 . . . no
C70B C134 H13E 152.00 . . . no
C70B C134 H13F 52.00 . . . no
C133 C134 H13E 110.00 . . . no
C133 C134 H70E 120.00 . . . no
C135 C134 H13E 110.00 . . . no
C135 C134 H13F 110.00 . . . no
H13E C134 H13F 108.00 . . . no
H13E C134 H70E 128.00 . . . no
H13F C134 H70E 69.00 . . . no
C133 C134 H13F 110.00 . . . no
C134 C135 H13H 110.00 . . . no
C134 C135 H13I 110.00 . . . no
C134 C135 H70E 55.00 . . . no
H13G C135 H13H 109.00 . . . no
H13G C135 H13I 109.00 . . . no
H13G C135 H70E 85.00 . . . no
C134 C135 H13G 109.00 . . . no
H13I C135 H70E 163.00 . . . no
H13H C135 H70E 73.00 . . . no
H13H C135 H13I 110.00 . . . no
C136 C137 H137 120.00 . . . no
C139 C137 H137 120.00 . . . no
C140 C138 H138 119.00 . . . no
C136 C138 H138 120.00 . . . no
C137 C139 H139 119.00 . . . no
C141 C139 H139 119.00 . . . no
C138 C140 H140 120.00 . . . no
C141 C140 H140 119.00 . . . no
C143 C142 H14X 108.00 . . . no
H14X C142 H14Y 107.00 . . . no
C141 C142 H14Y 108.00 . . . no
C143 C142 H14Y 108.00 . . . no
C141 C142 H14X 108.00 . . . no
C142 C143 H14C 109.00 . . . no
C144 C143 H14D 109.00 . . . no
H14C C143 H14D 108.00 . . . no
C142 C143 H14D 109.00 . . . no
C144 C143 H14C 109.00 . . . no
C143 C144 H14E 109.00 . . . no
C145 C144 H14F 109.00 . . . no
C143 C144 H14F 109.00 . . . no
C145 C144 H14E 109.00 . . . no
H14E C144 H14F 108.00 . . . no
C144 C145 H14H 110.00 . . . no
C144 C145 H14I 109.00 . . . no
H14G C145 H14I 110.00 . . . no
H14H C145 H14I 109.00 . . . no
H14G C145 H14H 109.00 . . . no
C144 C145 H14G 109.00 . . . no
C149 C147 H147 119.00 . . . no
C146 C147 H147 119.00 . . . no
C146 C148 H148 120.00 . . . no
C150 C148 H148 120.00 . . . no
C151 C149 H149 120.00 . . . no
C147 C149 H149 119.00 . . . no
C148 C150 H150 119.00 . . . no
C151 C150 H150 119.00 . . . no
C151 C152 H15X 109.00 . . . no
H15X C152 H15Y 107.00 . . . no
C151 C152 H15Y 109.00 . . . no
C153 C152 H15X 109.00 . . . no
C153 C152 H15Y 108.00 . . . no
C152 C153 H15D 109.00 . . . no
C152 C153 H15Z 109.00 . . . no
C154 C153 H15D 109.00 . . . no
H15D C153 H15Z 108.00 . . . no
C154 C153 H15Z 109.00 . . . no
C153 C154 H15F 109.00 . . . no
C155 C154 H15E 109.00 . . . no
C153 C154 H15E 109.00 . . . no
H15E C154 H15F 108.00 . . . no
C155 C154 H15F 109.00 . . . no
C154 C155 H15G 110.00 . . . no
C154 C155 H15I 110.00 . . . no
H15G C155 H15H 109.00 . . . no
H15G C155 H15I 109.00 . . . no
H15H C155 H15I 109.00 . . . no
C154 C155 H15H 109.00 . . . no
C156 C157 H157 120.00 . . . no
C159 C157 H157 120.00 . . . no
C160 C158 H158 119.00 . . . no
C156 C158 H158 119.00 . . . no
C161 C159 H159 120.00 . . . no
C157 C159 H159 119.00 . . . no
C158 C160 H160 119.00 . . . no
C161 C160 H160 120.00 . . . no
C163 C162 H16A 109.00 . . . no
C163 C162 H16B 109.00 . . . no
H16A C162 H16B 108.00 . . . no
C161 C162 H16B 109.00 . . . no
C161 C162 H16A 109.00 . . . no
C162 C163 H16C 108.00 . . . no
C164 C163 H16C 108.00 . . . no
C164 C163 H16D 108.00 . . . no
C162 C163 H16D 108.00 . . . no
H16C C163 H16D 107.00 . . . no
C163 C164 H16F 109.00 . . . no
C165 C164 H16E 109.00 . . . no
C163 C164 H16E 109.00 . . . no
C165 C164 H16F 109.00 . . . no
H16E C164 H16F 108.00 . . . no
C164 C165 H16I 110.00 . . . no
H16H C165 H16I 109.00 . . . no
H16G C165 H16H 109.00 . . . no
H16G C165 H16I 109.00 . . . no
C164 C165 H16G 110.00 . . . no
C164 C165 H16H 109.00 . . . no
C171 C172 H172 120.00 . . . no
C174 C172 H172 120.00 . . . no
C171 C173 H173 119.00 . . . no
C175 C173 H173 119.00 . . . no
C176 C174 H174 119.00 . . . no
C172 C174 H174 119.00 . . . no
C173 C175 H175 119.00 . . . no
C176 C175 H175 119.00 . . . no
H17A C177 H17B 108.00 . . . no
C176 C177 H17A 108.00 . . . no
C176 C177 H17B 109.00 . . . no
C178 C177 H17B 109.00 . . . no
C178 C177 H17A 109.00 . . . no
C177 C178 H17D 109.00 . . . no
C179 C178 H17C 109.00 . . . no
C177 C178 H17C 109.00 . . . no
H17C C178 H17D 108.00 . . . no
C179 C178 H17D 109.00 . . . no
H17E C179 H17F 108.00 . . . no
C180 C179 H17F 109.00 . . . no
C178 C179 H17E 109.00 . . . no
C178 C179 H17F 109.00 . . . no
C180 C179 H17E 109.00 . . . no
C179 C180 H18C 109.00 . . . no
H18A C180 H18B 109.00 . . . no
H18A C180 H18C 110.00 . . . no
H18B C180 H18C 109.00 . . . no
C179 C180 H18B 110.00 . . . no
C179 C180 H18A 110.00 . . . no
C184 C182 H182 119.00 . . . no
C181 C182 H182 119.00 . . . no
C185 C183 H183 119.00 . . . no
C181 C183 H183 120.00 . . . no
C186 C184 H184 119.00 . . . no
C182 C184 H184 119.00 . . . no
C183 C185 H185 119.00 . . . no
C186 C185 H185 119.00 . . . no
C186 C187 H18K 110.00 . . . no
C188 C187 H18L 110.00 . . . no
H18K C187 H18L 109.00 . . . no
C18X C187 H18M 106.00 . . . no
C18X C187 H18N 103.00 . . . no
H18M C187 H18N 106.00 . . . no
C186 C187 H18N 106.00 . . . no
C186 C187 H18L 110.00 . . . no
C186 C187 H18M 106.00 . . . no
C188 C187 H18K 110.00 . . . no
C187 C188 H18D 108.00 . . . no
C187 C188 H18E 109.00 . . . no
C189 C188 H18D 108.00 . . . no
C189 C188 H18E 108.00 . . . no
H18D C188 H18E 108.00 . . . no
C188 C189 H18G 109.00 . . . no
C190 C189 H18F 109.00 . . . no
C188 C189 H18F 109.00 . . . no
H18F C189 H18G 107.00 . . . no
C190 C189 H18G 109.00 . . . no
C189 C190 H19C 110.00 . . . no
C189 C190 H19B 109.00 . . . no
H19B C190 H19C 109.00 . . . no
H19A C190 H19B 109.00 . . . no
H19A C190 H19C 110.00 . . . no
C189 C190 H19A 110.00 . . . no
C191 C192 H192 119.00 . . . no
C194 C192 H192 119.00 . . . no
C195 C193 H193 120.00 . . . no
C191 C193 H193 120.00 . . . no
C192 C194 H194 120.00 . . . no
C196 C194 H194 120.00 . . . no
C193 C195 H195 119.00 . . . no
C196 C195 H195 119.00 . . . no
C198 C197 H19Y 108.00 . . . no
H19X C197 H19Y 107.00 . . . no
C196 C197 H19X 108.00 . . . no
C196 C197 H19Y 108.00 . . . no
C198 C197 H19X 108.00 . . . no
C197 C198 H19Z 109.00 . . . no
C199 C198 H19D 109.00 . . . no
C197 C198 H19D 109.00 . . . no
C199 C198 H19Z 109.00 . . . no
H19D C198 H19Z 108.00 . . . no
H19E C199 H19F 107.00 . . . no
C200 C199 H19E 109.00 . . . no
C200 C199 H19F 109.00 . . . no
C198 C199 H19E 109.00 . . . no
C198 C199 H19F 109.00 . . . no
C199 C200 H20C 109.00 . . . no
H20A C200 H20B 110.00 . . . no
H20A C200 H20C 110.00 . . . no
H20B C200 H20C 109.00 . . . no
C199 C200 H20B 109.00 . . . no
C199 C200 H20A 110.00 . . . no
C204 C202 H202 120.00 . . . no
C201 C202 H202 120.00 . . . no
C205 C203 H203 119.00 . . . no
C201 C203 H203 119.00 . . . no
C206 C204 H204 119.00 . . . no
C202 C204 H204 119.00 . . . no
C203 C205 H205 119.00 . . . no
C206 C205 H205 119.00 . . . no
C206 C207 H20D 109.00 . . . no
