# Electronic Supplementary Material (ESI) for Chemical Science.
# 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
#  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_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H130 Fe2 O4 P4, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C116 H134 Cl4 Fe2 O4 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1969.61
_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
P P 0.2955 0.4335 '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'
Fe Fe -1.1336 3.1974 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   16.5044(2)
_cell_length_b                   23.0305(2)
_cell_length_c                   28.6494(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.041(1)
_cell_angle_gamma                90
_cell_volume                     10564.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    38957
_cell_measurement_theta_min      3.1775
_cell_measurement_theta_max      76.0550
_cell_special_details            
;
;

_exptl_crystal_description       Bars
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.4717
_exptl_crystal_size_mid          0.2226
_exptl_crystal_size_min          0.0923
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4168
_exptl_absorpt_coefficient_mu    4.097
_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, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.47343
_exptl_absorpt_correction_T_max  1.00000

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.(1)
_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_detector_area_resol_mean 10.3546

# number of measured reflections (redundant set)
_diffrn_reflns_number            60294
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         76.24
_diffrn_reflns_theta_full        76.24
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10951
# number of observed reflections (> n sig(I))
_reflns_number_gt                10412
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_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)+(0.0641P)²+11.5859P] 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         10951
_refine_ls_number_parameters     614
_refine_ls_number_restraints     27
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.055

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

# 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
Fe1 Fe Uani 0.45784(2) 0.11416(1) 0.62028(1) 1.000 0.0177(1) . .
P1 P Uani 0.48347(3) 0.08258(2) 0.70015(1) 1.000 0.0225(1) . .
P2 P Uani 0.43320(3) 0.14136(2) 0.74721(1) 1.000 0.0275(1) . .
O1 O Uani 0.30414(9) 0.17085(7) 0.62845(5) 1.000 0.0366(4) . .
O2 O Uani 0.54853(9) 0.22104(6) 0.65140(5) 1.000 0.0346(4) . .
C1 C Uani 0.36420(11) 0.14738(8) 0.62607(6) 1.000 0.0251(5) . .
C2 C Uani 0.51429(11) 0.17822(8) 0.64012(6) 1.000 0.0243(5) . .
C3 C Uani 0.54661(10) 0.07027(7) 0.59021(5) 1.000 0.0199(4) . .
C4 C Uani 0.49586(10) 0.10821(7) 0.55443(5) 1.000 0.0194(4) . .
C5 C Uani 0.41110(10) 0.09018(7) 0.54694(5) 1.000 0.0188(4) . .
C6 C Uani 0.40853(10) 0.04021(7) 0.57741(5) 1.000 0.0190(4) . .
C7 C Uani 0.49287(10) 0.02671(7) 0.60224(5) 1.000 0.0194(4) . .
C8 C Uani 0.63915(10) 0.07199(7) 0.60579(6) 1.000 0.0216(5) . .
C9 C Uani 0.68184(11) 0.07507(8) 0.65414(6) 1.000 0.0264(5) . .
C10 C Uani 0.76864(12) 0.07342(9) 0.66716(7) 1.000 0.0321(5) . .
C11 C Uani 0.81502(12) 0.06916(9) 0.63298(8) 1.000 0.0320(6) . .
C12 C Uani 0.77235(12) 0.06652(8) 0.58450(7) 1.000 0.0302(5) . .
C13 C Uani 0.68594(11) 0.06810(8) 0.57118(6) 1.000 0.0258(5) . .
C14 C Uani 0.52877(10) 0.15138(7) 0.52516(6) 1.000 0.0206(4) . .
C15 C Uani 0.58924(12) 0.19284(8) 0.54434(6) 1.000 0.0263(5) . .
C16 C Uani 0.62120(12) 0.22904(8) 0.51437(6) 1.000 0.0293(5) . .
C17 C Uani 0.59462(12) 0.22541(8) 0.46439(6) 1.000 0.0258(5) . .
C18 C Uani 0.53513(12) 0.18309(8) 0.44549(6) 1.000 0.0259(5) . .
C19 C Uani 0.50250(11) 0.14702(8) 0.47504(6) 1.000 0.0230(4) . .
C20 C Uani 0.33965(11) 0.11380(7) 0.50994(6) 1.000 0.0201(4) . .
C21 C Uani 0.32770(11) 0.17309(8) 0.50166(6) 1.000 0.0244(4) . .
C22 C Uani 0.26406(12) 0.19331(8) 0.46385(6) 1.000 0.0269(5) . .
C23 C Uani 0.20983(11) 0.15522(8) 0.43383(6) 1.000 0.0258(5) . .
C24 C Uani 0.22235(12) 0.09597(9) 0.44207(6) 1.000 0.0289(5) . .
C25 C Uani 0.28608(11) 0.07540(8) 0.47933(6) 1.000 0.0252(5) . .
C26 C Uani 0.33320(10) 0.00408(7) 0.57535(5) 1.000 0.0214(4) . .
C27 C Uani 0.26134(12) 0.02550(9) 0.58620(7) 1.000 0.0322(6) . .
C28 C Uani 0.19061(13) -0.00915(10) 0.58099(8) 1.000 0.0387(7) . .
C29 C Uani 0.18873(13) -0.06584(9) 0.56443(7) 1.000 0.0340(6) . .
C30 C Uani 0.26032(13) -0.08694(8) 0.55280(7) 1.000 0.0310(5) . .
C31 C Uani 0.33179(11) -0.05292(8) 0.55871(6) 1.000 0.0250(5) . .
C32 C Uani 0.52038(11) -0.02652(7) 0.63077(6) 1.000 0.0213(4) . .
C33 C Uani 0.47361(11) -0.05198(8) 0.65981(6) 1.000 0.0241(4) . .
C34 C Uani 0.49921(13) -0.10401(8) 0.68373(6) 1.000 0.0289(5) . .
C35 C Uani 0.57175(13) -0.13224(8) 0.67940(7) 1.000 0.0322(5) . .
C36 C Uani 0.61753(12) -0.10714(8) 0.64975(7) 1.000 0.0317(5) . .
C37 C Uani 0.59327(11) -0.05519(8) 0.62595(6) 1.000 0.0259(5) . .
C38 C Uani 0.90905(13) 0.06630(11) 0.64849(9) 1.000 0.0458(7) . .
C39 C Uani 0.94111(15) 0.00408(12) 0.66333(11) 1.000 0.0540(8) . .
C40 C Uani 1.03477(16) 0.00150(14) 0.68258(13) 1.000 0.0645(10) . .
C41 C Uani 1.0651(2) -0.05968(17) 0.69545(18) 1.000 0.0886(16) . .
C42 C Uani 0.62829(13) 0.26548(8) 0.43194(7) 1.000 0.0311(6) . .
C43 C Uani 0.66801(12) 0.23456(8) 0.39603(7) 1.000 0.0293(5) . .
C44 C Uani 0.69891(13) 0.27653(9) 0.36305(7) 1.000 0.0332(6) . .
C45 C Uani 0.74502(16) 0.24672(12) 0.33033(9) 1.000 0.0471(8) . .
C46 C Uani 0.14196(12) 0.17697(9) 0.39202(6) 1.000 0.0307(5) . .
C47 C Uani 0.17079(11) 0.17764(8) 0.34535(6) 1.000 0.0268(5) . .
C48 C Uani 0.10423(11) 0.19723(9) 0.30138(6) 1.000 0.0301(5) . .
C49 C Uani 0.13757(13) 0.19973(10) 0.25657(7) 1.000 0.0368(6) . .
C50 C Uani 0.11104(16) -0.10277(12) 0.55945(10) 1.000 0.0481(8) . .
C51 C Uani 0.05593(14) -0.10583(11) 0.50912(10) 1.000 0.0448(7) . .
C52 C Uani -0.02498(16) -0.13985(14) 0.50666(13) 1.000 0.0629(10) . .
C53 C Uani -0.07810(19) -0.14775(17) 0.45632(16) 1.000 0.0855(13) . .
C54 C Uani 0.60035(15) -0.18883(9) 0.70518(8) 1.000 0.0428(7) . .
C55A C Uani 0.5698(8) -0.2416(4) 0.6765(4) 0.500 0.102(4) . .
C55B C Uani 0.5943(4) -0.2407(3) 0.6721(3) 0.500 0.0431(18) . .
C56A C Uani 0.6127(7) -0.2953(3) 0.7051(3) 0.500 0.068(2) . .
C56B C Uani 0.6334(5) -0.3015(4) 0.6915(3) 0.500 0.071(3) . .
C57A C Uani 0.6159(6) -0.3467(3) 0.6743(4) 0.500 0.112(4) . .
C57B C Uani 0.5786(5) -0.3180(4) 0.7247(3) 0.500 0.097(3) . .
Cl1 Cl Uani 0.29469(4) -0.08452(3) 0.70635(3) 1.000 0.0553(2) . .
Cl2 Cl Uani 0.26249(4) 0.03917(3) 0.71335(2) 1.000 0.0538(2) . .
C58 C Uani 0.32185(16) -0.02066(11) 0.74061(8) 1.000 0.0474(7) . .
H9 H Uiso 0.65210 0.07820 0.67780 1.000 0.0320 calc R
H10 H Uiso 0.79620 0.07520 0.69960 1.000 0.0390 calc R
H12 H Uiso 0.80230 0.06370 0.56100 1.000 0.0360 calc R
H13 H Uiso 0.65860 0.06660 0.53880 1.000 0.0310 calc R
H15 H Uiso 0.60840 0.19630 0.57750 1.000 0.0320 calc R
H16 H Uiso 0.66140 0.25640 0.52800 1.000 0.0350 calc R
H18 H Uiso 0.51700 0.17900 0.41230 1.000 0.0310 calc R
H19 H Uiso 0.46250 0.11950 0.46140 1.000 0.0280 calc R
H21 H Uiso 0.36250 0.19950 0.52150 1.000 0.0290 calc R
H22 H Uiso 0.25770 0.23310 0.45860 1.000 0.0320 calc R
H24 H Uiso 0.18730 0.06970 0.42220 1.000 0.0350 calc R
H25 H Uiso 0.29330 0.03560 0.48400 1.000 0.0300 calc R
H27 H Uiso 0.26040 0.06350 0.59710 1.000 0.0390 calc R
H28 H Uiso 0.14340 0.00610 0.58880 1.000 0.0460 calc R
H30 H Uiso 0.26040 -0.12450 0.54080 1.000 0.0370 calc R
H31 H Uiso 0.37930 -0.06840 0.55150 1.000 0.0300 calc R
H33 H Uiso 0.42490 -0.03410 0.66330 1.000 0.0290 calc R
H34 H Uiso 0.46720 -0.12020 0.70300 1.000 0.0350 calc R
H36 H Uiso 0.66550 -0.12560 0.64580 1.000 0.0380 calc R
H37 H Uiso 0.62540 -0.03920 0.60670 1.000 0.0310 calc R
H38A H Uiso 0.92870 0.09240 0.67550 1.000 0.0550 calc R
H38B H Uiso 0.93220 0.07940 0.62220 1.000 0.0550 calc R
H39A H Uiso 0.91450 -0.01020 0.68780 1.000 0.0650 calc R
H39B H Uiso 0.92510 -0.02130 0.63560 1.000 0.0650 calc R
H40A H Uiso 1.06160 0.01670 0.65850 1.000 0.0770 calc R
H40B H Uiso 1.05080 0.02590 0.71090 1.000 0.0770 calc R
H41A H Uiso 1.12460 -0.05950 0.70780 1.000 0.1330 calc R
H41B H Uiso 1.05080 -0.08370 0.66730 1.000 0.1330 calc R
H41C H Uiso 1.03910 -0.07480 0.71950 1.000 0.1330 calc R
H42A H Uiso 0.66960 0.29090 0.45170 1.000 0.0370 calc R
H42B H Uiso 0.58300 0.28970 0.41430 1.000 0.0370 calc R
H43A H Uiso 0.71460 0.21140 0.41350 1.000 0.0350 calc R
H43B H Uiso 0.62740 0.20840 0.37660 1.000 0.0350 calc R
H44A H Uiso 0.65150 0.29730 0.34360 1.000 0.0400 calc R
H44B H Uiso 0.73570 0.30480 0.38260 1.000 0.0400 calc R
H45A H Uiso 0.76330 0.27510 0.31060 1.000 0.0710 calc R
H45B H Uiso 0.70850 0.21940 0.31020 1.000 0.0710 calc R
H45C H Uiso 0.79260 0.22660 0.34940 1.000 0.0710 calc R
H46A H Uiso 0.12590 0.21590 0.39900 1.000 0.0370 calc R
H46B H Uiso 0.09330 0.15220 0.38810 1.000 0.0370 calc R
H47A H Uiso 0.18910 0.13890 0.33940 1.000 0.0320 calc R
H47B H Uiso 0.21860 0.20330 0.34940 1.000 0.0320 calc R
H48A H Uiso 0.05740 0.17050 0.29600 1.000 0.0360 calc R
H48B H Uiso 0.08410 0.23540 0.30750 1.000 0.0360 calc R
H49A H Uiso 0.09400 0.21220 0.22980 1.000 0.0550 calc R
H49B H Uiso 0.15670 0.16190 0.25010 1.000 0.0550 calc R
H49C H Uiso 0.18320 0.22670 0.26150 1.000 0.0550 calc R
H50A H Uiso 0.12790 -0.14190 0.57020 1.000 0.0580 calc R
H50B H Uiso 0.07860 -0.08740 0.58070 1.000 0.0580 calc R
H51A H Uiso 0.08660 -0.12420 0.48820 1.000 0.0540 calc R
H51B H Uiso 0.04190 -0.06670 0.49730 1.000 0.0540 calc R
H52A H Uiso -0.01080 -0.17780 0.52100 1.000 0.0760 calc R
H52B H Uiso -0.05750 -0.11970 0.52560 1.000 0.0760 calc R
H53A H Uiso -0.12740 -0.16930 0.45740 1.000 0.1280 calc R
H53B H Uiso -0.04700 -0.16850 0.43740 1.000 0.1280 calc R
H53C H Uiso -0.09380 -0.11040 0.44210 1.000 0.1280 calc R
H54A H Uiso 0.66090 -0.18950 0.71400 0.500 0.0510 calc .
H54B H Uiso 0.58140 -0.19000 0.73470 0.500 0.0510 calc .
H54C H Uiso 0.56650 -0.19690 0.72780 0.500 0.0510 . .
H54D H Uiso 0.65780 -0.18470 0.72340 0.500 0.0510 . .
H55A H Uiso 0.58360 -0.23960 0.64550 0.500 0.1220 calc .
H55B H Uiso 0.50960 -0.24470 0.67110 0.500 0.1220 calc .
H55C H Uiso 0.61950 -0.22940 0.64620 0.500 0.0510 calc .
H55D H Uiso 0.53550 -0.24710 0.65780 0.500 0.0510 calc .
H56A H Uiso 0.66910 -0.28480 0.72190 0.500 0.0810 calc .
H56B H Uiso 0.58260 -0.30560 0.72910 0.500 0.0810 calc .
H56C H Uiso 0.62900 -0.32930 0.66570 0.500 0.0850 calc .
H56D H Uiso 0.69140 -0.29770 0.70890 0.500 0.0850 calc .
H57A H Uiso 0.64060 -0.37880 0.69410 0.500 0.1670 calc .
H57B H Uiso 0.64890 -0.33770 0.65190 0.500 0.1670 calc .
H57C H Uiso 0.56030 -0.35680 0.65700 0.500 0.1670 calc .
H57D H Uiso 0.59770 -0.35410 0.74030 0.500 0.1450 calc .
H57E H Uiso 0.52200 -0.32220 0.70630 0.500 0.1450 calc .
H57F H Uiso 0.58140 -0.28820 0.74840 0.500 0.1450 calc .
H58A H Uiso 0.31280 -0.02650 0.77250 1.000 0.0570 calc R
H58B H Uiso 0.38070 -0.01260 0.74410 1.000 0.0570 calc 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 P1 2.3396(5) . . yes
Fe1 C1 1.7680(19) . . yes
Fe1 C2 1.7638(18) . . yes
Fe1 C3 2.1267(16) . . yes
Fe1 C4 2.1322(15) . . yes
Fe1 C5 2.1281(14) . . yes
Fe1 C6 2.1416(16) . . yes
Fe1 C7 2.1914(16) . . yes
Cl1 C58 1.765(3) . . yes
Cl2 C58 1.760(3) . . yes
P1 P2 2.2094(6) . . yes
P1 P2 2.2344(6) . 2_656 yes
P2 P2 2.1717(7) . 2_656 yes
O1 C1 1.146(2) . . yes
O2 C2 1.144(2) . . yes
C3 C7 1.435(2) . . no
C3 C4 1.449(2) . . no
C3 C8 1.484(2) . . no
C4 C14 1.486(2) . . no
C4 C5 1.425(2) . . no
C5 C6 1.451(2) . . no
C5 C20 1.485(2) . . no
C6 C26 1.485(2) . . no
C6 C7 1.435(2) . . no
C7 C32 1.482(2) . . no
C8 C9 1.395(2) . . no
C8 C13 1.400(2) . . no
C9 C10 1.391(3) . . no
C10 C11 1.385(3) . . no
C11 C12 1.398(3) . . no
C11 C38 1.509(3) . . no
C12 C13 1.385(3) . . no
C14 C19 1.399(2) . . no
C14 C15 1.394(3) . . no
C15 C16 1.389(3) . . no
C16 C17 1.395(2) . . no
C17 C18 1.396(3) . . no
C17 C42 1.508(3) . . no
C18 C19 1.385(3) . . no
C20 C25 1.399(2) . . no
C20 C21 1.392(2) . . no
C21 C22 1.393(3) . . no
C22 C23 1.392(3) . . no
C23 C24 1.392(3) . . no
C23 C46 1.513(3) . . no
C24 C25 1.388(3) . . no
C26 C27 1.388(3) . . no
C26 C31 1.395(2) . . no
C27 C28 1.392(3) . . no
C28 C29 1.387(3) . . no
C29 C50 1.516(3) . . no
C29 C30 1.391(3) . . no
C30 C31 1.392(3) . . no
C32 C33 1.394(3) . . no
C32 C37 1.408(3) . . no
C33 C34 1.394(3) . . no
C34 C35 1.394(3) . . no
C35 C54 1.516(3) . . no
C35 C36 1.392(3) . . no
C36 C37 1.387(3) . . no
C38 C39 1.551(4) . . no
C39 C40 1.511(4) . . no
C40 C41 1.511(5) . . no
C42 C43 1.524(3) . . no
C43 C44 1.524(3) . . no
C44 C45 1.508(3) . . no
C46 C47 1.524(2) . . no
C47 C48 1.525(2) . . no
C48 C49 1.516(3) . . no
C50 C51 1.508(4) . . no
C51 C52 1.535(4) . . no
C52 C53 1.506(6) . . no
C54 C55B 1.513(8) . . no
C54 C55A 1.485(10) . . no
C55A C56A 1.556(13) . . no
C55A C55B 0.452(15) . . no
C55B C56A 1.558(11) . . no
C55B C56B 1.585(11) . . no
C56A C57A 1.485(12) . . no
C56A C56B 0.595(13) . . no
C56A C57B 1.029(13) . . no
C56B C57B 1.512(12) . . no
C56B C57A 1.158(12) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C27 H27 0.9300 . . no
C28 H28 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31 0.9300 . . no
C33 H33 0.9300 . . no
C34 H34 0.9300 . . no
C36 H36 0.9300 . . no
C37 H37 0.9300 . . no
C38 H38A 0.9700 . . no
C38 H38B 0.9700 . . no
C39 H39A 0.9700 . . no
C39 H39B 0.9700 . . no
C40 H40B 0.9700 . . no
C40 H40A 0.9700 . . no
C41 H41C 0.9600 . . no
C41 H41A 0.9600 . . no
C41 H41B 0.9600 . . no
C42 H42B 0.9700 . . no
C42 H42A 0.9700 . . no
C43 H43B 0.9700 . . no
C43 H43A 0.9700 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C45 H45A 0.9600 . . no
C45 H45C 0.9600 . . no
C45 H45B 0.9600 . . no
C46 H46B 0.9700 . . no
C46 H46A 0.9700 . . no
C47 H47A 0.9700 . . no
C47 H47B 0.9700 . . no
C48 H48B 0.9700 . . no
C48 H48A 0.9700 . . no
C49 H49C 0.9600 . . no
C49 H49A 0.9600 . . no
C49 H49B 0.9600 . . no
C50 H50A 0.9700 . . no
C50 H50B 0.9700 . . no
C51 H51B 0.9700 . . no
C51 H51A 0.9700 . . no
C52 H52B 0.9700 . . no
C52 H52A 0.9700 . . no
C53 H53C 0.9600 . . no
C53 H53B 0.9600 . . no
C53 H53A 0.9600 . . no
C54 H54A 0.9700 . . no
C54 H54D 0.9700 . . no
C54 H54B 0.9700 . . no
C54 H54C 0.9700 . . no
C55A H55D 0.6900 . . no
C55A H55A 0.9700 . . no
C55A H55B 0.9700 . . no
C55B H55C 0.9700 . . no
C55B H55A 0.7400 . . no
C55B H55D 0.9700 . . no
C56A H56D 1.2800 . . no
C56A H56B 0.9700 . . no
C56A H56A 0.9700 . . no
C56B H56A 1.0000 . . no
C56B H56C 0.9700 . . no
C56B H56D 0.9700 . . no
C57A H56C 0.5400 . . no
C57A H57C 0.9600 . . no
C57A H57A 0.9600 . . no
C57A H57B 0.9600 . . no
C57B H56B 0.3100 . . no
C57B H57F 0.9600 . . no
C57B H57D 0.9600 . . no
C57B H57E 0.9600 . . no
C58 H58A 0.9700 . . no
C58 H58B 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
P1 Fe1 C1 89.86(6) . . . yes
P1 Fe1 C2 89.36(6) . . . yes
P1 Fe1 C3 105.64(4) . . . yes
P1 Fe1 C4 145.41(5) . . . yes
P1 Fe1 C5 145.21(5) . . . yes
P1 Fe1 C6 105.49(4) . . . yes
P1 Fe1 C7 87.11(4) . . . yes
C1 Fe1 C2 90.75(9) . . . yes
C1 Fe1 C3 161.34(7) . . . yes
C1 Fe1 C4 124.22(7) . . . yes
C1 Fe1 C5 95.11(7) . . . yes
C1 Fe1 C6 100.29(7) . . . yes
C1 Fe1 C7 134.95(8) . . . yes
C2 Fe1 C3 99.57(8) . . . yes
C2 Fe1 C4 95.34(7) . . . yes
C2 Fe1 C5 124.88(7) . . . yes
C2 Fe1 C6 161.36(7) . . . yes
C2 Fe1 C7 134.09(8) . . . yes
C3 Fe1 C4 39.78(6) . . . yes
C3 Fe1 C5 66.23(6) . . . yes
C3 Fe1 C6 65.98(6) . . . yes
C3 Fe1 C7 38.79(6) . . . yes
C4 Fe1 C5 39.07(6) . . . yes
C4 Fe1 C6 66.04(6) . . . yes
C4 Fe1 C7 65.24(6) . . . yes
C5 Fe1 C6 39.74(6) . . . yes
C5 Fe1 C7 65.28(6) . . . yes
C6 Fe1 C7 38.67(6) . . . yes
Fe1 P1 P2 113.63(2) . . . yes
Fe1 P1 P2 114.04(2) . . 2_656 yes
P2 P1 P2 58.51(2) . . 2_656 yes
P1 P2 P1 77.28(2) . . 2_656 yes
P1 P2 P2 61.32(2) . . 2_656 yes
P1 P2 P2 60.17(2) 2_656 . 2_656 yes
Fe1 C1 O1 176.90(17) . . . yes
Fe1 C2 O2 177.00(16) . . . yes
Fe1 C3 C4 70.32(9) . . . yes
Fe1 C3 C7 73.04(9) . . . yes
Fe1 C3 C8 128.70(11) . . . yes
C4 C3 C7 107.85(14) . . . no
C4 C3 C8 124.94(14) . . . no
C7 C3 C8 126.67(14) . . . no
Fe1 C4 C3 69.91(8) . . . yes
Fe1 C4 C5 70.31(8) . . . yes
Fe1 C4 C14 133.06(11) . . . yes
C3 C4 C5 107.99(14) . . . no
C3 C4 C14 125.11(15) . . . no
C5 C4 C14 126.16(14) . . . no
Fe1 C5 C4 70.62(8) . . . yes
Fe1 C5 C6 70.63(8) . . . yes
Fe1 C5 C20 130.16(12) . . . yes
C4 C5 C6 108.15(13) . . . no
C4 C5 C20 125.56(14) . . . no
C6 C5 C20 125.88(15) . . . no
Fe1 C6 C5 69.63(9) . . . yes
Fe1 C6 C7 72.55(9) . . . yes
Fe1 C6 C26 131.78(11) . . . yes
C5 C6 C7 107.67(14) . . . no
C5 C6 C26 124.52(14) . . . no
C7 C6 C26 126.88(14) . . . no
Fe1 C7 C3 68.17(9) . . . yes
Fe1 C7 C6 68.79(9) . . . yes
Fe1 C7 C32 133.87(11) . . . yes
C3 C7 C6 108.13(13) . . . no
C3 C7 C32 125.88(15) . . . no
C6 C7 C32 125.66(15) . . . no
C3 C8 C9 122.34(15) . . . no
C3 C8 C13 119.32(15) . . . no
C9 C8 C13 118.30(16) . . . no
C8 C9 C10 120.28(17) . . . no
C9 C10 C11 121.50(18) . . . no
C10 C11 C12 118.29(19) . . . no
C10 C11 C38 120.0(2) . . . no
C12 C11 C38 121.67(19) . . . no
C11 C12 C13 120.64(18) . . . no
C8 C13 C12 120.99(16) . . . no
C4 C14 C15 124.10(15) . . . no
C4 C14 C19 117.81(15) . . . no
C15 C14 C19 117.88(16) . . . no
C14 C15 C16 120.68(16) . . . no
C15 C16 C17 121.77(17) . . . no
C16 C17 C18 117.16(17) . . . no
C16 C17 C42 121.67(17) . . . no
C18 C17 C42 121.17(15) . . . no
C17 C18 C19 121.52(16) . . . no
C14 C19 C18 120.97(16) . . . no
C5 C20 C21 122.44(15) . . . no
C5 C20 C25 119.19(15) . . . no
C21 C20 C25 118.14(16) . . . no
C20 C21 C22 120.62(16) . . . no
C21 C22 C23 121.35(17) . . . no
C22 C23 C24 117.81(16) . . . no
C22 C23 C46 121.48(17) . . . no
C24 C23 C46 120.65(16) . . . no
C23 C24 C25 121.26(17) . . . no
C20 C25 C24 120.82(17) . . . no
C6 C26 C27 123.00(15) . . . no
C6 C26 C31 119.03(15) . . . no
C27 C26 C31 117.83(16) . . . no
C26 C27 C28 120.82(19) . . . no
C27 C28 C29 121.7(2) . . . no
C28 C29 C30 117.46(19) . . . no
C28 C29 C50 120.6(2) . . . no
C30 C29 C50 121.98(19) . . . no
C29 C30 C31 121.22(18) . . . no
C26 C31 C30 120.98(17) . . . no
C7 C32 C33 122.49(16) . . . no
C7 C32 C37 119.24(15) . . . no
C33 C32 C37 118.11(16) . . . no
C32 C33 C34 120.61(17) . . . no
C33 C34 C35 121.43(18) . . . no
C34 C35 C36 117.75(17) . . . no
C34 C35 C54 122.02(19) . . . no
C36 C35 C54 120.22(19) . . . no
C35 C36 C37 121.56(18) . . . no
C32 C37 C36 120.52(17) . . . no
C11 C38 C39 112.3(2) . . . no
C38 C39 C40 112.8(2) . . . no
C39 C40 C41 112.0(3) . . . no
C17 C42 C43 114.41(15) . . . no
C42 C43 C44 112.69(16) . . . no
C43 C44 C45 113.07(18) . . . no
C23 C46 C47 111.66(16) . . . no
C46 C47 C48 114.33(15) . . . no
C47 C48 C49 111.97(16) . . . no
C29 C50 C51 114.6(2) . . . no
C50 C51 C52 112.6(2) . . . no
C51 C52 C53 113.8(3) . . . no
C35 C54 C55A 114.2(4) . . . no
C35 C54 C55B 114.1(3) . . . no
C54 C55A C55B 84.9(16) . . . no
C54 C55A C56A 108.0(8) . . . no
C54 C55A C56B 114.4(8) . . . no
C55B C55A C56A 81.9(17) . . . no
C55B C55A C56B 64.8(15) . . . no
C54 C55B C55A 77.8(16) . . . no
C54 C55B C56A 106.5(6) . . . no
C54 C55B C56B 121.2(6) . . . no
C55A C55B C56A 81.4(16) . . . no
C55A C55B C56B 100.2(16) . . . no
C55A C56A C56B 96.1(13) . . . no
C55A C56A C57A 113.5(8) . . . no
C55A C56A C57B 116.9(11) . . . no
C55B C56A C56B 81.6(12) . . . no
C55B C56A C57A 108.2(7) . . . no
C55B C56A C57B 133.6(11) . . . no
C56B C56A C57A 46.4(11) . . . no
C56B C56A C57B 135.5(14) . . . no
C57A C56A C57B 91.3(8) . . . no
C55A C56B C56A 63.8(12) . . . no
C55A C56B C57A 122.7(9) . . . no
C55A C56B C57B 86.4(7) . . . no
C55B C56B C56A 76.6(12) . . . no
C55B C56B C57A 127.4(9) . . . no
C55B C56B C57B 100.8(7) . . . no
C56A C56B C57A 111.8(15) . . . no
C57A C56B C57B 85.2(8) . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 119.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C14 C19 H19 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C28 H28 119.00 . . . no
C29 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C26 C31 H31 119.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C32 C37 H37 120.00 . . . no
C36 C37 H37 120.00 . . . no
C11 C38 H38A 109.00 . . . no
C11 C38 H38B 109.00 . . . no
C39 C38 H38A 109.00 . . . no
C39 C38 H38B 109.00 . . . no
H38A C38 H38B 108.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C40 C39 H39A 109.00 . . . no
C40 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C40 C41 H41A 110.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
C17 C42 H42A 109.00 . . . no
C17 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
C43 C42 H42B 109.00 . . . no
H42A C42 H42B 107.00 . . . 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 110.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
C23 C46 H46A 109.00 . . . no
C23 C46 H46B 109.00 . . . no
C47 C46 H46A 109.00 . . . no
C47 C46 H46B 109.00 . . . no
H46A C46 H46B 108.00 . . . no
C46 C47 H47A 109.00 . . . no
C46 C47 H47B 109.00 . . . no
C48 C47 H47A 109.00 . . . no
C48 C47 H47B 109.00 . . . no
H47A C47 H47B 108.00 . . . no
C47 C48 H48A 109.00 . . . no
C47 C48 H48B 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
C48 C49 H49A 109.00 . . . no
C48 C49 H49B 109.00 . . . no
C48 C49 H49C 109.00 . . . no
H49A C49 H49B 110.00 . . . no
H49A C49 H49C 109.00 . . . no
H49B C49 H49C 109.00 . . . no
C29 C50 H50A 109.00 . . . no
C29 C50 H50B 109.00 . . . no
C51 C50 H50A 109.00 . . . no
C51 C50 H50B 109.00 . . . no
H50A C50 H50B 107.00 . . . no
C50 C51 H51A 109.00 . . . no
C50 C51 H51B 109.00 . . . no
C52 C51 H51A 109.00 . . . no
C52 C51 H51B 109.00 . . . no
H51A C51 H51B 108.00 . . . 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 110.00 . . . no
C52 C53 H53C 109.00 . . . no
H53A C53 H53B 110.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
C35 C54 H54A 109.00 . . . no
C35 C54 H54B 109.00 . . . no
C35 C54 H54C 109.00 . . . no
C35 C54 H54D 109.00 . . . no
C55A C54 H54A 109.00 . . . no
C55A C54 H54B 109.00 . . . no
C55A C54 H54C 92.00 . . . no
C55A C54 H54D 122.00 . . . no
C55B C54 H54A 93.00 . . . no
C55B C54 H54B 123.00 . . . no
C55B C54 H54C 108.00 . . . no
C55B C54 H54D 109.00 . . . no
H54A C54 H54B 108.00 . . . no
H54A C54 H54C 123.00 . . . no
H54B C54 H54D 91.00 . . . no
H54C C54 H54D 108.00 . . . no
C54 C55A H55A 110.00 . . . no
C54 C55A H55B 110.00 . . . no
C54 C55A H55C 90.00 . . . no
C54 C55A H55D 133.00 . . . no
C55B C55A H55A 47.00 . . . no
C55B C55A H55B 155.00 . . . no
C55B C55A H55D 114.00 . . . no
C56A C55A H55A 110.00 . . . no
C56A C55A H55B 110.00 . . . no
C56A C55A H55C 103.00 . . . no
C56A C55A H55D 116.00 . . . no
C56B C55A H55A 90.00 . . . no
C56B C55A H55B 121.00 . . . no
C56B C55A H55C 84.00 . . . no
C56B C55A H55D 112.00 . . . no
H55A C55A H55B 108.00 . . . no
H55A C55A H55D 68.00 . . . no
H55B C55A H55C 132.00 . . . no
H55C C55A H55D 93.00 . . . no
C54 C55B H55A 126.00 . . . no
C54 C55B H55B 89.00 . . . no
C54 C55B H55C 107.00 . . . no
C54 C55B H55D 107.00 . . . no
C55A C55B H55A 106.00 . . . no
C55A C55B H55C 143.00 . . . no
C56A C55B H55A 128.00 . . . no
C56A C55B H55B 90.00 . . . no
C56A C55B H55C 129.00 . . . no
C56A C55B H55D 99.00 . . . no
C56B C55B H55A 112.00 . . . no
C56B C55B H55B 106.00 . . . no
C56B C55B H55C 107.00 . . . no
C56B C55B H55D 107.00 . . . no
H55A C55B H55B 90.00 . . . no
H55A C55B H55D 67.00 . . . no
H55B C55B H55C 128.00 . . . no
H55C C55B H55D 107.00 . . . no
C55A C56A H56A 109.00 . . . no
C55A C56A H56B 109.00 . . . no
C55A C56A H56D 114.00 . . . no
C55B C56A H56A 97.00 . . . no
C55B C56A H56B 125.00 . . . no
C55B C56A H56D 98.00 . . . no
C56B C56A H56A 76.00 . . . no
C56B C56A H56B 152.00 . . . no
C56B C56A H56D 47.00 . . . no
C57A C56A H56A 109.00 . . . no
C57A C56A H56B 109.00 . . . no
C57A C56A H56D 80.00 . . . no
C57B C56A H56A 116.00 . . . no
C57B C56A H56D 128.00 . . . no
H56A C56A H56B 108.00 . . . no
H56B C56A H56D 128.00 . . . no
C55A C56B H56A 96.00 . . . no
C55A C56B H56C 114.00 . . . no
C55A C56B H56D 121.00 . . . no
C55B C56B H56A 94.00 . . . no
C55B C56B H56C 112.00 . . . no
C55B C56B H56D 112.00 . . . no
C56A C56B H56A 69.00 . . . no
C56A C56B H56C 135.00 . . . no
C56A C56B H56D 107.00 . . . no
C57A C56B H56A 138.00 . . . no
C57A C56B H56D 114.00 . . . no
C57B C56B H56A 82.00 . . . no
C57B C56B H56C 112.00 . . . no
C57B C56B H56D 111.00 . . . no
H56A C56B H56C 147.00 . . . no
H56C C56B H56D 110.00 . . . no
C56A C57A H56C 76.00 . . . no