H20D C207 H20E 108.00 . . . no
C208 C207 H20E 109.00 . . . no
C206 C207 H20E 109.00 . . . no
C208 C207 H20D 109.00 . . . no
C209 C208 H20G 109.00 . . . no
C209 C208 H20F 109.00 . . . no
H20F C208 H20G 108.00 . . . no
C207 C208 H20F 109.00 . . . no
C207 C208 H20G 109.00 . . . no
C208 C209 H20I 109.00 . . . no
C208 C209 H20H 109.00 . . . no
C210 C209 H20I 109.00 . . . no
H20H C209 H20I 108.00 . . . no
C210 C209 H20H 109.00 . . . no
C209 C210 H21C 110.00 . . . no
H21A C210 H21B 109.00 . . . no
C209 C210 H21A 110.00 . . . no
C209 C210 H21B 110.00 . . . no
H21A C210 H21C 109.00 . . . no
H21B C210 H21C 109.00 . . . no
C214 C212 H212 119.00 . . . no
C211 C212 H212 119.00 . . . no
C215 C213 H213 120.00 . . . no
C211 C213 H213 120.00 . . . no
C212 C214 H214 119.00 . . . no
C216 C214 H214 119.00 . . . no
C213 C215 H215 119.00 . . . no
C216 C215 H215 119.00 . . . no
H21D C217 H21E 108.00 . . . no
C218 C217 H21D 109.00 . . . no
C218 C217 H21E 109.00 . . . no
C216 C217 H21D 109.00 . . . no
C216 C217 H21E 109.00 . . . no
H21F C218 H21G 108.00 . . . no
C217 C218 H21F 109.00 . . . no
C217 C218 H21G 109.00 . . . no
C219 C218 H21F 109.00 . . . no
C219 C218 H21G 109.00 . . . no
C220 C219 H21H 109.00 . . . no
C220 C219 H21I 108.00 . . . no
C218 C219 H21I 108.00 . . . no
C218 C219 H21H 108.00 . . . no
H21H C219 H21I 107.00 . . . no
H22X C220 H22Z 109.00 . . . no
H22Y C220 H22Z 109.00 . . . no
C219 C220 H22X 110.00 . . . no
C219 C220 H22Y 109.00 . . . no
C219 C220 H22Z 110.00 . . . no
H22X C220 H22Y 109.00 . . . no
Cl1 C221 Cl2 113.1(5) . . . yes
Cl1 C221 H22O 109.00 . . . no
Cl1 C221 H22P 109.00 . . . no
Cl2 C221 H22O 109.00 . . . no
Cl2 C221 H22P 109.00 . . . no
H22O C221 H22P 108.00 . . . no
Cl3 C222 Cl4 111.7(4) . . . yes
Cl3 C222 H22D 109.00 . . . no
Cl3 C222 H22Q 109.00 . . . no
Cl4 C222 H22D 109.00 . . . no
Cl4 C222 H22Q 109.00 . . . no
H22D C222 H22Q 108.00 . . . no
Cl5 C223 Cl6 116.1(6) . . . yes
Cl5 C223 H22E 108.00 . . . no
Cl5 C223 H22F 108.00 . . . no
Cl6 C223 H22E 108.00 . . . no
Cl6 C223 H22F 108.00 . . . no
H22E C223 H22F 107.00 . . . no
Cl7 C224 Cl8 113.2(6) . . . yes
Cl7 C224 H22G 109.00 . . . no
Cl7 C224 H22H 109.00 . . . no
Cl8 C224 H22G 109.00 . . . no
Cl8 C224 H22H 109.00 . . . no
H22G C224 H22H 108.00 . . . no

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Se1 Se2 Fe2 0.45(4) . . . . no
Se2 Se1 Fe1 C1 -143.27(14) . . . . no
Se2 Se1 Fe1 C2 -175.66(12) . . . . no
Se2 Se1 Fe1 C3 145.47(12) . . . . no
Se2 Se1 Fe1 C4 131.09(19) . . . . no
Se2 Se1 Fe1 C5 -154.4(3) . . . . no
Se2 Se1 Fe1 Se3 -31.14(4) . . . . no
Se2 Se1 Fe1 Se4 27.17(4) . . . . no
Se1 Se2 Fe2 Se3 30.51(4) . . . . no
Se1 Se2 Fe2 Se4 -27.92(4) . . . . no
Se1 Se2 Fe2 C56 -135.8(2) . . . . no
Se1 Se2 Fe2 C57 -143.43(13) . . . . no
Se1 Se2 Fe2 C58 179.10(12) . . . . no
Se1 Se2 Fe2 C60 144.5(2) . . . . no
Se1 Se2 Fe2 C59 143.98(13) . . . . no
Fe1 Se3 Se4 Fe2 -125.27(3) . . . . no
Fe2 Se3 Se4 Fe1 125.27(3) . . . . no
Fe2 Se3 Fe1 Se1 49.80(3) . . . . no
Fe2 Se3 Fe1 C2 150.9(2) . . . . no
Se4 Se3 Fe1 C4 -70.95(14) . . . . no
Se4 Se3 Fe1 C2 -162.8(2) . . . . no
Fe2 Se3 Fe1 C4 -117.24(14) . . . . no
Fe2 Se3 Fe1 Se4 -46.29(3) . . . . no
Se4 Se3 Fe1 C1 -143.00(13) . . . . no
Fe2 Se3 Fe1 C1 170.71(13) . . . . no
Fe1 Se3 Fe2 C56 121.90(13) . . . . no
Se4 Se3 Fe2 C57 69.9(3) . . . . no
Fe1 Se3 Fe2 C57 116.3(3) . . . . no
Se4 Se3 Fe1 Se1 96.09(3) . . . . no
Se4 Se3 Fe2 Se2 -96.04(3) . . . . no
Fe1 Se3 Fe2 Se2 -49.65(3) . . . . no
Fe1 Se3 Fe2 Se4 46.39(3) . . . . no
Se4 Se3 Fe2 C56 75.51(13) . . . . no
Fe1 Se3 Fe2 C60 155.80(12) . . . . no
Se4 Se3 Fe1 C5 -103.23(12) . . . . no
Fe2 Se3 Fe1 C5 -149.52(12) . . . . no
Se4 Se3 Fe2 C58 163.0(2) . . . . no
Fe1 Se3 Fe2 C59 -165.81(13) . . . . no
Se4 Se3 Fe2 C60 109.41(12) . . . . no
Se4 Se3 Fe2 C59 147.80(13) . . . . no
Fe1 Se3 Fe2 C58 -150.6(2) . . . . no
Se3 Se4 Fe2 C60 -83.99(12) . . . . no
Fe2 Se4 Fe1 Se3 47.55(3) . . . . no
Fe1 Se4 Fe2 C59 -120.9(2) . . . . no
Se3 Se4 Fe1 C2 155.5(3) . . . . no
Se3 Se4 Fe1 C1 73.8(2) . . . . no
Fe2 Se4 Fe1 C1 121.4(2) . . . . no
Se3 Se4 Fe2 C59 -73.4(2) . . . . no
Se3 Se4 Fe1 C4 125.74(11) . . . . no
Fe2 Se4 Fe1 C4 173.30(11) . . . . no
Se3 Se4 Fe1 C5 88.65(12) . . . . no
Fe2 Se4 Fe1 C5 136.21(12) . . . . no
Fe2 Se4 Fe1 C2 -157.0(3) . . . . no
Se3 Se4 Fe1 C3 159.17(14) . . . . no
Fe2 Se4 Fe1 C3 -153.28(14) . . . . no
Se3 Se4 Fe1 Se1 -92.00(3) . . . . no
Fe2 Se4 Fe1 Se1 -44.45(4) . . . . no
Se3 Se4 Fe2 Se2 92.28(3) . . . . no
Fe1 Se4 Fe2 Se2 44.76(4) . . . . no
Fe1 Se4 Fe2 Se3 -47.52(3) . . . . no
Se3 Se4 Fe2 C56 -119.79(11) . . . . no
Fe1 Se4 Fe2 C56 -167.30(11) . . . . no
Se3 Se4 Fe2 C57 -155.23(13) . . . . no
Fe1 Se4 Fe2 C57 157.26(12) . . . . no
Se3 Se4 Fe2 C58 -160.9(3) . . . . no
Fe1 Se4 Fe2 C58 151.6(2) . . . . no
Fe1 Se4 Fe2 C60 -131.51(12) . . . . no
Se6 Se5 Fe3 C113 -125.90(18) . . . . no
Se6 Se5 Fe3 C114 -142.05(12) . . . . no
Fe3 Se5 Se6 Fe4 -4.61(4) . . . . no
Se6 Se5 Fe3 Se7 -23.29(4) . . . . no
Se6 Se5 Fe3 Se8 34.90(3) . . . . no
Se6 Se5 Fe3 C111 147.21(15) . . . . no
Se6 Se5 Fe3 C112 160.8(3) . . . . no
Se6 Se5 Fe3 C115 178.73(13) . . . . no
Se5 Se6 Fe4 C166 158.5(3) . . . . no
Se5 Se6 Fe4 C167 -135.32(16) . . . . no
Se5 Se6 Fe4 C170 138.33(15) . . . . no
Se5 Se6 Fe4 C169 168.08(13) . . . . no
Se5 Se6 Fe4 Se7 30.41(3) . . . . no
Se5 Se6 Fe4 Se8 -28.13(3) . . . . no
Se5 Se6 Fe4 C168 -152.25(12) . . . . no
Fe4 Se7 Fe3 Se5 42.63(4) . . . . no
Fe4 Se7 Se8 Fe3 124.92(3) . . . . no
Fe3 Se7 Se8 Fe4 -124.92(3) . . . . no
Fe4 Se7 Fe3 C113 -176.80(12) . . . . no
Fe4 Se7 Fe3 Se8 -48.58(3) . . . . no
Se8 Se7 Fe3 C111 -75.4(2) . . . . no
Fe4 Se7 Fe3 C111 -124.0(2) . . . . no
Se8 Se7 Fe3 C112 -90.34(13) . . . . no
Fe4 Se7 Fe3 C112 -138.92(13) . . . . no
Se8 Se7 Fe3 C113 -128.22(12) . . . . no
Se8 Se7 Fe3 Se5 91.21(3) . . . . no
Se8 Se7 Fe4 Se6 -93.19(3) . . . . no
Fe3 Se7 Fe4 Se6 -44.86(3) . . . . no
Fe3 Se7 Fe4 Se8 48.32(3) . . . . no
Se8 Se7 Fe4 C166 104.03(12) . . . . no
Fe3 Se7 Fe4 C166 152.35(12) . . . . no
Se8 Se7 Fe4 C167 74.94(14) . . . . no
Fe3 Se7 Fe4 C167 123.27(14) . . . . no
Se8 Se7 Fe4 C169 166.09(18) . . . . no
Se8 Se7 Fe3 C114 -160.51(13) . . . . no
Fe4 Se7 Fe3 C114 150.91(13) . . . . no
Se8 Se7 Fe3 C115 -153.3(3) . . . . no
Fe4 Se7 Fe3 C115 158.1(3) . . . . no
Fe3 Se7 Fe4 C170 -168.01(13) . . . . no
Fe3 Se7 Fe4 C169 -145.58(18) . . . . no
Se8 Se7 Fe4 C170 143.67(13) . . . . no
Se7 Se8 Fe3 Se5 -97.24(3) . . . . no
Fe4 Se8 Fe3 Se5 -51.54(3) . . . . no
Fe4 Se8 Fe3 Se7 45.70(2) . . . . no