C56A C57A H57A 110.00 . . . no
C56A C57A H57B 109.00 . . . no
C56A C57A H57C 109.00 . . . no
C56B C57A H56C 56.00 . . . no
C56B C57A H57A 114.00 . . . no
C56B C57A H57B 88.00 . . . no
C56B C57A H57C 123.00 . . . no
H56C C57A H57A 133.00 . . . no
H56C C57A H57C 112.00 . . . no
H57A C57A H57B 109.00 . . . no
H57A C57A H57C 110.00 . . . no
H57B C57A H57C 109.00 . . . no
C56A C57B H56B 70.00 . . . no
C56A C57B H57D 122.00 . . . no
C56A C57B H57E 110.00 . . . no
C56A C57B H57F 95.00 . . . no
C56B C57B H56B 86.00 . . . no
C56B C57B H57D 109.00 . . . no
C56B C57B H57E 109.00 . . . no
C56B C57B H57F 109.00 . . . no
H56B C57B H57D 126.00 . . . no
H56B C57B H57E 113.00 . . . no
H57D C57B H57E 110.00 . . . no
H57D C57B H57F 110.00 . . . no
H57E C57B H57F 110.00 . . . no
Cl1 C58 Cl2 111.52(13) . . . yes
Cl1 C58 H58A 109.00 . . . no
Cl1 C58 H58B 109.00 . . . no
Cl2 C58 H58A 109.00 . . . no
Cl2 C58 H58B 109.00 . . . no
H58A C58 H58B 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
C1 Fe1 P1 P2 -30.72(6) . . . . no
C2 Fe1 P1 P2 60.04(7) . . . . no
C3 Fe1 P1 P2 159.79(5) . . . . no
C4 Fe1 P1 P2 158.53(8) . . . . no
C5 Fe1 P1 P2 -129.50(8) . . . . no
C6 Fe1 P1 P2 -131.37(5) . . . . no
C7 Fe1 P1 P2 -165.75(5) . . . . no
C1 Fe1 P1 P2 -95.30(6) . . . 2_656 no
C2 Fe1 P1 P2 -4.55(7) . . . 2_656 no
C3 Fe1 P1 P2 95.21(5) . . . 2_656 no
C4 Fe1 P1 P2 93.95(8) . . . 2_656 no
C5 Fe1 P1 P2 165.91(8) . . . 2_656 no
C6 Fe1 P1 P2 164.05(5) . . . 2_656 no
C7 Fe1 P1 P2 129.67(5) . . . 2_656 no
C7 Fe1 C6 C26 124.25(18) . . . . no
C7 Fe1 C4 C14 -157.80(18) . . . . no
C6 Fe1 C7 C32 -119.6(2) . . . . no
C7 Fe1 C5 C20 158.81(17) . . . . no
C2 Fe1 C3 C8 32.68(15) . . . . no
C4 Fe1 C3 C8 119.53(18) . . . . no
C5 Fe1 C3 C8 156.70(16) . . . . no
C6 Fe1 C3 C8 -159.66(16) . . . . no
P1 Fe1 C3 C4 -178.88(8) . . . . no
C2 Fe1 C3 C4 -86.85(10) . . . . no
C5 Fe1 C3 C4 37.17(9) . . . . no
C6 Fe1 C3 C4 80.81(10) . . . . no
C7 Fe1 C3 C4 116.71(13) . . . . no
P1 Fe1 C3 C7 64.41(8) . . . . no
C2 Fe1 C3 C7 156.45(9) . . . . no
C4 Fe1 C3 C7 -116.71(13) . . . . no
C5 Fe1 C3 C7 -79.54(9) . . . . no
C6 Fe1 C3 C7 -35.90(8) . . . . no
P1 Fe1 C3 C8 -59.35(14) . . . . no
C6 Fe1 C5 C20 121.07(19) . . . . no
C6 Fe1 C4 C3 -80.66(10) . . . . no
C7 Fe1 C4 C3 -38.05(9) . . . . no
P1 Fe1 C4 C5 120.59(9) . . . . no
C7 Fe1 C3 C8 -123.76(17) . . . . no
C3 Fe1 C7 C6 -121.00(12) . . . . no
C4 Fe1 C7 C6 -81.99(9) . . . . no
C5 Fe1 C7 C6 -38.78(9) . . . . no
P1 Fe1 C7 C32 -0.21(16) . . . . no
C1 Fe1 C7 C32 -87.13(19) . . . . no
C2 Fe1 C7 C32 86.10(19) . . . . no
C3 Fe1 C7 C32 119.4(2) . . . . no
C4 Fe1 C7 C32 158.38(19) . . . . no
C5 Fe1 C7 C32 -158.41(19) . . . . no
C4 Fe1 C5 C20 -120.66(19) . . . . no
C5 Fe1 C4 C3 -118.70(13) . . . . no
C1 Fe1 C5 C4 141.77(10) . . . . no
C2 Fe1 C5 C4 47.27(13) . . . . no
C3 Fe1 C5 C4 -37.82(9) . . . . no
C1 Fe1 C4 C5 -48.20(13) . . . . no
C2 Fe1 C4 C5 -142.76(10) . . . . no
C3 Fe1 C4 C5 118.70(13) . . . . no
C6 Fe1 C4 C5 38.04(9) . . . . no
C7 Fe1 C4 C5 80.65(10) . . . . no
P1 Fe1 C4 C14 -117.85(14) . . . . no
C1 Fe1 C4 C14 73.36(18) . . . . no
C2 Fe1 C4 C14 -21.20(17) . . . . no
P1 Fe1 C4 C3 1.90(14) . . . . no
C1 Fe1 C4 C3 -166.89(10) . . . . no
C2 Fe1 C4 C3 98.55(10) . . . . no
C5 Fe1 C6 C26 -118.61(18) . . . . no
C4 Fe1 C6 C26 -156.02(16) . . . . no
P1 Fe1 C7 C3 -119.59(8) . . . . no
P1 Fe1 C6 C5 178.34(8) . . . . no
C6 Fe1 C5 C4 -118.27(14) . . . . no
C7 Fe1 C5 C4 -80.53(10) . . . . no
P1 Fe1 C5 C6 -2.81(14) . . . . no
C1 Fe1 C5 C6 -99.96(11) . . . . no
C2 Fe1 C5 C6 165.54(11) . . . . no
C3 Fe1 C5 C6 80.45(10) . . . . no
C4 Fe1 C5 C6 118.27(14) . . . . no
C7 Fe1 C5 C6 37.74(9) . . . . no
C3 Fe1 C4 C14 -119.75(19) . . . . no
C5 Fe1 C4 C14 121.6(2) . . . . no
C6 Fe1 C4 C14 159.59(18) . . . . no
P1 Fe1 C5 C4 -121.08(10) . . . . no
P1 Fe1 C6 C7 -64.52(9) . . . . no
C1 Fe1 C6 C7 -157.26(10) . . . . no
C3 Fe1 C6 C7 36.01(9) . . . . no
C1 Fe1 C6 C5 85.60(11) . . . . no
C3 Fe1 C6 C5 -81.13(10) . . . . no
C4 Fe1 C6 C5 -37.41(9) . . . . no
C7 Fe1 C6 C5 -117.14(13) . . . . no
C3 Fe1 C5 C20 -158.48(17) . . . . no
C6 Fe1 C7 C3 121.00(12) . . . . no
P1 Fe1 C7 C6 119.42(8) . . . . no
C4 Fe1 C6 C7 79.73(10) . . . . no
P1 Fe1 C5 C20 118.26(14) . . . . no
C1 Fe1 C5 C20 21.11(16) . . . . no
C2 Fe1 C5 C20 -73.39(18) . . . . no
C5 Fe1 C7 C3 82.22(9) . . . . no
C3 Fe1 C6 C26 160.26(16) . . . . no
C2 Fe1 C7 C3 -33.28(13) . . . . no
C1 Fe1 C7 C6 32.50(13) . . . . no
C1 Fe1 C7 C3 153.50(10) . . . . no
C2 Fe1 C7 C6 -154.27(10) . . . . no
C4 Fe1 C7 C3 39.01(9) . . . . no
C1 Fe1 C6 C26 -33.01(16) . . . . no
C5 Fe1 C6 C7 117.14(13) . . . . no
P1 Fe1 C6 C26 59.72(15) . . . . no
Fe1 P1 P2 P2 -104.69(3) . . . 2_656 no
Fe1 P1 P2 P1 -167.44(3) . . . 2_656 no
P2 P1 P2 P1 -62.76(2) 2_656 . . 2_656 no
Fe1 P1 P2 P1 168.01(3) . . 2_656 2_656 no
P2 P1 P2 P1 64.04(2) . . 2_656 2_656 no
Fe1 P1 P2 P2 103.97(3) . . 2_656 . no
P1 P2 P2 P1 -91.40(2) . . 2_656 2_656 no
P1 P2 P2 P1 91.40(2) 2_656 . 2_656 . no
Fe1 C3 C7 C32 -129.17(15) . . . . no
C8 C3 C7 C6 -176.76(14) . . . . no
C8 C3 C7 Fe1 126.01(16) . . . . no
Fe1 C3 C8 C9 36.6(2) . . . . no
Fe1 C3 C8 C13 -145.98(14) . . . . no
C8 C3 C7 C32 -3.2(2) . . . . no
C4 C3 C8 C13 -54.1(2) . . . . no
C7 C3 C8 C9 -60.9(2) . . . . no
C7 C3 C8 C13 116.52(18) . . . . no
Fe1 C3 C4 C5 -60.26(11) . . . . no
Fe1 C3 C4 C14 129.16(15) . . . . no
C7 C3 C4 Fe1 63.86(11) . . . . no
C4 C3 C8 C9 128.53(18) . . . . no
C4 C3 C7 C6 -4.86(17) . . . . no
C4 C3 C7 C32 168.74(14) . . . . no
Fe1 C3 C7 C6 57.23(11) . . . . no
C8 C3 C4 C14 5.1(2) . . . . no
C8 C3 C4 C5 175.67(14) . . . . no
C7 C3 C4 C14 -166.99(14) . . . . no
C4 C3 C7 Fe1 -62.09(10) . . . . no
C7 C3 C4 C5 3.59(17) . . . . no
C8 C3 C4 Fe1 -124.07(15) . . . . no
C14 C4 C5 Fe1 -129.54(16) . . . . no
C14 C4 C5 C6 169.49(15) . . . . no
C3 C4 C5 C20 -173.92(15) . . . . no
C5 C4 C14 C15 139.86(18) . . . . no
C5 C4 C14 C19 -45.7(2) . . . . no
C14 C4 C5 C20 -3.5(3) . . . . no
Fe1 C4 C14 C15 43.4(3) . . . . no
Fe1 C4 C14 C19 -142.07(15) . . . . no
C3 C4 C5 C6 -0.96(17) . . . . no
C3 C4 C14 C19 123.23(18) . . . . no
Fe1 C4 C5 C20 126.08(16) . . . . no
Fe1 C4 C5 C6 -60.97(10) . . . . no
C3 C4 C14 C15 -51.3(2) . . . . no
C3 C4 C5 Fe1 60.01(10) . . . . no
C20 C5 C6 Fe1 -126.11(16) . . . . no
C4 C5 C6 C7 -2.03(17) . . . . no
C4 C5 C6 C26 -171.65(14) . . . . no
Fe1 C5 C6 C26 127.39(15) . . . . no
C4 C5 C6 Fe1 60.96(10) . . . . no
C4 C5 C20 C21 -45.8(2) . . . . no
C4 C5 C20 C25 128.62(18) . . . . no
C6 C5 C20 C21 142.50(17) . . . . no
C20 C5 C6 C7 170.90(15) . . . . no
C20 C5 C6 C26 1.3(2) . . . . no
Fe1 C5 C20 C21 48.2(2) . . . . no
Fe1 C5 C20 C25 -137.40(15) . . . . no
Fe1 C5 C6 C7 -62.99(10) . . . . no
C6 C5 C20 C25 -43.1(2) . . . . no
C5 C6 C7 C3 4.26(17) . . . . no
C5 C6 C7 Fe1 61.11(10) . . . . no
C26 C6 C7 C3 173.56(14) . . . . no
C5 C6 C7 C32 -169.36(14) . . . . no
C26 C6 C7 Fe1 -129.59(15) . . . . no
Fe1 C6 C26 C31 -155.56(13) . . . . no
C5 C6 C26 C27 -63.9(2) . . . . no
C5 C6 C26 C31 111.69(18) . . . . no
C7 C6 C26 C27 128.54(18) . . . . no
C7 C6 C26 C31 -55.9(2) . . . . no
C26 C6 C7 C32 -0.1(2) . . . . no
Fe1 C6 C26 C27 28.9(2) . . . . no
Fe1 C6 C7 C3 -56.85(10) . . . . no
Fe1 C6 C7 C32 129.53(15) . . . . no
Fe1 C7 C32 C33 55.7(2) . . . . no
Fe1 C7 C32 C37 -129.03(16) . . . . no
C3 C7 C32 C33 149.09(17) . . . . no
C3 C7 C32 C37 -35.7(2) . . . . no
C6 C7 C32 C33 -38.4(2) . . . . no
C6 C7 C32 C37 136.84(17) . . . . no
C3 C8 C9 C10 176.51(17) . . . . no
C13 C8 C9 C10 -0.9(3) . . . . no
C3 C8 C13 C12 -176.62(16) . . . . no
C9 C8 C13 C12 0.9(3) . . . . no
C8 C9 C10 C11 0.5(3) . . . . no
C9 C10 C11 C12 0.0(3) . . . . no
C9 C10 C11 C38 -178.8(2) . . . . no
C10 C11 C12 C13 0.0(3) . . . . no
C38 C11 C12 C13 178.75(19) . . . . no
C10 C11 C38 C39 82.3(3) . . . . no
C12 C11 C38 C39 -96.5(3) . . . . no
C11 C12 C13 C8 -0.4(3) . . . . no
C4 C14 C15 C16 175.37(17) . . . . no
C19 C14 C15 C16 0.9(3) . . . . no
C4 C14 C19 C18 -175.34(17) . . . . no
C15 C14 C19 C18 -0.5(3) . . . . no
C14 C15 C16 C17 -0.2(3) . . . . no
C15 C16 C17 C18 -1.0(3) . . . . no
C15 C16 C17 C42 178.89(18) . . . . no
C16 C17 C18 C19 1.3(3) . . . . no
C42 C17 C18 C19 -178.50(18) . . . . no
C16 C17 C42 C43 123.2(2) . . . . no
C18 C17 C42 C43 -57.0(3) . . . . no
C17 C18 C19 C14 -0.6(3) . . . . no
C5 C20 C21 C22 174.40(17) . . . . no
C25 C20 C21 C22 0.0(3) . . . . no
C5 C20 C25 C24 -175.24(16) . . . . no
C21 C20 C25 C24 -0.6(3) . . . . no
C20 C21 C22 C23 1.1(3) . . . . no
C21 C22 C23 C24 -1.5(3) . . . . no
C21 C22 C23 C46 -178.52(17) . . . . no
C22 C23 C24 C25 0.8(3) . . . . no
C46 C23 C24 C25 177.89(17) . . . . no
C22 C23 C46 C47 93.8(2) . . . . no
C24 C23 C46 C47 -83.2(2) . . . . no
C23 C24 C25 C20 0.2(3) . . . . no
C6 C26 C27 C28 176.16(17) . . . . no
C31 C26 C27 C28 0.6(3) . . . . no
C6 C26 C31 C30 -175.20(15) . . . . no
C27 C26 C31 C30 0.6(2) . . . . no
C26 C27 C28 C29 -0.7(3) . . . . no
C27 C28 C29 C30 -0.4(3) . . . . no
C27 C28 C29 C50 179.5(2) . . . . no
C28 C29 C30 C31 1.6(3) . . . . no
C50 C29 C30 C31 -178.4(2) . . . . no
C28 C29 C50 C51 98.6(3) . . . . no
C30 C29 C50 C51 -81.4(3) . . . . no
C29 C30 C31 C26 -1.7(3) . . . . no
C7 C32 C33 C34 176.03(16) . . . . no
C37 C32 C33 C34 0.7(3) . . . . no
C7 C32 C37 C36 -175.75(16) . . . . no
C33 C32 C37 C36 -0.3(3) . . . . no
C32 C33 C34 C35 -0.2(3) . . . . no
C33 C34 C35 C36 -0.9(3) . . . . no
C33 C34 C35 C54 -180.00(18) . . . . no
C34 C35 C36 C37 1.3(3) . . . . no
C54 C35 C36 C37 -179.55(18) . . . . no
C34 C35 C54 C55A 92.2(6) . . . . no
C34 C35 C54 C55B 111.2(4) . . . . no
C36 C35 C54 C55A -86.9(6) . . . . no
C36 C35 C54 C55B -67.9(4) . . . . no
C35 C36 C37 C32 -0.8(3) . . . . no
C11 C38 C39 C40 -175.6(2) . . . . no
C38 C39 C40 C41 -178.3(3) . . . . no
C17 C42 C43 C44 178.35(17) . . . . no
C42 C43 C44 C45 174.96(18) . . . . no
C23 C46 C47 C48 178.05(16) . . . . no
C46 C47 C48 C49 177.33(17) . . . . no
C29 C50 C51 C52 -175.7(2) . . . . no
C50 C51 C52 C53 -175.4(3) . . . . no
C35 C54 C55A C55B 93.5(17) . . . . no
C35 C54 C55A C56A 173.3(6) . . . . no
C35 C54 C55A C56B 152.9(6) . . . . no
C55B C54 C55A C56A 79.8(18) . . . . no
C55B C54 C55A C56B 59.4(16) . . . . no
C35 C54 C55B C55A -94.3(17) . . . . no
C35 C54 C55B C56A -171.4(5) . . . . no
C35 C54 C55B C56B 171.0(5) . . . . no
C55A C54 C55B C56A -77.1(17) . . . . no
C55A C54 C55B C56B -94.7(18) . . . . no
C54 C55A C55B C56A 109.0(6) . . . . no
C54 C55A C55B C56B 120.0(7) . . . . no
C56A C55A C55B C54 -109.0(6) . . . . no
C56A C55A C55B C56B 11.0(7) . . . . no
C56B C55A C55B C54 -120.0(7) . . . . no
C56B C55A C55B C56A -11.0(7) . . . . no
C54 C55A C56A C55B -81.9(18) . . . . no
C54 C55A C56A C56B -112.0(14) . . . . no
C54 C55A C56A C57A -156.8(8) . . . . no
C54 C55A C56A C57B 98.9(11) . . . . no
C55B C55A C56A C56B -30(2) . . . . no
C55B C55A C56A C57A -74.9(19) . . . . no
C55B C55A C56A C57B -179.2(17) . . . . no
C56B C55A C56A C55B 30(2) . . . . no
C56B C55A C56A C57A -44.8(11) . . . . no
C56B C55A C56A C57B -149.1(18) . . . . no
C54 C55A C56B C55B -71.2(18) . . . . no
C54 C55A C56B C56A 75.5(15) . . . . no
C54 C55A C56B C57A 175.6(9) . . . . no
C54 C55A C56B C57B 93.7(9) . . . . no
C55B C55A C56B C56A 147(2) . . . . no
C55B C55A C56B C57A -113(2) . . . . no
C55B C55A C56B C57B 164.9(19) . . . . no
C56A C55A C56B C55B -147(2) . . . . no
C56A C55A C56B C57A 100.2(17) . . . . no
C56A C55A C56B C57B 18.2(12) . . . . no
C54 C55B C56A C55A 74.5(17) . . . . no
C54 C55B C56A C56B -135.8(12) . . . . no
C54 C55B C56A C57A -174.3(7) . . . . no
C54 C55B C56A C57B 75.5(13) . . . . no
C55A C55B C56A C56B 150(2) . . . . no
C55A C55B C56A C57A 111.2(18) . . . . no
C55A C55B C56A C57B 1(2) . . . . no
C56B C55B C56A C55A -150(2) . . . . no
C56B C55B C56A C57A -38.5(11) . . . . no
C56B C55B C56A C57B -149(2) . . . . no
C54 C55B C56B C55A 81.9(18) . . . . no
C54 C55B C56B C56A 51.4(14) . . . . no
C54 C55B C56B C57A 158.8(9) . . . . no
C54 C55B C56B C57B 66.5(8) . . . . no
C55A C55B C56B C56A -31(2) . . . . no
C55A C55B C56B C57A 77(2) . . . . no
C55A C55B C56B C57B -15.4(19) . . . . no
C56A C55B C56B C55A 31(2) . . . . no
C56A C55B C56B C57A 107.3(17) . . . . no
C56A C55B C56B C57B 15.1(11) . . . . no
C55A C56A C56B C55B 8.4(6) . . . . no
C55A C56A C56B C57A -116.8(11) . . . . no
C55A C56A C56B C57B -139(2) . . . . no
C55B C56A C56B C55A -8.4(6) . . . . no
C55B C56A C56B C57A -125.2(11) . . . . no
C55B C56A C56B C57B -148(2) . . . . no
C57A C56A C56B C55A 116.8(11) . . . . no
C57A C56A C56B C55B 125.2(11) . . . . no
C57A C56A C56B C57B -22(3) . . . . no
C57B C56A C56B C55A 139(2) . . . . no
C57B C56A C56B C55B 148(2) . . . . no
C57B C56A C56B C57A 22(3) . . . . no
C55A C56A C57A C56B 75.3(15) . . . . no
C55B C56A C57A C56B 58.3(14) . . . . no
C57B C56A C57A C56B -164.5(19) . . . . no
C55A C56A C57B C56B 133(3) . . . . no
C55B C56A C57B C56B 133(3) . . . . no
C57A C56A C57B C56B 16(2) . . . . no
C55A C56B C57A C56A -72.1(15) . . . . no
C55B C56B C57A C56A -89.5(17) . . . . no
C57B C56B C57A C56A 10.5(13) . . . . no
C55A C56B C57B C56A -36(2) . . . . no
C55B C56B C57B C56A -32(2) . . . . no
C57A C56B C57B C56A -159(3) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 H9 3.3300 . . no
Fe1 H21 3.4900 . . no
Fe1 H27 3.3700 . . no
Cl1 C33 3.601(2) . . no
Cl1 C34 3.616(2) . . no
Cl1 C35 3.644(2) . 2_656 no
Cl1 C54 3.615(2) . 2_656 no
Cl2 P2 3.6183(8) . . no
Cl2 C57A 3.564(9) . 5_455 no
Cl1 H41A 2.8800 . 1_455 no
Cl1 H45B 3.1400 . 3_656 no
Cl1 H33 2.9600 . . no
Cl1 H34 2.9900 . . no
Cl1 H54D 3.0400 . 2_656 no
Cl2 H10 3.0000 . 2_656 no
Cl2 H57A 2.7200 . 5_455 no
P1 C32 3.3500(17) . . no
P1 C33 3.2976(19) . . no
P1 C1 2.9291(18) . . no
P1 C2 2.9143(18) . . no
P1 C3 3.5609(15) . . no
P1 C6 3.5689(15) . . no
P1 C7 3.1240(15) . . no
P2 O2 3.3870(15) . 2_656 no
P2 Cl2 3.6183(8) . . no
P1 H33 2.9600 . . no
P1 H9 3.0100 . . no
P2 H9 3.1900 . 2_656 no
O2 C15 3.359(2) . . no
O2 C45 3.401(3) . 7_656 no
O2 P2 3.3870(15) . 2_656 no
O1 H57B 2.8100 . 5_455 no
O1 H27 2.6700 . . no
O2 H48B 2.9000 . 7_556 no
O2 H15 2.6100 . . no
O2 H49A 2.6700 . 8_555 no
O2 H45C 2.8900 . 7_656 no
C1 P2 3.3827(17) . . no
C1 P1 2.9291(18) . . no
C1 C20 3.343(2) . . no
C1 C21 3.518(2) . . no
C1 O2 3.404(2) . . no
C1 C2 2.514(3) . . no
C1 C4 3.451(2) . . no
C1 C5 2.885(2) . . no
C1 C6 3.011(2) . . no
C1 C27 3.335(3) . . no
C1 C26 3.592(2) . . no
C2 C4 2.891(2) . . no
C2 C3 2.980(2) . . no
C2 P2 3.2457(17) . 2_656 no
C2 P1 2.9143(18) . . no
C2 O1 3.407(2) . . no
C2 C1 2.514(3) . . no
C2 C14 3.416(2) . . no
C2 C15 3.289(2) . . no
C2 C8 3.490(2) . . no
C2 C9 3.593(3) . . no
C2 C5 3.454(2) . . no
C3 C14 2.604(2) . . no
C3 P1 3.5609(15) . . no
C3 C32 2.598(2) . . no
C3 C6 2.324(2) . . no
C3 C2 2.980(2) . . no
C3 C5 2.325(2) . . no
C4 C2 2.891(2) . . no
C4 C1 3.451(2) . . no
C4 C6 2.329(2) . . no
C4 C8 2.601(2) . . no
C4 C20 2.587(2) . . no
C4 C7 2.331(2) . . no
C5 C7 2.330(2) . . no
C5 C1 2.885(2) . . no
C5 C26 2.599(2) . . no
C5 C3 2.325(2) . . no
C5 C2 3.454(2) . . no
C5 C14 2.595(2) . . no
C6 C1 3.011(2) . . no
C6 C20 2.614(2) . . no
C6 P1 3.5689(15) . . no
C6 C32 2.596(2) . . no
C6 C3 2.324(2) . . no
C6 C4 2.329(2) . . no
C7 P1 3.1240(15) . . no
C7 C5 2.330(2) . . no
C7 C4 2.331(2) . . no
C7 C26 2.612(2) . . no
C7 C8 2.609(2) . . no
C8 C15 3.290(2) . . no
C8 C37 3.114(2) . . no
C9 C37 3.349(3) . . no
C9 C2 3.593(3) . . no
C9 C32 3.487(3) . . no
C11 C44 3.565(3) . 7_656 no
C13 C15 3.286(3) . . no
C13 C14 3.238(2) . . no
C14 C21 3.261(3) . . no
C14 C13 3.238(2) . . no
C15 C2 3.289(2) . . no
C15 C13 3.286(3) . . no
C15 C8 3.290(2) . . no
C15 O2 3.359(2) . . no
C19 C20 3.180(3) . . no
C19 C21 3.215(3) . . no
C20 C27 3.457(3) . . no
C20 C19 3.180(3) . . no
C21 C1 3.518(2) . . no
C21 C14 3.261(3) . . no
C21 C19 3.215(3) . . no
C22 C22 3.434(3) . 7_556 no
C25 C26 3.136(2) . . no
C25 C27 3.387(3) . . no
C26 C33 3.189(2) . . no
C26 C25 3.136(2) . . no
C27 C1 3.335(3) . . no
C27 C25 3.387(3) . . no
C27 C20 3.457(3) . . no
C31 C33 3.253(2) . . no
C31 C32 3.347(3) . . no
C32 C9 3.487(3) . . no
C32 C31 3.347(3) . . no
C33 Cl1 3.601(2) . . no
C33 P1 3.2976(19) . . no
C33 C31 3.253(2) . . no
C33 C26 3.189(2) . . no
C34 Cl1 3.616(2) . . no
C35 Cl1 3.644(2) . 2_656 no
C37 C8 3.114(2) . . no
C37 C9 3.349(3) . . no
C44 C11 3.565(3) . 7_656 no
C45 O2 3.401(3) . 7_656 no
C54 Cl1 3.615(2) . 2_656 no
C57A Cl2 3.564(9) . 5_545 no
C1 H27 2.5800 . . no
C2 H15 2.6800 . . no
C3 H37 2.8200 . . no
C4 H13 2.9900 . . no
C4 H21 3.0200 . . no
C5 H19 2.8600 . . no
C6 H25 2.8800 . . no
C6 H33 2.9600 . . no
C7 H31 3.0200 . . no
C8 H15 2.9900 . . no
C8 H37 2.5700 . . no
C9 H37 3.0000 . . no
C10 H39A 3.0300 . . no
C11 H44B 3.0200 . 7_656 no
C12 H25 3.0900 . 3_656 no
C13 H25 2.9300 . 3_656 no
C13 H37 2.9400 . . no
C14 H13 2.8500 . . no
C14 H21 2.9400 . . no
C16 H52A 3.1000 . 5_555 no
C18 H43B 2.8300 . . no
C18 H31 2.9900 . 3_656 no
C19 H31 2.9000 . 3_656 no
C20 H19 2.7300 . . no
C21 H22 2.9500 . 7_556 no
C21 H19 3.0100 . . no
C22 H22 2.8900 . 7_556 no
C24 H47A 3.0200 . . no
C26 H25 2.6400 . . no
C26 H33 2.7500 . . no
C30 H43A 3.0200 . 3_656 no
C31 H13 2.8500 . 3_656 no
C31 H25 2.9100 . . no
C31 H33 3.0500 . . no
C32 H31 2.9900 . . no
C35 H18 2.8900 . 3_656 no
C36 H58A 2.9100 . 2_656 no
C36 H18 2.9900 . 3_656 no
C36 H55C 2.8200 . . no
C36 H55A 3.1000 . . no
C37 H58A 3.0200 . 2_656 no
C37 H19 2.8600 . 3_656 no
C38 H57C 3.0200 . 5_555 no
C41 H49B 3.0200 . 4_655 no
C43 H18 2.9400 . . no
C47 H36 2.9100 . 3_656 no
C53 H57B 3.0500 . 7_546 no
C54 H57F 2.6600 . . no
C55A H18 2.9700 . 3_656 no
C55B H18 3.0100 . 3_656 no
C55B H36 3.0700 . . no
C57B H54C 2.8000 . . no
C57B H54B 2.9600 . . no
H9 Fe1 3.3300 . . no
H9 P1 3.0100 . . no
H9 P2 3.1900 . 2_656 no
H10 H38A 2.4800 . . no
H10 Cl2 3.0000 . 2_656 no
H12 H38B 2.4400 . . no
H13 H31 2.5100 . 3_656 no
H13 C31 2.8500 . 3_656 no
H13 C14 2.8500 . . no
H13 C4 2.9900 . . no
H15 C8 2.9900 . . no
H15 C2 2.6800 . . no
H15 O2 2.6100 . . no
H15 H44B 2.5500 . 7_656 no
H16 H42A 2.3600 . . no
H16 H43A 2.4300 . 7_656 no
H18 C35 2.8900 . 3_656 no
H18 C36 2.9900 . 3_656 no
H18 C43 2.9400 . . no
H18 H43B 2.3900 . . no
H18 C55B 3.0100 . 3_656 no
H18 H55A 2.4700 . 3_656 no
H18 C55A 2.9700 . 3_656 no
H18 H55D 2.5300 . 3_656 no
H19 C21 3.0100 . . no
H19 C37 2.8600 . 3_656 no
H19 C5 2.8600 . . no
H19 C20 2.7300 . . no
H21 Fe1 3.4900 . . no
H21 C4 3.0200 . . no
H21 C14 2.9400 . . no
H22 C21 2.9500 . 7_556 no
H22 C22 2.8900 . 7_556 no
H22 H22 2.5700 . 7_556 no
H22 H46A 2.4500 . . no
H24 H46B 2.5000 . . no
H24 H39B 2.4400 . 3_656 no
H25 C6 2.8800 . . no
H25 C13 2.9300 . 3_656 no
H25 C12 3.0900 . 3_656 no
H25 C26 2.6400 . . no
H25 C31 2.9100 . . no
H27 O1 2.6700 . . no
H27 Fe1 3.3700 . . no
H27 C1 2.5800 . . no
H28 H50B 2.3900 . . no
H30 H50A 2.5600 . . no
H30 H43A 2.3700 . 3_656 no
H31 C32 2.9900 . . no
H31 C18 2.9900 . 3_656 no
H31 C7 3.0200 . . no
H31 H13 2.5100 . 3_656 no
H31 C19 2.9000 . 3_656 no
H33 Cl1 2.9600 . . no
H33 C31 3.0500 . . no
H33 C26 2.7500 . . no
H33 P1 2.9600 . . no
H33 C6 2.9600 . . no
H34 Cl1 2.9900 . . no
H34 H54C 2.4000 . . no
H34 H54B 2.4800 . . no
H36 H54A 2.4600 . . no
H36 C55B 3.0700 . . no
H36 H47A 2.3500 . 3_656 no
H36 H55C 2.5100 . . no
H36 C47 2.9100 . 3_656 no
H36 H47B 2.6000 . 3_656 no
H37 C13 2.9400 . . no
H37 C9 3.0000 . . no
H37 C3 2.8200 . . no
H37 C8 2.5700 . . no
H38A H10 2.4800 . . no
H38A H40B 2.5400 . . no
H38A H57E 2.5200 . 5_555 no
H38B H57C 2.5700 . 5_555 no
H38B H40A 2.5800 . . no
H38B H12 2.4400 . . no
H39A H41C 2.5200 . . no
H39A C10 3.0300 . . no
H39B H41B 2.5100 . . no
H39B H24 2.4400 . 3_656 no
H40A H38B 2.5800 . . no
H40B H38A 2.5400 . . no
H41A Cl1 2.8800 . 1_655 no
H41B H39B 2.5100 . . no
H41C H39A 2.5200 . . no
H41C H41C 2.4100 . 2_756 no
H42A H44B 2.5000 . . no
H42A H16 2.3600 . . no
H42B H44A 2.5500 . . no
H42B H53B 2.5800 . 5_555 no
H43A H45C 2.5100 . . no
H43A C30 3.0200 . 3_656 no
H43A H30 2.3700 . 3_656 no
H43A H16 2.4300 . 7_656 no
H43B H18 2.3900 . . no
H43B H45B 2.5900 . . no
H43B H55B 2.4900 . 3_656 no
H43B C18 2.8300 . . no
H44A H42B 2.5500 . . no
H44B H42A 2.5000 . . no
H44B C11 3.0200 . 7_656 no
H44B H15 2.5500 . 7_656 no
H45B Cl1 3.1400 . 3_656 no
H45B H54D 2.5500 . 4_554 no
H45B H43B 2.5900 . . no
H45C O2 2.8900 . 7_656 no
H45C H43A 2.5100 . . no
H46A H48B 2.5800 . . no
H46A H22 2.4500 . . no
H46B H24 2.5000 . . no
H46B H48A 2.5900 . . no
H47A H49B 2.5400 . . no
H47A H36 2.3500 . 3_656 no
H47A C24 3.0200 . . no
H47B H36 2.6000 . 3_656 no
H47B H49C 2.5000 . . no
H48A H46B 2.5900 . . no
H48B O2 2.9000 . 7_556 no
H48B H46A 2.5800 . . no
H49A O2 2.6700 . 8_454 no
H49B C41 3.0200 . 4_454 no
H49B H47A 2.5400 . . no
H49C H47B 2.5000 . . no
H50A H52A 2.5200 . . no
H50A H30 2.5600 . . no
H50B H28 2.3900 . . no
H50B H52B 2.5200 . . no
H51A H53B 2.5400 . . no
H52A H50A 2.5200 . . no
H52A C16 3.1000 . 5_445 no
H52B H50B 2.5200 . . no
H53B H42B 2.5800 . 5_445 no
H53B H51A 2.5400 . . no
H54A H56A 2.2100 . . no
H54A H36 2.4600 . . no
H54A H56D 2.5500 . . no
H54B H57F 2.3000 . . no
H54B H34 2.4800 . . no
H54B C57B 2.9600 . . no
H54C H34 2.4000 . . no
H54C H56B 2.5200 . . no
H54C C57B 2.8000 . . no
H54C H57F 2.1800 . . no
H54D Cl1 3.0400 . 2_656 no
H54D H45B 2.5500 . 4_555 no
H54D H56A 2.3100 . . no
H55A H57B 2.4900 . . no
H55A H18 2.4700 . 3_656 no
H55A C36 3.1000 . . no
H55B H43B 2.4900 . 3_656 no
H55B H57E 2.0400 . . no
H55B H57F 2.4600 . . no
H55C H36 2.5100 . . no
H55C C36 2.8200 . . no
H55C H57B 2.5400 . . no
H55D H57C 2.5600 . . no
H55D H57E 2.2600 . . no
H55D H18 2.5300 . 3_656 no
H56A H54D 2.3100 . . no
H56A H54A 2.2100 . . no
H56B H54C 2.5200 . . no
H56D H54A 2.5500 . . no
H57A H57D 1.7400 . . no
H57A H57E 2.4500 . . no
H57A Cl2 2.7200 . 5_545 no
H57B C53 3.0500 . 7_546 no
H57B H55C 2.5400 . . no
H57B O1 2.8100 . 5_545 no
H57B H55A 2.4900 . . no
H57C H55D 2.5600 . . no
H57C H57E 1.8600 . . no
H57C C38 3.0200 . 5_445 no
H57C H57D 2.3200 . . no
H57C H38B 2.5700 . 5_445 no
H57D H57C 2.3200 . . no
H57D H57A 1.7400 . . no
H57E H55B 2.0400 . . no
H57E H57A 2.4500 . . no
H57E H57C 1.8600 . . no
H57E H55D 2.2600 . . no
H57E H38A 2.5200 . 5_445 no
H57F H54C 2.1800 . . no
H57F H55B 2.4600 . . no
H57F C54 2.6600 . . no
H57F H54B 2.3000 . . no
H58A C36 2.9100 . 2_656 no
H58A C37 3.0200 . 2_656 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)
#
C57A H57A Cl2 0.9600 2.7200 3.564(9) 147.00 5_545 yes




#===END
_database_code_depnum_ccdc_archive 'CCDC 997912'
#######################################################################
#
#                 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_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H130 As4 Fe2 O4, 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C116 H134 As4 Cl4 Fe2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2145.41
_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
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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'
C C 0.0181 0.0091 '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  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   16.0862(4)
_cell_length_b                   23.1908(5)
_cell_length_c                   29.2063(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.712(2)
_cell_angle_gamma                90
_cell_volume                     10584.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    5522
_cell_measurement_theta_min      3.4105
_cell_measurement_theta_max      76.2254
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.1113
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0477
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4456
_exptl_absorpt_coefficient_mu    4.907
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.60309
_exptl_absorpt_correction_T_max  1.00000

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.0(1)
_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            18697
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         76.50
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10673
# number of observed reflections (> n sig(I))
_reflns_number_gt                7873
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.1102P)²+4.4031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10673
_refine_ls_number_parameters     595
_refine_ls_number_restraints     25
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.104

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

# 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
As1 As Uani 0.48144(3) 0.08106(2) 0.19726(1) 1.000 0.0401(1) . .