Se7 Se8 Fe3 C111 140.73(12) . . . . no
Se7 Se8 Fe3 C113 68.12(14) . . . . no
Fe4 Se8 Fe3 C113 113.82(14) . . . . no
Se7 Se8 Fe3 C115 161.9(2) . . . . no
Fe4 Se8 Fe3 C115 -152.38(19) . . . . no
Fe4 Se8 Fe3 C111 -173.58(12) . . . . no
Se7 Se8 Fe3 C112 100.61(12) . . . . no
Fe4 Se8 Fe3 C112 146.31(12) . . . . no
Se7 Se8 Fe4 Se6 95.12(3) . . . . no
Fe3 Se8 Fe4 Se6 48.98(3) . . . . no
Fe3 Se8 Fe4 Se7 -46.14(3) . . . . no
Se7 Se8 Fe4 C166 -87.43(13) . . . . no
Fe3 Se8 Fe4 C166 -133.57(13) . . . . no
Se7 Se8 Fe4 C167 -126.50(12) . . . . no
Fe3 Se8 Fe4 C167 -172.63(11) . . . . no
Se7 Se8 Fe4 C168 -158.30(14) . . . . no
Fe3 Se8 Fe4 C168 155.57(14) . . . . no
Se7 Se8 Fe4 C170 -66.3(2) . . . . no
Fe3 Se8 Fe4 C170 -112.5(2) . . . . no
Se1 Fe1 C1 C2 -55.8(3) . . . . no
Se3 Fe1 C1 C2 -162.0(2) . . . . no
Se4 Fe1 C1 C2 140.1(2) . . . . no
C3 Fe1 C1 C2 37.8(3) . . . . no
C4 Fe1 C1 C2 81.0(3) . . . . no
C5 Fe1 C1 C2 117.4(4) . . . . no
Se1 Fe1 C1 C5 -173.2(2) . . . . no
Se3 Fe1 C1 C5 80.6(2) . . . . no
Se4 Fe1 C1 C5 22.7(3) . . . . no
C2 Fe1 C1 C5 -117.4(4) . . . . no
C3 Fe1 C1 C5 -79.6(3) . . . . no
C4 Fe1 C1 C5 -36.5(2) . . . . no
Se1 Fe1 C1 C6 65.9(4) . . . . no
Se3 Fe1 C1 C6 -40.3(4) . . . . no
Se4 Fe1 C1 C6 -98.3(4) . . . . no
C2 Fe1 C1 C6 121.6(5) . . . . no
C3 Fe1 C1 C6 159.5(5) . . . . no
C4 Fe1 C1 C6 -157.4(4) . . . . no
C5 Fe1 C1 C6 -120.9(5) . . . . no
C1 Fe1 C5 C4 -119.4(4) . . . . no
C2 Fe1 C5 C4 -80.7(3) . . . . no
C3 Fe1 C5 C4 -36.8(2) . . . . no
Se1 Fe1 C5 C46 131.8(3) . . . . no
Se3 Fe1 C5 C46 8.6(4) . . . . no
Se4 Fe1 C5 C46 -49.8(4) . . . . no
C1 Fe1 C5 C46 116.3(5) . . . . no
C2 Fe1 C5 C46 155.0(5) . . . . no
C3 Fe1 C5 C46 -161.1(5) . . . . no
C4 Fe1 C5 C46 -124.3(5) . . . . no
C5 Fe1 C4 C36 119.9(5) . . . . no
C4 Fe1 C2 C1 -80.7(3) . . . . no
C5 Fe1 C2 C1 -38.4(3) . . . . no
Se1 Fe1 C2 C3 -108.7(2) . . . . no
Se3 Fe1 C2 C3 148.7(2) . . . . no
Se4 Fe1 C2 C3 5.2(4) . . . . no
C1 Fe1 C2 C3 118.6(4) . . . . no
C4 Fe1 C2 C3 37.9(2) . . . . no
C5 Fe1 C2 C3 80.2(3) . . . . no
Se1 Fe1 C2 C16 13.6(4) . . . . no
Se3 Fe1 C2 C16 -88.9(5) . . . . no
Se4 Fe1 C2 C16 127.6(4) . . . . no
Se1 Fe1 C2 C1 132.7(2) . . . . no
Se3 Fe1 C2 C1 30.2(4) . . . . no
Se4 Fe1 C2 C1 -113.3(3) . . . . no
C3 Fe1 C2 C1 -118.6(4) . . . . no
Se4 Fe1 C3 C2 -177.6(2) . . . . no
C1 Fe1 C3 C2 -38.0(3) . . . . no
C4 Fe1 C3 C2 -117.8(4) . . . . no
C5 Fe1 C3 C2 -81.7(3) . . . . no
Se1 Fe1 C3 C4 -165.8(2) . . . . no
Se4 Fe1 C3 C4 -59.8(3) . . . . no
C1 Fe1 C3 C4 79.8(3) . . . . no
C2 Fe1 C3 C4 117.8(4) . . . . no
C5 Fe1 C3 C4 36.1(2) . . . . no
Se1 Fe1 C3 C26 -43.5(4) . . . . no
Se4 Fe1 C3 C26 62.4(4) . . . . no
C1 Fe1 C2 C16 -119.1(5) . . . . no
C3 Fe1 C2 C16 122.4(5) . . . . no
C4 Fe1 C2 C16 160.2(5) . . . . no
C5 Fe1 C2 C16 -157.5(5) . . . . no
C3 Fe1 C4 C36 -119.7(5) . . . . no
Se4 Fe1 C4 C3 128.4(2) . . . . no
C1 Fe1 C4 C3 -82.7(3) . . . . no
C2 Fe1 C4 C3 -38.5(2) . . . . no
C5 Fe1 C4 C3 -120.4(4) . . . . no
Se1 Fe1 C4 C5 142.7(2) . . . . no
Se3 Fe1 C4 C5 -58.0(3) . . . . no
Se4 Fe1 C4 C5 -111.2(2) . . . . no
C1 Fe1 C4 C5 37.7(2) . . . . no
C2 Fe1 C4 C5 81.9(3) . . . . no
C3 Fe1 C4 C5 120.4(4) . . . . no
C1 Fe1 C3 C26 -158.0(4) . . . . no
C2 Fe1 C3 C26 -120.0(5) . . . . no
Se1 Fe1 C4 C3 22.3(3) . . . . no
Se1 Fe1 C3 C2 76.5(2) . . . . no
Se3 Fe1 C4 C3 -178.4(2) . . . . no
Se1 Fe1 C5 C4 -103.9(3) . . . . no
Se1 Fe1 C5 C1 15.5(4) . . . . no
Se3 Fe1 C5 C1 -107.7(2) . . . . no
Se4 Fe1 C5 C1 -166.2(2) . . . . no
C2 Fe1 C5 C1 38.6(2) . . . . no
C3 Fe1 C5 C1 82.6(3) . . . . no
C4 Fe1 C5 C1 119.4(4) . . . . no
C2 Fe1 C4 C36 -158.1(4) . . . . no
Se3 Fe1 C5 C4 132.9(2) . . . . no
Se4 Fe1 C5 C4 74.5(2) . . . . no
Se1 Fe1 C4 C36 -97.4(4) . . . . no
Se3 Fe1 C4 C36 61.9(4) . . . . no
C4 Fe1 C3 C26 122.2(5) . . . . no
C5 Fe1 C3 C26 158.3(4) . . . . no
C1 Fe1 C4 C36 157.7(4) . . . . no
Se4 Fe1 C4 C36 8.8(4) . . . . no
C56 Fe2 C58 C57 -37.6(2) . . . . no
Se3 Fe2 C57 C58 125.5(3) . . . . no
C56 Fe2 C57 C58 117.6(3) . . . . no
C59 Fe2 C57 C58 38.4(2) . . . . no
Se4 Fe2 C57 C58 -175.9(2) . . . . no
Se2 Fe2 C57 C58 -69.1(2) . . . . no
Se3 Fe2 C57 C71 -114.5(4) . . . . no
Se4 Fe2 C57 C71 -55.9(4) . . . . no
C56 Fe2 C57 C71 -122.5(5) . . . . no
Se3 Fe2 C58 C81 99.2(4) . . . . no
Se4 Fe2 C58 C81 -112.3(4) . . . . no
C60 Fe2 C57 C58 81.8(3) . . . . no
Se2 Fe2 C57 C71 50.9(4) . . . . no
C60 Fe2 C57 C56 -35.8(3) . . . . no
Se4 Fe2 C58 C57 8.1(4) . . . . no
C59 Fe2 C58 C57 -118.0(3) . . . . no
C60 Fe2 C58 C57 -79.9(2) . . . . no
Se2 Fe2 C58 C59 -125.1(2) . . . . no
Se3 Fe2 C58 C59 -22.4(4) . . . . no
Se4 Fe2 C58 C59 126.1(3) . . . . no
C56 Fe2 C58 C59 80.4(3) . . . . no
C57 Fe2 C58 C59 118.0(3) . . . . no
C60 Fe2 C58 C59 38.1(2) . . . . no
Se2 Fe2 C58 C81 -3.5(4) . . . . no
C57 Fe2 C59 C60 79.1(3) . . . . no
C58 Fe2 C59 C60 117.5(3) . . . . no
Se2 Fe2 C59 C91 -59.1(4) . . . . no
C56 Fe2 C58 C81 -158.0(4) . . . . no
C59 Fe2 C57 C56 -79.2(3) . . . . no
Se3 Fe2 C57 C56 7.9(5) . . . . no
Se3 Fe2 C59 C58 167.7(2) . . . . no
Se4 Fe2 C59 C58 -133.2(2) . . . . no
C56 Fe2 C59 C58 -81.0(3) . . . . no
C57 Fe2 C59 C58 -38.4(2) . . . . no
C60 Fe2 C59 C58 -117.5(3) . . . . no
Se2 Fe2 C59 C60 179.6(2) . . . . no
Se3 Fe2 C59 C60 -74.9(2) . . . . no
Se4 Fe2 C59 C60 -15.8(4) . . . . no
C56 Fe2 C59 C60 36.4(2) . . . . no
Se3 Fe2 C60 C59 113.5(2) . . . . no
Se4 Fe2 C60 C59 171.3(2) . . . . no
C56 Fe2 C60 C59 -119.5(4) . . . . no
C57 Fe2 C60 C59 -83.3(3) . . . . no
C58 Fe2 C60 C59 -38.8(2) . . . . no
Se2 Fe2 C60 C101 -118.7(4) . . . . no
Se2 Fe2 C59 C58 62.1(2) . . . . no
C59 Fe2 C56 C60 -37.5(3) . . . . no
Se2 Fe2 C60 C56 118.7(3) . . . . no
Se3 Fe2 C60 C56 -127.0(2) . . . . no
Se4 Fe2 C60 C56 -69.2(3) . . . . no
C57 Fe2 C60 C56 36.3(3) . . . . no
C58 Fe2 C60 C56 80.7(3) . . . . no
C59 Fe2 C60 C56 119.5(4) . . . . no
Se2 Fe2 C60 C59 -0.8(4) . . . . no
Se3 Fe2 C56 C57 -176.3(2) . . . . no
Se4 Fe2 C56 C57 -121.1(2) . . . . no
C58 Fe2 C56 C57 39.0(3) . . . . no
C59 Fe2 C56 C57 83.5(3) . . . . no
C60 Fe2 C56 C57 121.0(4) . . . . no
Se2 Fe2 C56 C60 -132.5(2) . . . . no
Se2 Fe2 C57 C56 173.3(2) . . . . no
Se4 Fe2 C56 C60 117.9(3) . . . . no
Se4 Fe2 C57 C56 66.6(2) . . . . no
C58 Fe2 C57 C56 -117.6(3) . . . . no
Se3 Fe2 C58 C57 -140.4(2) . . . . no
Se2 Fe2 C56 C61 106.2(4) . . . . no
Se3 Fe2 C56 C61 -58.7(4) . . . . no
Se4 Fe2 C56 C61 -3.4(4) . . . . no
C57 Fe2 C56 C61 117.7(5) . . . . no
C58 Fe2 C56 C61 156.7(4) . . . . no
C59 Fe2 C56 C61 -158.9(4) . . . . no
C60 Fe2 C56 C61 -121.3(5) . . . . no
C60 Fe2 C57 C71 -158.3(5) . . . . no
C57 Fe2 C59 C91 -159.6(4) . . . . no
C58 Fe2 C59 C91 -121.2(5) . . . . no
C60 Fe2 C59 C91 121.3(5) . . . . no
Se3 Fe2 C56 C60 62.7(3) . . . . no
C58 Fe2 C57 C71 120.0(5) . . . . no
C59 Fe2 C57 C71 158.3(5) . . . . no
C57 Fe2 C56 C60 -121.0(4) . . . . no
Se2 Fe2 C58 C57 116.9(2) . . . . no
C58 Fe2 C56 C60 -82.0(3) . . . . no
C59 Fe2 C58 C81 121.6(5) . . . . no
C58 Fe2 C60 C101 -156.7(5) . . . . no
Se2 Fe2 C56 C57 -11.5(4) . . . . no
C59 Fe2 C60 C101 -117.9(5) . . . . no
Se3 Fe2 C60 C101 -4.4(4) . . . . no
C60 Fe2 C58 C81 159.7(4) . . . . no
Se3 Fe2 C59 C91 46.4(4) . . . . no
C57 Fe2 C58 C81 -120.4(5) . . . . no
Se4 Fe2 C60 C101 53.4(4) . . . . no
C57 Fe2 C60 C101 158.8(5) . . . . no
C56 Fe2 C60 C101 122.6(6) . . . . no
Se4 Fe2 C59 C91 105.6(4) . . . . no
C56 Fe2 C59 C91 157.7(4) . . . . no
C114 Fe3 C111 C112 80.3(3) . . . . no
C113 Fe3 C111 C112 37.2(3) . . . . no
Se5 Fe3 C112 C126 -136.9(3) . . . . no
C115 Fe3 C111 C112 118.3(4) . . . . no
Se5 Fe3 C111 C115 53.9(3) . . . . no
C115 Fe3 C112 C113 80.7(3) . . . . no
Se7 Fe3 C111 C112 -22.9(4) . . . . no
Se7 Fe3 C112 C126 47.2(4) . . . . no
Se8 Fe3 C112 C126 -11.2(4) . . . . no
C111 Fe3 C112 C126 -118.3(5) . . . . no
Se7 Fe3 C111 C115 -141.1(2) . . . . no
C115 Fe3 C114 C146 121.8(5) . . . . no
C114 Fe3 C112 C113 36.8(3) . . . . no
Se7 Fe3 C114 C146 -62.8(4) . . . . no
Se8 Fe3 C111 C112 -81.4(3) . . . . no
Se7 Fe3 C114 C115 175.4(2) . . . . no
C111 Fe3 C114 C115 38.0(2) . . . . no
C112 Fe3 C114 C115 81.9(3) . . . . no
C113 Fe3 C114 C115 118.5(3) . . . . no
Se5 Fe3 C114 C146 43.8(4) . . . . no
Se5 Fe3 C111 C112 172.2(2) . . . . no
C115 Fe3 C114 C113 -118.5(3) . . . . no
Se5 Fe3 C114 C115 -78.0(2) . . . . no
Se5 Fe3 C113 C114 -25.3(3) . . . . no
Se7 Fe3 C113 C114 -130.9(2) . . . . no
Se8 Fe3 C113 C114 177.5(2) . . . . no
C112 Fe3 C113 C136 -121.5(5) . . . . no
C112 Fe3 C113 C114 120.2(4) . . . . no
C115 Fe3 C113 C114 38.1(2) . . . . no
C111 Fe3 C114 C146 159.8(5) . . . . no
C112 Fe3 C114 C146 -156.3(5) . . . . no
C114 Fe3 C115 C156 -123.7(5) . . . . no
C115 Fe3 C113 C136 156.4(5) . . . . no
C111 Fe3 C113 C114 82.1(3) . . . . no
C114 Fe3 C113 C112 -120.2(4) . . . . no
C112 Fe3 C115 C156 156.0(5) . . . . no
C113 Fe3 C115 C156 -161.2(5) . . . . no
C115 Fe3 C113 C112 -82.0(3) . . . . no
C112 Fe3 C114 C113 -36.6(2) . . . . no
Se5 Fe3 C112 C113 100.2(4) . . . . no
Se7 Fe3 C112 C113 -75.7(2) . . . . no
Se8 Fe3 C112 C113 -134.1(2) . . . . no
C111 Fe3 C112 C113 118.8(4) . . . . no
Se8 Fe3 C115 C114 -150.9(2) . . . . no
Se5 Fe3 C113 C136 93.0(4) . . . . no
Se7 Fe3 C113 C136 -12.6(4) . . . . no
C115 Fe3 C112 C126 -156.4(5) . . . . no
C114 Fe3 C112 C126 159.8(5) . . . . no
C114 Fe3 C113 C136 118.3(5) . . . . no
C111 Fe3 C113 C136 -159.6(5) . . . . no
C111 Fe3 C113 C112 -38.1(3) . . . . no
Se8 Fe3 C111 C116 41.2(4) . . . . no
C111 Fe3 C114 C113 -80.5(3) . . . . no
Se5 Fe3 C111 C116 -65.2(4) . . . . no
Se7 Fe3 C111 C116 99.7(4) . . . . no
C113 Fe3 C115 C111 80.9(3) . . . . no
C114 Fe3 C115 C111 118.4(3) . . . . no
Se5 Fe3 C115 C114 106.9(2) . . . . no
Se7 Fe3 C115 C114 -10.1(4) . . . . no
C111 Fe3 C115 C114 -118.4(3) . . . . no
C112 Fe3 C115 C114 -80.3(3) . . . . no
Se8 Fe3 C113 C136 -64.2(4) . . . . no
C113 Fe3 C114 C146 -119.7(5) . . . . no
C111 Fe3 C115 C156 117.9(5) . . . . no
Se7 Fe3 C113 C112 109.0(2) . . . . no
Se8 Fe3 C113 C112 57.3(3) . . . . no
Se7 Fe3 C114 C113 56.9(2) . . . . no
Se5 Fe3 C113 C112 -145.4(2) . . . . no
Se7 Fe3 C112 C111 165.5(2) . . . . no
Se8 Fe3 C112 C111 107.1(3) . . . . no
Se5 Fe3 C114 C113 163.5(2) . . . . no
C114 Fe3 C112 C111 -81.9(3) . . . . no
C115 Fe3 C112 C111 -38.1(3) . . . . no
C112 Fe3 C115 C111 38.1(2) . . . . no
C112 Fe3 C111 C116 122.6(5) . . . . no
C113 Fe3 C111 C116 159.8(5) . . . . no
C113 Fe3 C115 C114 -37.5(2) . . . . no
Se5 Fe3 C115 C156 -16.8(4) . . . . no
Se8 Fe3 C115 C156 85.4(4) . . . . no
Se8 Fe3 C111 C115 160.4(2) . . . . no
C112 Fe3 C111 C115 -118.3(4) . . . . no
C113 Fe3 C111 C115 -81.1(3) . . . . no
Se5 Fe3 C112 C111 -18.6(5) . . . . no
Se5 Fe3 C115 C111 -134.7(2) . . . . no
C114 Fe3 C111 C116 -157.1(5) . . . . no
C114 Fe3 C111 C115 -38.0(2) . . . . no
C113 Fe3 C112 C111 -118.8(4) . . . . no
Se7 Fe3 C115 C111 108.4(3) . . . . no
Se8 Fe3 C115 C111 -32.5(3) . . . . no
C115 Fe3 C111 C116 -119.2(5) . . . . no
C113 Fe3 C112 C126 122.9(5) . . . . no
Se7 Fe3 C115 C156 -133.8(3) . . . . no
C168 Fe4 C170 C211 -158.8(4) . . . . no
Se8 Fe4 C167 C168 -134.5(2) . . . . no
C166 Fe4 C170 C211 121.6(5) . . . . no
C170 Fe4 C167 C181 -159.4(5) . . . . no
Se6 Fe4 C169 C170 -138.6(2) . . . . no
C169 Fe4 C170 C211 -120.1(5) . . . . no
C167 Fe4 C170 C211 158.7(4) . . . . no
C167 Fe4 C166 C171 118.5(5) . . . . no
Se6 Fe4 C166 C167 91.1(4) . . . . no
Se7 Fe4 C166 C167 -140.5(2) . . . . no
Se8 Fe4 C166 C167 -82.1(2) . . . . no
C169 Fe4 C168 C191 121.0(5) . . . . no
C170 Fe4 C169 C168 -117.3(4) . . . . no
C169 Fe4 C168 C167 -118.6(3) . . . . no
C166 Fe4 C167 C168 120.1(3) . . . . no
C169 Fe4 C166 C167 80.7(3) . . . . no
Se6 Fe4 C167 C181 90.9(4) . . . . no
C169 Fe4 C167 C181 156.4(5) . . . . no
Se8 Fe4 C167 C181 -16.4(4) . . . . no
Se7 Fe4 C167 C181 -71.9(4) . . . . no
C167 Fe4 C168 C191 -120.4(5) . . . . no
C170 Fe4 C168 C191 159.6(5) . . . . no
Se6 Fe4 C166 C170 -27.8(5) . . . . no
C168 Fe4 C170 C169 -38.7(3) . . . . no
Se8 Fe4 C166 C171 36.4(5) . . . . no
Se7 Fe4 C166 C170 100.6(2) . . . . no
C168 Fe4 C166 C167 36.4(2) . . . . no
C166 Fe4 C169 C168 -79.7(3) . . . . no
C167 Fe4 C169 C168 -36.9(2) . . . . no
Se7 Fe4 C169 C170 -35.3(3) . . . . no
C169 Fe4 C167 C168 38.3(2) . . . . no
C170 Fe4 C167 C168 82.5(3) . . . . no
C168 Fe4 C167 C181 118.1(5) . . . . no
C166 Fe4 C167 C181 -121.9(5) . . . . no
C170 Fe4 C169 C201 120.6(5) . . . . no
Se8 Fe4 C170 C211 88.4(4) . . . . no
Se6 Fe4 C170 C211 -70.1(4) . . . . no
Se7 Fe4 C170 C211 36.1(4) . . . . no
C167 Fe4 C170 C169 -81.2(3) . . . . no
Se7 Fe4 C166 C171 -22.0(4) . . . . no
Se6 Fe4 C169 C201 -17.9(4) . . . . no
Se7 Fe4 C169 C201 85.3(4) . . . . no
C166 Fe4 C169 C201 158.2(4) . . . . no
Se6 Fe4 C168 C167 161.3(2) . . . . no
C168 Fe4 C167 C166 -120.1(3) . . . . no
C166 Fe4 C169 C170 37.5(3) . . . . no
C167 Fe4 C169 C170 80.4(3) . . . . no
C170 Fe4 C167 C166 -37.5(2) . . . . no
C168 Fe4 C169 C170 117.3(4) . . . . no
C167 Fe4 C168 C169 118.6(3) . . . . no
C168 Fe4 C169 C201 -122.1(5) . . . . no
C166 Fe4 C168 C191 -157.1(5) . . . . no
C170 Fe4 C166 C171 -122.6(6) . . . . no
C169 Fe4 C167 C166 -81.7(3) . . . . no
C166 Fe4 C168 C167 -36.7(2) . . . . no