As2 As Uani 0.42447(4) 0.14675(2) 0.24731(2) 1.000 0.0505(2) . .
Fe1 Fe Uani 0.45525(4) 0.11398(3) 0.11605(2) 1.000 0.0323(2) . .
O1 O Uani 0.2986(2) 0.17116(16) 0.12508(13) 1.000 0.0527(11) . .
O2 O Uani 0.5504(2) 0.21859(14) 0.14885(11) 1.000 0.0486(10) . .
C1 C Uani 0.3594(3) 0.14758(19) 0.12213(14) 1.000 0.0409(11) . .
C2 C Uani 0.5147(3) 0.17695(18) 0.13667(14) 1.000 0.0380(11) . .
C3 C Uani 0.4909(3) 0.02731(16) 0.09928(13) 1.000 0.0332(10) . .
C4 C Uani 0.5465(3) 0.06982(17) 0.08729(13) 1.000 0.0350(11) . .
C5 C Uani 0.4950(3) 0.10695(17) 0.05189(13) 1.000 0.0338(10) . .
C6 C Uani 0.4085(3) 0.08927(16) 0.04455(12) 1.000 0.0331(10) . .
C7 C Uani 0.4049(3) 0.04041(16) 0.07508(12) 1.000 0.0333(10) . .
C8 C Uani 0.5185(3) -0.02530(17) 0.12874(13) 1.000 0.0374(10) . .
C9 C Uani 0.4689(3) -0.04968(18) 0.15696(14) 1.000 0.0400(11) . .
C10 C Uani 0.4950(3) -0.1010(2) 0.18178(15) 1.000 0.0471(14) . .
C11 C Uani 0.5702(4) -0.1282(2) 0.17949(18) 1.000 0.0519(14) . .
C12 C Uani 0.6191(3) -0.1040(2) 0.15098(19) 1.000 0.0507(16) . .
C13 C Uani 0.5936(3) -0.05304(19) 0.12602(16) 1.000 0.0424(12) . .
C14 C Uani 0.5989(4) -0.1839(2) 0.2059(2) 1.000 0.0641(19) . .
C15 C Uani 0.5976(10) -0.2354(5) 0.1727(6) 0.600 0.075(4) . .
C16 C Uani 0.6322(14) -0.2938(7) 0.1926(7) 0.600 0.105(4) . .
C17 C Uani 0.5831(10) -0.3155(6) 0.2266(6) 0.600 0.105(4) . .
C18 C Uani 0.6418(3) 0.07205(17) 0.10242(15) 1.000 0.0373(11) . .
C19 C Uani 0.6854(3) 0.07761(19) 0.14943(15) 1.000 0.0429(12) . .
C20 C Uani 0.7737(3) 0.0793(2) 0.16152(18) 1.000 0.0498(16) . .
C21 C Uani 0.8219(3) 0.0764(2) 0.1273(2) 1.000 0.0503(14) . .
C22 C Uani 0.7778(3) 0.0702(2) 0.08103(18) 1.000 0.0475(12) . .
C23 C Uani 0.6891(3) 0.06843(19) 0.06871(16) 1.000 0.0416(12) . .
C24 C Uani 0.9187(4) 0.0820(3) 0.1407(3) 1.000 0.077(2) . .
C25 C Uani 0.9680(5) 0.0287(4) 0.1402(4) 1.000 0.098(3) . .
C26 C Uani 0.9562(7) -0.0106(5) 0.1755(5) 0.770 0.098(3) . .
C27 C Uani 1.0211(8) -0.0600(5) 0.1819(6) 0.770 0.118(6) . .
C28 C Uani 0.5288(3) 0.14953(17) 0.02265(13) 1.000 0.0350(11) . .
C29 C Uani 0.5886(3) 0.19163(19) 0.04085(14) 1.000 0.0405(11) . .
C30 C Uani 0.6212(3) 0.2276(2) 0.01095(16) 1.000 0.0429(12) . .
C31 C Uani 0.5951(3) 0.22224(18) -0.03767(15) 1.000 0.0394(12) . .
C32 C Uani 0.5354(3) 0.17956(18) -0.05575(14) 1.000 0.0395(11) . .
C33 C Uani 0.5023(3) 0.14385(17) -0.02623(13) 1.000 0.0355(11) . .
C34 C Uani 0.6293(3) 0.26156(19) -0.07036(16) 1.000 0.0448(14) . .
C35 C Uani 0.6716(3) 0.2293(2) -0.10444(15) 1.000 0.0426(11) . .
C36 C Uani 0.7016(3) 0.2700(2) -0.13836(17) 1.000 0.0505(16) . .
C37 C Uani 0.7477(4) 0.2385(3) -0.1705(2) 1.000 0.070(2) . .
C38 C Uani 0.3352(3) 0.11335(17) 0.00873(13) 1.000 0.0341(11) . .
C39 C Uani 0.3252(3) 0.17238(18) 0.00091(14) 1.000 0.0372(11) . .
C40 C Uani 0.2616(3) 0.19332(19) -0.03592(15) 1.000 0.0407(12) . .
C41 C Uani 0.2056(3) 0.1560(2) -0.06600(14) 1.000 0.0408(11) . .
C42 C Uani 0.2162(3) 0.0976(2) -0.05843(16) 1.000 0.0419(12) . .
C43 C Uani 0.2798(3) 0.07621(18) -0.02194(14) 1.000 0.0384(11) . .
C44 C Uani 0.1388(3) 0.1791(2) -0.10700(16) 1.000 0.0466(14) . .
C45 C Uani 0.1679(3) 0.1768(2) -0.15290(15) 1.000 0.0438(12) . .
C46 C Uani 0.1032(3) 0.2001(3) -0.19572(17) 1.000 0.0542(16) . .
C47 C Uani 0.1347(4) 0.1956(3) -0.24030(18) 1.000 0.0591(16) . .
C48 C Uani 0.3269(3) 0.00449(18) 0.07332(13) 1.000 0.0357(11) . .
C49 C Uani 0.2536(3) 0.0257(2) 0.08350(18) 1.000 0.0489(16) . .
C50 C Uani 0.1815(4) -0.0086(2) 0.0783(2) 1.000 0.0556(17) . .
C51 C Uani 0.1797(3) -0.0648(2) 0.06215(17) 1.000 0.0502(16) . .
C52 C Uani 0.2529(3) -0.0859(2) 0.05136(16) 1.000 0.0447(14) . .
C53 C Uani 0.3261(3) -0.05191(18) 0.05753(15) 1.000 0.0391(11) . .
C54 C Uani 0.0997(4) -0.1017(3) 0.0561(2) 1.000 0.0646(17) . .
C55 C Uani 0.0503(3) -0.1091(2) 0.0056(2) 1.000 0.0559(17) . .
C56 C Uani -0.0324(4) -0.1434(3) 0.0011(3) 1.000 0.072(2) . .
C57 C Uani -0.0808(4) -0.1544(3) -0.0492(3) 1.000 0.083(3) . .
C16A C Uani 0.610(2) -0.2892(10) 0.2093(10) 0.400 0.105(4) . .
C17A C Uani 0.6259(16) -0.3408(8) 0.1813(9) 0.400 0.105(4) . .
C15A C Uani 0.5741(18) -0.2389(8) 0.1782(9) 0.400 0.075(4) . .
C27A C Uani 1.074(3) -0.0545(14) 0.1982(17) 0.230 0.097(8) . .
C26A C Uani 1.034(2) 0.0034(15) 0.1814(11) 0.230 0.098(3) . .
Cl1 Cl Uani 0.28173(14) -0.07954(9) 0.20720(8) 1.000 0.0900(7) . .
Cl2 Cl Uani 0.24405(17) 0.04207(9) 0.21561(7) 1.000 0.0997(8) . .
C58 C Uani 0.3072(6) -0.0161(3) 0.2413(2) 1.000 0.086(3) . .
H10 H Uiso 0.46080 -0.11700 0.20010 1.000 0.0570 calc R
H9 H Uiso 0.41840 -0.03180 0.15940 1.000 0.0480 calc R
H15B H Uiso 0.62930 -0.22410 0.14970 0.600 0.0900 calc .
H16A H Uiso 0.62750 -0.32130 0.16700 0.600 0.1260 calc .
H16B H Uiso 0.69220 -0.29020 0.20840 0.600 0.1260 calc .
H17A H Uiso 0.60830 -0.35070 0.24070 0.600 0.1580 calc .
H17B H Uiso 0.52480 -0.32250 0.21030 0.600 0.1580 calc .
H17C H Uiso 0.58460 -0.28710 0.25080 0.600 0.1580 calc .
H19 H Uiso 0.65500 0.08020 0.17280 1.000 0.0520 calc R
H20 H Uiso 0.80190 0.08250 0.19310 1.000 0.0600 calc R
H22 H Uiso 0.80800 0.06730 0.05760 1.000 0.0570 calc R
H23 H Uiso 0.66080 0.06470 0.03710 1.000 0.0500 calc R
H24A H Uiso 0.93530 0.10940 0.11940 1.000 0.0930 calc R
H24B H Uiso 0.93510 0.09840 0.17210 1.000 0.0930 calc R
H25A H Uiso 0.95020 0.01060 0.10950 0.770 0.1180 calc .
H25B H Uiso 1.02830 0.03820 0.14540 0.770 0.1180 calc .
H26A H Uiso 0.89870 -0.02630 0.16680 0.770 0.1180 calc .
H26B H Uiso 0.96250 0.00970 0.20520 0.770 0.1180 calc .
H27A H Uiso 1.01210 -0.08550 0.20620 0.770 0.1780 calc .
H27B H Uiso 1.07810 -0.04460 0.19070 0.770 0.1780 calc .
H27C H Uiso 1.01390 -0.08090 0.15280 0.770 0.1780 calc .
H29 H Uiso 0.60720 0.19600 0.07330 1.000 0.0490 calc R
H30 H Uiso 0.66120 0.25570 0.02390 1.000 0.0520 calc R
H32 H Uiso 0.51740 0.17490 -0.08820 1.000 0.0470 calc R
H33 H Uiso 0.46210 0.11590 -0.03920 1.000 0.0430 calc R
H34A H Uiso 0.67080 0.28770 -0.05150 1.000 0.0540 calc R
H34B H Uiso 0.58260 0.28460 -0.08840 1.000 0.0540 calc R
H35A H Uiso 0.63110 0.20190 -0.12240 1.000 0.0510 calc R
H35B H Uiso 0.72020 0.20770 -0.08660 1.000 0.0510 calc R
H36A H Uiso 0.65250 0.29000 -0.15740 1.000 0.0610 calc R
H36B H Uiso 0.73970 0.29860 -0.12030 1.000 0.0610 calc R
H37A H Uiso 0.76520 0.26560 -0.19120 1.000 0.1040 calc R
H37B H Uiso 0.70990 0.21050 -0.18880 1.000 0.1040 calc R
H37C H Uiso 0.79710 0.21930 -0.15180 1.000 0.1040 calc R
H39 H Uiso 0.36140 0.19800 0.02060 1.000 0.0450 calc R
H40 H Uiso 0.25610 0.23290 -0.04080 1.000 0.0490 calc R
H42 H Uiso 0.18000 0.07210 -0.07820 1.000 0.0510 calc R
H43 H Uiso 0.28580 0.03650 -0.01770 1.000 0.0460 calc R
H44A H Uiso 0.12590 0.21880 -0.10060 1.000 0.0560 calc R
H44B H Uiso 0.08670 0.15680 -0.11040 1.000 0.0560 calc R
H45A H Uiso 0.18070 0.13710 -0.15900 1.000 0.0530 calc R
H45B H Uiso 0.22050 0.19870 -0.14900 1.000 0.0530 calc R
H46A H Uiso 0.05010 0.17870 -0.19970 1.000 0.0650 calc R
H46B H Uiso 0.09130 0.24020 -0.19030 1.000 0.0650 calc R
H47A H Uiso 0.09220 0.21070 -0.26630 1.000 0.0890 calc R
H47B H Uiso 0.14540 0.15590 -0.24620 1.000 0.0890 calc R
H47C H Uiso 0.18670 0.21720 -0.23680 1.000 0.0890 calc R
H49 H Uiso 0.25240 0.06350 0.09400 1.000 0.0590 calc R
H50 H Uiso 0.13290 0.00650 0.08590 1.000 0.0670 calc R
H52 H Uiso 0.25340 -0.12330 0.03980 1.000 0.0540 calc R
H53 H Uiso 0.37530 -0.06730 0.05090 1.000 0.0470 calc R
H54A H Uiso 0.11610 -0.13950 0.06950 1.000 0.0770 calc R
H54B H Uiso 0.06240 -0.08430 0.07390 1.000 0.0770 calc R
H55A H Uiso 0.08630 -0.12870 -0.01180 1.000 0.0670 calc R
H55B H Uiso 0.03650 -0.07130 -0.00840 1.000 0.0670 calc R
H56A H Uiso -0.01870 -0.18020 0.01690 1.000 0.0860 calc R
H56B H Uiso -0.06940 -0.12260 0.01720 1.000 0.0860 calc R
H57A H Uiso -0.13160 -0.17610 -0.04930 1.000 0.1250 calc R
H57B H Uiso -0.04520 -0.17580 -0.06530 1.000 0.1250 calc R
H57C H Uiso -0.09620 -0.11820 -0.06500 1.000 0.1250 calc R
H12 H Uiso 0.66950 -0.12210 0.14850 1.000 0.0610 calc R
H13 H Uiso 0.62750 -0.03750 0.10740 1.000 0.0510 calc R
H14A H Uiso 0.56160 -0.19210 0.22680 0.600 0.0770 calc .
H14B H Uiso 0.65650 -0.17890 0.22510 0.600 0.0770 calc .
H15A H Uiso 0.53870 -0.24110 0.15560 0.600 0.0900 calc .
H14C H Uiso 0.66080 -0.18270 0.21620 0.400 0.0770 . .
H14D H Uiso 0.57690 -0.18350 0.23410 0.400 0.0770 . .
H15C H Uiso 0.51230 -0.24190 0.16830 0.400 0.0900 calc .
H15D H Uiso 0.59680 -0.23870 0.15020 0.400 0.0900 calc .
H16D H Uiso 0.66360 -0.27770 0.23060 0.400 0.1260 calc .
H16E H Uiso 0.57050 -0.29980 0.22830 0.400 0.1260 calc .
H17D H Uiso 0.64990 -0.37140 0.20240 0.400 0.1580 calc .
H17E H Uiso 0.66510 -0.33050 0.16240 0.400 0.1580 calc .
H17F H Uiso 0.57280 -0.35330 0.16120 0.400 0.1580 calc .
H25C H Uiso 0.99800 0.03370 0.11530 0.230 0.1180 . .
H25D H Uiso 0.92630 -0.00150 0.12970 0.230 0.1180 . .
H26C H Uiso 1.08400 0.02710 0.18180 0.230 0.1180 calc .
H26D H Uiso 1.01350 0.01620 0.20830 0.230 0.1180 calc .
H27D H Uiso 1.11480 -0.04960 0.22790 0.230 0.1450 calc .
H27E H Uiso 1.10320 -0.06940 0.17540 0.230 0.1450 calc .
H27F H Uiso 1.03060 -0.08100 0.20180 0.230 0.1450 calc .
H58A H Uiso 0.29860 -0.02290 0.27260 1.000 0.1040 calc R
H58B H Uiso 0.36710 -0.00680 0.24440 1.000 0.1040 calc 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
As1 As2 2.4356(7) . . yes
As1 Fe1 2.4315(7) . . yes
As1 As2 2.4638(7) . 2_655 yes
As2 As2 2.3976(9) . 2_655 yes
Fe1 C1 1.774(5) . . yes
Fe1 C2 1.771(4) . . yes
Fe1 C3 2.178(4) . . yes
Fe1 C4 2.120(5) . . yes
Fe1 C5 2.125(4) . . yes
Fe1 C6 2.124(4) . . yes
Fe1 C7 2.131(4) . . yes
Cl1 C58 1.769(7) . . yes
Cl2 C58 1.747(8) . . yes
O1 C1 1.142(6) . . yes
O2 C2 1.137(5) . . yes
C3 C4 1.429(6) . . no
C3 C7 1.429(6) . . no
C3 C8 1.498(5) . . no
C4 C5 1.446(6) . . no
C4 C18 1.492(7) . . no
C5 C6 1.417(7) . . no
C5 C28 1.490(6) . . no
C6 C38 1.487(6) . . no
C6 C7 1.452(5) . . no
C7 C48 1.497(7) . . no
C8 C13 1.388(7) . . no
C8 C9 1.396(6) . . no
C9 C10 1.405(6) . . no
C10 C11 1.380(8) . . no
C11 C14 1.519(7) . . no
C11 C12 1.392(8) . . no
C12 C13 1.398(7) . . no
C14 C15A 1.51(2) . . no
C14 C15 1.535(15) . . no
C15 C16 1.53(2) . . no
C15A C16A 1.51(3) . . no
C16 C17 1.50(3) . . no
C16A C17A 1.51(3) . . no
C18 C19 1.392(6) . . no
C18 C23 1.382(7) . . no
C19 C20 1.381(7) . . no
C20 C21 1.404(7) . . no
C21 C24 1.519(9) . . no
C21 C22 1.377(8) . . no
C22 C23 1.387(7) . . no
C24 C25 1.471(11) . . no
C25 C26A 1.52(3) . . no
C25 C26 1.422(17) . . no
C26 C27 1.531(17) . . no
C26A C27A 1.52(5) . . no
C28 C29 1.385(6) . . no
C28 C33 1.396(5) . . no
C29 C30 1.397(6) . . no
C30 C31 1.388(6) . . no
C31 C32 1.393(6) . . no
C31 C34 1.515(6) . . no
C32 C33 1.389(6) . . no
C34 C35 1.528(7) . . no
C35 C36 1.527(7) . . no
C36 C37 1.515(8) . . no
C38 C43 1.400(6) . . no
C38 C39 1.391(6) . . no
C39 C40 1.385(6) . . no
C40 C41 1.399(6) . . no
C41 C42 1.376(7) . . no
C41 C44 1.505(6) . . no
C42 C43 1.383(6) . . no
C44 C45 1.522(6) . . no
C45 C46 1.524(7) . . no
C46 C47 1.509(7) . . no
C48 C53 1.386(6) . . no
C48 C49 1.374(7) . . no
C49 C50 1.385(8) . . no
C50 C51 1.384(7) . . no
C51 C54 1.521(8) . . no
C51 C52 1.379(7) . . no
C52 C53 1.393(7) . . no
C54 C55 1.510(8) . . no
C55 C56 1.529(8) . . no
C56 C57 1.512(12) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14C 0.9700 . . no
C14 H14D 0.9700 . . no
C14 H14B 0.9700 . . no
C14 H14A 0.9700 . . no
C15 H15A 0.9700 . . no
C15 H15B 0.9700 . . no
C15A H15D 0.9700 . . no
C15A H15C 0.9700 . . no
C16 H16A 0.9700 . . no
C16 H16B 0.9700 . . no
C16A H16E 0.9700 . . no
C16A H16D 0.9700 . . no
C17 H17C 0.9600 . . no
C17 H17A 0.9600 . . no
C17 H17B 0.9600 . . no
C17A H17F 0.9600 . . no
C17A H17E 0.9600 . . no
C17A H17D 0.9600 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C22 H22 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24A 0.9700 . . no
C24 H24B 0.9700 . . no
C25 H25A 0.9700 . . no
C25 H25C 0.9700 . . no
C25 H25B 0.9700 . . no
C25 H25D 0.9700 . . no
C26 H26A 0.9700 . . no
C26 H26B 0.9700 . . no
C26A H26C 0.9700 . . no
C26A H26D 0.9700 . . no
C27 H27C 0.9600 . . no
C27 H27A 0.9600 . . no
C27 H27B 0.9600 . . no
C27A H27F 0.9500 . . no
C27A H27D 0.9600 . . no
C27A H27E 0.9700 . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33 0.9300 . . no
C34 H34B 0.9700 . . no
C34 H34A 0.9700 . . no
C35 H35B 0.9700 . . no
C35 H35A 0.9700 . . no
C36 H36B 0.9700 . . no
C36 H36A 0.9700 . . no
C37 H37A 0.9600 . . no
C37 H37C 0.9600 . . no
C37 H37B 0.9600 . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
C42 H42 0.9300 . . no
C43 H43 0.9300 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C45 H45B 0.9700 . . no
C45 H45A 0.9700 . . no
C46 H46A 0.9700 . . no
C46 H46B 0.9700 . . no
C47 H47A 0.9600 . . no
C47 H47B 0.9600 . . no
C47 H47C 0.9600 . . no
C49 H49 0.9300 . . no
C50 H50 0.9300 . . no
C52 H52 0.9300 . . no
C53 H53 0.9300 . . no
C54 H54A 0.9700 . . no
C54 H54B 0.9700 . . no
C55 H55B 0.9700 . . no
C55 H55A 0.9700 . . no
C56 H56A 0.9700 . . no
C56 H56B 0.9700 . . no
C57 H57C 0.9600 . . no
C57 H57A 0.9600 . . no
C57 H57B 0.9600 . . no
C58 H58A 0.9700 . . no
C58 H58B 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
As2 As1 Fe1 112.72(3) . . . yes
As2 As1 As2 58.59(2) . . 2_655 yes
As2 As1 Fe1 112.60(3) 2_655 . . yes
As1 As2 As1 75.39(2) . . 2_655 yes
As1 As2 As2 61.29(2) . . 2_655 yes
As1 As2 As2 60.12(2) 2_655 . 2_655 yes
As1 Fe1 C1 89.66(13) . . . yes
As1 Fe1 C2 88.42(13) . . . yes
As1 Fe1 C3 86.31(10) . . . yes
As1 Fe1 C4 104.99(11) . . . yes
As1 Fe1 C5 144.83(12) . . . yes
As1 Fe1 C6 144.45(11) . . . yes
As1 Fe1 C7 104.56(10) . . . yes
C1 Fe1 C2 90.9(2) . . . yes
C1 Fe1 C3 135.2(2) . . . yes
C1 Fe1 C4 162.17(17) . . . yes
C1 Fe1 C5 124.92(18) . . . yes
C1 Fe1 C6 95.93(18) . . . yes
C1 Fe1 C7 100.62(19) . . . yes
C2 Fe1 C3 133.5(2) . . . yes
C2 Fe1 C4 99.46(19) . . . yes
C2 Fe1 C5 96.43(18) . . . yes
C2 Fe1 C6 126.42(17) . . . yes
C2 Fe1 C7 162.56(19) . . . yes
C3 Fe1 C4 38.82(17) . . . yes
C3 Fe1 C5 65.20(15) . . . yes
C3 Fe1 C6 65.20(15) . . . yes
C3 Fe1 C7 38.73(17) . . . yes
C4 Fe1 C5 39.83(15) . . . yes
C4 Fe1 C6 66.24(17) . . . yes
C4 Fe1 C7 66.26(18) . . . yes
C5 Fe1 C6 38.98(18) . . . yes
C5 Fe1 C7 66.24(16) . . . yes
C6 Fe1 C7 39.90(14) . . . yes
Fe1 C1 O1 177.1(4) . . . yes
Fe1 C2 O2 177.4(4) . . . yes
Fe1 C3 C4 68.4(2) . . . yes
Fe1 C3 C7 68.9(2) . . . yes
Fe1 C3 C8 132.9(3) . . . yes
C4 C3 C7 108.7(3) . . . no
C4 C3 C8 125.8(4) . . . no
C7 C3 C8 125.3(4) . . . no
Fe1 C4 C3 72.8(3) . . . yes
Fe1 C4 C5 70.3(3) . . . yes
Fe1 C4 C18 128.7(3) . . . yes
C3 C4 C5 107.5(4) . . . no
C3 C4 C18 127.6(4) . . . no
C5 C4 C18 124.4(4) . . . no
Fe1 C5 C4 69.9(2) . . . yes
Fe1 C5 C6 70.5(2) . . . yes
Fe1 C5 C28 133.0(3) . . . yes
C4 C5 C6 108.2(4) . . . no
C4 C5 C28 125.4(4) . . . no
C6 C5 C28 125.7(4) . . . no
Fe1 C6 C5 70.6(2) . . . yes
Fe1 C6 C7 70.3(2) . . . yes
Fe1 C6 C38 128.9(3) . . . yes
C5 C6 C7 108.3(4) . . . no
C5 C6 C38 125.7(4) . . . no
C7 C6 C38 125.8(4) . . . no
Fe1 C7 C3 72.4(2) . . . yes
Fe1 C7 C6 69.8(2) . . . yes
Fe1 C7 C48 132.0(3) . . . yes
C3 C7 C6 107.2(4) . . . no
C3 C7 C48 127.2(3) . . . no
C6 C7 C48 124.7(4) . . . no
C3 C8 C9 122.4(4) . . . no
C3 C8 C13 119.2(4) . . . no
C9 C8 C13 118.3(4) . . . no
C8 C9 C10 120.3(4) . . . no
C9 C10 C11 121.4(4) . . . no
C10 C11 C12 118.1(4) . . . no
C10 C11 C14 121.9(5) . . . no
C12 C11 C14 120.0(5) . . . no
C11 C12 C13 121.0(5) . . . no
C8 C13 C12 120.9(4) . . . no
C11 C14 C15 112.6(7) . . . no
C11 C14 C15A 115.8(10) . . . no
C14 C15 C16 120.1(13) . . . no
C14 C15A C16A 108.4(19) . . . no
C15 C16 C17 110.5(16) . . . no
C15A C16A C17A 112(2) . . . no
C19 C18 C23 118.3(4) . . . no
C4 C18 C19 122.5(4) . . . no
C4 C18 C23 119.2(4) . . . no
C18 C19 C20 120.2(4) . . . no
C19 C20 C21 121.7(5) . . . no
C20 C21 C24 121.2(5) . . . no
C20 C21 C22 117.4(5) . . . no
C22 C21 C24 121.4(5) . . . no
C21 C22 C23 121.1(5) . . . no
C18 C23 C22 121.3(4) . . . no
C21 C24 C25 116.6(6) . . . no
C24 C25 C26 111.5(9) . . . no
C24 C25 C26A 126.4(15) . . . no
C25 C26 C27 111.3(10) . . . no
C25 C26A C27A 139(3) . . . no
C5 C28 C29 124.2(3) . . . no
C5 C28 C33 117.3(4) . . . no
C29 C28 C33 118.4(4) . . . no
C28 C29 C30 120.7(4) . . . no
C29 C30 C31 121.3(4) . . . no
C30 C31 C32 117.8(4) . . . no
C30 C31 C34 121.6(4) . . . no
C32 C31 C34 120.6(4) . . . no
C31 C32 C33 121.3(4) . . . no
C28 C33 C32 120.6(4) . . . no
C31 C34 C35 113.6(4) . . . no
C34 C35 C36 112.2(4) . . . no
C35 C36 C37 112.4(4) . . . no
C6 C38 C39 121.8(4) . . . no
C6 C38 C43 119.8(4) . . . no
C39 C38 C43 118.0(4) . . . no
C38 C39 C40 120.5(4) . . . no
C39 C40 C41 121.2(4) . . . no
C42 C41 C44 121.1(4) . . . no
C40 C41 C42 118.1(4) . . . no
C40 C41 C44 120.8(4) . . . no
C41 C42 C43 121.2(4) . . . no
C38 C43 C42 121.0(4) . . . no
C41 C44 C45 112.2(4) . . . no
C44 C45 C46 114.7(4) . . . no
C45 C46 C47 112.3(4) . . . no
C49 C48 C53 118.0(4) . . . no
C7 C48 C53 118.6(4) . . . no
C7 C48 C49 123.3(4) . . . no
C48 C49 C50 120.7(4) . . . no
C49 C50 C51 121.9(5) . . . no
C50 C51 C52 117.5(5) . . . no
C50 C51 C54 121.2(5) . . . no
C52 C51 C54 121.3(5) . . . no
C51 C52 C53 120.7(4) . . . no
C48 C53 C52 121.2(4) . . . no
C51 C54 C55 114.4(5) . . . no
C54 C55 C56 112.9(5) . . . no
C55 C56 C57 114.1(6) . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 120.00 . . . no
C8 C13 H13 120.00 . . . no
C12 C13 H13 120.00 . . . no
C11 C14 H14A 109.00 . . . no
C11 C14 H14B 109.00 . . . no
C11 C14 H14C 107.00 . . . no
C11 C14 H14D 107.00 . . . no
C15 C14 H14A 109.00 . . . no
C15 C14 H14B 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15A C14 H14C 108.00 . . . no
C15A C14 H14D 111.00 . . . no
H14C C14 H14D 107.00 . . . no
C14 C15 H15A 107.00 . . . no
C14 C15 H15B 107.00 . . . no
C16 C15 H15A 107.00 . . . no
C16 C15 H15B 107.00 . . . no
H15A C15 H15B 107.00 . . . no
C16A C15A H15C 110.00 . . . no
C16A C15A H15D 110.00 . . . no
H15C C15A H15D 108.00 . . . no
C14 C15A H15D 110.00 . . . no
C14 C15A H15C 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16B 110.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C17 C16 H16A 109.00 . . . no
C15A C16A H16D 109.00 . . . no
C15A C16A H16E 109.00 . . . no
C17A C16A H16D 109.00 . . . no
C17A C16A H16E 109.00 . . . no
H16D C16A H16E 108.00 . . . no
C16 C17 H17C 109.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
H17B C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
C16A C17A H17D 109.00 . . . no
H17D C17A H17E 110.00 . . . no
C16A C17A H17E 109.00 . . . no
C16A C17A H17F 109.00 . . . no
H17D C17A H17F 110.00 . . . no
H17E C17A H17F 109.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C23 C22 H22 119.00 . . . no
C21 C22 H22 119.00 . . . no
C18 C23 H23 119.00 . . . no
C22 C23 H23 119.00 . . . no
C25 C24 H24B 108.00 . . . no
C25 C24 H24A 108.00 . . . no
C21 C24 H24A 108.00 . . . no
H24A C24 H24B 107.00 . . . no
C21 C24 H24B 108.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 106.00 . . . no
C24 C25 H25D 106.00 . . . no
C26 C25 H25A 109.00 . . . no
C26 C25 H25B 109.00 . . . no
H25A C25 H25B 108.00 . . . no
C24 C25 H25A 109.00 . . . no
C26A C25 H25D 106.00 . . . no
H25C C25 H25D 106.00 . . . no
C26A C25 H25C 105.00 . . . no
C25 C26 H26A 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
C25 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C25 C26A H26D 102.00 . . . no
C27A C26A H26C 102.00 . . . no
C27A C26A H26D 102.00 . . . no
H26C C26A H26D 105.00 . . . no
C25 C26A H26C 102.00 . . . no
H27B C27 H27C 109.00 . . . no
C26 C27 H27B 110.00 . . . no
H27A C27 H27C 110.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
C26A C27A H27F 110.00 . . . no
C26A C27A H27D 109.00 . . . no
C26A C27A H27E 109.00 . . . no
H27D C27A H27E 109.00 . . . no
H27D C27A H27F 110.00 . . . no
H27E C27A H27F 109.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C31 C30 H30 119.00 . . . no
C29 C30 H30 119.00 . . . no
C33 C32 H32 119.00 . . . no
C31 C32 H32 119.00 . . . no
C28 C33 H33 120.00 . . . no
C32 C33 H33 120.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C31 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C31 C34 H34A 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
C36 C35 H35A 109.00 . . . no
C36 C35 H35B 109.00 . . . no
C37 C36 H36A 109.00 . . . no
C37 C36 H36B 109.00 . . . no
H36A C36 H36B 108.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C36 C37 H37A 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 109.00 . . . no
C36 C37 H37C 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C40 C39 H39 120.00 . . . no
C38 C39 H39 120.00 . . . no
C41 C40 H40 119.00 . . . no
C39 C40 H40 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C42 H42 119.00 . . . no
C38 C43 H43 120.00 . . . no
C42 C43 H43 119.00 . . . no
C41 C44 H44A 109.00 . . . no
C41 C44 H44B 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C45 C44 H44A 109.00 . . . no
C45 C44 H44B 109.00 . . . no
C44 C45 H45A 109.00 . . . no
C46 C45 H45B 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C46 C45 H45A 109.00 . . . no
H45A C45 H45B 108.00 . . . no
H46A C46 H46B 108.00 . . . no
C47 C46 H46B 109.00 . . . no
C45 C46 H46A 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C47 C46 H46A 109.00 . . . no
C46 C47 H47C 110.00 . . . no
H47A C47 H47B 109.00 . . . no
C46 C47 H47B 109.00 . . . no
C46 C47 H47A 110.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C50 C49 H49 120.00 . . . no
C48 C49 H49 120.00 . . . no
C49 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C51 C52 H52 120.00 . . . no
C53 C52 H52 120.00 . . . no
C52 C53 H53 119.00 . . . no
C48 C53 H53 119.00 . . . no
C51 C54 H54B 109.00 . . . no
C55 C54 H54A 109.00 . . . no
C55 C54 H54B 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C51 C54 H54A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
H55A C55 H55B 108.00 . . . no
C54 C55 H55B 109.00 . . . no
C56 C55 H55A 109.00 . . . no
C54 C55 H55A 109.00 . . . no
C55 C56 H56A 109.00 . . . no
C55 C56 H56B 109.00 . . . no
H56A C56 H56B 108.00 . . . no
C57 C56 H56A 109.00 . . . no
C57 C56 H56B 109.00 . . . no
C56 C57 H57C 109.00 . . . no
H57A C57 H57B 109.00 . . . no
H57A C57 H57C 110.00 . . . no
H57B C57 H57C 109.00 . . . no
C56 C57 H57A 109.00 . . . no
C56 C57 H57B 109.00 . . . no
Cl1 C58 Cl2 111.5(4) . . . yes
Cl1 C58 H58A 109.00 . . . no
Cl1 C58 H58B 109.00 . . . no
Cl2 C58 H58A 109.00 . . . no
Cl2 C58 H58B 109.00 . . . no
H58A C58 H58B 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 As1 As2 As1 -167.06(3) . . . 2_655 no
Fe1 As1 As2 As2 -103.44(3) . . . 2_655 no
As2 As1 As2 As1 -63.62(2) 2_655 . . 2_655 no
As2 As1 As2 As1 64.99(2) . . 2_655 2_655 no
Fe1 As1 As2 As2 103.66(3) . . 2_655 . no
Fe1 As1 As2 As1 168.65(3) . . 2_655 2_655 no
As2 As1 Fe1 C7 164.26(14) 2_655 . . . no
As2 As1 Fe1 C4 159.48(12) . . . . no
As2 As1 Fe1 C1 -30.81(15) . . . . no
As2 As1 Fe1 C1 -94.85(15) 2_655 . . . no
As2 As1 Fe1 C2 60.11(16) . . . . no
As2 As1 Fe1 C2 -3.94(16) 2_655 . . . no
As2 As1 Fe1 C3 -166.16(13) . . . . no
As2 As1 Fe1 C3 129.79(13) 2_655 . . . no
As2 As1 Fe1 C5 95.0(2) 2_655 . . . no
As2 As1 Fe1 C4 95.43(12) 2_655 . . . no
As2 As1 Fe1 C5 159.1(2) . . . . no
As2 As1 Fe1 C7 -131.69(14) . . . . no
As2 As1 Fe1 C6 -130.6(2) . . . . no
As2 As1 Fe1 C6 165.4(2) 2_655 . . . no
As1 As2 As2 As1 89.03(2) 2_655 . 2_655 . no
As1 As2 As2 As1 -89.03(2) . . 2_655 2_655 no
As1 Fe1 C3 C4 -119.6(2) . . . . no
C1 Fe1 C3 C4 154.6(3) . . . . no
C2 Fe1 C3 C4 -35.3(3) . . . . no
C5 Fe1 C3 C4 39.2(2) . . . . no
C6 Fe1 C3 C4 82.3(3) . . . . no
C7 Fe1 C3 C4 121.5(3) . . . . no
As1 Fe1 C3 C7 118.9(2) . . . . no
C1 Fe1 C3 C7 33.1(3) . . . . no
C2 Fe1 C3 C7 -156.8(3) . . . . no
C4 Fe1 C3 C7 -121.5(3) . . . . no
C5 Fe1 C3 C7 -82.4(3) . . . . no
C6 Fe1 C3 C7 -39.2(2) . . . . no
As1 Fe1 C3 C8 -0.2(4) . . . . no
C1 Fe1 C3 C8 -86.0(5) . . . . no
C2 Fe1 C3 C8 84.1(5) . . . . no
C4 Fe1 C3 C8 119.4(5) . . . . no
C5 Fe1 C3 C8 158.6(5) . . . . no
C6 Fe1 C3 C8 -158.3(5) . . . . no
C7 Fe1 C3 C8 -119.1(6) . . . . no
C5 Fe1 C7 C6 -37.1(3) . . . . no
As1 Fe1 C7 C48 60.0(4) . . . . no
C1 Fe1 C7 C48 -32.4(4) . . . . no
C3 Fe1 C7 C48 124.6(4) . . . . no
C4 Fe1 C7 C48 160.3(4) . . . . no
C5 Fe1 C7 C48 -156.0(4) . . . . no
C6 Fe1 C7 C48 -118.9(5) . . . . no
C7 Fe1 C5 C28 159.0(5) . . . . no
C5 Fe1 C6 C38 -120.7(5) . . . . no
C7 Fe1 C6 C38 120.6(5) . . . . no
C6 Fe1 C4 C3 -79.4(2) . . . . no
C7 Fe1 C4 C3 -35.6(2) . . . . no
As1 Fe1 C4 C5 -179.6(2) . . . . no
C2 Fe1 C4 C5 -88.7(3) . . . . no
C3 Fe1 C4 C5 116.4(3) . . . . no
C6 Fe1 C4 C5 37.0(2) . . . . no
C7 Fe1 C4 C5 80.8(3) . . . . no
As1 Fe1 C4 C18 -60.8(4) . . . . no
C2 Fe1 C4 C18 30.1(4) . . . . no
C3 Fe1 C4 C18 -124.7(4) . . . . no
C5 Fe1 C4 C18 118.8(5) . . . . no
As1 Fe1 C5 C4 0.6(4) . . . . no
As1 Fe1 C4 C3 64.0(2) . . . . no
C2 Fe1 C4 C3 154.9(2) . . . . no
C5 Fe1 C4 C3 -116.4(3) . . . . no
C3 Fe1 C5 C4 -38.2(2) . . . . no
C6 Fe1 C5 C4 -118.8(3) . . . . no
C7 Fe1 C5 C4 -80.9(3) . . . . no
As1 Fe1 C5 C6 119.4(2) . . . . no
C1 Fe1 C5 C6 -48.5(3) . . . . no
C2 Fe1 C5 C6 -144.1(3) . . . . no
C3 Fe1 C5 C6 80.6(2) . . . . no
C4 Fe1 C5 C6 118.8(3) . . . . no
C7 Fe1 C5 C6 38.0(2) . . . . no
As1 Fe1 C5 C28 -119.5(4) . . . . no
C1 Fe1 C5 C28 72.5(5) . . . . no
C6 Fe1 C4 C18 155.9(4) . . . . no
C7 Fe1 C4 C18 -160.4(4) . . . . no
C4 Fe1 C6 C38 -158.6(4) . . . . no
C2 Fe1 C5 C4 97.1(3) . . . . no
As1 Fe1 C6 C5 -120.4(2) . . . . no
C1 Fe1 C6 C5 141.9(3) . . . . no
C2 Fe1 C6 C5 46.3(3) . . . . no
C3 Fe1 C6 C5 -80.6(3) . . . . no
C4 Fe1 C6 C5 -37.8(2) . . . . no
C7 Fe1 C6 C5 -118.7(4) . . . . no
As1 Fe1 C6 C7 -1.7(4) . . . . no
C1 Fe1 C6 C7 -99.5(3) . . . . no
C2 Fe1 C6 C7 165.0(3) . . . . no
C3 Fe1 C6 C7 38.1(3) . . . . no
C4 Fe1 C6 C7 80.8(3) . . . . no
C2 Fe1 C5 C28 -23.1(5) . . . . no
C3 Fe1 C5 C28 -158.4(5) . . . . no
C1 Fe1 C5 C4 -167.3(3) . . . . no
C6 Fe1 C5 C28 121.1(5) . . . . no
C3 Fe1 C6 C38 158.7(4) . . . . no
As1 Fe1 C7 C6 179.0(2) . . . . no
C1 Fe1 C7 C6 86.5(3) . . . . no
As1 Fe1 C7 C3 -64.5(2) . . . . no
C1 Fe1 C7 C3 -157.0(2) . . . . no
C4 Fe1 C7 C3 35.7(2) . . . . no
C5 Fe1 C7 C3 79.4(3) . . . . no
C6 Fe1 C7 C3 116.5(4) . . . . no
C5 Fe1 C6 C7 118.7(4) . . . . no
As1 Fe1 C6 C38 118.9(3) . . . . no
C3 Fe1 C7 C6 -116.5(4) . . . . no
C2 Fe1 C6 C38 -74.4(5) . . . . no
C1 Fe1 C6 C38 21.2(4) . . . . no
C4 Fe1 C5 C28 -120.2(5) . . . . no
C4 Fe1 C7 C6 -80.8(3) . . . . no
C4 C3 C7 C6 4.7(4) . . . . no
C4 C3 C7 C48 173.4(4) . . . . no
C4 C3 C8 C13 -34.5(6) . . . . no
C4 C3 C7 Fe1 -56.8(3) . . . . no
C8 C3 C4 C5 169.8(4) . . . . no
C8 C3 C7 C48 -1.5(6) . . . . no
C8 C3 C7 Fe1 128.3(4) . . . . no
Fe1 C3 C8 C13 -127.4(4) . . . . no
C4 C3 C8 C9 149.4(4) . . . . no
C8 C3 C4 Fe1 -128.1(4) . . . . no
C7 C3 C8 C9 -36.6(6) . . . . no
C8 C3 C7 C6 -170.2(4) . . . . no
C7 C3 C8 C13 139.6(4) . . . . no
Fe1 C3 C8 C9 56.5(6) . . . . no
Fe1 C3 C7 C6 61.5(2) . . . . no
Fe1 C3 C7 C48 -129.8(4) . . . . no
C8 C3 C4 C18 -2.1(6) . . . . no
C7 C3 C4 C18 -177.0(4) . . . . no
Fe1 C3 C4 C18 126.0(4) . . . . no
C7 C3 C4 Fe1 57.1(3) . . . . no
Fe1 C3 C4 C5 -62.1(3) . . . . no
C7 C3 C4 C5 -5.0(4) . . . . no
C18 C4 C5 C6 175.6(4) . . . . no
C3 C4 C5 C28 -167.2(4) . . . . no
C18 C4 C5 Fe1 -124.0(4) . . . . no
C5 C4 C18 C19 126.7(4) . . . . no
C5 C4 C18 C23 -53.4(6) . . . . no
C18 C4 C5 C28 5.1(6) . . . . no
Fe1 C4 C18 C19 35.3(6) . . . . no
Fe1 C4 C18 C23 -144.8(3) . . . . no
C3 C4 C18 C19 -62.6(6) . . . . no
C3 C4 C5 Fe1 63.7(3) . . . . no
Fe1 C4 C5 C28 129.1(4) . . . . no
Fe1 C4 C5 C6 -60.4(3) . . . . no
C3 C4 C18 C23 117.3(5) . . . . no
C3 C4 C5 C6 3.4(4) . . . . no
C4 C5 C6 C7 -0.5(4) . . . . no
C28 C5 C6 C7 170.1(4) . . . . no
C4 C5 C6 C38 -175.6(4) . . . . no
C28 C5 C6 Fe1 -129.5(4) . . . . no
C4 C5 C6 Fe1 60.0(3) . . . . no
C4 C5 C28 C29 -52.7(6) . . . . no
C4 C5 C28 C33 122.9(5) . . . . no
C6 C5 C28 C29 138.3(5) . . . . no
C6 C5 C28 C33 -46.0(6) . . . . no
C28 C5 C6 C38 -5.0(6) . . . . no
Fe1 C5 C28 C29 42.2(7) . . . . no
Fe1 C5 C28 C33 -142.2(4) . . . . no
Fe1 C5 C6 C38 124.4(4) . . . . no
Fe1 C5 C6 C7 -60.5(3) . . . . no
Fe1 C6 C7 C48 127.8(4) . . . . no
C5 C6 C7 Fe1 60.6(3) . . . . no
C5 C6 C7 C3 -2.6(4) . . . . no
C5 C6 C7 C48 -171.6(4) . . . . no
C38 C6 C7 Fe1 -124.3(4) . . . . no
C38 C6 C7 C3 172.5(4) . . . . no
Fe1 C6 C7 C3 -63.2(3) . . . . no
Fe1 C6 C38 C39 49.0(6) . . . . no
Fe1 C6 C38 C43 -138.6(4) . . . . no
C5 C6 C38 C39 -44.0(6) . . . . no
C5 C6 C38 C43 128.4(5) . . . . no
C7 C6 C38 C39 141.7(4) . . . . no
C7 C6 C38 C43 -45.9(6) . . . . no
C38 C6 C7 C48 3.5(6) . . . . no
Fe1 C7 C48 C49 28.9(6) . . . . no
Fe1 C7 C48 C53 -155.7(3) . . . . no
C3 C7 C48 C49 128.8(5) . . . . no
C3 C7 C48 C53 -55.8(5) . . . . no
C6 C7 C48 C49 -64.4(6) . . . . no
C6 C7 C48 C53 111.0(5) . . . . no
C3 C8 C9 C10 176.2(4) . . . . no
C13 C8 C9 C10 0.0(6) . . . . no
C3 C8 C13 C12 -176.5(4) . . . . no
C9 C8 C13 C12 -0.2(6) . . . . no
C8 C9 C10 C11 0.8(7) . . . . no
C9 C10 C11 C12 -1.3(7) . . . . no
C9 C10 C11 C14 -179.6(4) . . . . no
C10 C11 C12 C13 1.1(7) . . . . no
C14 C11 C12 C13 179.5(5) . . . . no
C10 C11 C14 C15 112.7(8) . . . . no
C12 C11 C14 C15 -65.6(9) . . . . no
C11 C12 C13 C8 -0.4(7) . . . . no
C11 C14 C15 C16 174.3(13) . . . . no
C14 C15 C16 C17 60(2) . . . . no
C4 C18 C19 C20 179.8(4) . . . . no
C23 C18 C19 C20 -0.1(6) . . . . no
C4 C18 C23 C22 -179.9(4) . . . . no
C19 C18 C23 C22 0.1(6) . . . . no
C18 C19 C20 C21 1.0(7) . . . . no
C19 C20 C21 C22 -1.7(7) . . . . no
C19 C20 C21 C24 176.2(5) . . . . no
C20 C21 C22 C23 1.7(7) . . . . no
C24 C21 C22 C23 -176.3(5) . . . . no
C20 C21 C24 C25 105.6(8) . . . . no
C22 C21 C24 C25 -76.6(9) . . . . no
C21 C22 C23 C18 -0.9(7) . . . . no
C21 C24 C25 C26 -66.1(11) . . . . no
C24 C25 C26 C27 -168.1(10) . . . . no
C5 C28 C29 C30 175.9(4) . . . . no
C33 C28 C29 C30 0.3(7) . . . . no
C5 C28 C33 C32 -175.8(4) . . . . no
C29 C28 C33 C32 0.1(7) . . . . no
C28 C29 C30 C31 -0.2(7) . . . . no
C29 C30 C31 C32 -0.2(7) . . . . no
C29 C30 C31 C34 179.2(4) . . . . no
C30 C31 C32 C33 0.6(7) . . . . no
C34 C31 C32 C33 -178.8(4) . . . . no
C30 C31 C34 C35 123.2(5) . . . . no
C32 C31 C34 C35 -57.4(6) . . . . no
C31 C32 C33 C28 -0.6(7) . . . . no
C31 C34 C35 C36 177.3(4) . . . . no
C34 C35 C36 C37 177.0(4) . . . . no
C6 C38 C39 C40 173.2(4) . . . . no
C43 C38 C39 C40 0.6(7) . . . . no
C6 C38 C43 C42 -173.7(4) . . . . no
C39 C38 C43 C42 -1.0(7) . . . . no
C38 C39 C40 C41 0.4(7) . . . . no
C39 C40 C41 C42 -0.9(7) . . . . no
C39 C40 C41 C44 -177.7(4) . . . . no
C40 C41 C42 C43 0.6(7) . . . . no
C44 C41 C42 C43 177.3(4) . . . . no
C40 C41 C44 C45 96.9(5) . . . . no
C42 C41 C44 C45 -79.8(6) . . . . no
C41 C42 C43 C38 0.4(7) . . . . no
C41 C44 C45 C46 -179.5(4) . . . . no
C44 C45 C46 C47 -178.8(5) . . . . no
C7 C48 C49 C50 175.8(4) . . . . no
C53 C48 C49 C50 0.4(7) . . . . no
C7 C48 C53 C52 -174.6(4) . . . . no
C49 C48 C53 C52 1.1(6) . . . . no
C48 C49 C50 C51 -1.0(8) . . . . no
C49 C50 C51 C52 0.1(8) . . . . no
C49 C50 C51 C54 -179.3(5) . . . . no
C50 C51 C52 C53 1.3(7) . . . . no
C54 C51 C52 C53 -179.3(4) . . . . no
C50 C51 C54 C55 104.1(6) . . . . no
C52 C51 C54 C55 -75.3(7) . . . . no
C51 C52 C53 C48 -1.9(7) . . . . no
C51 C54 C55 C56 -176.6(5) . . . . no
C54 C55 C56 C57 -176.8(5) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
As1 C1 3.001(4) . . no
As1 C2 2.968(4) . . no
As1 C3 3.158(4) . . no
As1 C4 3.616(4) . . no
As1 C7 3.613(3) . . no
As1 C8 3.318(4) . . no
As1 C9 3.241(4) . . no
As2 O2 3.399(3) . 2_655 no
As2 Cl2 3.728(3) . . no
As1 H19 3.0400 . . no
As1 H9 2.9300 . . no
As2 H46B 3.0800 . 7_555 no
Fe1 H19 3.3400 . . no
Fe1 H39 3.4400 . . no
Fe1 H49 3.3800 . . no
Cl1 C27A 3.34(5) . 1_455 no
Cl2 C27A 3.48(4) . 1_455 no
Cl2 As2 3.728(3) . . no
Cl2 C17A 3.33(2) . 5_455 no
Cl2 C26A 3.41(3) . 1_455 no
Cl1 H27D 2.9700 . 1_455 no
Cl1 H37B 3.0900 . 3_655 no
Cl1 H27E 2.8100 . 1_455 no
Cl1 H14B 3.0500 . 2_655 no
Cl1 H9 3.0800 . . no
Cl1 H10 3.0600 . . no
Cl2 H27D 3.0500 . 1_455 no
Cl2 H17D 2.4900 . 5_455 no
Cl2 H20 3.0800 . 2_655 no
Cl2 H26C 2.5500 . 1_455 no
O2 As2 3.399(3) . 2_655 no
O2 C29 3.411(5) . . no
O2 C37 3.311(7) . 7_655 no
O1 H49 2.7000 . . no
O1 H17E 2.6300 . 5_455 no
O2 H29 2.6300 . . no
O2 H37C 2.8300 . 7_655 no
O2 H47A 2.9100 . 8_555 no
C1 C5 3.461(6) . . no
C1 As1 3.001(4) . . no
C1 As2 3.557(4) . . no
C1 O2 3.409(6) . . no
C1 C2 2.526(7) . . no
C1 C38 3.338(5) . . no
C1 C6 2.904(6) . . no
C1 C7 3.013(6) . . no
C1 C39 3.499(6) . . no
C1 C49 3.354(7) . . no
C2 C1 2.526(7) . . no
C2 C19 3.536(7) . . no
C2 As1 2.968(4) . . no
C2 O1 3.415(6) . . no
C2 C4 2.977(6) . . no
C2 C5 2.915(6) . . no
C2 C6 3.480(6) . . no
C2 C18 3.474(6) . . no
C2 C28 3.450(6) . . no
C2 C29 3.307(6) . . no
C2 As2 3.370(4) . 2_655 no
C3 C18 2.621(7) . . no
C3 C5 2.318(5) . . no
C3 As1 3.158(4) . . no
C3 C48 2.620(7) . . no
C3 C6 2.318(5) . . no
C4 C6 2.319(6) . . no
C4 C28 2.609(5) . . no
C4 C8 2.606(6) . . no
C4 C2 2.977(6) . . no
C4 As1 3.616(4) . . no
C4 C7 2.323(7) . . no
C5 C18 2.600(6) . . no
C5 C38 2.585(7) . . no
C5 C2 2.915(6) . . no
C5 C1 3.461(6) . . no
C5 C3 2.318(5) . . no
C5 C7 2.325(6) . . no
C6 C2 3.480(6) . . no
C6 C48 2.611(6) . . no
C6 C3 2.318(5) . . no
C6 C1 2.904(6) . . no
C6 C28 2.587(6) . . no
C6 C4 2.319(6) . . no
C7 As1 3.613(3) . . no
C7 C1 3.013(6) . . no
C7 C38 2.616(5) . . no
C7 C4 2.323(7) . . no
C7 C5 2.325(6) . . no
C7 C8 2.600(6) . . no
C8 C53 3.352(6) . . no
C8 C19 3.536(6) . . no
C9 C53 3.248(6) . . no
C9 As1 3.241(4) . . no
C9 C48 3.181(6) . . no
C13 C19 3.369(6) . . no
C13 C18 3.122(6) . . no
C17 C17 3.28(2) . 2_655 no
C17A Cl2 3.33(2) . 5_545 no
C18 C29 3.306(6) . . no
C18 C13 3.122(6) . . no
C19 C2 3.536(7) . . no
C19 C13 3.369(6) . . no
C19 C8 3.536(6) . . no
C20 C26 3.545(13) . . no
C20 C36 3.600(7) . 7_655 no
C23 C29 3.289(6) . . no
C23 C28 3.217(6) . . no
C26 C20 3.545(13) . . no
C26A Cl2 3.41(3) . 1_655 no
C27A Cl2 3.48(4) . 1_655 no
C27A Cl1 3.34(5) . 1_655 no
C28 C23 3.217(6) . . no
C28 C39 3.229(7) . . no
C29 C23 3.289(6) . . no
C29 O2 3.411(5) . . no
C29 C18 3.306(6) . . no
C29 C2 3.307(6) . . no
C33 C38 3.173(7) . . no
C33 C39 3.202(7) . . no
C36 C20 3.600(7) . 7_655 no
C37 O2 3.311(7) . 7_655 no
C38 C33 3.173(7) . . no
C38 C49 3.462(6) . . no
C39 C1 3.499(6) . . no
C39 C28 3.229(7) . . no
C39 C33 3.202(7) . . no
C40 C40 3.439(6) . 7_555 no
C43 C49 3.413(7) . . no
C43 C48 3.175(6) . . no
C48 C43 3.175(6) . . no
C48 C9 3.181(6) . . no
C49 C38 3.462(6) . . no
C49 C1 3.354(7) . . no
C49 C43 3.413(7) . . no
C53 C8 3.352(6) . . no
C53 C9 3.248(6) . . no
C1 H49 2.6000 . . no
C2 H29 2.6700 . . no
C3 H53 3.0000 . . no
C4 H13 2.8100 . . no
C5 H39 3.0000 . . no
C5 H23 2.9700 . . no
C6 H33 2.8500 . . no
C7 H43 2.9300 . . no
C7 H9 2.9400 . . no
C8 H53 2.9900 . . no
C11 H32 2.9100 . 3_655 no
C12 H32 3.0000 . 3_655 no
C12 H15B 2.7900 . . no
C12 H58A 2.9800 . 2_655 no
C13 H33 2.8800 . 3_655 no
C14 H17C 2.7600 . . no
C15 H12 3.0200 . . no
C15 H32 3.0500 . 3_655 no
C15A H32 3.0700 . 3_655 no
C17 H17B 2.8200 . 2_655 no
C17 H17C 3.0000 . 2_655 no
C17 H14A 2.8800 . . no
C18 H13 2.5600 . . no
C18 H29 3.0100 . . no
C19 H13 2.9900 . . no
C20 H36B 3.0600 . 7_655 no
C21 H26A 2.8000 . . no
C21 H36B 3.0500 . 7_655 no
C22 H25A 3.0300 . . no
C22 H25D 2.9800 . . no
C23 H13 2.9700 . . no
C23 H43 2.9300 . 3_655 no
C24 H17F 2.8400 . 5_555 no
C27 H46A 3.0700 . 3_655 no
C27A H47B 2.9300 . 4_655 no
C28 H39 2.9100 . . no
C28 H23 2.8500 . . no
C32 H53 2.9600 . 3_655 no
C32 H35A 2.8000 . . no
C33 H53 2.8700 . 3_655 no
C35 H32 2.9200 . . no
C37 H16D 3.0200 . 4_554 no
C38 H33 2.7400 . . no
C39 H40 2.9400 . 7_555 no
C39 H33 3.0300 . . no
C40 H40 2.8900 . 7_555 no
C41 H56B 2.9900 . 3_555 no
C42 H56B 2.9500 . 3_555 no
C42 H45A 3.0000 . . no
C45 H12 2.8800 . 3_655 no
C46 H47A 3.0900 . 2_554 no
C47 H46A 3.1000 . 2_554 no
C48 H9 2.7300 . . no
C48 H43 2.6900 . . no
C52 H55A 3.0400 . . no
C52 H35B 3.0000 . 3_655 no
C53 H23 2.8400 . 3_655 no
C53 H9 3.0300 . . no
C53 H43 2.9600 . . no
H9 Cl1 3.0800 . . no
H9 As1 2.9300 . . no
H9 C53 3.0300 . . no
H9 C7 2.9400 . . no
H9 C48 2.7300 . . no
H10 Cl1 3.0600 . . no
H10 H14A 2.3800 . . no
H10 H14D 2.4400 . . no
H12 H45B 2.5000 . 3_655 no
H12 H14C 2.4600 . . no
H12 H45A 2.3800 . 3_655 no
H12 H15B 2.4500 . . no
H12 C45 2.8800 . 3_655 no
H12 C15 3.0200 . . no
H13 C18 2.5600 . . no
H13 C19 2.9900 . . no
H13 C4 2.8100 . . no
H13 C23 2.9700 . . no
H14A H17C 2.3100 . . no
H14A C17 2.8800 . . no
H14A H10 2.3800 . . no
H14B Cl1 3.0500 . 2_655 no
H14B H37B 2.5600 . 4_555 no
H14C H12 2.4600 . . no
H14C H47C 2.5100 . 3_655 no
H14C H16D 2.2400 . . no
H14D H10 2.4400 . . no
H15A H17B 2.5200 . . no
H15A H32 2.4900 . 3_655 no
H15B H45B 2.4900 . 3_655 no
H15B C12 2.7900 . . no
H15B H12 2.4500 . . no
H15C H35A 2.5500 . 3_655 no
H15D H17E 2.3800 . . no
H16B H47C 2.5700 . 3_655 no
H16D C37 3.0200 . 4_555 no
H16D H37A 2.4900 . 4_555 no
H16D H14C 2.2400 . . no
H17B H15A 2.5200 . . no
H17B C17 2.8200 . 2_655 no
H17B H17C 2.4500 . 2_655 no
H17B H24B 2.4300 . 5_445 no
H17C C14 2.7600 . . no
H17C H14A 2.3100 . . no
H17C C17 3.0000 . 2_655 no
H17C H17B 2.4500 . 2_655 no
H17D Cl2 2.4900 . 5_545 no
H17E H15D 2.3800 . . no
H17E O1 2.6300 . 5_545 no
H17F H24B 2.5700 . 5_445 no
H17F C24 2.8400 . 5_445 no
H17F H24A 2.4200 . 5_445 no
H19 Fe1 3.3400 . . no
H19 As1 3.0400 . . no
H20 Cl2 3.0800 . 2_655 no
H20 H24B 2.3900 . . no
H22 H24A 2.5800 . . no
H23 C28 2.8500 . . no
H23 C5 2.9700 . . no
H23 C53 2.8400 . 3_655 no
H23 H53 2.5000 . 3_655 no
H24A H22 2.5800 . . no
H24A H17F 2.4200 . 5_555 no
H24B H26B 2.2700 . . no
H24B H26D 2.3900 . . no
H24B H17B 2.4300 . 5_555 no
H24B H17F 2.5700 . 5_555 no
H24B H20 2.3900 . . no
H25A H27C 2.5600 . . no
H25A C22 3.0300 . . no
H25B H27B 2.3600 . . no
H25C H50 2.5900 . 1_655 no
H25D C22 2.9800 . . no
H25D H42 2.5800 . 3_655 no
H26A C21 2.8000 . . no
H26B H24B 2.2700 . . no
H26C Cl2 2.5500 . 1_655 no
H26D H26D 2.5700 . 2_755 no
H26D H24B 2.3900 . . no
H27A H46A 2.3700 . 3_655 no
H27B H25B 2.3600 . . no
H27C H44B 2.5100 . 3_655 no
H27C H25A 2.5600 . . no
H27D Cl1 2.9700 . 1_655 no
H27D H47B 2.5900 . 4_655 no
H27D Cl2 3.0500 . 1_655 no
H27E Cl1 2.8100 . 1_655 no
H29 C2 2.6700 . . no
H29 C18 3.0100 . . no
H29 O2 2.6300 . . no
H29 H36B 2.5200 . 7_655 no
H30 H35B 2.4600 . 7_655 no
H30 H34A 2.3600 . . no
H32 H35A 2.3700 . . no
H32 C35 2.9200 . . no
H32 C15A 3.0700 . 3_655 no
H32 C12 3.0000 . 3_655 no
H32 C15 3.0500 . 3_655 no
H32 C11 2.9100 . 3_655 no
H32 H15A 2.4900 . 3_655 no
H33 C6 2.8500 . . no
H33 C38 2.7400 . . no
H33 C39 3.0300 . . no
H33 C13 2.8800 . 3_655 no
H34A H30 2.3600 . . no
H34A H36B 2.5300 . . no
H34B H36A 2.5300 . . no
H34B H57B 2.4900 . 5_555 no
H35A H32 2.3700 . . no
H35A H15C 2.5500 . 3_655 no
H35A H37B 2.5600 . . no
H35A C32 2.8000 . . no
H35B H37C 2.5200 . . no
H35B C52 3.0000 . 3_655 no
H35B H52 2.3700 . 3_655 no
H35B H30 2.4600 . 7_655 no
H36A H34B 2.5300 . . no
H36B H34A 2.5300 . . no
H36B C20 3.0600 . 7_655 no
H36B C21 3.0500 . 7_655 no
H36B H29 2.5200 . 7_655 no
H37A H16D 2.4900 . 4_554 no
H37B H35A 2.5600 . . no
H37B Cl1 3.0900 . 3_655 no
H37B H14B 2.5600 . 4_554 no
H37C H35B 2.5200 . . no
H37C O2 2.8300 . 7_655 no
H39 Fe1 3.4400 . . no
H39 C28 2.9100 . . no
H39 C5 3.0000 . . no
H40 H44A 2.4100 . . no
H40 H40 2.5600 . 7_555 no
H40 C39 2.9400 . 7_555 no
H40 C40 2.8900 . 7_555 no
H42 H44B 2.5200 . . no
H42 H25D 2.5800 . 3_655 no
H43 C7 2.9300 . . no
H43 C48 2.6900 . . no
H43 C23 2.9300 . 3_655 no
H43 C53 2.9600 . . no
H44A H40 2.4100 . . no
H44A H46B 2.5900 . . no
H44B H46A 2.5800 . . no
H44B H42 2.5200 . . no
H44B H27C 2.5100 . 3_655 no
H45A H47B 2.5100 . . no
H45A C42 3.0000 . . no
H45A H12 2.3800 . 3_655 no
H45B H15B 2.4900 . 3_655 no
H45B H47C 2.5300 . . no
H45B H12 2.5000 . 3_655 no
H46A H47A 2.3900 . 2_554 no
H46A H44B 2.5800 . . no
H46A C47 3.1000 . 2_554 no
H46A C27 3.0700 . 3_655 no
H46A H27A 2.3700 . 3_655 no
H46B As2 3.0800 . 7_555 no
H46B H44A 2.5900 . . no
H47A C46 3.0900 . 2_554 no
H47A O2 2.9100 . 8_454 no
H47A H46A 2.3900 . 2_554 no
H47B H45A 2.5100 . . no
H47B H27D 2.5900 . 4_454 no
H47B C27A 2.9300 . 4_454 no
H47C H16B 2.5700 . 3_655 no
H47C H45B 2.5300 . . no
H47C H14C 2.5100 . 3_655 no
H49 Fe1 3.3800 . . no
H49 O1 2.7000 . . no
H49 C1 2.6000 . . no
H50 H25C 2.5900 . 1_455 no
H50 H54B 2.3800 . . no
H52 H54A 2.5800 . . no
H52 H35B 2.3700 . 3_655 no
H53 C8 2.9900 . . no
H53 C3 3.0000 . . no
H53 C32 2.9600 . 3_655 no
H53 C33 2.8700 . 3_655 no
H53 H23 2.5000 . 3_655 no
H54A H52 2.5800 . . no
H54A H56A 2.5200 . . no
H54B H50 2.3800 . . no
H54B H56B 2.5200 . . no
H55A C52 3.0400 . . no
H55A H57B 2.5600 . . no
H56A H54A 2.5200 . . no
H56B H54B 2.5200 . . no
H56B C41 2.9900 . 3_555 no
H56B C42 2.9500 . 3_555 no
H57B H55A 2.5600 . . no
H57B H34B 2.4900 . 5_445 no
H58A C12 2.9800 . 2_655 no




#===END
_database_code_depnum_ccdc_archive 'CCDC 997913'
#######################################################################
#
#                 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_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C114 H130 Fe2 O4 P4 S3, C114 H130 Fe2 O4 P4 S3, C2 H3 N, 2(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            'C232 H267 Cl4 Fe4 N O8 P8 S6'
_chemical_formula_iupac          ?
_chemical_formula_weight         4002.86
_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'
P P 0.2955 0.4335 ' 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                   18.6002(4)
_cell_length_b                   19.1311(2)
_cell_length_c                   30.2819(5)
_cell_angle_alpha                89.890(1)
_cell_angle_beta                 88.546(2)
_cell_angle_gamma                84.899(1)
_cell_volume                     10729.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(2)
_cell_measurement_reflns_used    29834
_cell_measurement_theta_min      3.5120
_cell_measurement_theta_max      73.1150
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.4217
_exptl_crystal_size_mid          0.2274
_exptl_crystal_size_min          0.0581
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4236
_exptl_absorpt_coefficient_mu    4.128
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.793

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

# 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         '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            84816
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         73.8943
_diffrn_measured_fraction_theta_max 0.9520
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             41413
# number of observed reflections (> n sig(I))
_reflns_number_gt                29459
_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)+(0.1448P)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         41413
_refine_ls_number_parameters     2684
_refine_ls_number_restraints     727
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.087

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

# 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 0.90499(3) 0.30744(3) 0.23529(2) 1.000 0.0284(1) d . . .
Fe2 Fe Uani 0.71877(3) 0.45790(3) 0.43116(2) 1.000 0.0316(2) d . . .
S1 S Uani 0.86605(8) 0.49348(5) 0.25064(4) 1.000 0.0670(4) d . . .
S2 S Uani 0.91038(6) 0.47063(7) 0.35057(4) 1.000 0.0611(4) d . . .
S3 S Uani 0.75234(6) 0.55115(5) 0.33014(3) 1.000 0.0435(3) d . . .
P1 P Uani 0.82518(5) 0.39427(4) 0.26653(3) 1.000 0.0329(2) d . . .