Se6 Fe4 C166 C171 -150.4(3) . . . . no
Se6 Fe4 C167 C168 -27.2(3) . . . . no
C170 Fe4 C168 C169 38.7(2) . . . . no
C167 Fe4 C169 C201 -159.0(4) . . . . no
Se8 Fe4 C168 C167 56.5(3) . . . . no
C166 Fe4 C170 C169 -118.3(4) . . . . no
C168 Fe4 C170 C166 79.7(3) . . . . no
Se6 Fe4 C167 C166 -147.2(2) . . . . no
Se6 Fe4 C169 C168 104.2(2) . . . . no
Se7 Fe4 C167 C168 170.0(2) . . . . no
C166 Fe4 C168 C169 81.9(3) . . . . no
C170 Fe4 C166 C167 118.9(4) . . . . no
Se8 Fe4 C168 C191 -63.9(4) . . . . no
C169 Fe4 C166 C171 -160.8(5) . . . . no
Se8 Fe4 C170 C169 -151.5(2) . . . . no
C167 Fe4 C170 C166 37.2(2) . . . . no
C170 Fe4 C168 C167 -80.0(3) . . . . no
Se6 Fe4 C168 C169 -80.1(2) . . . . no
Se6 Fe4 C168 C191 40.9(4) . . . . no
C168 Fe4 C166 C171 155.0(5) . . . . no
Se7 Fe4 C170 C169 156.2(2) . . . . no
Se6 Fe4 C170 C169 50.0(3) . . . . no
Se7 Fe4 C170 C166 -85.5(2) . . . . no
Se8 Fe4 C166 C170 159.0(2) . . . . no
Se7 Fe4 C169 C168 -152.59(19) . . . . no
Se8 Fe4 C168 C169 175.14(19) . . . . no
C169 Fe4 C170 C166 118.3(4) . . . . no
Se8 Fe4 C167 C166 105.5(2) . . . . no
Se7 Fe4 C167 C166 50.0(3) . . . . no
C169 Fe4 C166 C170 -38.3(3) . . . . no
Se8 Fe4 C170 C166 -33.1(4) . . . . no
Se6 Fe4 C170 C166 168.3(2) . . . . no
C168 Fe4 C166 C170 -82.5(3) . . . . no
C167 Fe4 C166 C170 -118.9(4) . . . . no
C5 C1 C6 C7 -55.4(9) . . . . no
C5 C1 C6 C8 119.9(6) . . . . no
C2 C1 C6 C8 -49.9(8) . . . . no
C2 C1 C6 C7 134.8(6) . . . . no
Fe1 C1 C2 C16 127.2(5) . . . . no
C6 C1 C2 Fe1 -126.6(5) . . . . no
C2 C1 C5 C46 173.5(4) . . . . no
C6 C1 C2 C16 0.6(8) . . . . no
C6 C1 C2 C3 172.7(5) . . . . no
Fe1 C1 C5 C46 -125.7(4) . . . . no
C5 C1 C2 C16 -170.7(5) . . . . no
Fe1 C1 C2 C3 -60.8(3) . . . . no
C2 C1 C5 Fe1 -60.8(3) . . . . no
C6 C1 C5 Fe1 127.8(5) . . . . no
Fe1 C1 C5 C4 60.1(3) . . . . no
Fe1 C1 C6 C7 40.5(8) . . . . no
C2 C1 C5 C4 -0.7(5) . . . . no
C5 C1 C2 C3 1.4(5) . . . . no
C5 C1 C2 Fe1 62.2(3) . . . . no
C6 C1 C5 C4 -172.1(5) . . . . no
C6 C1 C5 C46 2.1(8) . . . . no
Fe1 C1 C6 C8 -144.3(5) . . . . no
C3 C2 C16 C17 144.1(6) . . . . no
C3 C2 C16 C18 -39.5(8) . . . . no
Fe1 C2 C16 C18 -135.7(5) . . . . no
C1 C2 C3 Fe1 60.3(3) . . . . no
C16 C2 C3 C4 170.3(5) . . . . no
C1 C2 C3 C26 -174.7(4) . . . . no
C1 C2 C16 C17 -45.3(9) . . . . no
C1 C2 C3 C4 -1.6(5) . . . . no
C16 C2 C3 Fe1 -127.9(5) . . . . no
Fe1 C2 C16 C17 47.9(8) . . . . no
Fe1 C2 C3 C4 -61.9(3) . . . . no
Fe1 C2 C3 C26 125.1(5) . . . . no
C1 C2 C16 C18 131.2(6) . . . . no
C16 C2 C3 C26 -2.8(8) . . . . no
Fe1 C3 C4 C36 124.7(5) . . . . no
Fe1 C3 C26 C28 -141.0(4) . . . . no
C2 C3 C4 C36 -175.3(4) . . . . no
C2 C3 C4 Fe1 60.1(3) . . . . no
C2 C3 C26 C27 -48.9(7) . . . . no
C4 C3 C26 C27 139.4(5) . . . . no
C2 C3 C4 C5 1.2(5) . . . . no
C26 C3 C4 Fe1 -126.9(5) . . . . no
Fe1 C3 C26 C27 43.1(6) . . . . no
C26 C3 C4 C5 174.2(4) . . . . no
C4 C3 C26 C28 -44.7(7) . . . . no
C26 C3 C4 C36 -2.2(8) . . . . no
C2 C3 C26 C28 127.1(5) . . . . no
Fe1 C3 C4 C5 -58.9(3) . . . . no
Fe1 C4 C5 C46 127.9(5) . . . . no
Fe1 C4 C5 C1 -58.3(3) . . . . no
C3 C4 C36 C38 132.0(5) . . . . no
C36 C4 C5 C1 176.1(4) . . . . no
C3 C4 C5 C1 -0.3(5) . . . . no
C3 C4 C36 C37 -45.4(7) . . . . no
Fe1 C4 C36 C38 -136.8(4) . . . . no
Fe1 C4 C36 C37 45.8(6) . . . . no
C36 C4 C5 Fe1 -125.6(5) . . . . no
C3 C4 C5 Fe1 58.0(3) . . . . no
C3 C4 C5 C46 -174.2(4) . . . . no
C5 C4 C36 C37 138.7(5) . . . . no
C5 C4 C36 C38 -43.9(7) . . . . no
C36 C4 C5 C46 2.3(8) . . . . no
C1 C5 C46 C47 133.6(5) . . . . no
C4 C5 C46 C47 -53.4(7) . . . . no
C4 C5 C46 C48 125.3(6) . . . . no
Fe1 C5 C46 C48 -137.0(5) . . . . no
Fe1 C5 C46 C47 44.4(6) . . . . no
C1 C5 C46 C48 -47.7(7) . . . . no
C7 C6 C8 C10 2.0(10) . . . . no
C1 C6 C7 C9 173.9(7) . . . . no
C1 C6 C8 C10 -173.5(6) . . . . no
C8 C6 C7 C9 -1.4(11) . . . . no
C6 C7 C9 C11 1.2(13) . . . . no
C6 C8 C10 C11 -2.3(10) . . . . no
C7 C9 C11 C12 -179.1(8) . . . . no
C7 C9 C11 C10 -1.4(12) . . . . no
C8 C10 C11 C12 179.6(7) . . . . no
C8 C10 C11 C9 2.0(11) . . . . no
C10B C10A C107 C108 -47.5(16) . . . . no
C10B C10A C107 C106 -168.0(13) . . . . no
C107 C10A C10B C10C -167.6(16) . . . . no
C9 C11 C12 C13 -53.9(11) . . . . no
C10 C11 C12 C13 128.6(8) . . . . no
C11 C12 C13 C14 -180.0(7) . . . . no
C123 C12C C12D C125 -58(4) . . . . no
C12D C12C C122 C121 -58(2) . . . . no
C123 C12C C122 C121 -82(2) . . . . no
C12D C12C C122 C123 24.7(19) . . . . no
C12D C12C C123 C122 -145(2) . . . . no
C123 C12C C12D C124 -1(3) . . . . no
C122 C12C C12D C125 -96(3) . . . . no
C122 C12C C12D C123 -38(3) . . . . no
C122 C12C C12D C124 -39(2) . . . . no
C122 C12C C123 C12D 145(2) . . . . no
C125 C12D C123 C122 -129(3) . . . . no
C12C C12D C124 C123 0.6(13) . . . . no
C12C C12D C123 C122 87(4) . . . . no
C125 C12D C123 C12C 144(2) . . . . no
C123 C12D C125 C124 40(2) . . . . no
C125 C12D C123 C124 -35.1(19) . . . . no
C12C C12D C124 C125 -146.5(17) . . . . no
C123 C12D C124 C125 -147.1(19) . . . . no
C12C C12D C125 C124 71(3) . . . . no
C12C C12D C123 C124 -179(3) . . . . no
C124 C12D C123 C122 -94(4) . . . . no
C124 C12D C123 C12C 179(3) . . . . no
C125 C12D C124 C123 147.1(19) . . . . no
C12 C13 C14 C15 -163.3(10) . . . . no
C132 C13A C13B C13C -178.9(11) . . . . no
C13B C13A C132 C131 59.5(13) . . . . no
C18 C16 C17 C19 1.3(9) . . . . no
C17 C16 C18 C20 0.1(9) . . . . no
C2 C16 C17 C19 177.8(6) . . . . no
C2 C16 C18 C20 -176.5(6) . . . . no
C16 C17 C19 C21 -0.7(10) . . . . no
C16 C18 C20 C21 -2.1(10) . . . . no
C17 C19 C21 C20 -1.3(10) . . . . no
C17 C19 C21 C22 176.4(6) . . . . no
C18 C20 C21 C22 -175.0(7) . . . . no
C18 C20 C21 C19 2.7(10) . . . . no
C19 C21 C22 C23 108.2(8) . . . . no
C20 C21 C22 C23 -74.2(9) . . . . no
C21 C22 C23 C24 177.5(6) . . . . no
C22 C23 C24 C25 57.5(8) . . . . no
C28 C26 C27 C29 1.1(8) . . . . no
C27 C26 C28 C30 -0.7(7) . . . . no
C3 C26 C28 C30 -176.7(4) . . . . no
C3 C26 C27 C29 177.1(5) . . . . no
C26 C27 C29 C31 -0.5(9) . . . . no
C26 C28 C30 C31 -0.3(8) . . . . no
C27 C29 C31 C32 -177.7(6) . . . . no
C27 C29 C31 C30 -0.5(9) . . . . no
C28 C30 C31 C32 178.0(5) . . . . no
C28 C30 C31 C29 0.9(8) . . . . no
C30 C31 C32 C33 -114.1(6) . . . . no
C29 C31 C32 C33 63.0(8) . . . . no
C31 C32 C33 C34 -173.1(7) . . . . no
C32 C33 C34 C35 175.2(8) . . . . no
C38 C36 C37 C39 2.6(7) . . . . no
C4 C36 C37 C39 179.9(4) . . . . no
C4 C36 C38 C40 -179.9(4) . . . . no
C37 C36 C38 C40 -2.4(7) . . . . no
C36 C37 C39 C41 -0.4(8) . . . . no
C36 C38 C40 C41 0.0(8) . . . . no
C37 C39 C41 C42 179.0(5) . . . . no