P2 P Uani 0.83897(5) 0.39330(5) 0.33936(3) 1.000 0.0380(3) d . . .
P3 P Uani 0.73375(5) 0.44866(4) 0.35540(3) 1.000 0.0329(2) d . . .
P4 P Uani 0.86101(7) 0.54898(6) 0.30955(5) 1.000 0.0611(4) d . . .
O1 O Uani 1.01577(15) 0.34282(15) 0.29547(10) 1.000 0.0477(9) d . . .
O2 O Uani 0.94889(16) 0.40981(14) 0.17070(9) 1.000 0.0474(9) d . . .
O3 O Uani 0.82167(16) 0.33651(16) 0.44508(10) 1.000 0.0541(9) d . . .
O4 O Uani 0.83084(15) 0.55417(15) 0.43893(10) 1.000 0.0484(9) d . . .
C1 C Uani 0.81641(17) 0.24003(16) 0.22870(11) 1.000 0.0299(9) d . . .
C2 C Uani 0.86602(17) 0.21302(16) 0.26160(11) 1.000 0.0298(9) d . . .
C3 C Uani 0.93586(17) 0.19820(16) 0.23974(11) 1.000 0.0317(9) d . . .
C4 C Uani 0.92971(18) 0.21759(16) 0.19468(11) 1.000 0.0322(9) d . . .
C5 C Uani 0.85566(18) 0.24501(16) 0.18784(11) 1.000 0.0308(9) d . . .
C6 C Uani 0.73761(17) 0.25598(17) 0.23515(11) 1.000 0.0315(9) d . . .
C7 C Uani 0.69042(18) 0.24004(18) 0.20177(11) 1.000 0.0346(10) d . . .
C8 C Uani 0.70681(18) 0.28583(17) 0.27436(11) 1.000 0.0334(9) d . . .
C9 C Uani 0.6163(2) 0.2555(2) 0.20752(12) 1.000 0.0404(11) d . . .
C10 C Uani 0.63284(19) 0.30227(19) 0.27868(12) 1.000 0.0387(10) d . . .
C11 C Uani 0.58645(19) 0.2879(2) 0.24566(13) 1.000 0.0420(11) d . . .
C12 C Uani 0.5067(2) 0.3068(3) 0.25163(15) 1.000 0.0525(13) d . . .
C13 C Uani 0.4631(2) 0.2453(3) 0.2593(2) 1.000 0.0647(18) d . . .
C14 C Uani 0.3828(3) 0.2667(3) 0.2685(2) 1.000 0.0697(18) d . . .
C15 C Uani 0.3381(3) 0.2069(4) 0.2749(2) 1.000 0.087(2) d . . .
C16 C Uani 0.84759(18) 0.19149(17) 0.30708(11) 1.000 0.0336(10) d . . .
C17 C Uani 0.7921(2) 0.14782(19) 0.31380(13) 1.000 0.0407(11) d . . .
C18 C Uani 0.8856(2) 0.21108(19) 0.34356(12) 1.000 0.0394(11) d . . .
C19 C Uani 0.7749(3) 0.1249(3) 0.35590(16) 1.000 0.0651(18) d . A .
C20 C Uani 0.8673(3) 0.1888(3) 0.38539(15) 1.000 0.0633(16) d . A .
C21 C Uani 0.8115(4) 0.1462(4) 0.39254(18) 1.000 0.089(2) d DU . .
C22 C Uani 0.8065(7) 0.1058(8) 0.4372(3) 0.600 0.101(3) d DUP A 1
C23 C Uani 0.7328(7) 0.1212(8) 0.4570(4) 0.600 0.106(3) d DUP A 1
C24 C Uani 0.7242(7) 0.0879(7) 0.5029(4) 0.600 0.107(3) d DUP A 1
C25 C Uani 0.6520(8) 0.1029(7) 0.5216(4) 0.600 0.110(4) d DUP A 1
C26 C Uani 1.00108(19) 0.16074(18) 0.25936(12) 1.000 0.0367(10) d . . .
C27 C Uani 1.0693(2) 0.1839(2) 0.25240(15) 1.000 0.0455(11) d . . .
C28 C Uani 0.9954(2) 0.0977(2) 0.28091(14) 1.000 0.0447(11) d . . .
C29 C Uani 1.1303(2) 0.1446(3) 0.26623(18) 1.000 0.0591(15) d . . .
C30 C Uani 1.0572(3) 0.0580(2) 0.29451(19) 1.000 0.0611(14) d . . .
C31 C Uani 1.1249(3) 0.0816(3) 0.2879(2) 1.000 0.0656(18) d . . .
C32 C Uani 1.1915(3) 0.0382(4) 0.3025(3) 1.000 0.100(3) d DU . .
C33 C Uani 1.1859(9) 0.0204(11) 0.3500(6) 0.500 0.123(4) d DUP . 1
C33B C Uani 1.2235(9) 0.0728(9) 0.3393(6) 0.500 0.127(4) d DUP . 2
C34 C Uani 1.2472(10) -0.0177(11) 0.3730(6) 0.500 0.132(4) d DUP . 1
C34B C Uani 1.1854(10) 0.0534(10) 0.3801(6) 0.500 0.132(4) d DUP . 2
C35 C Uani 1.2456(12) -0.0325(11) 0.4207(6) 0.500 0.140(6) d DUP . 1
C35B C Uani 1.1464(11) -0.0096(11) 0.3885(8) 0.500 0.144(5) d DUP . 2
C36 C Uani 0.98480(18) 0.20154(18) 0.15870(12) 1.000 0.0356(10) d . . .
C37 C Uani 0.9981(2) 0.2490(2) 0.12532(12) 1.000 0.0397(11) d . . .
C38 C Uani 1.0190(2) 0.1335(2) 0.15544(13) 1.000 0.0417(11) d . . .
C39 C Uani 1.0434(2) 0.2289(2) 0.08942(13) 1.000 0.0440(11) d . . .
C40 C Uani 1.0635(2) 0.1139(2) 0.11933(14) 1.000 0.0472(11) d . . .
C41 C Uani 1.0761(2) 0.1615(2) 0.08564(13) 1.000 0.0459(11) d . . .
C42 C Uani 1.1202(2) 0.1374(3) 0.04502(14) 1.000 0.0537(14) d . . .
C43 C Uani 1.0764(2) 0.0967(3) 0.01340(15) 1.000 0.0580(16) d . . .
C44 C Uani 1.0195(3) 0.1439(3) -0.00999(19) 1.000 0.0697(17) d . . .
C45 C Uani 0.9766(4) 0.1034(4) -0.0410(3) 1.000 0.102(3) d . . .
C46 C Uani 0.82903(19) 0.26502(18) 0.14349(12) 1.000 0.0359(10) d . . .
C47 C Uani 0.8375(2) 0.2152(2) 0.10973(12) 1.000 0.0400(11) d . . .
C48 C Uani 0.7979(2) 0.3313(2) 0.13331(14) 1.000 0.0442(11) d . . .
C49 C Uani 0.8165(2) 0.2310(2) 0.06750(13) 1.000 0.0487(14) d . . .
C50 C Uani 0.7772(2) 0.3468(2) 0.08999(16) 1.000 0.0537(14) d . . .
C51 C Uani 0.7868(2) 0.2968(3) 0.05669(14) 1.000 0.0541(14) d U . .
C52 C Uani 0.762(2) 0.315(2) 0.0108(11) 0.700 0.073(3) d UP . 1
C53 C Uani 0.8265(6) 0.2963(6) -0.0254(3) 0.700 0.083(2) d UP . 1
C54 C Uani 0.8908(6) 0.3429(7) -0.0196(4) 0.700 0.100(3) d UP . 1
C55 C Uani 0.9456(8) 0.3271(8) -0.0557(4) 0.700 0.109(4) d UP . 1
C56 C Uani 0.65860(18) 0.50756(18) 0.48456(11) 1.000 0.0338(9) d . . .
C57 C Uani 0.65471(18) 0.43308(18) 0.48768(11) 1.000 0.0348(10) d . . .
C58 C Uani 0.62237(18) 0.41033(18) 0.44783(11) 1.000 0.0345(10) d . . .
C59 C Uani 0.60166(18) 0.47121(18) 0.42164(11) 1.000 0.0343(10) d . . .
C60 C Uani 0.62671(18) 0.53063(18) 0.44314(11) 1.000 0.0336(9) d . . .
C61 C Uani 0.68603(19) 0.55285(18) 0.51874(11) 1.000 0.0361(10) d . . .
C62 C Uani 0.6449(2) 0.61427(19) 0.53248(12) 1.000 0.0397(11) d . . .
C63 C Uani 0.7502(2) 0.5340(2) 0.54014(13) 1.000 0.0432(11) d . . .
C64 C Uani 0.6676(2) 0.6535(2) 0.56665(14) 1.000 0.0479(12) d . . .
C65 C Uani 0.7722(2) 0.5740(2) 0.57428(14) 1.000 0.0490(12) d . . .
C66 C Uani 0.7316(2) 0.6343(2) 0.58883(14) 1.000 0.0503(12) d . . .
C67 C Uani 0.7551(3) 0.6767(3) 0.6267(2) 1.000 0.0711(19) d . . .
C68 C Uani 0.8252(6) 0.7125(6) 0.6073(3) 0.600 0.068(4) d P . 1
C69 C Uani 0.8541(5) 0.7575(5) 0.6416(3) 0.600 0.064(3) d P . 1
C70 C Uani 0.9247(6) 0.7835(7) 0.6253(4) 0.600 0.080(4) d P . 1
C71 C Uani 0.67028(19) 0.38881(19) 0.52737(12) 1.000 0.0383(10) d . . .
C72 C Uani 0.6999(2) 0.3191(2) 0.52431(13) 1.000 0.0436(12) d . . .
C73 C Uani 0.6481(2) 0.4144(2) 0.56905(13) 1.000 0.0441(12) d . . .
C74 C Uani 0.7066(2) 0.2780(2) 0.56157(16) 1.000 0.0534(14) d . . .
C75 C Uani 0.6548(3) 0.3720(2) 0.60570(14) 1.000 0.0541(16) d . . .
C76 C Uani 0.6843(3) 0.3029(3) 0.60273(15) 1.000 0.0575(16) d . . .
C77 C Uani 0.6924(3) 0.2568(3) 0.64340(19) 1.000 0.0777(17) d DU . .
C78 C Uani 0.7670(4) 0.2363(4) 0.6560(3) 0.700 0.069(2) d DUP . 1
C79 C Uani 0.7744(5) 0.1902(5) 0.6972(3) 0.700 0.083(3) d DUP . 1
C80 C Uani 0.8510(6) 0.1611(6) 0.7046(3) 0.700 0.084(3) d DUP . 1
C81 C Uani 0.60422(19) 0.33817(18) 0.43842(12) 1.000 0.0359(10) d . . .
C82 C Uani 0.6288(2) 0.30176(19) 0.40055(12) 1.000 0.0411(11) d . . .
C83 C Uani 0.5572(2) 0.3065(2) 0.46740(13) 1.000 0.0436(11) d . . .
C84 C Uani 0.6060(3) 0.2364(2) 0.39114(14) 1.000 0.0504(14) d . . .
C85 C Uani 0.5353(2) 0.2412(2) 0.45803(15) 1.000 0.0524(12) d . . .
C86 C Uani 0.5586(3) 0.2050(2) 0.41931(16) 1.000 0.0542(16) d D . .
C87 C Uani 0.5362(4) 0.1328(3) 0.4079(3) 1.000 0.095(3) d DU . .
C88 C Uani 0.4665(6) 0.1118(8) 0.4221(6) 0.600 0.131(4) d DUP . 1
C89 C Uani 0.4159(8) 0.1575(8) 0.3913(6) 0.600 0.127(4) d DUP . 1
C90 C Uani 0.3424(9) 0.1448(9) 0.4101(7) 0.600 0.151(4) d DUP . 1
C91 C Uani 0.55384(19) 0.47325(19) 0.38321(11) 1.000 0.0362(10) d . . .
C92 C Uani 0.5597(2) 0.5192(2) 0.34801(12) 1.000 0.0430(11) d . . .
C93 C Uani 0.4949(2) 0.4334(2) 0.38483(13) 1.000 0.0424(11) d . . .
C94 C Uani 0.5074(2) 0.5242(2) 0.31576(13) 1.000 0.0513(14) d . . .
C95 C Uani 0.4439(2) 0.4395(2) 0.35268(15) 1.000 0.0520(14) d . . .
C96 C Uani 0.4493(2) 0.4847(3) 0.31736(15) 1.000 0.0563(14) d . . .
C97 C Uani 0.3924(3) 0.4904(4) 0.2826(2) 1.000 0.081(2) d . . .
C98 C Uani 0.3155(3) 0.4899(4) 0.29863(19) 1.000 0.0785(19) d . . .
C99 C Uani 0.2582(4) 0.4970(4) 0.2647(2) 1.000 0.092(3) d . . .
C100 C Uani 0.1854(4) 0.4944(5) 0.2794(3) 1.000 0.124(4) d . . .
C101 C Uani 0.60854(19) 0.60526(18) 0.43018(11) 1.000 0.0359(10) d . . .
C102 C Uani 0.5352(2) 0.6291(2) 0.42801(13) 1.000 0.0442(12) d . . .
C103 C Uani 0.6588(2) 0.65291(19) 0.42126(12) 1.000 0.0399(11) d . . .
C104 C Uani 0.5148(3) 0.6981(2) 0.41738(16) 1.000 0.0569(14) d . . .
C105 C Uani 0.6378(3) 0.7214(2) 0.41014(15) 1.000 0.0534(16) d . . .
C106 C Uani 0.5645(3) 0.7450(2) 0.40765(18) 1.000 0.0642(16) d D . .
C107 C Uani 0.5357(6) 0.8148(4) 0.3872(3) 0.600 0.063(3) d DUP . 1
C108 C Uani 0.5020(7) 0.8656(5) 0.4235(4) 0.600 0.096(3) d DUP . 1
C221 C Uani 0.97106(18) 0.32932(17) 0.27255(12) 1.000 0.0347(10) d . . .
C222 C Uani 0.9308(2) 0.36971(18) 0.19614(12) 1.000 0.0370(10) d . . .
C223 C Uani 0.7811(2) 0.3839(2) 0.43810(12) 1.000 0.0406(11) d . . .
C224 C Uani 0.7871(2) 0.5162(2) 0.43421(12) 1.000 0.0404(11) d . . .
C52B C Uani 0.765(5) 0.311(5) 0.008(3) 0.300 0.073(3) d UP . 2
C53B C Uani 0.8134(13) 0.3420(16) -0.0198(7) 0.300 0.086(3) d UP . 2
C54B C Uani 0.8845(15) 0.2982(17) -0.0260(8) 0.300 0.094(3) d UP . 2
C55B C Uani 0.9301(17) 0.2991(18) -0.0708(9) 0.300 0.101(5) d UP . 2
C68B C Uani 0.8308(6) 0.6885(7) 0.6369(4) 0.400 0.053(4) d P . 2
C69B C Uani 0.8579(8) 0.7394(9) 0.6011(5) 0.400 0.074(5) d P . 2
C70B C Uani 0.9375(9) 0.7496(9) 0.6058(6) 0.400 0.076(6) d P . 2
C10A C Uani 0.5514(10) 0.8257(6) 0.4102(6) 0.400 0.075(5) d DUP . 2
C10B C Uani 0.5394(12) 0.8778(8) 0.4533(7) 0.400 0.095(5) d DUP . 2
C10C C Uani 0.5923(11) 0.9431(8) 0.4407(5) 0.400 0.087(4) d DUP . 2
C10D C Uani 0.6203(13) 0.9846(10) 0.4754(6) 0.400 0.105(6) d DUP . 2
C22B C Uani 0.7705(10) 0.1486(9) 0.4388(5) 0.400 0.095(3) d DUP A 2
C23B C Uani 0.7919(11) 0.0803(10) 0.4603(6) 0.400 0.111(3) d DUP A 2
C24B C Uani 0.8666(11) 0.0970(14) 0.4795(7) 0.400 0.137(4) d DUP A 2
C25B C Uani 0.8421(17) 0.0951(17) 0.5280(7) 0.400 0.177(7) d DUP A 2
C78B C Uani 0.7496(11) 0.2862(10) 0.6745(6) 0.300 0.085(3) d DUP . 2
C79B C Uani 0.7663(11) 0.2445(12) 0.7168(6) 0.300 0.090(4) d DUP . 2
C80B C Uani 0.8295(14) 0.1930(14) 0.7094(9) 0.300 0.092(3) d DUP . 2
C88B C Uani 0.4517(9) 0.1469(11) 0.3973(11) 0.400 0.124(4) d DUP . 2
C89B C Uani 0.4134(11) 0.0788(10) 0.3972(10) 0.400 0.132(4) d DUP . 2
C90B C Uani 0.3315(11) 0.0850(11) 0.4016(10) 0.400 0.140(5) d DUP . 2
Fe3 Fe Uani 0.90872(3) 0.80021(3) 0.24656(2) 1.000 0.0366(2) d . . .
Fe4 Fe Uani 0.71153(3) 0.96090(3) 0.06889(2) 1.000 0.0298(1) d . . .
S4 S Uani 0.84350(7) 0.98910(5) 0.25008(3) 1.000 0.0535(4) d . . .
S5 S Uani 0.90190(5) 0.97838(5) 0.14953(3) 1.000 0.0453(3) d . . .
S6 S Uani 0.74194(5) 1.05670(4) 0.16955(3) 1.000 0.0363(2) d . . .
P5 P Uani 0.81928(5) 0.88650(5) 0.22830(3) 1.000 0.0362(2) d . . .
P6 P Uani 0.83046(5) 0.89888(4) 0.15647(3) 1.000 0.0359(2) d . . .
P7 P Uani 0.72418(5) 0.95347(4) 0.14457(3) 1.000 0.0320(2) d . . .
P8 P Uani 0.84737(6) 1.05127(5) 0.19321(4) 1.000 0.0438(3) d . . .
O5 O Uani 0.9792(2) 0.90015(17) 0.29836(15) 1.000 0.0784(13) d . . .
O6 O Uani 1.00275(17) 0.82713(18) 0.17087(13) 1.000 0.0677(11) d . . .
O7 O Uani 0.82585(14) 1.05567(14) 0.06117(9) 1.000 0.0430(8) d . . .
O8 O Uani 0.80795(16) 0.83327(15) 0.05621(9) 1.000 0.0484(8) d . . .
C14A C Uani 1.2391(8) 0.5856(8) 0.1277(6) 0.500 0.114(4) d DUP . 2
C14B C Uani 1.2861(9) 0.5580(10) 0.0893(6) 0.500 0.128(4) d DUP . 2
C14C C Uani 1.3501(10) 0.6008(12) 0.0807(8) 0.500 0.153(6) d DUP . 2
C16A C Uani 0.4677(7) 0.7143(7) 0.2437(6) 0.500 0.092(4) d DUP . 2
C16B C Uani 0.3906(7) 0.7379(9) 0.2338(6) 0.500 0.097(5) d DUP . 2
C16C C Uani 0.3493(10) 0.6751(10) 0.2388(8) 0.500 0.142(8) d DUP . 2
C18B C Uani 0.4567(14) 1.0108(13) 0.3142(7) 0.500 0.174(7) d DUP . 2
C111 C Uani 0.86370(19) 0.73937(17) 0.29819(12) 1.000 0.0344(10) d . . .
C112 C Uani 0.93727(19) 0.71221(17) 0.28742(12) 1.000 0.0364(10) d . . .
C113 C Uani 0.94034(19) 0.69127(17) 0.24238(12) 1.000 0.0366(10) d . . .
C114 C Uani 0.86940(19) 0.70510(17) 0.22475(12) 1.000 0.0352(10) d . . .
C115 C Uani 0.82180(19) 0.73169(17) 0.26000(11) 1.000 0.0341(10) d . . .
C116 C Uani 0.83877(19) 0.76255(18) 0.34303(12) 1.000 0.0367(10) d . . .
C117 C Uani 0.8078(2) 0.8302(2) 0.35212(14) 1.000 0.0458(11) d . . .
C118 C Uani 0.8484(2) 0.71628(19) 0.37857(12) 1.000 0.0388(11) d . . .
C119 C Uani 0.7903(3) 0.8513(2) 0.39524(15) 1.000 0.0553(16) d . . .
C120 C Uani 0.8310(2) 0.7368(2) 0.42099(13) 1.000 0.0469(12) d . . .
C121 C Uani 0.8016(3) 0.8059(2) 0.43061(14) 1.000 0.0550(14) d D . .
C122 C Uani 0.7860(4) 0.8292(3) 0.47715(16) 1.000 0.082(2) d D . .
C123 C Uani 0.8433(5) 0.8676(6) 0.4957(3) 1.000 0.166(4) d DU . .
C124 C Uani 0.9200(6) 0.8484(8) 0.4930(4) 1.000 0.177(5) d DU . .
C125 C Uani 0.9790(7) 0.8833(7) 0.5131(4) 1.000 0.185(6) d DU . .
C126 C Uani 0.99367(19) 0.69825(18) 0.32110(13) 1.000 0.0384(10) d . . .
C127 C Uani 1.0074(2) 0.7463(2) 0.35349(14) 1.000 0.0453(11) d . . .
C128 C Uani 1.0281(2) 0.6303(2) 0.32426(14) 1.000 0.0433(11) d . . .
C129 C Uani 1.0513(2) 0.7275(2) 0.38823(15) 1.000 0.0497(12) d . . .
C130 C Uani 1.0714(2) 0.6120(2) 0.35966(15) 1.000 0.0494(12) d . . .
C131 C Uani 1.0830(2) 0.6597(2) 0.39278(16) 1.000 0.0511(14) d . . .
C132 C Uani 1.1254(3) 0.6363(3) 0.43299(17) 1.000 0.0615(16) d . . .
C133 C Uani 1.0800(3) 0.5982(3) 0.46617(16) 1.000 0.0619(17) d . . .
C134 C Uani 1.0174(3) 0.6440(3) 0.4867(2) 1.000 0.0768(19) d . . .
C135 C Uani 0.9714(4) 0.6030(4) 0.5188(2) 1.000 0.104(3) d . . .
C136 C Uani 1.0042(2) 0.65600(18) 0.21833(13) 1.000 0.0394(11) d . . .
C137 C Uani 1.0721(2) 0.6812(2) 0.21923(15) 1.000 0.0472(14) d . . .
C138 C Uani 0.9974(2) 0.5948(2) 0.19485(14) 1.000 0.0450(12) d . . .
C139 C Uani 1.1307(2) 0.6459(2) 0.19722(17) 1.000 0.0554(16) d . . .
C140 C Uani 1.0562(2) 0.5595(2) 0.17326(16) 1.000 0.0528(14) d . . .
C141 C Uani 1.1236(2) 0.5844(2) 0.17364(17) 1.000 0.0591(16) d . . .
C142 C Uani 1.1871(3) 0.5457(4) 0.1488(3) 1.000 0.099(2) d DU . .
C143 C Uani 1.1807(6) 0.5216(8) 0.1075(5) 0.500 0.101(4) d DUP . 1
C144 C Uani 1.2468(8) 0.4856(9) 0.0860(6) 0.500 0.115(4) d DUP . 1
C145 C Uani 1.2423(9) 0.4265(8) 0.0588(6) 0.500 0.113(5) d DUP . 1
C146 C Uani 0.8478(2) 0.68136(19) 0.18069(12) 1.000 0.0394(11) d . . .
C147 C Uani 0.7985(2) 0.6311(2) 0.17888(13) 1.000 0.0470(12) d . . .
C148 C Uani 0.8779(3) 0.7028(2) 0.14099(14) 1.000 0.0502(14) d . . .
C149 C Uani 0.7831(3) 0.6008(3) 0.13890(15) 1.000 0.0615(16) d . . .
C150 C Uani 0.8609(3) 0.6729(3) 0.10135(14) 1.000 0.0637(18) d . . .
C151 C Uani 0.8151(3) 0.6203(3) 0.09983(16) 1.000 0.0652(16) d . . .
C152 C Uani 0.8033(5) 0.5832(4) 0.0568(2) 1.000 0.106(3) d U . .
C153 C Uani 0.8773(7) 0.5353(5) 0.0438(3) 1.000 0.145(4) d U . .
C154 C Uani 0.9298(7) 0.4900(5) 0.0720(3) 1.000 0.134(3) d U . .
C155 C Uani 0.9952(7) 0.4468(4) 0.0595(3) 1.000 0.134(4) d U . .
C156 C Uani 0.74236(19) 0.74403(18) 0.25767(12) 1.000 0.0358(10) d . . .
C157 C Uani 0.7080(2) 0.7710(2) 0.21981(13) 1.000 0.0423(11) d . . .
C158 C Uani 0.6981(2) 0.7262(2) 0.29352(13) 1.000 0.0412(11) d . . .
C159 C Uani 0.6341(2) 0.7803(2) 0.21828(14) 1.000 0.0524(14) d . . .
C160 C Uani 0.6242(2) 0.7339(3) 0.29115(15) 1.000 0.0565(14) d . . .
C161 C Uani 0.5906(2) 0.7617(3) 0.25389(16) 1.000 0.0635(18) d . . .
C162 C Uani 0.5090(3) 0.7727(5) 0.2506(2) 1.000 0.097(3) d DU . .
C163 C Uani 0.4817(6) 0.7176(8) 0.2162(5) 0.500 0.089(4) d DUP . 1
C164 C Uani 0.4019(8) 0.7208(11) 0.2116(7) 0.500 0.120(6) d DUP . 1
C165 C Uani 0.3754(10) 0.6774(11) 0.1783(7) 0.500 0.141(8) d DUP . 1
C166 C Uani 0.59444(17) 0.97323(17) 0.07870(11) 1.000 0.0307(9) d . . .
C167 C Uani 0.61688(18) 0.91263(18) 0.05245(11) 1.000 0.0331(9) d . . .
C168 C Uani 0.65193(17) 0.93576(17) 0.01237(11) 1.000 0.0316(9) d . . .
C169 C Uani 0.65536(18) 1.00971(18) 0.01560(11) 1.000 0.0331(9) d . . .
C170 C Uani 0.61984(17) 1.03333(17) 0.05670(11) 1.000 0.0313(9) d . . .
C171 C Uani 0.54602(18) 0.97609(19) 0.11830(11) 1.000 0.0350(10) d . . .
C172 C Uani 0.55159(19) 1.0244(2) 0.15232(12) 1.000 0.0389(10) d . . .
C173 C Uani 0.4871(2) 0.9357(2) 0.11971(13) 1.000 0.0443(11) d . . .
C174 C Uani 0.4992(2) 1.0325(2) 0.18565(13) 1.000 0.0488(11) d . . .
C175 C Uani 0.4345(2) 0.9447(3) 0.15321(15) 1.000 0.0565(14) d . . .
C176 C Uani 0.4394(2) 0.9938(3) 0.18651(15) 1.000 0.0589(14) d . . .
C177 C Uani 0.3797(3) 1.0051(4) 0.22139(19) 1.000 0.085(2) d . . .
C178 C Uani 0.3831(5) 0.9497(5) 0.2583(3) 1.000 0.119(4) d . . .
C179 C Uani 0.4412(7) 0.9499(8) 0.2853(4) 1.000 0.164(5) d DU . .
C180 C Uani 0.4267(14) 0.9245(14) 0.3326(6) 0.500 0.167(7) d DUP . 1
C181 C Uani 0.5999(2) 0.83926(18) 0.06196(12) 1.000 0.0381(11) d . . .
C182 C Uani 0.6292(3) 0.7999(2) 0.09647(13) 1.000 0.0485(14) d . . .
C183 C Uani 0.5512(2) 0.8092(2) 0.03499(15) 1.000 0.0478(12) d . . .
C184 C Uani 0.6112(4) 0.7328(2) 0.10373(17) 1.000 0.071(2) d . . .
C185 C Uani 0.5323(3) 0.7419(2) 0.04316(18) 1.000 0.0644(17) d . . .
C186 C Uani 0.5620(4) 0.7026(3) 0.07740(19) 1.000 0.076(2) d . . .
C187 C Uani 0.5454(6) 0.6272(3) 0.0846(3) 1.000 0.134(5) d D . .
C188 C Uani 0.5926(6) 0.5785(4) 0.0491(4) 1.000 0.150(4) d DU S .
C189 C Uani 0.5777(7) 0.4993(4) 0.0517(4) 1.000 0.161(4) d DU . .
C190 C Uani 0.6097(9) 0.4565(7) 0.0105(5) 0.700 0.156(5) d DUP S 3
C191 C Uani 0.67130(18) 0.89132(19) -0.02726(12) 1.000 0.0376(10) d . . .
C192 C Uani 0.6977(2) 0.8204(2) -0.02426(13) 1.000 0.0428(11) d . . .
C193 C Uani 0.6592(2) 0.9194(2) -0.06911(12) 1.000 0.0419(11) d . . .
C194 C Uani 0.7116(2) 0.7803(2) -0.06219(15) 1.000 0.0510(14) d . . .
C195 C Uani 0.6730(2) 0.8786(2) -0.10686(13) 1.000 0.0503(14) d . . .
C196 C Uani 0.7001(2) 0.8088(3) -0.10392(15) 1.000 0.0545(14) d . . .
C197 C Uani 0.7147(3) 0.7647(3) -0.14550(17) 1.000 0.0678(18) d . . .
C198 C Uani 0.7904(2) 0.7299(2) -0.14993(15) 1.000 0.0541(14) d . . .
C199 C Uani 0.8035(3) 0.6833(3) -0.19059(17) 1.000 0.0611(17) d . . .
C200 C Uani 0.8778(3) 0.6434(3) -0.19107(19) 1.000 0.0661(17) d . . .
C201 C Uani 0.6872(2) 1.05517(19) -0.01807(11) 1.000 0.0373(10) d . . .
C202 C Uani 0.7566(2) 1.0383(2) -0.03558(12) 1.000 0.0440(11) d . . .
C203 C Uani 0.6474(2) 1.1142(2) -0.03480(13) 1.000 0.0459(12) d . . .
C204 C Uani 0.7857(3) 1.0782(3) -0.06855(14) 1.000 0.0574(16) d . . .
C205 C Uani 0.6774(3) 1.1536(2) -0.06840(15) 1.000 0.0600(16) d . . .
C206 C Uani 0.7465(3) 1.1360(3) -0.08589(15) 1.000 0.0622(18) d . . .
C207 C Uani 0.7789(5) 1.1774(3) -0.12344(19) 1.000 0.089(3) d . . .
C208 C Uani 0.7681(5) 1.1504(4) -0.1678(2) 1.000 0.099(3) d . . .
C209 C Uani 0.7936(4) 1.0762(4) -0.1799(2) 1.000 0.088(3) d . . .
C210 C Uani 0.8746(4) 1.0542(5) -0.1847(3) 1.000 0.112(3) d . . .
C211 C Uani 0.59891(18) 1.10775(18) 0.06886(11) 1.000 0.0333(9) d . . .
C212 C Uani 0.5253(2) 1.1291(2) 0.07102(13) 1.000 0.0425(11) d . . .
C213 C Uani 0.64717(19) 1.15644(18) 0.07721(12) 1.000 0.0363(10) d . . .
C214 C Uani 0.5018(2) 1.1977(2) 0.08040(16) 1.000 0.0514(13) d . . .
C215 C Uani 0.6232(2) 1.2255(2) 0.08699(14) 1.000 0.0443(11) d . . .
C216 C Uani 0.5503(2) 1.2471(2) 0.08855(16) 1.000 0.0512(14) d D . .
C217 C Uani 0.5256(3) 1.3230(2) 0.0992(2) 1.000 0.079(2) d DU . .
C218 C Uani 0.4622(5) 1.3385(4) 0.1242(3) 0.750 0.081(2) d DUP . 1
C219 C Uani 0.4447(5) 1.4151(4) 0.1348(4) 0.750 0.096(3) d DUP . 1
C220 C Uani 0.3796(6) 1.4302(5) 0.1625(4) 0.750 0.113(4) d DUP . 1
C225 C Uani 0.9499(2) 0.8603(2) 0.27818(17) 1.000 0.0531(14) d . . .
C226 C Uani 0.9641(2) 0.8185(2) 0.20013(17) 1.000 0.0524(14) d . . .
C227 C Uani 0.78112(19) 1.01818(19) 0.06546(11) 1.000 0.0360(10) d . . .
C228 C Uani 0.77106(19) 0.8841(2) 0.06253(11) 1.000 0.0373(10) d . . .
C21C C Uani 0.5104(18) 1.4683(15) 0.1174(12) 0.250 0.117(5) d DUP . 2
C19B C Uani 0.579(2) 0.4169(8) 0.0463(14) 0.300 0.164(5) d DUP S 4
C21A C Uani 0.4899(12) 1.3697(8) 0.0676(7) 0.250 0.076(4) d DUP . 2
C21B C Uani 0.4558(14) 1.4314(12) 0.0919(11) 0.250 0.104(4) d DUP . 2
C109 C Uani 0.5840(9) 0.8778(7) 0.4506(6) 0.600 0.117(4) d DUP . 1
C110 C Uani 0.5769(12) 0.9429(9) 0.4733(7) 0.600 0.162(6) d DUP . 1
N1 N Uani 1.0524(9) -0.0836(7) 0.4019(4) 1.000 0.201(5) d U . 3
C231 C Uani 0.9954(9) -0.0502(7) 0.3949(4) 1.000 0.155(4) d U . 3
C232 C Uani 0.9294(9) -0.0019(8) 0.3828(5) 1.000 0.208(6) d U . 3
Cl1 Cl Uani 0.65011(14) 0.44385(11) 0.17959(7) 1.000 0.1146(9) d . . .
Cl2 Cl Uani 0.62532(10) 0.57785(9) 0.22434(7) 1.000 0.1001(7) d . . .
C229 C Uani 0.6482(4) 0.4851(3) 0.23029(19) 1.000 0.080(2) d . . .
Cl3 Cl Uani 0.65101(13) 0.95409(15) 0.31971(8) 1.000 0.1348(10) d . . .
Cl4 Cl Uani 0.61595(9) 1.08883(9) 0.27648(6) 1.000 0.0889(6) d . . .
C230 C Uani 0.6448(4) 0.9974(4) 0.2695(2) 1.000 0.087(3) d . . .
H10C H Uiso 0.17990 0.45000 0.29330 1.000 0.1850 c R . .
H7 H Uiso 0.70890 0.21900 0.17570 1.000 0.0410 c R . .
H8 H Uiso 0.73630 0.29470 0.29770 1.000 0.0400 c R . .
H9 H Uiso 0.58590 0.24390 0.18530 1.000 0.0480 c R . .
H10 H Uiso 0.61390 0.32360 0.30450 1.000 0.0470 c R . .
H10A H Uiso 0.15430 0.50000 0.25460 1.000 0.1850 c R . .
H10B H Uiso 0.17280 0.53150 0.30030 1.000 0.1850 c R . .
H24A H Uiso 0.73490 0.03740 0.50050 0.600 0.1280 c RP A 1
H24B H Uiso 0.75880 0.10550 0.52260 0.600 0.1280 c RP A 1
H25A H Uiso 0.64910 0.08120 0.55020 0.600 0.1640 c RP A 1
H25B H Uiso 0.61770 0.08470 0.50260 0.600 0.1640 c RP A 1
H25C H Uiso 0.64150 0.15270 0.52460 0.600 0.1640 c RP A 1
H27 H Uiso 1.07380 0.22650 0.23820 1.000 0.0550 c R . .
H28 H Uiso 0.95020 0.08180 0.28630 1.000 0.0540 c R . .
H29 H Uiso 1.17550 0.16060 0.26090 1.000 0.0710 c R . .
H30 H Uiso 1.05290 0.01500 0.30820 1.000 0.0730 c R . .
H32A H Uiso 1.19810 -0.00460 0.28530 0.500 0.1200 c RP B 1
H32B H Uiso 1.23340 0.06420 0.29730 0.500 0.1200 c RP B 1
H32C H Uiso 1.17920 -0.00790 0.31160 0.500 0.1200 d RP B 2
H32D H Uiso 1.22620 0.03250 0.27800 0.500 0.1200 d RP B 2
H32E H Uiso 0.76770 0.64690 0.65180 0.600 0.0850 c RP . 1
H32F H Uiso 0.71720 0.71230 0.63580 0.600 0.0850 c RP . 1
H32I H Uiso 0.66730 0.28130 0.66810 0.700 0.0930 c RP . 1
H32J H Uiso 0.66860 0.21450 0.63830 0.700 0.0930 c RP . 1
H33A H Uiso 1.14480 -0.00710 0.35380 0.500 0.1480 c RP . 1
H33B H Uiso 1.17380 0.06410 0.36590 0.500 0.1480 c RP . 1
H33C H Uiso 1.21820 0.12330 0.33540 0.500 0.1530 c RP . 2
H33D H Uiso 1.27450 0.05770 0.34080 0.500 0.1530 c RP . 2
H34A H Uiso 1.25690 -0.06270 0.35820 0.500 0.1580 c RP . 1
H34B H Uiso 1.28900 0.00810 0.36720 0.500 0.1580 c RP . 1
H34C H Uiso 1.15050 0.09300 0.38670 0.500 0.1590 c RP . 2
H34D H Uiso 1.22100 0.05310 0.40300 0.500 0.1590 c RP . 2
H35A H Uiso 1.28780 -0.06230 0.42820 0.500 0.2100 c RP . 1
H35B H Uiso 1.20320 -0.05550 0.42830 0.500 0.2100 c RP . 1
H35C H Uiso 1.24470 0.01080 0.43680 0.500 0.2100 c RP . 1
H35D H Uiso 1.12540 -0.00730 0.41790 0.500 0.2160 c RP . 2
H35E H Uiso 1.17950 -0.05090 0.38570 0.500 0.2160 c RP . 2
H35F H Uiso 1.10890 -0.01150 0.36750 0.500 0.2160 c RP . 2
H37 H Uiso 0.97660 0.29470 0.12700 1.000 0.0480 c R . .
H38 H Uiso 1.01180 0.10110 0.17770 1.000 0.0500 c R . .
H39 H Uiso 1.05170 0.26160 0.06750 1.000 0.0530 c R . .
H40 H Uiso 1.08530 0.06830 0.11750 1.000 0.0570 c R . .
H42A H Uiso 1.16240 0.10770 0.05390 1.000 0.0640 c R . .
H42B H Uiso 1.13680 0.17790 0.02980 1.000 0.0640 c R . .
H43A H Uiso 1.10890 0.07300 -0.00850 1.000 0.0690 c R . .
H43B H Uiso 1.05310 0.06110 0.02990 1.000 0.0690 c R . .
H44A H Uiso 0.98690 0.16760 0.01180 1.000 0.0830 c R . .
H44B H Uiso 1.04280 0.17950 -0.02650 1.000 0.0830 c R . .
H45A H Uiso 0.94170 0.13510 -0.05530 1.000 0.1530 c R . .
H45B H Uiso 0.95240 0.06910 -0.02470 1.000 0.1530 c R . .
H45C H Uiso 1.00860 0.08030 -0.06290 1.000 0.1530 c R . .
H47 H Uiso 0.85790 0.17020 0.11600 1.000 0.0480 c R . .
H48 H Uiso 0.79080 0.36550 0.15520 1.000 0.0530 c R . .
H49 H Uiso 0.82260 0.19650 0.04580 1.000 0.0590 c R . .
H50 H Uiso 0.75650 0.39160 0.08340 1.000 0.0640 c R . .
H52A H Uiso 0.74700 0.36470 0.00930 0.700 0.0880 c RP . 1
H52B H Uiso 0.72150 0.28920 0.00400 0.700 0.0880 c RP . 1
H53A H Uiso 0.84410 0.24720 -0.02260 0.700 0.1000 c RP . 1
H53B H Uiso 0.80760 0.30320 -0.05480 0.700 0.1000 c RP . 1
H54A H Uiso 0.87320 0.39220 -0.02060 0.700 0.1200 c RP . 1
H54B H Uiso 0.91260 0.33350 0.00880 0.700 0.1200 c RP . 1
H55A H Uiso 0.98470 0.35600 -0.05240 0.700 0.1640 c RP . 1
H55B H Uiso 0.92370 0.33660 -0.08370 0.700 0.1640 c RP . 1
H55C H Uiso 0.96360 0.27860 -0.05430 0.700 0.1640 c RP . 1
H62 H Uiso 0.60220 0.62860 0.51840 1.000 0.0480 c R . .
H63 H Uiso 0.77870 0.49380 0.53130 1.000 0.0520 c R . .
H64 H Uiso 0.63950 0.69400 0.57530 1.000 0.0580 c R . .
H65 H Uiso 0.81540 0.56010 0.58790 1.000 0.0590 c R . .
H68A H Uiso 0.86220 0.67620 0.59820 0.600 0.0810 c RP . 1
H68B H Uiso 0.81190 0.74080 0.58170 0.600 0.0810 c RP . 1
H69A H Uiso 0.86190 0.73080 0.66860 0.600 0.0760 c RP . 1
H69B H Uiso 0.81940 0.79720 0.64820 0.600 0.0760 c RP . 1
H70A H Uiso 0.94220 0.81360 0.64710 0.600 0.1200 c RP . 1
H70B H Uiso 0.91710 0.80910 0.59830 0.600 0.1200 c RP . 1
H70C H Uiso 0.95970 0.74410 0.62010 0.600 0.1200 c RP . 1
H72 H Uiso 0.71510 0.30050 0.49700 1.000 0.0530 c R . .
H73 H Uiso 0.62860 0.46070 0.57210 1.000 0.0530 c R . .
H74 H Uiso 0.72700 0.23200 0.55880 1.000 0.0640 c R . .
H75 H Uiso 0.63920 0.39000 0.63310 1.000 0.0650 c R . .
H78A H Uiso 0.79090 0.27850 0.66100 0.700 0.0820 c RP . 1
H78B H Uiso 0.79210 0.21140 0.63150 0.700 0.0820 c RP . 1
H79A H Uiso 0.75680 0.21760 0.72280 0.700 0.0990 c RP . 1
H79B H Uiso 0.74440 0.15150 0.69440 0.700 0.0990 c RP . 1
H80A H Uiso 0.85250 0.13150 0.73020 0.700 0.1270 c RP . 1
H80B H Uiso 0.88050 0.19910 0.70900 0.700 0.1270 c RP . 1
H80C H Uiso 0.86890 0.13420 0.67930 0.700 0.1270 c RP . 1
H82 H Uiso 0.66110 0.32140 0.38120 1.000 0.0490 c R . .
H83 H Uiso 0.54040 0.32960 0.49310 1.000 0.0520 c R . .
H84 H Uiso 0.62280 0.21320 0.36540 1.000 0.0600 c R . .
H85 H Uiso 0.50450 0.22070 0.47790 1.000 0.0630 c R . .
H88A H Uiso 0.45610 0.12270 0.45300 0.600 0.1570 c RP . 1
H88B H Uiso 0.46310 0.06210 0.41720 0.600 0.1570 c RP . 1
H89A H Uiso 0.42450 0.20670 0.39310 0.600 0.1520 c RP . 1
H89B H Uiso 0.42170 0.14210 0.36090 0.600 0.1520 c RP . 1
H90A H Uiso 0.30590 0.16880 0.39240 0.600 0.2260 c RP . 1
H90B H Uiso 0.33760 0.16210 0.43980 0.600 0.2260 c RP . 1
H90C H Uiso 0.33690 0.09540 0.40990 0.600 0.2260 c RP . 1
H92 H Uiso 0.59850 0.54660 0.34600 1.000 0.0520 c R . .
H93 H Uiso 0.48990 0.40210 0.40800 1.000 0.0510 c R . .
H94 H Uiso 0.51200 0.55530 0.29240 1.000 0.0610 c R . .
H95 H Uiso 0.40480 0.41250 0.35480 1.000 0.0620 c R . .
H97A H Uiso 0.39690 0.53360 0.26630 1.000 0.0970 c R . .
H97B H Uiso 0.40280 0.45190 0.26200 1.000 0.0970 c R . .
H98A H Uiso 0.31100 0.44630 0.31440 1.000 0.0940 c R . .
H98B H Uiso 0.30560 0.52780 0.31980 1.000 0.0940 c R . .
H99A H Uiso 0.26180 0.54130 0.24960 1.000 0.1110 c R . .
H99B H Uiso 0.26900 0.46010 0.24310 1.000 0.1110 c R . .
H102 H Uiso 0.50020 0.59820 0.43380 1.000 0.0530 c R . .
H103 H Uiso 0.70770 0.63840 0.42280 1.000 0.0480 c R . .
H104 H Uiso 0.46590 0.71320 0.41680 1.000 0.0680 c R . .
H105 H Uiso 0.67270 0.75240 0.40420 1.000 0.0640 c R . .
H511 H Uiso 0.53920 0.12850 0.37600 0.600 0.1140 c RP . 1
H512 H Uiso 0.57240 0.09860 0.41960 0.600 0.1140 c RP . 1
H10D H Uiso 0.49940 0.80650 0.36580 0.600 0.0760 c RP . 1
H10E H Uiso 0.57470 0.83590 0.37190 0.600 0.0760 c RP . 1
H10F H Uiso 0.46760 0.84400 0.44250 0.600 0.1160 c RP . 1
H10G H Uiso 0.47980 0.90900 0.41130 0.600 0.1160 c RP . 1
H12A H Uiso 0.49860 0.33860 0.27650 1.000 0.0630 c R . .
H12B H Uiso 0.48920 0.33170 0.22550 1.000 0.0630 c R . .
H13A H Uiso 0.48240 0.21830 0.28420 1.000 0.0780 c R . .
H13B H Uiso 0.46800 0.21510 0.23350 1.000 0.0780 c R . .
H14A H Uiso 0.37810 0.29590 0.29480 1.000 0.0840 c R . .
H14B H Uiso 0.36410 0.29500 0.24410 1.000 0.0840 c R . .
H15A H Uiso 0.28870 0.22440 0.28060 1.000 0.1300 c R . .
H15B H Uiso 0.35540 0.17920 0.29960 1.000 0.1300 c R . .
H15C H Uiso 0.34110 0.17850 0.24880 1.000 0.1300 c R . .
H17 H Uiso 0.76650 0.13390 0.28980 1.000 0.0490 c R . .
H18 H Uiso 0.92350 0.23930 0.33960 1.000 0.0470 c R . .
H19 H Uiso 0.73840 0.09500 0.35980 1.000 0.0780 c R . .
H20 H Uiso 0.89290 0.20270 0.40930 1.000 0.0760 c R . .
H22A H Uiso 0.81610 0.05580 0.43220 0.600 0.1210 c RDP A 1
H22B H Uiso 0.84220 0.12050 0.45730 0.600 0.1210 c RP A 1
H23A H Uiso 0.69790 0.10390 0.43740 0.600 0.1270 c RP A 1
H23B H Uiso 0.72230 0.17170 0.45950 0.600 0.1270 c RP A 1
H10J H Uiso 0.50940 0.83730 0.39240 0.400 0.0900 c RP . 2
H10K H Uiso 0.59180 0.84270 0.39380 0.400 0.0900 c RP . 2
H10L H Uiso 0.55480 0.85370 0.48010 0.400 0.1130 c RP . 2
H10M H Uiso 0.48920 0.89580 0.45700 0.400 0.1130 c RP . 2
H10N H Uiso 0.63350 0.92230 0.42350 0.400 0.1040 c RP . 2
H10O H Uiso 0.56510 0.97540 0.42130 0.400 0.1040 c RP . 2
H10P H Uiso 0.64510 1.02180 0.46250 0.400 0.1570 c RP . 2
H10Q H Uiso 0.65330 0.95520 0.49280 0.400 0.1570 c RP . 2
H10R H Uiso 0.58110 1.00420 0.49400 0.400 0.1570 c RP . 2
H22C H Uiso 0.78440 0.18720 0.45650 0.400 0.1140 c RP A 2
H22D H Uiso 0.71870 0.15450 0.43500 0.400 0.1140 c RP A 2
H23C H Uiso 0.79750 0.04210 0.43910 0.400 0.1330 c RP A 2
H23D H Uiso 0.75770 0.06950 0.48350 0.400 0.1330 c RP A 2
H24C H Uiso 0.90520 0.06110 0.47220 0.400 0.1640 c RP A 2
H24D H Uiso 0.88050 0.14270 0.47050 0.400 0.1640 c RP A 2
H25D H Uiso 0.88350 0.09320 0.54640 0.400 0.2650 c RP A 2
H25E H Uiso 0.81640 0.05440 0.53330 0.400 0.2650 c RP A 2
H25F H Uiso 0.81090 0.13660 0.53490 0.400 0.2650 c RP A 2
H32G H Uiso 0.72980 0.72300 0.62370 0.400 0.0850 d RP . 2
H32H H Uiso 0.73520 0.65640 0.65320 0.400 0.0850 d RP . 2
H32K H Uiso 0.70840 0.20900 0.63470 0.300 0.0930 d RP . 2
H32L H Uiso 0.64620 0.25640 0.65900 0.300 0.0930 d RP . 2
H52C H Uiso 0.75550 0.26680 -0.00550 0.300 0.0870 c RP . 2
H52D H Uiso 0.71990 0.34090 0.00800 0.300 0.0870 c RP . 2
H53C H Uiso 0.82230 0.38720 -0.00760 0.300 0.1030 c RP . 2
H53D H Uiso 0.79200 0.35030 -0.04840 0.300 0.1030 c RP . 2
H54C H Uiso 0.87520 0.24980 -0.02050 0.300 0.1120 c RP . 2
H54D H Uiso 0.91560 0.31140 -0.00280 0.300 0.1120 c RP . 2
H55D H Uiso 0.97050 0.26440 -0.06970 0.300 0.1520 c RP . 2
H55E H Uiso 0.94710 0.34470 -0.07500 0.300 0.1520 c RP . 2
H55F H Uiso 0.90020 0.28900 -0.09500 0.300 0.1520 c RP . 2
H68C H Uiso 0.86080 0.64440 0.63630 0.400 0.0640 c RP . 2
H68D H Uiso 0.83280 0.70910 0.66610 0.400 0.0640 c RP . 2
H69C H Uiso 0.85040 0.72070 0.57200 0.400 0.0880 c RP . 2
H69D H Uiso 0.82990 0.78460 0.60360 0.400 0.0880 c RP . 2
H70D H Uiso 0.95210 0.78180 0.58370 0.400 0.1140 c RP . 2
H70E H Uiso 0.96560 0.70530 0.60210 0.400 0.1140 c RP . 2
H70F H Uiso 0.94520 0.76810 0.63460 0.400 0.1140 c RP . 2
H78C H Uiso 0.79430 0.28850 0.65760 0.300 0.1020 c RP . 2
H78D H Uiso 0.73230 0.33390 0.68280 0.300 0.1020 c RP . 2
H79C H Uiso 0.77600 0.27640 0.74030 0.300 0.1070 c RP . 2
H79D H Uiso 0.72470 0.22020 0.72580 0.300 0.1070 c RP . 2
H80D H Uiso 0.83650 0.16420 0.73510 0.300 0.1380 c RP . 2
H80E H Uiso 0.87170 0.21750 0.70370 0.300 0.1380 c RP . 2
H80F H Uiso 0.82140 0.16410 0.68440 0.300 0.1380 c RP . 2
H88C H Uiso 0.42850 0.17880 0.41930 0.400 0.1490 c RP . 2
H88D H Uiso 0.44680 0.16940 0.36870 0.400 0.1490 c RP . 2
H89C H Uiso 0.42700 0.05410 0.36980 0.400 0.1580 c RP . 2
H89D H Uiso 0.43230 0.04950 0.42110 0.400 0.1580 c RP . 2
H90D H Uiso 0.31570 0.04090 0.41120 0.400 0.2110 c RP . 2
H90E H Uiso 0.31110 0.09710 0.37340 0.400 0.2110 c RP . 2
H90F H Uiso 0.31590 0.12070 0.42280 0.400 0.2110 c RP . 2
H513 H Uiso 0.57260 0.10910 0.38840 0.400 0.1140 d RP . 2
H514 H Uiso 0.53350 0.10530 0.43480 0.400 0.1140 d RP . 2
H12D H Uiso 0.83140 0.87250 0.52690 1.000 0.1990 c R . .
H12E H Uiso 0.93200 0.84660 0.46160 1.000 0.2130 c R . .
H12F H Uiso 0.92600 0.80030 0.50330 1.000 0.2130 c R . .
H12C H Uiso 0.83650 0.91450 0.48330 1.000 0.1990 c R . .
H12W H Uiso 0.77950 0.78830 0.49540 1.000 0.0970 c R . .
H13C H Uiso 1.14250 0.67700 0.44710 1.000 0.0740 c R . .
H13D H Uiso 1.16720 0.60540 0.42380 1.000 0.0740 c R . .
H12G H Uiso 1.02470 0.86260 0.50180 1.000 0.2770 c R . .
H12H H Uiso 0.97660 0.87750 0.54460 1.000 0.2770 c R . .
H12I H Uiso 0.97400 0.93240 0.50610 1.000 0.2770 c R . .
H12V H Uiso 0.74100 0.85910 0.47830 1.000 0.0970 c R . .
H13I H Uiso 0.93250 0.63400 0.53090 1.000 0.1560 c R . .
H13J H Uiso 1.00090 0.58400 0.54230 1.000 0.1560 c R . .
H13K H Uiso 0.95210 0.56550 0.50330 1.000 0.1560 c R . .
H14C H Uiso 1.26930 0.52040 0.06840 0.500 0.1380 c RP . 1
H14D H Uiso 1.27980 0.47150 0.10930 0.500 0.1380 c RP . 1
H14E H Uiso 1.28880 0.41330 0.04520 0.500 0.1700 c RP . 1
H14F H Uiso 1.20780 0.43780 0.03620 0.500 0.1700 c RP . 1
H14G H Uiso 1.22740 0.38820 0.07630 0.500 0.1700 c RP . 1
H14H H Uiso 1.27140 0.59830 0.15050 0.500 0.1370 c RP . 2
H14I H Uiso 1.21330 0.62900 0.11800 0.500 0.1370 c RP . 2
H14J H Uiso 1.25730 0.55860 0.06300 0.500 0.1530 c RP . 2
H13E H Uiso 1.06130 0.55880 0.45150 1.000 0.0740 c R . .
H13F H Uiso 1.11080 0.57940 0.48950 1.000 0.0740 c R . .
H13G H Uiso 0.98710 0.66390 0.46340 1.000 0.0920 c R . .
H13H H Uiso 1.03600 0.68240 0.50240 1.000 0.0920 c R . .
H14O H Uiso 1.16390 0.56090 0.08900 0.500 0.1210 c RP . 1
H14P H Uiso 1.14340 0.48920 0.10810 0.500 0.1210 c RP . 1
H15E H Uiso 0.94480 0.52170 0.09420 1.000 0.1610 c R . .
H15F H Uiso 0.90010 0.45840 0.08760 1.000 0.1610 c R . .
H15G H Uiso 1.01560 0.42450 0.08530 1.000 0.2010 c R . .
H15H H Uiso 1.02930 0.47570 0.04610 1.000 0.2010 c R . .
H15I H Uiso 0.98390 0.41170 0.03880 1.000 0.2010 c R . .
H15K H Uiso 0.79180 0.61730 0.03370 1.000 0.1270 c R . .
H15L H Uiso 0.76360 0.55390 0.06020 1.000 0.1270 c R . .
H15M H Uiso 0.86330 0.50360 0.02120 1.000 0.1730 c R . .
H15N H Uiso 0.90720 0.56730 0.02860 1.000 0.1730 c R . .
H16A H Uiso 0.50350 0.72590 0.18740 0.500 0.1070 c RP . 1
H16B H Uiso 0.49890 0.67060 0.22530 0.500 0.1070 c RP . 1
H16C H Uiso 0.38080 0.70820 0.23980 0.500 0.1450 c RP . 1
H16D H Uiso 0.38440 0.76910 0.20560 0.500 0.1450 c RP . 1
H16E H Uiso 0.32370 0.68470 0.17790 0.500 0.2110 c RP . 1
H16F H Uiso 0.38950 0.62900 0.18460 0.500 0.2110 c RP . 1
H16G H Uiso 0.39510 0.68940 0.15000 0.500 0.2110 c RP . 1
H16H H Uiso 0.46900 0.68510 0.27000 0.500 0.1100 c RP . 2
H16I H Uiso 0.48910 0.68630 0.21930 0.500 0.1100 c RP . 2
H16J H Uiso 0.37180 0.77450 0.25420 0.500 0.1160 c RP . 2
H16K H Uiso 0.38710 0.75610 0.20390 0.500 0.1160 c RP . 2
H16L H Uiso 0.29940 0.68790 0.23280 0.500 0.2140 c RP . 2
H16M H Uiso 0.35340 0.65760 0.26840 0.500 0.2140 c RP . 2
H16N H Uiso 0.36830 0.63940 0.21840 0.500 0.2140 c RP . 2
H17A H Uiso 0.33350 1.00500 0.20720 1.000 0.1020 c R . .
H17B H Uiso 0.38190 1.05100 0.23450 1.000 0.1020 c R . .
H17C H Uiso 0.33930 0.95690 0.27640 1.000 0.1420 c R . .
H17D H Uiso 0.38370 0.90370 0.24490 1.000 0.1420 c R . .
H18A H Uiso 0.46870 0.92860 0.34990 0.500 0.2500 c RP . 1
H18B H Uiso 0.41600 0.87640 0.33190 0.500 0.2500 c RP . 1
H18C H Uiso 0.38650 0.95280 0.34550 0.500 0.2500 c RP . 1
H18D H Uiso 0.49910 0.99810 0.33080 0.500 0.2620 c RP . 2
H18E H Uiso 0.41640 1.02210 0.33410 0.500 0.2620 c RP . 2
H18F H Uiso 0.46430 1.05080 0.29610 0.500 0.2620 c RP . 2
H18G H Uiso 0.49440 0.62290 0.08080 1.000 0.1610 c R . .
H18H H Uiso 0.55760 0.61240 0.11440 1.000 0.1610 c R . .
H18I H Uiso 0.58200 0.59580 0.01960 1.000 0.1800 c R . .
H18J H Uiso 0.64350 0.58240 0.05390 1.000 0.1800 c R . .
H19A H Uiso 0.68110 0.72880 -0.14570 1.000 0.0810 c R . .
H19B H Uiso 0.70530 0.79450 -0.17100 1.000 0.0810 c R . .
H19C H Uiso 0.80070 0.70170 -0.12380 1.000 0.0650 c R . .
H19D H Uiso 0.82390 0.76590 -0.15110 1.000 0.0650 c R . .
H19E H Uiso 0.76700 0.65010 -0.19120 1.000 0.0730 c R . .
H19F H Uiso 0.79880 0.71210 -0.21690 1.000 0.0730 c R . .
H19K H Uiso 0.59970 0.40830 0.01360 0.700 0.2340 c RP S 3
H19L H Uiso 0.66100 0.45920 0.00860 0.700 0.2340 c RP S 3
H19M H Uiso 0.58810 0.47580 -0.01580 0.700 0.2340 c RP S 3
H20A H Uiso 0.88380 0.61460 -0.21710 1.000 0.0990 c R . .
H20B H Uiso 0.88240 0.61420 -0.16530 1.000 0.0990 c R . .
H20C H Uiso 0.91410 0.67600 -0.19120 1.000 0.0990 c R . .
H20D H Uiso 0.75780 1.22560 -0.12180 1.000 0.1060 c R . .
H20E H Uiso 0.83030 1.17780 -0.11900 1.000 0.1060 c R . .
H20F H Uiso 0.79110 1.18060 -0.18860 1.000 0.1190 c R . .
H20G H Uiso 0.71670 1.15660 -0.17310 1.000 0.1190 c R . .
H20H H Uiso 0.77190 1.06600 -0.20770 1.000 0.1050 c R . .
H20I H Uiso 0.77380 1.04600 -0.15780 1.000 0.1050 c R . .
H21A H Uiso 0.88180 1.00520 -0.19190 1.000 0.1680 c R . .
H21B H Uiso 0.89740 1.06240 -0.15730 1.000 0.1680 c R . .
H21C H Uiso 0.89520 1.08120 -0.20770 1.000 0.1680 c R . .
H21D H Uiso 0.46610 1.31250 0.15170 0.750 0.0970 c RP . 1
H21E H Uiso 0.42230 1.32210 0.10830 0.750 0.0970 c RP . 1
H21F H Uiso 0.48530 1.43200 0.14970 0.750 0.1150 c RP . 1
H21G H Uiso 0.43890 1.44090 0.10730 0.750 0.1150 c RP . 1
H22E H Uiso 0.37280 1.47960 0.16860 0.750 0.1690 c RP . 1
H22F H Uiso 0.38460 1.40470 0.18980 0.750 0.1690 c RP . 1
H22G H Uiso 0.33850 1.41610 0.14730 0.750 0.1690 c RP . 1
H32M H Uiso 1.22560 0.57670 0.14780 0.500 0.1190 c RP . 1
H32N H Uiso 1.20370 0.50580 0.16680 0.500 0.1190 c RP . 1
H32O H Uiso 1.21220 0.51390 0.16940 0.500 0.1190 d RP . 2
H32P H Uiso 1.16760 0.51700 0.12640 0.500 0.1190 d RP . 2
H32Q H Uiso 0.49510 0.82020 0.24090 0.500 0.1170 c RP . 1
H32R H Uiso 0.48660 0.76620 0.27950 0.500 0.1170 c RP . 1
H32S H Uiso 0.49060 0.79530 0.27780 0.500 0.1170 d RP . 2
H32T H Uiso 0.49850 0.80590 0.22690 0.500 0.1170 d RP . 2
H32U H Uiso 0.52600 0.49590 0.05380 0.700 0.1930 c RP . 3
H32V H Uiso 0.59870 0.47880 0.07830 0.700 0.1930 c RP . 3
H117 H Uiso 0.79860 0.86160 0.32900 1.000 0.0550 c R . .
H118 H Uiso 0.86710 0.67030 0.37320 1.000 0.0470 c R . .
H119 H Uiso 0.77040 0.89690 0.40050 1.000 0.0660 c R . .
H120 H Uiso 0.83860 0.70480 0.44390 1.000 0.0560 c R . .
H127 H Uiso 0.98640 0.79210 0.35170 1.000 0.0540 c R . .
H128 H Uiso 1.02190 0.59730 0.30250 1.000 0.0520 c R . .
H129 H Uiso 1.05990 0.76110 0.40910 1.000 0.0600 c R . .
H130 H Uiso 1.09350 0.56660 0.36130 1.000 0.0590 c R . .
H137 H Uiso 1.07820 0.72210 0.23470 1.000 0.0570 c R . .
H138 H Uiso 0.95250 0.57720 0.19360 1.000 0.0540 c R . .
H139 H Uiso 1.17560 0.66360 0.19820 1.000 0.0670 c R . .
H140 H Uiso 1.05010 0.51820 0.15820 1.000 0.0630 c R . .
H147 H Uiso 0.77550 0.61760 0.20470 1.000 0.0560 c R . .
H148 H Uiso 0.90980 0.73750 0.14100 1.000 0.0610 c R . .
H149 H Uiso 0.75060 0.56650 0.13860 1.000 0.0740 c R . .
H150 H Uiso 0.88090 0.68880 0.07510 1.000 0.0760 c R . .
H157 H Uiso 0.73570 0.78260 0.19530 1.000 0.0510 c R . .
H158 H Uiso 0.71920 0.70880 0.31930 1.000 0.0500 c R . .
H159 H Uiso 0.61260 0.79950 0.19310 1.000 0.0630 c R . .
H160 H Uiso 0.59610 0.72030 0.31500 1.000 0.0680 c R . .
H172 H Uiso 0.59080 1.05140 0.15260 1.000 0.0470 c R . .
H173 H Uiso 0.48300 0.90210 0.09790 1.000 0.0530 c R . .
H174 H Uiso 0.50410 1.06480 0.20810 1.000 0.0580 c R . .
H175 H Uiso 0.39550 0.91750 0.15330 1.000 0.0680 c R . .
H182 H Uiso 0.66150 0.81910 0.11490 1.000 0.0580 c R . .
H183 H Uiso 0.53130 0.83460 0.01130 1.000 0.0580 c R . .
H184 H Uiso 0.63230 0.70690 0.12680 1.000 0.0850 c R . .
H185 H Uiso 0.49900 0.72290 0.02530 1.000 0.0770 c R . .
H192 H Uiso 0.70580 0.80020 0.00330 1.000 0.0510 c R . .
H193 H Uiso 0.64170 0.96620 -0.07190 1.000 0.0500 c R . .
H194 H Uiso 0.72900 0.73340 -0.05960 1.000 0.0610 c R . .
H195 H Uiso 0.66400 0.89830 -0.13450 1.000 0.0600 c R . .
H202 H Uiso 0.78410 0.99920 -0.02480 1.000 0.0530 c R . .
H203 H Uiso 0.60110 1.12720 -0.02370 1.000 0.0550 c R . .
H204 H Uiso 0.83240 1.06580 -0.07920 1.000 0.0690 c R . .
H205 H Uiso 0.65040 1.19280 -0.07930 1.000 0.0720 c R . .
H212 H Uiso 0.49190 1.09670 0.06610 1.000 0.0510 c R . .
H213 H Uiso 0.69640 1.14280 0.07630 1.000 0.0440 c R . .
H214 H Uiso 0.45250 1.21140 0.08130 1.000 0.0610 c R . .
H215 H Uiso 0.65650 1.25760 0.09260 1.000 0.0530 c R . .
H500 H Uiso 0.45590 0.99720 0.28660 0.500 0.1960 c RP . 1
H501 H Uiso 0.48110 0.92010 0.27230 0.500 0.1960 c RP . 1
H502 H Uiso 0.48400 0.93940 0.26670 0.500 0.1960 d RP . 2
H503 H Uiso 0.43820 0.91020 0.30500 0.500 0.1960 d RP . 2
H504 H Uiso 0.56440 1.34260 0.11450 0.750 0.0950 c RP . 1
H505 H Uiso 0.52020 1.34800 0.07140 0.750 0.0950 c RP . 1
H14K H Uiso 1.30370 0.50970 0.09510 0.500 0.1530 c RP . 2
H14L H Uiso 1.38700 0.57310 0.06410 0.500 0.2300 c RP . 2
H14M H Uiso 1.36900 0.61410 0.10840 0.500 0.2300 c RP . 2
H14N H Uiso 1.33480 0.64210 0.06420 0.500 0.2300 c RP . 2
H19N H Uiso 0.53040 0.40370 0.04580 0.300 0.2460 c RP S 4
H19O H Uiso 0.60360 0.39420 0.07070 0.300 0.2460 c RP S 4
H19P H Uiso 0.60390 0.40280 0.01920 0.300 0.2460 c RP S 4
H21L H Uiso 0.45360 1.34610 0.05250 0.250 0.0910 c RP . 2
H21M H Uiso 0.52460 1.38430 0.04580 0.250 0.0910 c RP . 2
H21N H Uiso 0.41910 1.41640 0.11230 0.250 0.1240 c RP . 2
H21O H Uiso 0.43220 1.46400 0.07120 0.250 0.1240 c RP . 2
H21P H Uiso 0.49680 1.51790 0.11760 0.250 0.1750 c RP . 2
H21Q H Uiso 0.55730 1.45940 0.10350 0.250 0.1750 c RP . 2
H21R H Uiso 0.51170 1.45120 0.14720 0.250 0.1750 c RP . 2
H32W H Uiso 0.52610 0.50850 0.04780 0.300 0.1930 d RP . 4
H32X H Uiso 0.58170 0.49640 0.08360 0.300 0.1930 d RP . 4
H506 H Uiso 0.49340 1.32230 0.12480 0.250 0.0950 d RP . 2
H507 H Uiso 0.56790 1.34480 0.10850 0.250 0.0950 d RP . 2
H10H H Uiso 0.59470 0.83990 0.47140 0.600 0.1410 c RP . 1
H10I H Uiso 0.62360 0.87720 0.42910 0.600 0.1410 c RP . 1
H11A H Uiso 0.62250 0.95160 0.48540 0.600 0.2430 c RP . 1
H11B H Uiso 0.54140 0.94140 0.49670 0.600 0.2430 c RP . 1
H11C H Uiso 0.56220 0.97980 0.45300 0.600 0.2430 c RP . 1
H23E H Uiso 0.93250 0.04350 0.39570 1.000 0.3130 c R . 3
H23F H Uiso 0.88660 -0.02120 0.39390 1.000 0.3130 c RD . 3
H23G H Uiso 0.92750 0.00240 0.35130 1.000 0.3130 c R . 3
H22X H Uiso 0.69510 0.47700 0.24360 1.000 0.0950 c R . .
H22Y H Uiso 0.61290 0.46550 0.24970 1.000 0.0950 c R . .
H23X H Uiso 0.61070 0.97590 0.25130 1.000 0.1050 c R . .