C37 C39 C41 C40 -2.0(9) . . . . no
C38 C40 C41 C39 2.2(9) . . . . no
C38 C40 C41 C42 -178.9(5) . . . . no
C39 C41 C42 C43 92.3(8) . . . . no
C40 C41 C42 C43 -86.7(8) . . . . no
C41 C42 C43 C44 70.7(8) . . . . no
C42 C43 C44 C45 179.9(7) . . . . no
C5 C46 C48 C50 -179.7(5) . . . . no
C48 C46 C47 C49 1.8(7) . . . . no
C47 C46 C48 C50 -1.0(8) . . . . no
C5 C46 C47 C49 -179.4(4) . . . . no
C46 C47 C49 C51 -0.6(7) . . . . no
C46 C48 C50 C51 -1.2(10) . . . . no
C47 C49 C51 C52 179.0(5) . . . . no
C47 C49 C51 C50 -1.6(8) . . . . no
C48 C50 C51 C52 -178.1(6) . . . . no
C48 C50 C51 C49 2.5(9) . . . . no
C49 C51 C52 C53 98.8(8) . . . . no
C50 C51 C52 C53 -80.7(8) . . . . no
C51 C52 C53 C54 -69.6(9) . . . . no
C52 C53 C54 C55 -66.8(10) . . . . no
C61 C56 C57 C58 173.0(4) . . . . no
Fe2 C56 C60 C59 56.8(3) . . . . no
C60 C56 C57 C71 -174.6(4) . . . . no
Fe2 C56 C57 C58 -60.6(3) . . . . no
C61 C56 C57 Fe2 -126.4(4) . . . . no
C57 C56 C61 C63 45.9(7) . . . . no
Fe2 C56 C61 C63 -44.3(6) . . . . no
C57 C56 C60 C59 0.0(5) . . . . no
C60 C56 C57 C58 -2.1(5) . . . . no
C60 C56 C57 Fe2 58.5(3) . . . . no
C60 C56 C61 C63 -139.8(5) . . . . no
C60 C56 C61 C62 44.6(7) . . . . no
C61 C56 C57 C71 0.5(7) . . . . no
C61 C56 C60 C101 -3.1(7) . . . . no
C57 C56 C61 C62 -129.7(5) . . . . no
C57 C56 C60 Fe2 -56.8(3) . . . . no
Fe2 C56 C60 C101 -131.3(5) . . . . no
Fe2 C56 C57 C71 126.9(4) . . . . no
Fe2 C56 C61 C62 140.1(4) . . . . no
C61 C56 C60 C59 -175.0(4) . . . . no
C61 C56 C60 Fe2 128.1(5) . . . . no
C57 C56 C60 C101 171.9(4) . . . . no
C58 C57 C71 C73 52.9(7) . . . . no
Fe2 C57 C71 C72 145.8(4) . . . . no
Fe2 C57 C58 C59 -59.9(3) . . . . no
C56 C57 C71 C73 -136.0(5) . . . . no
C56 C57 C71 C72 48.5(7) . . . . no
Fe2 C57 C71 C73 -38.6(7) . . . . no
C58 C57 C71 C72 -122.7(5) . . . . no
C56 C57 C58 C81 -168.8(4) . . . . no
C56 C57 C58 C59 3.4(5) . . . . no
C71 C57 C58 C81 3.7(7) . . . . no
C71 C57 C58 C59 175.8(4) . . . . no
C56 C57 C58 Fe2 63.3(3) . . . . no
Fe2 C57 C58 C81 128.0(4) . . . . no
C71 C57 C58 Fe2 -124.3(4) . . . . no
C59 C58 C81 C83 42.4(7) . . . . no
C81 C58 C59 C91 -3.2(7) . . . . no
Fe2 C58 C59 C60 -63.8(3) . . . . no
Fe2 C58 C59 C91 124.4(4) . . . . no
C57 C58 C81 C82 37.2(6) . . . . no
C81 C58 C59 Fe2 -127.6(4) . . . . no
C57 C58 C59 C91 -175.2(4) . . . . no
C57 C58 C81 C83 -147.0(4) . . . . no
C59 C58 C81 C82 -133.4(5) . . . . no
C57 C58 C59 Fe2 60.4(3) . . . . no
C57 C58 C59 C60 -3.4(5) . . . . no
Fe2 C58 C81 C82 131.9(4) . . . . no
Fe2 C58 C81 C83 -52.3(6) . . . . no
C81 C58 C59 C60 168.6(4) . . . . no
C58 C59 C60 Fe2 61.6(3) . . . . no
Fe2 C59 C91 C92 -39.9(6) . . . . no
Fe2 C59 C91 C93 144.2(4) . . . . no
C91 C59 C60 Fe2 -126.5(4) . . . . no
Fe2 C59 C60 C56 -59.5(3) . . . . no
C58 C59 C91 C93 51.2(6) . . . . no
C58 C59 C91 C92 -132.9(5) . . . . no
Fe2 C59 C60 C101 128.6(4) . . . . no
C91 C59 C60 C56 174.1(4) . . . . no
C60 C59 C91 C93 -119.3(5) . . . . no
C58 C59 C60 C56 2.1(5) . . . . no
C60 C59 C91 C92 56.6(6) . . . . no
C58 C59 C60 C101 -169.9(4) . . . . no
C91 C59 C60 C101 2.1(7) . . . . no
C59 C60 C101 C103 44.5(6) . . . . no
C59 C60 C101 C102 -140.6(5) . . . . no
C56 C60 C101 C102 48.9(7) . . . . no
Fe2 C60 C101 C102 -49.6(6) . . . . no
Fe2 C60 C101 C103 135.6(4) . . . . no
C56 C60 C101 C103 -126.0(5) . . . . no
C56 C61 C62 C64 176.7(5) . . . . no
C63 C61 C62 C64 0.9(8) . . . . no
C62 C61 C63 C65 -2.2(8) . . . . no
C56 C61 C63 C65 -177.8(5) . . . . no
C61 C62 C64 C66 0.6(10) . . . . no
C61 C63 C65 C66 2.0(9) . . . . no
C62 C64 C66 C67 -177.5(7) . . . . no
C62 C64 C66 C65 -0.8(10) . . . . no
C63 C65 C66 C67 175.7(7) . . . . no
C63 C65 C66 C64 -0.4(10) . . . . no
C64 C66 C67 C68 -152.1(8) . . . . no
C65 C66 C67 C68 31.7(12) . . . . no
C66 C67 C68 C69 172.1(9) . . . . no
C67 C68 C69 C70 177.0(12) . . . . no
C72 C71 C73 C75 -2.0(8) . . . . no
C57 C71 C73 C75 -177.6(5) . . . . no
C57 C71 C72 C74 177.6(4) . . . . no
C73 C71 C72 C74 1.8(7) . . . . no
C71 C72 C74 C76 -0.3(8) . . . . no
C71 C73 C75 C76 0.7(9) . . . . no
C72 C74 C76 C75 -1.0(8) . . . . no
C72 C74 C76 C77 -179.7(5) . . . . no
C73 C75 C76 C74 0.8(9) . . . . no
C73 C75 C76 C77 179.5(6) . . . . no
C74 C76 C77 C78 89.3(7) . . . . no
C75 C76 C77 C78 -89.3(7) . . . . no
C76 C77 C78 C79 178.4(5) . . . . no
C77 C78 C79 C80 -173.2(6) . . . . no
C58 C81 C83 C85 -175.6(5) . . . . no
C82 C81 C83 C85 0.4(7) . . . . no
C58 C81 C82 C84 176.0(4) . . . . no
C83 C81 C82 C84 -0.1(6) . . . . no
C81 C82 C84 C86 -0.2(7) . . . . no
C81 C83 C85 C86 -0.3(8) . . . . no
C82 C84 C86 C85 0.3(8) . . . . no
C82 C84 C86 C87 -179.4(5) . . . . no
C83 C85 C86 C84 0.0(8) . . . . no
C83 C85 C86 C87 179.6(6) . . . . no
C85 C86 C87 C88 88.8(9) . . . . no
C84 C86 C87 C88 -91.6(9) . . . . no
C86 C87 C88 C89 61.1(16) . . . . no
C87 C88 C89 C90 109(2) . . . . no
C59 C91 C92 C94 -175.3(5) . . . . no
C93 C91 C92 C94 0.7(8) . . . . no
C92 C91 C93 C95 0.0(7) . . . . no
C59 C91 C93 C95 176.1(4) . . . . no
C91 C92 C94 C96 -1.2(9) . . . . no
C91 C93 C95 C96 -0.3(8) . . . . no
C92 C94 C96 C95 0.8(9) . . . . no
C92 C94 C96 C97 -179.6(6) . . . . no
C93 C95 C96 C94 -0.1(8) . . . . no
C93 C95 C96 C97 -179.7(6) . . . . no
C95 C96 C97 C98 76.1(9) . . . . no
C94 C96 C97 C98 -103.5(8) . . . . no
C96 C97 C98 C99 -177.6(8) . . . . no
C97 C98 C99 C100 -179.4(12) . . . . no
C60 C101 C102 C104 -173.9(4) . . . . no
C102 C101 C103 C105 -0.9(7) . . . . no
C103 C101 C102 C104 1.1(7) . . . . no
C60 C101 C103 C105 174.3(4) . . . . no
C101 C102 C104 C106 -0.9(8) . . . . no
C101 C103 C105 C106 0.6(8) . . . . no
C102 C104 C106 C105 0.5(9) . . . . no
C102 C104 C106 C107 -179.9(5) . . . . no
C103 C105 C106 C104 -0.3(8) . . . . no
C103 C105 C106 C107 -179.9(5) . . . . no
C105 C106 C107 C10A 59.3(12) . . . . no
C104 C106 C107 C10A -120.3(10) . . . . no
C105 C106 C107 C108 -43.6(11) . . . . no
C104 C106 C107 C108 136.9(9) . . . . no
C10A C107 C108 C109 68.6(15) . . . . no
C106 C107 C108 C109 -174.9(11) . . . . no
C107 C108 C109 C110 178.0(14) . . . . no
C112 C111 C115 C114 -1.2(5) . . . . no
C116 C111 C112 C126 -2.5(7) . . . . no
Fe3 C111 C115 C114 60.9(3) . . . . no
C116 C111 C112 Fe3 -128.9(5) . . . . no
C112 C111 C116 C118 -117.2(5) . . . . no
C115 C111 C116 C117 -132.0(5) . . . . no
C115 C111 C116 C118 51.4(6) . . . . no
C112 C111 C115 C156 171.7(4) . . . . no
C112 C111 C115 Fe3 -62.1(3) . . . . no
C116 C111 C115 Fe3 127.7(4) . . . . no
Fe3 C111 C112 C113 -59.6(3) . . . . no
Fe3 C111 C112 C126 126.4(4) . . . . no
C115 C111 C112 Fe3 61.1(3) . . . . no
C116 C111 C112 C113 171.5(4) . . . . no
C112 C111 C116 C117 59.5(6) . . . . no
C116 C111 C115 C114 -171.4(4) . . . . no
C115 C111 C112 C126 -172.5(4) . . . . no
Fe3 C111 C115 C156 -126.2(4) . . . . no
C115 C111 C112 C113 1.5(5) . . . . no
C116 C111 C115 C156 1.5(7) . . . . no
Fe3 C111 C116 C118 145.1(4) . . . . no
Fe3 C111 C116 C117 -38.2(6) . . . . no
C111 C112 C126 C128 44.5(7) . . . . no
C113 C112 C126 C127 48.7(7) . . . . no
Fe3 C112 C113 C114 -59.2(3) . . . . no
C113 C112 C126 C128 -128.2(5) . . . . no
C126 C112 C113 Fe3 -128.2(5) . . . . no
C111 C112 C113 Fe3 58.0(3) . . . . no
Fe3 C112 C113 C136 126.9(4) . . . . no
Fe3 C112 C126 C127 -47.8(6) . . . . no
Fe3 C112 C126 C128 135.3(4) . . . . no
C126 C112 C113 C114 172.6(4) . . . . no
C111 C112 C113 C114 -1.2(5) . . . . no
C111 C112 C113 C136 -175.1(4) . . . . no
C126 C112 C113 C136 -1.2(7) . . . . no
C111 C112 C126 C127 -138.6(5) . . . . no
Fe3 C113 C114 C146 129.1(4) . . . . no
Fe3 C113 C136 C138 142.3(4) . . . . no
C136 C113 C114 C146 2.7(7) . . . . no
Fe3 C113 C114 C115 -59.2(3) . . . . no
Fe3 C113 C136 C137 -44.3(7) . . . . no
C136 C113 C114 Fe3 -126.4(4) . . . . no
C114 C113 C136 C137 47.8(7) . . . . no
C112 C113 C114 C115 0.5(5) . . . . no
C112 C113 C114 C146 -171.3(4) . . . . no
C112 C113 C114 Fe3 59.6(3) . . . . no
C114 C113 C136 C138 -125.7(5) . . . . no
C112 C113 C136 C137 -139.2(5) . . . . no
C136 C113 C114 C115 174.5(4) . . . . no
C112 C113 C136 C138 47.3(7) . . . . no
Fe3 C114 C146 C147 138.8(4) . . . . no
C146 C114 C115 Fe3 -128.2(4) . . . . no
Fe3 C114 C115 C156 127.6(4) . . . . no
C113 C114 C146 C148 -140.5(5) . . . . no
C146 C114 C115 C111 172.0(4) . . . . no
C115 C114 C146 C148 49.4(7) . . . . no
C146 C114 C115 C156 -0.6(7) . . . . no
C113 C114 C115 C111 0.5(5) . . . . no
C113 C114 C146 C147 43.7(6) . . . . no
C113 C114 C115 C156 -172.1(4) . . . . no
Fe3 C114 C115 C111 -59.9(3) . . . . no
C115 C114 C146 C147 -126.5(5) . . . . no
C113 C114 C115 Fe3 60.4(3) . . . . no
Fe3 C114 C146 C148 -45.4(6) . . . . no
Fe3 C115 C156 C158 -48.8(6) . . . . no
C111 C115 C156 C157 -130.9(5) . . . . no
C114 C115 C156 C158 -145.9(5) . . . . no
C114 C115 C156 C157 40.6(6) . . . . no
Fe3 C115 C156 C157 137.7(4) . . . . no
C111 C115 C156 C158 42.7(6) . . . . no
C111 C116 C117 C119 -179.6(4) . . . . no
C118 C116 C117 C119 -2.9(6) . . . . no
C117 C116 C118 C120 1.4(7) . . . . no
C111 C116 C118 C120 178.3(4) . . . . no
C116 C117 C119 C121 2.0(8) . . . . no
C116 C118 C120 C121 1.1(8) . . . . no
C117 C119 C121 C120 0.5(9) . . . . no
C117 C119 C121 C122 -177.0(6) . . . . no
C118 C120 C121 C122 175.6(6) . . . . no
C118 C120 C121 C119 -2.0(9) . . . . no
C119 C121 C122 C123 92.8(12) . . . . no
C119 C121 C122 C12C 124.5(12) . . . . no
C120 C121 C122 C12C -53.0(14) . . . . no
C120 C121 C122 C123 -84.7(12) . . . . no
C121 C122 C123 C124 -63(2) . . . . no
C12C C122 C123 C12D -98(5) . . . . no
C12C C122 C123 C124 -174(3) . . . . no
C121 C122 C123 C12C 111(2) . . . . no
C121 C122 C123 C12D 12(4) . . . . no
C122 C123 C124 C125 173.1(15) . . . . no
C12D C123 C124 C125 31.6(19) . . . . no
C122 C123 C124 C12D 142(2) . . . . no
C123 C124 C125 C12D -23.4(15) . . . . no
C112 C126 C127 C129 -177.0(5) . . . . no
C128 C126 C127 C129 0.0(7) . . . . no
C127 C126 C128 C130 0.9(8) . . . . no
C112 C126 C128 C130 178.0(5) . . . . no
C126 C127 C129 C131 -1.5(9) . . . . no
C126 C128 C130 C131 -0.3(10) . . . . no
C127 C129 C131 C132 -178.7(6) . . . . no
C127 C129 C131 C130 2.0(9) . . . . no
C128 C130 C131 C129 -1.2(10) . . . . no
C128 C130 C131 C132 179.5(6) . . . . no
C129 C131 C132 C13A -86.9(9) . . . . no
C130 C131 C132 C13A 92.4(9) . . . . no
C113 C136 C137 C139 -172.6(4) . . . . no
C113 C136 C138 C140 172.3(4) . . . . no
C138 C136 C137 C139 0.9(7) . . . . no
C137 C136 C138 C140 -1.5(7) . . . . no
C136 C137 C139 C141 0.6(7) . . . . no
C136 C138 C140 C141 0.7(7) . . . . no
C137 C139 C141 C140 -1.5(7) . . . . no
C137 C139 C141 C142 178.0(5) . . . . no
C138 C140 C141 C139 0.9(7) . . . . no
C138 C140 C141 C142 -178.7(5) . . . . no
C139 C141 C142 C143 -167.5(5) . . . . no
C140 C141 C142 C143 12.0(8) . . . . no
C141 C142 C143 C144 173.1(5) . . . . no
C142 C143 C144 C145 178.6(6) . . . . no
C114 C146 C148 C150 -177.2(4) . . . . no
C114 C146 C147 C149 178.4(4) . . . . no
C148 C146 C147 C149 2.4(7) . . . . no
C147 C146 C148 C150 -1.3(7) . . . . no
C146 C147 C149 C151 -1.6(7) . . . . no
C146 C148 C150 C151 -0.5(7) . . . . no
C147 C149 C151 C150 -0.3(7) . . . . no
C147 C149 C151 C152 179.1(5) . . . . no
C148 C150 C151 C149 1.3(8) . . . . no
C148 C150 C151 C152 -178.0(5) . . . . no
C149 C151 C152 C153 -110.2(7) . . . . no
C150 C151 C152 C153 69.1(8) . . . . no
C151 C152 C153 C154 163.8(5) . . . . no
C152 C153 C154 C155 169.5(6) . . . . no
C157 C156 C158 C160 2.4(7) . . . . no
C158 C156 C157 C159 -1.6(6) . . . . no
C115 C156 C158 C160 -171.3(5) . . . . no
C115 C156 C157 C159 172.3(4) . . . . no
C156 C157 C159 C161 -0.9(8) . . . . no
C156 C158 C160 C161 -0.7(8) . . . . no
C157 C159 C161 C160 2.7(9) . . . . no
C157 C159 C161 C162 -177.3(5) . . . . no
C158 C160 C161 C159 -1.9(9) . . . . no
C158 C160 C161 C162 178.1(5) . . . . no
C160 C161 C162 C163 87.0(8) . . . . no
C159 C161 C162 C163 -93.1(8) . . . . no
C161 C162 C163 C164 -80.5(8) . . . . no
C162 C163 C164 C165 -70.9(8) . . . . no
C167 C166 C170 C169 0.2(5) . . . . no
C167 C166 C170 C211 170.7(4) . . . . no
C167 C166 C171 C173 49.3(7) . . . . no
C167 C166 C170 Fe4 -60.5(3) . . . . no
C171 C166 C167 C168 170.4(4) . . . . no
C171 C166 C170 C211 1.3(7) . . . . no
C171 C166 C170 Fe4 130.2(5) . . . . no
Fe4 C166 C171 C173 -46.4(7) . . . . no
C167 C166 C171 C172 -120.7(5) . . . . no
C171 C166 C167 Fe4 -131.1(4) . . . . no
C170 C166 C171 C172 47.2(7) . . . . no
C171 C166 C170 C169 -169.2(4) . . . . no
C170 C166 C171 C173 -142.8(5) . . . . no
Fe4 C166 C171 C172 143.6(4) . . . . no
Fe4 C166 C170 C169 60.7(3) . . . . no
Fe4 C166 C170 C211 -128.9(5) . . . . no
C171 C166 C167 C181 -1.8(7) . . . . no
C170 C166 C167 C181 -171.8(4) . . . . no
Fe4 C166 C167 C181 129.3(5) . . . . no
C170 C166 C167 Fe4 59.0(3) . . . . no
Fe4 C166 C167 C168 -58.5(3) . . . . no
C170 C166 C167 C168 0.5(5) . . . . no
C166 C167 C168 C169 -0.9(5) . . . . no
Fe4 C167 C168 C191 131.4(4) . . . . no
C166 C167 C168 Fe4 58.8(3) . . . . no
Fe4 C167 C181 C183 144.7(4) . . . . no
C166 C167 C181 C182 -135.6(5) . . . . no
C166 C167 C168 C191 -169.7(4) . . . . no
C181 C167 C168 Fe4 -128.7(4) . . . . no
C181 C167 C168 C169 171.5(4) . . . . no