H23Y H Uiso 0.69150 0.99260 0.25430 1.000 0.1050 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 P1 2.3139(10) . . yes
Fe1 C1 2.194(3) . . yes
Fe1 C2 2.150(3) . . yes
Fe1 C3 2.123(3) . . yes
Fe1 C4 2.125(3) . . yes
Fe1 C5 2.145(3) . . yes
Fe1 C221 1.767(4) . . yes
Fe1 C222 1.767(4) . . yes
Fe2 P3 2.3092(10) . . yes
Fe2 C56 2.120(3) . . yes
Fe2 C57 2.137(3) . . yes
Fe2 C58 2.131(3) . . yes
Fe2 C59 2.197(3) . . yes
Fe2 C60 2.132(3) . . yes
Fe2 C223 1.764(4) . . yes
Fe2 C224 1.768(4) . . yes
Fe3 C115 2.200(3) . . yes
Fe3 C225 1.739(4) . . yes
Fe3 P5 2.3137(11) . . yes
Fe3 C111 2.145(4) . . yes
Fe3 C112 2.125(3) . . yes
Fe3 C113 2.118(3) . . yes
Fe3 C114 2.133(3) . . yes
Fe3 C226 1.775(5) . . yes
Fe4 C170 2.139(3) . . yes
Fe4 C227 1.770(4) . . yes
Fe4 P7 2.3127(10) . . yes
Fe4 C166 2.183(3) . . yes
Fe4 C167 2.130(3) . . yes
Fe4 C168 2.141(3) . . yes
Fe4 C169 2.115(3) . . yes
Fe4 C228 1.767(4) . . yes
Cl1 C229 1.726(6) . . yes
Cl2 C229 1.797(6) . . yes
S1 P4 2.0735(18) . . yes
S1 P1 2.1555(13) . . yes
S2 P2 2.1077(16) . . yes
S2 P4 2.1069(18) . . yes
S3 P3 2.1565(12) . . yes
S3 P4 2.0970(17) . . yes
Cl3 C230 1.732(7) . . yes
Cl4 C230 1.795(8) . . yes
S4 P8 2.0944(15) . . yes
S4 P5 2.1606(14) . . yes
S5 P6 2.1135(13) . . yes
S5 P8 2.1001(14) . . yes
S6 P8 2.0987(15) . . yes
S6 P7 2.1716(11) . . yes
P1 P2 2.2266(13) . . yes
P2 P3 2.1847(13) . . yes
P5 P6 2.1942(13) . . yes
P6 P7 2.1900(13) . . yes
O1 C221 1.144(5) . . yes
O2 C222 1.151(4) . . yes
O3 C223 1.150(5) . . yes
O4 C224 1.150(5) . . yes
O5 C225 1.159(6) . . yes
O6 C226 1.148(6) . . yes
O7 C227 1.151(4) . . yes
O8 C228 1.153(5) . . yes
N1 C231 1.21(2) . . yes
C1 C2 1.439(5) . . no
C1 C6 1.478(4) . . no
C1 C5 1.428(5) . . no
C2 C16 1.478(5) . . no
C2 C3 1.448(5) . . no
C3 C26 1.490(5) . . no
C3 C4 1.418(5) . . no
C4 C36 1.490(5) . . no
C4 C5 1.449(5) . . no
C5 C46 1.481(5) . . no
C6 C8 1.405(5) . . no
C6 C7 1.407(5) . . no
C7 C9 1.391(5) . . no
C8 C10 1.387(5) . . no
C9 C11 1.391(5) . . no
C10 C11 1.381(5) . . no
C10A C106 1.543(12) . . no
C10A C10B 1.64(3) . . no
C10B C10C 1.70(3) . . no
C10C C10D 1.45(3) . . no
C11 C12 1.502(5) . . no
C12 C13 1.502(7) . . no
C13 C14 1.532(7) . . no
C14 C15 1.483(9) . . no
C16 C18 1.396(5) . . no
C16 C17 1.395(5) . . no
C17 C19 1.386(6) . . no
C18 C20 1.380(6) . . no
C19 C21 1.396(8) . . no
C20 C21 1.388(9) . . no
C21 C22 1.561(12) . . no
C21 C22B 1.577(17) . . no
C22 C23 1.488(18) . . no
C22B C23B 1.49(3) . . no
C23 C24 1.538(18) . . no
C23B C24B 1.58(3) . . no
C24 C25 1.449(19) . . no
C24B C25B 1.53(3) . . no
C26 C27 1.392(5) . . no
C26 C28 1.381(5) . . no
C27 C29 1.378(6) . . no
C28 C30 1.391(6) . . no
C29 C31 1.382(8) . . no
C30 C31 1.385(8) . . no
C31 C32 1.504(9) . . no
C32 C33 1.48(2) . . no
C32 C33B 1.46(2) . . no
C33 C34 1.49(3) . . no
C33 C35B 1.50(3) . . no
C33 C34B 1.11(3) . . no
C33 C33B 1.31(3) . . no
C33B C34B 1.47(3) . . no
C34 C35 1.47(3) . . no
C34 C34B 1.71(3) . . no
C34B C35B 1.48(3) . . no
C36 C38 1.400(5) . . no
C36 C37 1.390(5) . . no
C37 C39 1.392(5) . . no
C38 C40 1.386(6) . . no
C39 C41 1.380(5) . . no
C40 C41 1.395(6) . . no
C41 C42 1.511(6) . . no
C42 C43 1.530(6) . . no
C43 C44 1.518(7) . . no
C44 C45 1.507(10) . . no
C46 C47 1.395(5) . . no
C46 C48 1.384(5) . . no
C47 C49 1.372(5) . . no
C48 C50 1.400(6) . . no
C49 C51 1.372(7) . . no
C50 C51 1.389(7) . . no
C51 C52 1.51(3) . . no
C51 C52B 1.56(9) . . no
C52 C53 1.62(4) . . no
C52B C53B 1.39(9) . . no
C53 C54 1.568(16) . . no
C53B C54B 1.51(4) . . no
C54 C55 1.488(18) . . no
C54B C55B 1.58(4) . . no
C56 C61 1.480(5) . . no
C56 C60 1.452(5) . . no
C56 C57 1.436(5) . . no
C57 C71 1.489(5) . . no
C57 C58 1.447(5) . . no
C58 C59 1.437(5) . . no
C58 C81 1.480(5) . . no
C59 C60 1.430(5) . . no
C59 C91 1.481(5) . . no
C60 C101 1.492(5) . . no
C61 C62 1.402(5) . . no
C61 C63 1.392(5) . . no
C62 C64 1.376(5) . . no
C63 C65 1.379(6) . . no
C64 C66 1.402(5) . . no
C65 C66 1.388(5) . . no
C66 C67 1.502(7) . . no
C67 C68 1.623(12) . . no
C67 C68B 1.486(13) . . no
C68 C69 1.491(14) . . no
C68B C69B 1.56(2) . . no
C69 C70 1.516(15) . . no
C69B C70B 1.52(2) . . no
C71 C73 1.394(5) . . no
C71 C72 1.399(5) . . no
C72 C74 1.376(6) . . no
C73 C75 1.375(6) . . no
C74 C76 1.376(7) . . no
C75 C76 1.388(7) . . no
C76 C77 1.516(8) . . no
C77 C78 1.468(9) . . no
C77 C78B 1.58(2) . . no
C78 C79 1.529(13) . . no
C78B C79B 1.53(3) . . no
C79 C80 1.505(15) . . no
C79B C80B 1.48(3) . . no
C81 C82 1.389(5) . . no
C81 C83 1.398(5) . . no
C82 C84 1.388(6) . . no
C83 C85 1.380(5) . . no
C84 C86 1.386(7) . . no
C85 C86 1.402(6) . . no
C86 C87 1.521(7) . . no
C87 C88B 1.611(19) . . no
C87 C88 1.446(14) . . no
C88 C89 1.55(2) . . no
C88B C89B 1.54(3) . . no
C89 C90 1.51(2) . . no
C89B C90B 1.52(3) . . no
C91 C92 1.389(5) . . no
C91 C93 1.390(5) . . no
C92 C94 1.393(5) . . no
C93 C95 1.374(6) . . no
C94 C96 1.373(6) . . no
C95 C96 1.381(7) . . no
C96 C97 1.509(7) . . no
C97 C98 1.500(8) . . no
C98 C99 1.496(9) . . no
C99 C100 1.420(11) . . no
C101 C102 1.403(5) . . no
C101 C103 1.384(5) . . no
C102 C104 1.380(5) . . no
C103 C105 1.377(5) . . no
C104 C106 1.371(7) . . no
C105 C106 1.401(8) . . no
C106 C107 1.530(9) . . no
C7 H7 0.9300 . . no
C107 C108 1.551(14) . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C10A H10K 0.9700 . . no
C10A H10J 0.9700 . . no
C10B H10L 0.9700 . . no
C10B H10M 0.9700 . . no
C10C H10O 0.9700 . . no
C10C H10N 0.9700 . . no
C10D H10R 0.9600 . . no
C10D H10Q 0.9600 . . no
C10D H10P 0.9600 . . 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 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 H22B 0.9700 . . no
C22 H22A 0.9700 . . no
C22B H22C 0.9700 . . no
C22B H22D 0.9700 . . no
C23 H23A 0.9700 . . no
C23 H23B 0.9700 . . no
C23B H23D 0.9700 . . no
C23B H23C 0.9700 . . no
C24 H24A 0.9700 . . no
C24 H24B 0.9700 . . no
C24B H24D 0.9700 . . no
C24B H24C 0.9700 . . no
C25 H25A 0.9600 . . no
C25 H25C 0.9600 . . no
C25 H25B 0.9600 . . no
C25B H25F 0.9600 . . no
C25B H25D 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 H32A 0.9700 . . no
C32 H32B 0.9700 . . no
C32 H32D 0.9700 . . no
C32 H32C 0.9700 . . no
C33 H32C 1.3000 . . no
C33 H33A 0.9700 . . no
C33 H33B 0.9700 . . no
C33B H33C 0.9700 . . no
C33B H33D 0.9700 . . no
C33B H32B 1.2900 . . no
C33B H33B 1.2300 . . no
C34 H34B 0.9700 . . no
C34 H34A 0.9700 . . no
C34B H34C 0.9700 . . no
C34B H34D 0.9700 . . no
C34B H33B 0.5200 . . no
C35 H35A 0.9600 . . no
C35 H35B 0.9600 . . no
C35 H35C 0.9600 . . no
C35B H35D 0.9600 . . no
C35B H33A 1.0500 . . 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 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 H45C 0.9600 . . no
C45 H45B 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 0.9600 . . no
C52 H52A 0.9700 . . no
C52B H52C 0.9700 . . no
C52B H52D 0.9700 . . no
C53 H53A 0.9700 . . no
C53 H53B 0.9700 . . no
C53B H53C 0.9700 . . no
C53B H53D 0.9700 . . no
C54 H54B 0.9700 . . no
C54 H54A 0.9700 . . no
C54B H54D 0.9700 . . no
C54B H54C 0.9700 . . no
C55 H55A 0.9600 . . no
C55 H55C 0.9600 . . no
C55 H55B 0.9600 . . no
C55B H55E 0.9600 . . no
C55B H55F 0.9600 . . no
C55B H55D 0.9600 . . no
C62 H62 0.9300 . . no
C63 H63 0.9300 . . no
C64 H64 0.9300 . . no
C65 H65 0.9300 . . no
C67 H32G 0.9700 . . no
C67 H32F 0.9700 . . no
C67 H32E 0.9700 . . no
C67 H32H 0.9700 . . no
C68 H68B 0.9700 . . no
C68 H68A 0.9700 . . no
C68B H68D 0.9700 . . no
C68B H68C 0.9700 . . no
C69 H69A 0.9700 . . no
C69 H69B 0.9700 . . no
C69B H69C 0.9700 . . no
C69B H69D 0.9700 . . no
C70 H70B 0.9600 . . no
C70 H70A 0.9600 . . no
C70 H70C 0.9600 . . 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 H32I 0.9700 . . no
C77 H32J 0.9700 . . no
C77 H32K 0.9700 . . no
C77 H32L 0.9700 . . no
C78 H78A 0.9700 . . no
C78 H78B 0.9700 . . no
C78B H78D 0.9700 . . no
C78B H78C 0.9700 . . no
C79 H79A 0.9700 . . no
C79 H79B 0.9700 . . no
C79B H79D 0.9700 . . no
C79B H79C 0.9700 . . no
C80 H80C 0.9600 . . no
C80 H80B 0.9600 . . no
C80 H80A 0.9600 . . no
C80B H80F 0.9600 . . no
C80B H80D 0.9600 . . no
C80B H80E 0.9600 . . no
C82 H82 0.9300 . . no
C83 H83 0.9300 . . no
C84 H84 0.9300 . . no
C85 H85 0.9300 . . no
C87 H511 0.9700 . . no
C87 H512 0.9700 . . no
C87 H513 0.9700 . . no
C87 H514 0.9700 . . no
C88 H88A 0.9700 . . no
C88 H88B 0.9700 . . no
C88B H88C 0.9700 . . no
C88B H88D 0.9700 . . no
C89 H89A 0.9700 . . no
C89 H89B 0.9700 . . no
C89B H89C 0.9700 . . no
C89B H89D 0.9700 . . no
C90 H90A 0.9600 . . no
C90 H90C 0.9600 . . no
C90 H90B 0.9600 . . no
C90B H90F 0.9600 . . no
C90B H90D 0.9600 . . no
C90B H90E 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 H98B 0.9700 . . no
C98 H98A 0.9700 . . no
C99 H99A 0.9700 . . no
C99 H99B 0.9700 . . no
C100 H10C 0.9600 . . no
C100 H10B 0.9600 . . no
C100 H10A 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
C14A C14B 1.51(2) . . no
C14A C142 1.423(17) . . no
C14B C14C 1.52(3) . . no
C14B C144 1.63(2) . . no
C16A C16B 1.502(19) . . no
C16A C163 0.87(2) . . no
C16A C164 1.58(2) . . no
C16A C162 1.430(16) . . no
C16B C16C 1.49(2) . . no
C16B C164 0.77(3) . . no
C16C C164 1.58(3) . . no
C18B C179 1.51(3) . . no
C19B C189 1.583(18) . . no
C21A C217 1.44(2) . . no
C21A C21B 1.48(3) . . no
C21B C21C 1.52(4) . . no
C111 C115 1.426(5) . . no
C111 C116 1.480(5) . . no
C111 C112 1.449(5) . . no
C112 C126 1.488(5) . . no
C112 C113 1.421(5) . . no
C113 C136 1.487(5) . . no
C113 C114 1.439(5) . . no
C114 C146 1.487(5) . . no
C114 C115 1.434(5) . . no
C14A H32M 0.6800 . . no
C14A H14I 0.9700 . . no
C14A H14H 0.9700 . . no
C14B H14C 1.0300 . . no
C14B H14J 0.9700 . . no
C14B H14K 0.9700 . . no
C14C H14N 0.9600 . . no
C14C H14M 0.9600 . . no
C14C H14L 0.9600 . . no
C115 C156 1.479(5) . . no
C116 C118 1.397(5) . . no
C116 C117 1.394(5) . . no
C16A H16B 1.1200 . . no
C16A H16I 0.9700 . . no
C16A H16H 0.9700 . . no
C16B H16J 0.9700 . . no
C16B H16D 1.0400 . . no
C16B H16K 0.9700 . . no
C16B H16C 0.6400 . . no
C16C H16M 0.9600 . . no
C16C H16L 0.9600 . . no
C16C H16N 0.9600 . . no
C16C H16C 0.9000 . . no
C117 C119 1.390(6) . . no
C118 C120 1.367(5) . . no
C18B H18F 0.9600 . . no
C18B H18E 0.9600 . . no
C18B H18D 0.9600 . . no
C18B H500 0.8800 . . no
C119 C121 1.386(6) . . no
C19B H19P 0.9600 . . no
C19B H19O 0.9600 . . no
C19B H19N 0.9600 . . no
C120 C121 1.413(6) . . no
C121 C122 1.493(7) . . no
C21A H21M 0.9700 . . no
C21A H21L 0.9700 . . no
C21B H21O 0.9700 . . no
C21B H21N 0.9700 . . no
C21C H21P 0.9600 . . no
C21C H21Q 0.9600 . . no
C21C H21R 0.9600 . . no
C122 C123 1.471(12) . . no
C123 C124 1.442(15) . . no
C124 C125 1.479(18) . . no
C126 C128 1.401(5) . . no
C126 C127 1.389(5) . . no
C127 C129 1.376(6) . . no
C128 C130 1.383(6) . . no
C129 C131 1.384(5) . . no
C130 C131 1.391(6) . . no
C131 C132 1.513(7) . . no
C132 C133 1.522(8) . . no
C133 C134 1.515(8) . . no
C134 C135 1.538(9) . . no
C136 C138 1.388(5) . . no
C136 C137 1.392(5) . . no
C137 C139 1.387(6) . . no
C138 C140 1.383(6) . . no
C139 C141 1.395(6) . . no
C140 C141 1.381(5) . . no
C141 C142 1.520(8) . . no
C142 C143 1.346(17) . . no
C143 C144 1.49(2) . . no
C144 C145 1.41(2) . . no
C146 C148 1.390(6) . . no
C146 C147 1.389(5) . . no
C147 C149 1.391(6) . . no
C148 C150 1.386(6) . . no
C149 C151 1.377(7) . . no
C150 C151 1.377(8) . . no
C151 C152 1.515(8) . . no
C152 C153 1.625(15) . . no
C153 C154 1.524(15) . . no
C154 C155 1.451(16) . . no
C156 C157 1.402(5) . . no
C156 C158 1.406(5) . . no
C157 C159 1.372(5) . . no
C158 C160 1.373(5) . . no
C159 C161 1.396(6) . . no
C160 C161 1.386(7) . . no
C161 C162 1.519(7) . . no
C162 C163 1.606(16) . . no
C163 C164 1.490(19) . . no
C164 C165 1.43(3) . . no
C166 C170 1.438(5) . . no
C166 C167 1.432(5) . . no
C166 C171 1.480(5) . . no
C167 C181 1.492(5) . . no
C167 C168 1.450(5) . . no
C168 C169 1.426(5) . . no
C168 C191 1.490(5) . . no
C169 C201 1.485(5) . . no
C169 C170 1.448(5) . . no
C170 C211 1.487(5) . . no
C171 C173 1.396(5) . . no
C171 C172 1.397(5) . . no
C172 C174 1.384(5) . . no
C173 C175 1.392(6) . . no
C174 C176 1.390(6) . . no
C175 C176 1.390(7) . . no
C176 C177 1.515(7) . . no
C177 C178 1.537(11) . . no
C178 C179 1.372(16) . . no
C179 C180 1.54(2) . . no
C181 C183 1.397(5) . . no
C181 C182 1.382(5) . . no
C182 C184 1.371(6) . . no
C183 C185 1.385(6) . . no
C184 C186 1.393(9) . . no
C185 C186 1.378(8) . . no
C186 C187 1.516(9) . . no
C187 C188 1.614(14) . . no
C188 C189 1.566(11) . . no
C189 C190 1.569(19) . . no
C191 C193 1.391(5) . . no
C191 C192 1.405(5) . . no
C192 C194 1.388(6) . . no
C193 C195 1.391(5) . . no
C194 C196 1.389(6) . . no
C195 C196 1.388(7) . . no
C196 C197 1.522(7) . . no
C197 C198 1.506(7) . . no
C198 C199 1.523(7) . . no
C199 C200 1.518(8) . . no
C201 C202 1.394(5) . . no
C201 C203 1.396(5) . . no
C202 C204 1.384(6) . . no
C203 C205 1.399(6) . . no
C204 C206 1.380(8) . . no
C205 C206 1.391(8) . . no
C206 C207 1.527(8) . . no
C207 C208 1.465(9) . . no
C208 C209 1.499(11) . . no
C209 C210 1.531(11) . . no
C211 C213 1.378(5) . . no
C211 C212 1.394(5) . . no
C212 C214 1.374(5) . . no
C213 C215 1.386(5) . . no
C214 C216 1.390(5) . . no
C215 C216 1.382(5) . . no
C216 C217 1.516(6) . . no
C217 C218 1.395(11) . . no
C117 H117 0.9300 . . no
C218 C219 1.506(11) . . no
C118 H118 0.9300 . . no
C219 C220 1.463(15) . . no
C119 H119 0.9300 . . no
C120 H120 0.9300 . . no
C122 H12V 0.9700 . . no
C122 H12W 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 H12G 0.9600 . . no
C125 H12H 0.9600 . . no
C127 H127 0.9300 . . no
C128 H128 0.9300 . . no
C129 H129 0.9300 . . no
C130 H130 0.9300 . . no
C132 H13D 0.9700 . . no
C132 H13C 0.9700 . . no
C133 H13F 0.9700 . . no
C133 H13E 0.9700 . . no
C134 H13G 0.9700 . . no
C134 H13H 0.9700 . . no
C135 H13K 0.9600 . . no
C135 H13J 0.9600 . . no
C135 H13I 0.9600 . . no
C137 H137 0.9300 . . no
C138 H138 0.9300 . . no
C139 H139 0.9300 . . no
C140 H140 0.9300 . . no
C142 H32P 0.9700 . . no
C142 H32O 0.9700 . . no
C142 H32M 0.9700 . . no
C142 H32N 0.9700 . . no
C143 H14O 0.9700 . . no
C143 H14P 0.9700 . . no
C143 H32P 0.6300 . . no
C144 H14C 0.9700 . . no
C144 H14K 1.2300 . . no
C144 H14D 0.9700 . . no
C145 H14G 0.9600 . . no
C145 H14F 0.9600 . . no
C145 H14E 0.9600 . . no
C147 H147 0.9300 . . no
C148 H148 0.9300 . . no
C149 H149 0.9300 . . no
C150 H150 0.9300 . . no
C152 H15K 0.9700 . . no
C152 H15L 0.9700 . . no
C153 H15N 0.9700 . . no
C153 H15M 0.9700 . . no
C154 H15E 0.9700 . . no
C154 H15F 0.9700 . . no
C155 H15I 0.9600 . . no
C155 H15H 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 H32T 0.9700 . . no
C162 H32R 0.9700 . . no
C162 H32S 0.9700 . . no
C162 H32Q 0.9700 . . no
C163 H16B 0.9700 . . no
C163 H16I 0.6100 . . no
C163 H16A 0.9700 . . no
C164 H16C 0.9700 . . no
C164 H16D 0.9700 . . no
C164 H16K 0.7500 . . no
C165 H16F 0.9600 . . no
C165 H16G 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 H17D 0.9700 . . no
C178 H17C 0.9700 . . no
C179 H500 0.9700 . . no
C179 H503 0.9700 . . no
C179 H501 0.9700 . . no
C179 H502 0.9700 . . no
C180 H18A 0.9600 . . no
C180 H18B 0.9600 . . no
C180 H503 0.8900 . . 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 H18G 0.9700 . . no
C187 H18H 0.9700 . . no
C188 H18J 0.9700 . . no
C188 H18I 0.9700 . . no
C189 H32V 0.9700 . . no
C189 H32U 0.9700 . . no
C189 H32X 0.9700 . . no
C189 H32W 0.9700 . . no
C190 H19L 0.9600 . . no
C190 H19K 0.9600 . . no
C190 H19M 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 H19C 0.9700 . . no
C198 H19D 0.9700 . . no
C199 H19F 0.9700 . . no
C199 H19E 0.9700 . . no
C200 H20C 0.9600 . . no
C200 H20B 0.9600 . . no
C200 H20A 0.9600 . . no
C202 H202 0.9300 . . no
C203 H203 0.9300 . . no
C204 H204 0.9300 . . no
C205 H205 0.9300 . . no
C207 H20E 0.9700 . . no
C207 H20D 0.9700 . . no
C208 H20F 0.9700 . . no
C208 H20G 0.9700 . . no
C109 C110 1.42(2) . . no
C209 H20I 0.9700 . . no
C209 H20H 0.9700 . . no
C210 H21C 0.9600 . . no
C210 H21B 0.9600 . . no
C210 H21A 0.9600 . . no
C212 H212 0.9300 . . no
C213 H213 0.9300 . . no
C214 H214 0.9300 . . no
C215 H215 0.9300 . . no
C217 H506 0.9700 . . no
C217 H504 0.9700 . . no
C217 H507 0.9700 . . no
C217 H505 0.9700 . . no
C218 H21D 0.9700 . . no
C218 H21E 0.9700 . . no
C219 H21F 0.9700 . . no
C219 H21G 0.9700 . . no
C220 H22G 0.9600 . . no
C220 H22F 0.9600 . . no
C220 H22E 0.9600 . . 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
C231 C232 1.52(2) . . no
C232 H23G 0.9600 . . no
C232 H23F 0.9600 . . no
C232 H23E 0.9600 . . no
C229 H22Y 0.9700 . . no
C229 H22X 0.9700 . . no
C230 H23X 0.9700 . . no
C230 H23Y 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
P1 Fe1 C1 89.93(9) . . . yes
P1 Fe1 C2 102.63(9) . . . yes
P1 Fe1 C3 141.26(9) . . . yes
P1 Fe1 C4 152.35(10) . . . yes
P1 Fe1 C5 112.93(9) . . . yes
P1 Fe1 C221 89.22(11) . . . yes
P1 Fe1 C222 88.42(12) . . . yes
C1 Fe1 C2 38.68(12) . . . yes
C1 Fe1 C3 65.18(12) . . . yes
C1 Fe1 C4 65.19(12) . . . yes
C1 Fe1 C5 38.41(12) . . . yes
C1 Fe1 C221 141.85(14) . . . yes
C1 Fe1 C222 125.85(15) . . . yes
C2 Fe1 C3 39.63(12) . . . yes
C2 Fe1 C4 65.94(12) . . . yes
C2 Fe1 C5 65.49(12) . . . yes
C2 Fe1 C221 104.82(14) . . . yes
C2 Fe1 C222 159.62(15) . . . yes
C3 Fe1 C4 39.00(13) . . . yes
C3 Fe1 C5 65.80(12) . . . yes
C3 Fe1 C221 93.18(14) . . . yes
C3 Fe1 C222 130.04(15) . . . yes
C4 Fe1 C5 39.68(13) . . . yes
C4 Fe1 C221 117.65(14) . . . yes
C4 Fe1 C222 96.44(15) . . . yes
C5 Fe1 C221 156.97(14) . . . yes
C5 Fe1 C222 94.52(15) . . . yes
C221 Fe1 C222 92.25(16) . . . yes
P3 Fe2 C56 146.37(10) . . . yes
P3 Fe2 C57 145.85(10) . . . yes
P3 Fe2 C58 106.28(10) . . . yes
P3 Fe2 C59 88.04(9) . . . yes
P3 Fe2 C60 106.50(9) . . . yes
P3 Fe2 C223 90.31(12) . . . yes
P3 Fe2 C224 91.76(12) . . . yes
C56 Fe2 C57 39.42(13) . . . yes
C56 Fe2 C58 66.41(13) . . . yes
C56 Fe2 C59 65.61(13) . . . yes
C56 Fe2 C60 39.94(13) . . . yes
C56 Fe2 C223 122.80(15) . . . yes
C56 Fe2 C224 92.51(15) . . . yes
C57 Fe2 C58 39.62(13) . . . yes
C57 Fe2 C59 65.31(13) . . . yes
C57 Fe2 C60 66.13(13) . . . yes
C57 Fe2 C223 93.18(15) . . . yes
C57 Fe2 C224 121.98(15) . . . yes
C58 Fe2 C59 38.76(13) . . . yes
C58 Fe2 C60 65.75(13) . . . yes
C58 Fe2 C223 98.40(15) . . . yes
C58 Fe2 C224 158.90(15) . . . yes
C59 Fe2 C60 38.55(13) . . . yes
C59 Fe2 C223 133.45(15) . . . yes
C59 Fe2 C224 134.31(15) . . . yes
C60 Fe2 C223 159.31(15) . . . yes
C60 Fe2 C224 99.08(15) . . . yes
C223 Fe2 C224 92.23(17) . . . yes
P5 Fe3 C111 106.29(10) . . . yes
P5 Fe3 C112 145.97(10) . . . yes
P5 Fe3 C113 143.83(10) . . . yes
P5 Fe3 C114 104.34(10) . . . yes
P5 Fe3 C115 87.01(9) . . . yes
P5 Fe3 C225 90.18(13) . . . yes
P5 Fe3 C226 93.06(13) . . . yes
C111 Fe3 C112 39.69(13) . . . yes
C111 Fe3 C113 65.97(13) . . . yes
C111 Fe3 C114 65.59(13) . . . yes
C111 Fe3 C115 38.29(13) . . . yes
C111 Fe3 C225 99.82(18) . . . yes
C111 Fe3 C226 157.87(16) . . . yes
C112 Fe3 C113 39.13(14) . . . yes
C112 Fe3 C114 65.94(13) . . . yes
C112 Fe3 C115 64.90(13) . . . yes
C112 Fe3 C225 95.71(17) . . . yes
C112 Fe3 C226 120.27(16) . . . yes
C113 Fe3 C114 39.56(13) . . . yes
C113 Fe3 C115 64.98(13) . . . yes
C113 Fe3 C225 125.55(16) . . . yes
C113 Fe3 C226 92.09(16) . . . yes
C114 Fe3 C115 38.62(13) . . . yes
C114 Fe3 C225 161.61(18) . . . yes
C114 Fe3 C226 99.70(17) . . . yes
C115 Fe3 C225 133.71(18) . . . yes
C115 Fe3 C226 135.71(16) . . . yes
C225 Fe3 C226 90.6(2) . . . yes
P7 Fe4 C166 89.50(9) . . . yes
P7 Fe4 C167 108.10(10) . . . yes
P7 Fe4 C168 147.75(9) . . . yes
P7 Fe4 C228 89.43(11) . . . yes
C166 Fe4 C167 38.77(13) . . . yes
C166 Fe4 C168 65.37(12) . . . yes
C166 Fe4 C169 65.77(13) . . . yes
C166 Fe4 C170 38.85(12) . . . yes
C166 Fe4 C227 135.62(15) . . . yes
C166 Fe4 C228 130.20(15) . . . yes
C167 Fe4 C168 39.70(13) . . . yes
C167 Fe4 C169 66.35(13) . . . yes
C167 Fe4 C170 65.80(13) . . . yes
C167 Fe4 C227 159.47(15) . . . yes
C167 Fe4 C228 95.51(15) . . . yes
C168 Fe4 C169 39.13(13) . . . yes
C168 Fe4 C170 65.87(12) . . . yes
C168 Fe4 C227 121.94(14) . . . yes
C168 Fe4 C228 91.99(14) . . . yes
C169 Fe4 C170 39.80(13) . . . yes
C169 Fe4 C227 93.21(15) . . . yes
C169 Fe4 C228 122.82(14) . . . yes
C170 Fe4 C227 100.14(15) . . . yes
C170 Fe4 C228 157.65(15) . . . yes
C227 Fe4 C228 94.17(17) . . . yes
P7 Fe4 C170 107.52(9) . . . yes
P7 Fe4 C227 90.04(11) . . . yes
P7 Fe4 C169 147.16(10) . . . yes
P1 S1 P4 105.34(7) . . . yes
P2 S2 P4 97.51(6) . . . yes
P3 S3 P4 108.02(6) . . . yes
P5 S4 P8 106.27(6) . . . yes
P6 S5 P8 97.46(5) . . . yes
P7 S6 P8 107.52(5) . . . yes
Fe1 P1 S1 107.13(5) . . . yes
S1 P1 P2 99.74(5) . . . yes
Fe1 P1 P2 108.62(4) . . . yes
S2 P2 P3 102.53(6) . . . yes
P1 P2 P3 95.60(5) . . . yes
S2 P2 P1 104.52(6) . . . yes
S3 P3 P2 99.31(5) . . . yes
Fe2 P3 S3 107.70(4) . . . yes
Fe2 P3 P2 109.42(5) . . . yes
S1 P4 S3 104.15(8) . . . yes
S2 P4 S3 102.05(7) . . . yes
S1 P4 S2 98.87(7) . . . yes
S4 P5 P6 100.45(5) . . . yes
Fe3 P5 S4 111.94(5) . . . yes
Fe3 P5 P6 105.13(5) . . . yes
S5 P6 P5 103.33(5) . . . yes
S5 P6 P7 103.87(5) . . . yes
P5 P6 P7 98.38(5) . . . yes
Fe4 P7 P6 107.29(5) . . . yes
S6 P7 P6 99.44(5) . . . yes
Fe4 P7 S6 108.58(4) . . . yes
S4 P8 S5 99.76(6) . . . yes
S4 P8 S6 104.38(6) . . . yes
S5 P8 S6 101.58(6) . . . yes
C5 C1 C6 125.5(3) . . . no
Fe1 C1 C5 68.95(18) . . . yes
Fe1 C1 C2 69.00(18) . . . yes
C2 C1 C6 126.2(3) . . . no
Fe1 C1 C6 130.5(2) . . . yes
C2 C1 C5 108.2(3) . . . no
Fe1 C2 C1 72.32(18) . . . yes
C1 C2 C3 107.3(3) . . . no
Fe1 C2 C3 69.17(17) . . . yes
Fe1 C2 C16 132.2(2) . . . yes
C1 C2 C16 126.7(3) . . . no
C3 C2 C16 125.0(3) . . . no
Fe1 C3 C4 70.61(18) . . . yes
Fe1 C3 C2 71.20(17) . . . yes
C4 C3 C26 124.9(3) . . . no
Fe1 C3 C26 129.8(2) . . . yes
C2 C3 C4 108.5(3) . . . no
C2 C3 C26 126.1(3) . . . no
C5 C4 C36 124.7(3) . . . no
C3 C4 C5 107.9(3) . . . no
Fe1 C4 C36 132.3(2) . . . yes
C3 C4 C36 126.6(3) . . . no
Fe1 C4 C3 70.39(18) . . . yes
Fe1 C4 C5 70.89(18) . . . yes
Fe1 C5 C4 69.43(18) . . . yes
Fe1 C5 C46 129.0(2) . . . yes
C1 C5 C4 108.0(3) . . . no
C1 C5 C46 129.6(3) . . . no
C4 C5 C46 122.1(3) . . . no
Fe1 C5 C1 72.65(19) . . . yes
C1 C6 C8 122.3(3) . . . no
C7 C6 C8 117.6(3) . . . no
C1 C6 C7 120.2(3) . . . no
C6 C7 C9 120.4(3) . . . no
C6 C8 C10 120.7(3) . . . no
C7 C9 C11 121.7(3) . . . no
C8 C10 C11 121.9(3) . . . no
C10B C10A C106 130.2(13) . . . no
C10A C10B C10C 103.0(14) . . . no
C10B C10C C10D 120.6(15) . . . no
C10 C11 C12 120.1(4) . . . no
C9 C11 C12 122.2(4) . . . no
C9 C11 C10 117.7(3) . . . no
C11 C12 C13 114.5(4) . . . no
C12 C13 C14 113.2(4) . . . no
C13 C14 C15 114.3(5) . . . no
C2 C16 C18 122.3(3) . . . no
C17 C16 C18 118.6(3) . . . no
C2 C16 C17 119.1(3) . . . no
C16 C17 C19 120.5(4) . . . no
C16 C18 C20 120.4(4) . . . no
C17 C19 C21 120.9(5) . . . no
C18 C20 C21 121.5(5) . . . no
C19 C21 C22B 118.0(8) . . . no
C19 C21 C20 118.1(5) . . . no
C19 C21 C22 120.1(7) . . . no
C20 C21 C22B 119.1(8) . . . no
C20 C21 C22 119.3(7) . . . no
C21 C22 C23 108.9(10) . . . no
C21 C22B C23B 105.8(13) . . . no
C22 C23 C24 112.8(11) . . . no
C22B C23B C24B 99.6(16) . . . no
C23 C24 C25 112.2(11) . . . no
C23B C24B C25B 95.7(18) . . . no
C3 C26 C28 119.6(3) . . . no
C27 C26 C28 118.7(3) . . . no
C3 C26 C27 121.3(3) . . . no
C26 C27 C29 121.0(4) . . . no
C26 C28 C30 120.1(4) . . . no
C27 C29 C31 120.6(4) . . . no
C28 C30 C31 121.0(4) . . . no
C30 C31 C32 120.7(5) . . . no
C29 C31 C32 120.6(5) . . . no
C29 C31 C30 118.7(5) . . . no
C31 C32 C33 111.1(9) . . . no
C33 C32 C33B 52.8(11) . . . no
C31 C32 C33B 109.9(9) . . . no
C33B C33 C34 92.9(15) . . . no
C34 C33 C34B 81.1(16) . . . no
C33B C33 C34B 74.5(17) . . . no
C32 C33 C34 121.2(14) . . . no
C32 C33 C34B 132(2) . . . no
C33B C33 C35B 141.5(19) . . . no
C34B C33 C35B 67.1(16) . . . no
C32 C33 C35B 150.9(16) . . . no
C32 C33 C33B 62.9(12) . . . no
C34 C33 C35B 79.7(14) . . . no
C32 C33B C33 64.3(11) . . . no
C32 C33B C34B 107.5(13) . . . no
C33 C34 C35 123.0(17) . . . no
C34B C34 C35 91.2(14) . . . no
C33B C34B C34 78.8(13) . . . no
C33B C34B C35B 128.2(17) . . . no
C34 C34B C35B 73.3(13) . . . no
C33 C34B C34 59.1(14) . . . no
C33 C34B C35B 69.3(17) . . . no
C33 C34B C33B 58.9(15) . . . no
C4 C36 C37 122.7(3) . . . no
C4 C36 C38 118.8(3) . . . no
C37 C36 C38 118.1(3) . . . no
C36 C37 C39 120.7(3) . . . no
C36 C38 C40 120.6(4) . . . no
C37 C39 C41 121.4(4) . . . no
C38 C40 C41 121.1(4) . . . no
C40 C41 C42 120.0(4) . . . no
C39 C41 C42 121.8(4) . . . no
C39 C41 C40 118.1(4) . . . no
C41 C42 C43 111.7(3) . . . no