C181 C167 C168 C191 2.7(7) . . . . no
C168 C167 C181 C183 -122.4(5) . . . . no
Fe4 C167 C168 C169 -59.8(3) . . . . no
C168 C167 C181 C182 53.4(6) . . . . no
C166 C167 C181 C183 48.6(7) . . . . no
Fe4 C167 C181 C182 -39.5(6) . . . . no
C191 C168 C169 Fe4 -130.0(4) . . . . no
C167 C168 C169 C170 1.0(5) . . . . no
C167 C168 C169 C201 -174.2(4) . . . . no
Fe4 C168 C169 C201 124.3(5) . . . . no
C167 C168 C169 Fe4 61.6(3) . . . . no
C167 C168 C191 C192 51.8(6) . . . . no
C167 C168 C191 C193 -132.3(5) . . . . no
C169 C168 C191 C192 -114.9(5) . . . . no
C191 C168 C169 C170 169.5(4) . . . . no
C191 C168 C169 C201 -5.7(7) . . . . no
Fe4 C168 C191 C192 149.6(4) . . . . no
Fe4 C168 C191 C193 -34.6(7) . . . . no
Fe4 C168 C169 C170 -60.6(3) . . . . no
C169 C168 C191 C193 61.0(6) . . . . no
C168 C169 C170 C166 -0.7(5) . . . . no
C168 C169 C170 Fe4 61.1(3) . . . . no
C201 C169 C170 C166 174.5(4) . . . . no
C168 C169 C170 C211 -171.2(4) . . . . no
C201 C169 C170 Fe4 -123.7(5) . . . . no
Fe4 C169 C201 C203 -52.0(6) . . . . no
C168 C169 C201 C202 40.4(6) . . . . no
C168 C169 C201 C203 -145.8(5) . . . . no
C170 C169 C201 C202 -133.9(5) . . . . no
C170 C169 C201 C203 39.9(7) . . . . no
C201 C169 C170 C211 4.0(7) . . . . no
Fe4 C169 C201 C202 134.2(4) . . . . no
Fe4 C169 C170 C166 -61.8(3) . . . . no
Fe4 C169 C170 C211 127.7(5) . . . . no
Fe4 C170 C211 C212 139.4(4) . . . . no
Fe4 C170 C211 C213 -47.9(6) . . . . no
C166 C170 C211 C212 -123.7(5) . . . . no
C166 C170 C211 C213 49.0(7) . . . . no
C169 C170 C211 C212 45.2(7) . . . . no
C169 C170 C211 C213 -142.1(5) . . . . no
C166 C171 C172 C174 167.2(5) . . . . no
C173 C171 C172 C174 -3.4(7) . . . . no
C166 C171 C173 C175 -166.2(5) . . . . no
C172 C171 C173 C175 3.8(7) . . . . no
C171 C172 C174 C176 -0.2(9) . . . . no
C171 C173 C175 C176 -0.6(7) . . . . no
C172 C174 C176 C175 3.3(9) . . . . no
C172 C174 C176 C177 -177.9(6) . . . . no
C173 C175 C176 C174 -3.0(7) . . . . no
C173 C175 C176 C177 178.3(5) . . . . no
C174 C176 C177 C178 -90.6(7) . . . . no
C175 C176 C177 C178 88.1(6) . . . . no
C176 C177 C178 C179 177.4(5) . . . . no
C177 C178 C179 C180 -179.7(6) . . . . no
C167 C181 C182 C184 -175.4(5) . . . . no
C183 C181 C182 C184 0.5(7) . . . . no
C167 C181 C183 C185 176.1(5) . . . . no
C182 C181 C183 C185 0.1(8) . . . . no
C181 C182 C184 C186 -1.7(8) . . . . no
C181 C183 C185 C186 0.7(9) . . . . no
C182 C184 C186 C185 2.4(9) . . . . no
C182 C184 C186 C187 179.4(6) . . . . no
C183 C185 C186 C184 -1.8(10) . . . . no
C183 C185 C186 C187 -178.9(6) . . . . no
C184 C186 C187 C188 -100.5(9) . . . . no
C185 C186 C187 C188 76.4(9) . . . . no
C186 C187 C188 C189 -173.0(9) . . . . no
C187 C188 C189 C190 75.0(14) . . . . no
C168 C191 C192 C194 173.3(4) . . . . no
C193 C191 C192 C194 -2.9(6) . . . . no
C168 C191 C193 C195 -173.3(4) . . . . no
C192 C191 C193 C195 2.6(6) . . . . no
C191 C192 C194 C196 0.2(7) . . . . no
C191 C193 C195 C196 0.3(7) . . . . no
C192 C194 C196 C195 2.7(6) . . . . no
C192 C194 C196 C197 -174.9(4) . . . . no
C193 C195 C196 C194 -2.9(6) . . . . no
C193 C195 C196 C197 174.7(4) . . . . no
C194 C196 C197 C198 -18.9(6) . . . . no
C195 C196 C197 C198 163.7(4) . . . . no
C196 C197 C198 C199 -177.2(4) . . . . no
C197 C198 C199 C200 -179.5(5) . . . . no
C169 C201 C202 C204 174.6(4) . . . . no
C203 C201 C202 C204 0.4(6) . . . . no
C169 C201 C203 C205 -174.0(4) . . . . no
C202 C201 C203 C205 0.0(6) . . . . no
C201 C202 C204 C206 -0.7(7) . . . . no
C201 C203 C205 C206 -0.2(7) . . . . no
C202 C204 C206 C205 0.5(7) . . . . no
C202 C204 C206 C207 178.8(5) . . . . no
C203 C205 C206 C204 0.0(7) . . . . no
C203 C205 C206 C207 -178.3(5) . . . . no
C204 C206 C207 C208 -96.8(6) . . . . no
C205 C206 C207 C208 81.4(7) . . . . no
C206 C207 C208 C209 -175.8(6) . . . . no
C207 C208 C209 C210 176.6(7) . . . . no
C170 C211 C212 C214 174.2(4) . . . . no
C213 C211 C212 C214 1.2(7) . . . . no
C170 C211 C213 C215 -175.6(4) . . . . no
C212 C211 C213 C215 -2.7(7) . . . . no
C211 C212 C214 C216 0.0(7) . . . . no
C211 C213 C215 C216 3.1(7) . . . . no
C212 C214 C216 C215 0.3(7) . . . . no
C212 C214 C216 C217 -179.1(5) . . . . no
C213 C215 C216 C214 -1.8(7) . . . . no
C213 C215 C216 C217 177.6(5) . . . . no
C214 C216 C217 C218 90.7(6) . . . . no
C215 C216 C217 C218 -88.7(6) . . . . no
C216 C217 C218 C219 63.9(7) . . . . no
C217 C218 C219 C220 65.9(8) . . . . 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_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7 Se3 0.9300 2.8600 3.688(6) 148.00 . yes
C27 H27 Se1 0.9300 2.7300 3.526(7) 144.00 . yes
C37 H37 Se4 0.9300 2.9500 3.288(5) 103.00 . yes
C63 H63 Se4 0.9300 2.8600 3.306(5) 111.00 . yes
C73 H73 Se2 0.9300 2.9600 3.762(5) 145.00 . yes
C83 H83 Se2 0.9300 2.9200 3.259(5) 103.00 . yes
C87 H87B Se1 0.9700 2.8600 3.811(7) 167.00 2_665 yes
C92 H92 Se3 0.9300 2.9100 3.751(7) 150.00 . yes
C117 H117 Se8 0.9300 2.8900 3.705(4) 146.00 . yes
C127 H127 Se7 0.9300 2.9300 3.710(4) 142.00 . yes
C137 H137 Se7 0.9300 2.8800 3.286(5) 108.00 . yes
C148 H148 Se5 0.9300 2.8700 3.631(5) 140.00 . yes
C193 H193 Se6 0.9300 2.7900 3.581(5) 143.00 . yes
C213 H213 Se7 0.9300 2.7400 3.499(4) 139.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.028 0.120 0.133 7 0 ' '
2 0.365 0.335 0.910 91 23 ' '
3 0.500 0.000 0.000 117 30 ' '
4 0.461 0.354 0.761 8 0 ' '
5 0.491 0.333 0.258 7 0 ' '
6 0.509 0.667 0.742 7 0 ' '
7 0.635 0.665 0.089 91 23 ' '
8 0.539 0.646 0.239 9 0 ' '
9 0.972 0.880 0.867 7 0 ' '
_platon_squeeze_details          
;
With the aid of PLATON three solvent accessible area was found, but it was
impossible to refine any reasonable molecules from difference Fourier peaks.
Therefore the midpoints, the sizes and the numbers of electrons in the voids
were refined and the contribution to the calculated structure factors of
the disordered solvent is taken into account by back-Fourier transformation
with the program SQUEEZE (Sluis and Spek, 1990). The voids are found around 
(0.365  0.335  0.910), (0.500  0.000  0.000) and (0.635  0.665  0.089) 
the sizes are 91, 117 and 91 Å³, 
and 23, 30 and 23 e⁻ respectively were detected.(Whole Cell)
This electron number corresponds roughly to three acetonitrile molecules.
;
# start Validation Reply Form
_vrf_PLAT029_6b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.947       
RESPONSE: Crystals were weakly diffracting. Resolution had to be 
restricted to 0.85 angstroms.
;

# end Validation Reply Form 
#===END

#===END
_database_code_depnum_ccdc_archive 'CCDC 996977'