C42 C43 C44 112.4(5) . . . no
C43 C44 C45 112.0(5) . . . no
C5 C46 C48 123.5(3) . . . no
C47 C46 C48 118.0(3) . . . no
C5 C46 C47 118.5(3) . . . no
C46 C47 C49 121.6(3) . . . no
C46 C48 C50 119.8(4) . . . no
C47 C49 C51 121.2(4) . . . no
C48 C50 C51 121.4(4) . . . no
C49 C51 C50 118.0(4) . . . no
C49 C51 C52 122.2(15) . . . no
C50 C51 C52B 124(3) . . . no
C49 C51 C52B 118(3) . . . no
C50 C51 C52 119.8(15) . . . no
C51 C52 C53 111(2) . . . no
C51 C52B C53B 118(6) . . . no
C52 C53 C54 112.0(15) . . . no
C52B C53B C54B 113(5) . . . no
C53 C54 C55 109.4(10) . . . no
C53B C54B C55B 122(2) . . . no
Fe2 C56 C57 70.94(19) . . . yes
Fe2 C56 C61 126.8(2) . . . yes
C57 C56 C61 125.9(3) . . . no
Fe2 C56 C60 70.48(19) . . . yes
C60 C56 C61 126.5(3) . . . no
C57 C56 C60 107.5(3) . . . no
Fe2 C57 C56 69.64(19) . . . yes
Fe2 C57 C71 132.9(2) . . . yes
C56 C57 C58 107.7(3) . . . no
Fe2 C57 C58 69.94(19) . . . yes
C58 C57 C71 125.4(3) . . . no
C56 C57 C71 126.2(3) . . . no
C59 C58 C81 125.3(3) . . . no
Fe2 C58 C59 73.10(19) . . . yes
Fe2 C58 C81 128.7(2) . . . yes
Fe2 C58 C57 70.43(19) . . . yes
C57 C58 C81 125.8(3) . . . no
C57 C58 C59 108.4(3) . . . no
Fe2 C59 C60 68.29(19) . . . yes
C58 C59 C60 107.6(3) . . . no
C58 C59 C91 125.8(3) . . . no
Fe2 C59 C91 135.6(2) . . . yes
Fe2 C59 C58 68.14(19) . . . yes
C60 C59 C91 126.1(3) . . . no
C59 C60 C101 125.1(3) . . . no
C56 C60 C101 125.2(3) . . . no
Fe2 C60 C56 69.58(19) . . . yes
Fe2 C60 C59 73.2(2) . . . yes
C56 C60 C59 108.5(3) . . . no
Fe2 C60 C101 133.2(2) . . . yes
C62 C61 C63 118.0(3) . . . no
C56 C61 C63 121.7(3) . . . no
C56 C61 C62 120.1(3) . . . no
C61 C62 C64 120.2(3) . . . no
C61 C63 C65 121.0(3) . . . no
C62 C64 C66 122.1(4) . . . no
C63 C65 C66 121.8(4) . . . no
C64 C66 C65 116.9(4) . . . no
C65 C66 C67 121.5(4) . . . no
C64 C66 C67 121.7(4) . . . no
C66 C67 C68 104.4(5) . . . no
C66 C67 C68B 125.9(6) . . . no
C67 C68 C69 110.3(7) . . . no
C67 C68B C69B 107.4(9) . . . no
C68 C69 C70 110.0(8) . . . no
C68B C69B C70B 111.8(12) . . . no
C57 C71 C73 119.5(3) . . . no
C72 C71 C73 117.8(3) . . . no
C57 C71 C72 122.4(3) . . . no
C71 C72 C74 120.3(4) . . . no
C71 C73 C75 120.7(4) . . . no
C72 C74 C76 122.1(4) . . . no
C73 C75 C76 121.6(4) . . . no
C75 C76 C77 121.2(4) . . . no
C74 C76 C77 121.2(5) . . . no
C74 C76 C75 117.5(4) . . . no
C76 C77 C78B 109.1(8) . . . no
C76 C77 C78 115.4(5) . . . no
C77 C78 C79 114.9(7) . . . no
C77 C78B C79B 116.3(15) . . . no
C78 C79 C80 112.8(7) . . . no
C78B C79B C80B 110.4(17) . . . no
C82 C81 C83 118.2(3) . . . no
C58 C81 C83 119.0(3) . . . no
C58 C81 C82 122.6(3) . . . no
C81 C82 C84 121.0(4) . . . no
C81 C83 C85 120.5(4) . . . no
C82 C84 C86 121.3(4) . . . no
C83 C85 C86 121.5(4) . . . no
C84 C86 C87 119.3(5) . . . no
C84 C86 C85 117.6(4) . . . no
C85 C86 C87 123.1(5) . . . no
C86 C87 C88B 104.0(9) . . . no
C86 C87 C88 120.8(8) . . . no
C87 C88 C89 100.8(12) . . . no
C87 C88B C89B 112.3(15) . . . no
C88 C89 C90 101.8(13) . . . no
C88B C89B C90B 118.0(16) . . . no
C59 C91 C92 123.3(3) . . . no
C92 C91 C93 117.9(3) . . . no
C59 C91 C93 118.4(3) . . . no
C91 C92 C94 120.0(3) . . . no
C91 C93 C95 121.0(4) . . . no
C92 C94 C96 122.1(4) . . . no
C93 C95 C96 121.7(4) . . . no
C94 C96 C95 117.4(4) . . . no
C94 C96 C97 122.1(5) . . . no
C95 C96 C97 120.5(4) . . . no
C96 C97 C98 116.6(5) . . . no
C97 C98 C99 117.4(5) . . . no
C98 C99 C100 117.8(6) . . . no
C60 C101 C103 124.7(3) . . . no
C60 C101 C102 117.5(3) . . . no
C102 C101 C103 117.9(3) . . . no
C101 C102 C104 120.3(4) . . . no
C101 C103 C105 121.3(4) . . . no
C102 C104 C106 121.9(5) . . . no
C103 C105 C106 120.8(4) . . . no
C104 C106 C107 116.6(6) . . . no
C104 C106 C105 117.8(4) . . . no
C105 C106 C107 124.6(6) . . . no
C10A C106 C104 126.1(8) . . . no
C10A C106 C105 112.4(8) . . . no
C9 C7 H7 120.00 . . . no
C106 C107 C108 110.4(7) . . . no
C6 C7 H7 120.00 . . . no
C6 C8 H8 120.00 . . . no
C10 C8 H8 120.00 . . . 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
C106 C10A H10K 105.00 . . . no
H10J C10A H10K 106.00 . . . no
C10B C10A H10K 105.00 . . . no
C106 C10A H10J 105.00 . . . no
C10B C10A H10J 105.00 . . . no
C10A C10B H10L 111.00 . . . no
C10C C10B H10L 111.00 . . . no
H10L C10B H10M 109.00 . . . no
C10C C10B H10M 111.00 . . . no
C10A C10B H10M 111.00 . . . no
C10B C10C H10O 107.00 . . . no
C10D C10C H10O 107.00 . . . no
C10B C10C H10N 107.00 . . . no
H10N C10C H10O 107.00 . . . no
C10D C10C H10N 107.00 . . . no
H10Q C10D H10R 109.00 . . . no
H10P C10D H10R 109.00 . . . no
C10C C10D H10R 110.00 . . . no
C10C C10D H10P 110.00 . . . no
C10C C10D H10Q 110.00 . . . no
H10P C10D H10Q 109.00 . . . no
C11 C12 H12A 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C13 C12 H12B 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C14 C13 H13A 109.00 . . . no
C12 C13 H13A 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C14 C13 H13B 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H14A C14 H14B 107.00 . . . no
C15 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C15 C14 H14B 109.00 . . . no
C13 C14 H14A 109.00 . . . no
H15A C15 H15C 109.00 . . . no
C14 C15 H15A 109.00 . . . no
H15A C15 H15B 109.00 . . . no
C14 C15 H15C 110.00 . . . no
H15B C15 H15C 110.00 . . . no
C14 C15 H15B 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 120.00 . . . no
C21 C19 H19 120.00 . . . no
C21 C20 H20 119.00 . . . no
C18 C20 H20 119.00 . . . no
C23 C22 H22A 110.00 . . . no
C21 C22 H22A 110.00 . . . no
C21 C22 H22B 110.00 . . . no
C23 C22 H22B 110.00 . . . no
H22A C22 H22B 108.00 . . . no
C21 C22B H22D 110.00 . . . no
H22C C22B H22D 109.00 . . . no
C23B C22B H22C 111.00 . . . no
C21 C22B H22C 111.00 . . . no
C23B C22B H22D 111.00 . . . no
C24 C23 H23B 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23A 109.00 . . . no
C24 C23 H23A 109.00 . . . no
H23A C23 H23B 108.00 . . . no
C22B C23B H23C 112.00 . . . no
H23C C23B H23D 110.00 . . . no
C22B C23B H23D 112.00 . . . no
C24B C23B H23D 112.00 . . . no
C24B C23B H23C 112.00 . . . no
C25 C24 H24B 109.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24A 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C25 C24 H24A 109.00 . . . no
H24C C24B H24D 110.00 . . . no
C25B C24B H24D 113.00 . . . no
C23B C24B H24C 113.00 . . . no
C23B C24B H24D 113.00 . . . no
C25B C24B H24C 113.00 . . . no
H25A C25 H25B 109.00 . . . no
H25B C25 H25C 110.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 110.00 . . . no
H25A C25 H25C 109.00 . . . no
H25E C25B H25F 109.00 . . . no
H25D C25B H25E 109.00 . . . no
H25D C25B H25F 109.00 . . . no
C24B C25B H25F 110.00 . . . no
C24B C25B H25E 110.00 . . . no
C24B C25B H25D 110.00 . . . no
C26 C27 H27 120.00 . . . no
C29 C27 H27 120.00 . . . no
C30 C28 H28 120.00 . . . no
C26 C28 H28 120.00 . . . no
C27 C29 H29 120.00 . . . no
C31 C29 H29 120.00 . . . no
C31 C30 H30 120.00 . . . no
C28 C30 H30 119.00 . . . no
H32A C32 H32B 108.00 . . . no
C33B C32 H32D 110.00 . . . no
H32B C32 H32D 53.00 . . . no
C33B C32 H32C 110.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 110.00 . . . no
H32A C32 H32C 53.00 . . . no
C33 C32 H32C 60.00 . . . no
C33 C32 H32D 139.00 . . . no
C33B C32 H32A 140.00 . . . no
C33B C32 H32B 60.00 . . . no
C33 C32 H32A 109.00 . . . no
H32A C32 H32D 58.00 . . . no
C31 C32 H32D 109.00 . . . no
C31 C32 H32A 110.00 . . . no
H32B C32 H32C 140.00 . . . no
H32C C32 H32D 108.00 . . . no
C33 C32 H32B 109.00 . . . no
C34B C33 H33A 105.00 . . . no
C34 C33 H33B 107.00 . . . no
C34B C33 H32C 169.00 . . . no
C34 C33 H33A 107.00 . . . no
C33B C33 H32C 101.00 . . . no
C33B C33 H33A 160.00 . . . no
C33B C33 H33B 63.00 . . . no
C34 C33 H32C 109.00 . . . no
C32 C33 H33B 107.00 . . . no
C32 C33 H33A 107.00 . . . no
C35B C33 H32C 117.00 . . . no
H33A C33 H33B 107.00 . . . no
C35B C33 H33B 83.00 . . . no
H32C C33 H33A 76.00 . . . no
H32C C33 H33B 141.00 . . . no
C34B C33B H32B 148.00 . . . no
C32 C33B H33C 110.00 . . . no
C32 C33B H33B 95.00 . . . no
C32 C33B H33D 110.00 . . . no
C33 C33B H32B 102.00 . . . no
C33 C33B H33C 141.00 . . . no
C33 C33B H33D 109.00 . . . no
C34B C33B H33C 110.00 . . . no
C34B C33B H33D 110.00 . . . no
H33C C33B H33D 108.00 . . . no
H32B C33B H33B 135.00 . . . no
H33B C33B H33C 102.00 . . . no
H33B C33B H33D 130.00 . . . no
H32B C33B H33D 85.00 . . . no
H32B C33B H33C 90.00 . . . no
C34B C34 H34B 97.00 . . . no
C33 C34 H34A 107.00 . . . no
C34B C34 H34A 144.00 . . . no
C33 C34 H34B 107.00 . . . no
C35 C34 H34B 107.00 . . . no
C35 C34 H34A 107.00 . . . no
H34A C34 H34B 106.00 . . . no
H33B C34B H34C 68.00 . . . no
C35B C34B H34D 105.00 . . . no
C33B C34B H34D 105.00 . . . no
H33B C34B H34D 151.00 . . . no
C35B C34B H33B 104.00 . . . no
C33 C34B H33B 61.00 . . . no
C35B C34B H34C 105.00 . . . no
C33 C34B H34C 125.00 . . . no
C33 C34B H34D 129.00 . . . no
C33B C34B H33B 53.00 . . . no
C34 C34B H33B 117.00 . . . no
C34 C34B H34C 175.00 . . . no
C34 C34B H34D 71.00 . . . no
C33B C34B H34C 105.00 . . . no
H34C C34B H34D 106.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35C 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C34 C35 H35A 110.00 . . . no
H35B C35 H35C 109.00 . . . no
H33A C35B H35D 154.00 . . . no
H33A C35B H35E 89.00 . . . no
C34B C35B H35E 110.00 . . . no
C34B C35B H35F 110.00 . . . no
C34B C35B H33A 80.00 . . . no
C33 C35B H35D 153.00 . . . no
C33 C35B H35E 88.00 . . . no
C34B C35B H35D 109.00 . . . no
H35E C35B H35F 109.00 . . . no
C33 C35B H35F 83.00 . . . no
H35D C35B H35F 109.00 . . . no
H35D C35B H35E 109.00 . . . no
C39 C37 H37 120.00 . . . no
C36 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 120.00 . . . no
C41 C40 H40 119.00 . . . no
C43 C42 H42B 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C43 C42 H42A 109.00 . . . no
H42A C42 H42B 108.00 . . . no
C41 C42 H42A 109.00 . . . no
H43A C43 H43B 108.00 . . . no
C42 C43 H43A 109.00 . . . no
C44 C43 H43B 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C44 C43 H43A 109.00 . . . no
C43 C44 H44A 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C45 C44 H44B 109.00 . . . no
C45 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C44 C45 H45C 109.00 . . . no
H45A C45 H45C 109.00 . . . no
C44 C45 H45A 109.00 . . . no
H45B C45 H45C 109.00 . . . no
H45A C45 H45B 110.00 . . . no
C44 C45 H45B 110.00 . . . 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 119.00 . . . no
C51 C50 H50 119.00 . . . no
C48 C50 H50 119.00 . . . no
C53 C52 H52B 109.00 . . . no
H52A C52 H52B 109.00 . . . no
C53 C52 H52A 109.00 . . . no
C51 C52 H52B 110.00 . . . no
C51 C52 H52A 109.00 . . . no
C51 C52B H52D 109.00 . . . no
C51 C52B H52C 109.00 . . . no
C53B C52B H52C 107.00 . . . no
C53B C52B H52D 107.00 . . . no
H52C C52B H52D 107.00 . . . no
H53A C53 H53B 108.00 . . . no
C52 C53 H53B 109.00 . . . no
C52 C53 H53A 109.00 . . . no
C54 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
C52B C53B H53C 109.00 . . . no
C52B C53B H53D 109.00 . . . no
H53C C53B H53D 108.00 . . . no
C54B C53B H53D 109.00 . . . no
C54B C53B H53C 109.00 . . . no
C53 C54 H54A 110.00 . . . no
H54A C54 H54B 108.00 . . . no
C53 C54 H54B 110.00 . . . no
C55 C54 H54A 110.00 . . . no
C55 C54 H54B 110.00 . . . no
C53B C54B H54D 107.00 . . . no
H54C C54B H54D 107.00 . . . no
C53B C54B H54C 107.00 . . . no
C55B C54B H54D 107.00 . . . no
C55B C54B H54C 107.00 . . . no
H55B C55 H55C 110.00 . . . no
C54 C55 H55C 109.00 . . . no
C54 C55 H55B 109.00 . . . no
H55A C55 H55C 110.00 . . . no
H55A C55 H55B 109.00 . . . no
C54 C55 H55A 110.00 . . . no
H55E C55B H55F 109.00 . . . no
H55D C55B H55F 110.00 . . . no
H55D C55B H55E 110.00 . . . no
C54B C55B H55D 110.00 . . . no
C54B C55B H55F 109.00 . . . no
C54B C55B H55E 109.00 . . . no
C64 C62 H62 120.00 . . . no
C61 C62 H62 120.00 . . . no
C61 C63 H63 120.00 . . . no
C65 C63 H63 119.00 . . . no
C66 C64 H64 119.00 . . . no
C62 C64 H64 119.00 . . . no
C63 C65 H65 119.00 . . . no
C66 C65 H65 119.00 . . . no
H32G C67 H32H 106.00 . . . no
C66 C67 H32H 106.00 . . . no
C68 C67 H32E 111.00 . . . no
C68B C67 H32H 106.00 . . . no
C68B C67 H32G 106.00 . . . no
C66 C67 H32E 111.00 . . . no
C66 C67 H32F 111.00 . . . no
C66 C67 H32G 106.00 . . . no
H32E C67 H32F 109.00 . . . no
C68 C67 H32F 111.00 . . . no
C69 C68 H68A 110.00 . . . no
C67 C68 H68A 110.00 . . . no
C67 C68 H68B 110.00 . . . no
C69 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
H68C C68B H68D 109.00 . . . no
C67 C68B H68D 110.00 . . . no
C67 C68B H68C 110.00 . . . no
C69B C68B H68C 110.00 . . . no
C69B C68B H68D 110.00 . . . no
C70 C69 H69B 110.00 . . . no
C70 C69 H69A 110.00 . . . no
H69A C69 H69B 108.00 . . . no
C68 C69 H69B 110.00 . . . no
C68 C69 H69A 110.00 . . . no
C68B C69B H69C 109.00 . . . no
H69C C69B H69D 108.00 . . . no
C70B C69B H69D 109.00 . . . no
C70B C69B H69C 109.00 . . . no
C68B C69B H69D 109.00 . . . no
H70A C70 H70C 109.00 . . . no
C69 C70 H70C 109.00 . . . no
H70B C70 H70C 109.00 . . . no
H70A C70 H70B 109.00 . . . no
C69 C70 H70A 110.00 . . . no
C69 C70 H70B 110.00 . . . no
C69B C70B H70F 110.00 . . . no
H70D C70B H70E 109.00 . . . no
C69B C70B H70D 110.00 . . . no
C69B C70B H70E 109.00 . . . no
H70E C70B H70F 109.00 . . . no
H70D C70B H70F 109.00 . . . no
C71 C72 H72 120.00 . . . no
C74 C72 H72 120.00 . . . no
C75 C73 H73 120.00 . . . no
C71 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 119.00 . . . no
C76 C77 H32J 108.00 . . . no
C78 C77 H32J 108.00 . . . no
H32I C77 H32J 107.00 . . . no
C76 C77 H32K 110.00 . . . no
C76 C77 H32L 110.00 . . . no
C76 C77 H32I 109.00 . . . no
C78B C77 H32L 110.00 . . . no
H32K C77 H32L 108.00 . . . no
C78 C77 H32I 108.00 . . . no
C78B C77 H32K 110.00 . . . no
C77 C78 H78A 109.00 . . . no
H78A C78 H78B 107.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C79 C78 H78B 109.00 . . . no
C77 C78B H78C 108.00 . . . no
C79B C78B H78C 108.00 . . . no
C79B C78B H78D 108.00 . . . no
H78C C78B H78D 107.00 . . . no
C77 C78B H78D 108.00 . . . no
C78 C79 H79A 109.00 . . . no
C80 C79 H79B 109.00 . . . no
C78 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
C80 C79 H79A 109.00 . . . no
C80B C79B H79C 110.00 . . . no
C78B C79B H79C 110.00 . . . no
H79C C79B H79D 108.00 . . . no
C80B C79B H79D 110.00 . . . no
C78B C79B H79D 110.00 . . . no
H80A C80 H80B 109.00 . . . no
C79 C80 H80B 109.00 . . . no
C79 C80 H80C 110.00 . . . no
C79 C80 H80A 110.00 . . . no
H80A C80 H80C 109.00 . . . no
H80B C80 H80C 110.00 . . . no
C79B C80B H80D 110.00 . . . no
C79B C80B H80F 109.00 . . . no
H80D C80B H80E 110.00 . . . no
H80D C80B H80F 110.00 . . . no
H80E C80B H80F 109.00 . . . no
C79B C80B H80E 109.00 . . . no
C81 C82 H82 120.00 . . . no
C84 C82 H82 119.00 . . . no
C81 C83 H83 120.00 . . . no
C85 C83 H83 120.00 . . . no
C82 C84 H84 119.00 . . . no
C86 C84 H84 119.00 . . . no
C86 C85 H85 119.00 . . . no
C83 C85 H85 119.00 . . . no
C88 C87 H512 107.00 . . . no
H511 C87 H512 107.00 . . . no
C88B C87 H513 125.00 . . . no
C88B C87 H514 100.00 . . . no
C86 C87 H512 107.00 . . . no
C86 C87 H513 109.00 . . . no
C86 C87 H514 109.00 . . . no
C88 C87 H511 107.00 . . . no
H513 C87 H514 108.00 . . . no
C86 C87 H511 107.00 . . . no
C89 C88 H88A 112.00 . . . no
C87 C88 H88A 112.00 . . . no
C87 C88 H88B 112.00 . . . no
H88A C88 H88B 109.00 . . . no
C89 C88 H88B 111.00 . . . no
C89B C88B H88D 109.00 . . . no
C89B C88B H88C 109.00 . . . no
C87 C88B H88C 109.00 . . . no
H88C C88B H88D 108.00 . . . no
C87 C88B H88D 109.00 . . . no
C90 C89 H89B 111.00 . . . no
H89A C89 H89B 109.00 . . . no
C88 C89 H89B 111.00 . . . no
C90 C89 H89A 111.00 . . . no
C88 C89 H89A 111.00 . . . no
C88B C89B H89C 108.00 . . . no
H89C C89B H89D 107.00 . . . no
C90B C89B H89D 108.00 . . . no
C90B C89B H89C 108.00 . . . no
C88B C89B H89D 108.00 . . . no
H90A C90 H90C 109.00 . . . no
C89 C90 H90A 109.00 . . . no
H90A C90 H90B 109.00 . . . no
H90B C90 H90C 110.00 . . . no
C89 C90 H90B 110.00 . . . no
C89 C90 H90C 109.00 . . . no
H90D C90B H90E 109.00 . . . no
C89B C90B H90E 109.00 . . . no
H90E C90B H90F 110.00 . . . no
C89B C90B H90F 110.00 . . . no
H90D C90B H90F 110.00 . . . no
C89B C90B H90D 109.00 . . . no
C91 C92 H92 120.00 . . . no
C94 C92 H92 120.00 . . . no
C95 C93 H93 119.00 . . . 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
C98 C97 H97A 108.00 . . . no
C96 C97 H97B 108.00 . . . no
C96 C97 H97A 108.00 . . . no
H97A C97 H97B 107.00 . . . no
C98 C97 H97B 108.00 . . . no
C97 C98 H98B 108.00 . . . no
C99 C98 H98A 108.00 . . . no
C99 C98 H98B 108.00 . . . no
C97 C98 H98A 108.00 . . . no
H98A C98 H98B 107.00 . . . no
C100 C99 H99A 108.00 . . . no
H99A C99 H99B 107.00 . . . no
C98 C99 H99A 108.00 . . . no
C100 C99 H99B 108.00 . . . no
C98 C99 H99B 108.00 . . . no
C99 C100 H10A 109.00 . . . no
C99 C100 H10B 110.00 . . . no
H10B C100 H10C 109.00 . . . no
C99 C100 H10C 109.00 . . . no
H10A C100 H10B 110.00 . . . no
H10A C100 H10C 110.00 . . . no
C101 C102 H102 120.00 . . . no
C104 C102 H102 120.00 . . . no
C101 C103 H103 119.00 . . . no
C105 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 110.00 . . . no
C108 C107 H10E 110.00 . . . no
H10D C107 H10E 108.00 . . . no
C106 C107 H10E 110.00 . . . no
C106 C107 H10D 110.00 . . . no
H10F C108 H10G 110.00 . . . no
C107 C108 H10G 112.00 . . . no
C107 C108 H10F 112.00 . . . no
C14B C14A C142 122.7(13) . . . no
C14C C14B C144 151.6(16) . . . no
C14A C14B C14C 112.5(16) . . . no
C14A C14B C144 93.7(13) . . . no
C162 C16A C163 84.9(14) . . . no
C162 C16A C164 120.5(13) . . . no
C163 C16A C164 68.0(14) . . . no
C16B C16A C162 111.5(11) . . . no
C16B C16A C163 92.9(16) . . . no
C16C C16B C164 83(2) . . . no
C16A C16B C16C 106.6(14) . . . no
C16A C16B C164 81.2(18) . . . no
Fe1 C221 O1 177.4(3) . . . yes
C21B C21A C217 107.9(18) . . . no
C21A C21B C21C 112(2) . . . no
Fe1 C222 O2 178.8(3) . . . yes
Fe2 C223 O3 176.2(3) . . . yes
Fe2 C224 O4 175.8(3) . . . yes
Fe3 C111 C116 128.2(2) . . . yes
Fe3 C111 C112 69.4(2) . . . yes
Fe3 C111 C115 72.9(2) . . . yes
C115 C111 C116 128.5(3) . . . no
C112 C111 C115 107.7(3) . . . no
C112 C111 C116 123.5(3) . . . no
Fe3 C112 C111 70.91(19) . . . yes
C111 C112 C113 107.9(3) . . . no
Fe3 C112 C113 70.18(19) . . . yes
Fe3 C112 C126 132.6(2) . . . yes
C113 C112 C126 127.9(3) . . . no
C111 C112 C126 123.4(3) . . . no
Fe3 C113 C114 70.77(19) . . . yes
Fe3 C113 C136 127.8(2) . . . yes
C112 C113 C136 126.1(3) . . . no
C114 C113 C136 125.5(3) . . . no
C112 C113 C114 108.2(3) . . . no
Fe3 C113 C112 70.69(19) . . . yes
Fe3 C114 C146 132.3(2) . . . yes
C113 C114 C115 107.8(3) . . . no
C113 C114 C146 124.7(3) . . . no
C115 C114 C146 126.4(3) . . . no
Fe3 C114 C113 69.67(19) . . . yes
Fe3 C114 C115 73.23(19) . . . yes
C142 C14A H14I 107.00 . . . no
C14B C14A H14H 107.00 . . . no
C14B C14A H14I 107.00 . . . no
C14B C14A H32M 143.00 . . . no
C142 C14A H14H 107.00 . . . no
H14H C14A H32M 71.00 . . . no
H14H C14A H14I 106.00 . . . no
H14I C14A H32M 109.00 . . . no
C14C C14B H14C 126.00 . . . no
C14A C14B H14C 121.00 . . . no
C14A C14B H14J 109.00 . . . no
C14A C14B H14K 109.00 . . . no
H14C C14B H14K 63.00 . . . no
C14C C14B H14J 109.00 . . . no
C14C C14B H14K 109.00 . . . no
C144 C14B H14J 70.00 . . . no
C144 C14B H14K 49.00 . . . no
H14J C14B H14K 108.00 . . . no
H14M C14C H14N 110.00 . . . no
C14B C14C H14L 109.00 . . . no
C14B C14C H14M 109.00 . . . no
C14B C14C H14N 109.00 . . . no
H14L C14C H14M 109.00 . . . no
H14L C14C H14N 109.00 . . . no
Fe3 C115 C111 68.77(19) . . . yes
C114 C115 C156 125.4(3) . . . no
Fe3 C115 C156 132.0(2) . . . yes
C111 C115 C114 108.2(3) . . . no
Fe3 C115 C114 68.15(19) . . . yes
C111 C115 C156 126.2(3) . . . no
C111 C116 C117 122.9(3) . . . no
C111 C116 C118 119.6(3) . . . no
C117 C116 C118 117.5(3) . . . no
C16B C16A H16H 109.00 . . . no
C16B C16A H16I 109.00 . . . no
C16B C16A H16B 122.00 . . . no
C164 C16A H16I 81.00 . . . no
H16B C16A H16H 89.00 . . . no
H16H C16A H16I 108.00 . . . no
C163 C16A H16B 57.00 . . . no
C163 C16A H16H 146.00 . . . no
C164 C16A H16B 96.00 . . . no
C162 C16A H16B 113.00 . . . no
C162 C16A H16H 109.00 . . . no
C162 C16A H16I 109.00 . . . no
C164 C16A H16H 123.00 . . . no
C16A C16B H16C 91.00 . . . no
C16A C16B H16J 110.00 . . . no
C16A C16B H16K 110.00 . . . no
C16A C16B H16D 114.00 . . . no
H16C C16B H16D 135.00 . . . no
H16C C16B H16J 111.00 . . . no
H16C C16B H16K 124.00 . . . no
H16D C16B H16J 95.00 . . . no
H16J C16B H16K 109.00 . . . no
C164 C16B H16J 158.00 . . . no
C16C C16B H16D 120.00 . . . no
C16C C16B H16J 110.00 . . . no
C16C C16B H16K 110.00 . . . no
C164 C16B H16C 87.00 . . . no
C164 C16B H16D 63.00 . . . no
C164 C16B H16K 49.00 . . . no
H16L C16C H16M 109.00 . . . no
H16L C16C H16N 109.00 . . . no
H16M C16C H16N 110.00 . . . no
H16C C16C H16N 108.00 . . . no
C16B C16C H16N 110.00 . . . no
C164 C16C H16L 112.00 . . . no
C164 C16C H16M 129.00 . . . no
C164 C16C H16N 82.00 . . . no
C16B C16C H16L 109.00 . . . no
C16B C16C H16M 109.00 . . . no
H16C C16C H16M 99.00 . . . no
H16C C16C H16L 120.00 . . . no
C116 C117 C119 120.9(4) . . . no
C116 C118 C120 121.7(3) . . . no
C179 C18B H18F 110.00 . . . no
H18D C18B H18E 109.00 . . . no
H18D C18B H18F 110.00 . . . no
C179 C18B H18E 109.00 . . . no
C179 C18B H18D 109.00 . . . no
H18D C18B H500 119.00 . . . no
H18E C18B H18F 109.00 . . . no
H18E C18B H500 128.00 . . . no
H18F C18B H500 73.00 . . . no
C117 C119 C121 121.6(4) . . . no
H19N C19B H19P 110.00 . . . no
H19N C19B H19O 109.00 . . . no
H19O C19B H19P 109.00 . . . no
C189 C19B H19P 109.00 . . . no
C189 C19B H19N 110.00 . . . no
C189 C19B H19O 109.00 . . . no
C118 C120 C121 121.1(4) . . . no
C119 C121 C120 117.2(4) . . . no
C119 C121 C122 121.8(4) . . . no
C120 C121 C122 121.0(4) . . . no
C21B C21A H21L 110.00 . . . no
C217 C21A H21M 110.00 . . . no
C217 C21A H21L 110.00 . . . no
C21B C21A H21M 110.00 . . . no
H21L C21A H21M 109.00 . . . no
C21A C21B H21N 109.00 . . . no
C21A C21B H21O 109.00 . . . no
C21C C21B H21N 109.00 . . . no
C21C C21B H21O 109.00 . . . no
H21N C21B H21O 108.00 . . . no
H21Q C21C H21R 110.00 . . . no
C21B C21C H21R 110.00 . . . no
C21B C21C H21P 109.00 . . . no
C21B C21C H21Q 109.00 . . . no
H21P C21C H21Q 109.00 . . . no
H21P C21C H21R 109.00 . . . no
C121 C122 C123 113.3(6) . . . no
C122 C123 C124 127.2(10) . . . no
C123 C124 C125 128.9(12) . . . no
C112 C126 C127 123.3(3) . . . no
C112 C126 C128 118.5(3) . . . no
C127 C126 C128 117.6(4) . . . no
C126 C127 C129 121.4(4) . . . no
C126 C128 C130 120.3(4) . . . no
C127 C129 C131 121.5(4) . . . no
C128 C130 C131 121.9(4) . . . no
C129 C131 C132 122.2(4) . . . no
C130 C131 C132 120.4(4) . . . no
C129 C131 C130 117.3(4) . . . no
C131 C132 C133 111.9(4) . . . no
C132 C133 C134 114.0(5) . . . no
C133 C134 C135 112.4(5) . . . no
C113 C136 C138 119.8(3) . . . no
C137 C136 C138 117.9(3) . . . no
C113 C136 C137 122.3(3) . . . no
C136 C137 C139 120.6(4) . . . no
C136 C138 C140 121.2(4) . . . no
C137 C139 C141 121.3(4) . . . no
C138 C140 C141 121.3(4) . . . no
C139 C141 C140 117.7(4) . . . no
C139 C141 C142 121.9(4) . . . no
C140 C141 C142 120.4(4) . . . no
C14A C142 C141 118.6(8) . . . no
C141 C142 C143 121.5(7) . . . no
C14A C142 C143 82.4(10) . . . no
C142 C143 C144 116.9(11) . . . no
C143 C144 C145 120.7(14) . . . no
C14B C144 C145 142.2(15) . . . no
C14B C144 C143 89.4(12) . . . no
C147 C146 C148 117.6(4) . . . no
C114 C146 C148 123.8(4) . . . no
C114 C146 C147 118.5(3) . . . no
C146 C147 C149 120.8(4) . . . no
C146 C148 C150 120.7(4) . . . no
C147 C149 C151 121.4(5) . . . no
C148 C150 C151 121.6(4) . . . no
C149 C151 C150 117.8(5) . . . no
C149 C151 C152 121.5(5) . . . no
C150 C151 C152 120.7(5) . . . no
C151 C152 C153 107.8(7) . . . no
C152 C153 C154 131.4(8) . . . no
C153 C154 C155 130.4(8) . . . no
C115 C156 C158 120.3(3) . . . no
C157 C156 C158 117.3(3) . . . no
C115 C156 C157 122.4(3) . . . no
C156 C157 C159 121.0(4) . . . no
C156 C158 C160 121.2(4) . . . no
C157 C159 C161 121.2(4) . . . no
C158 C160 C161 121.2(4) . . . no
C160 C161 C162 122.6(4) . . . no
C159 C161 C160 118.1(4) . . . no
C159 C161 C162 119.3(4) . . . no
C161 C162 C163 109.8(7) . . . no
C16A C162 C161 120.4(8) . . . no
C16A C163 C164 79.2(15) . . . no
C162 C163 C164 115.0(12) . . . no
C16A C163 C162 62.4(13) . . . no
C163 C164 C165 117.0(16) . . . no
C16C C164 C165 77.2(15) . . . no
C16A C164 C16B 70.2(18) . . . no
C16A C164 C16C 98.6(15) . . . no
C16B C164 C165 141(2) . . . no
C16A C164 C165 135.4(17) . . . no
C16B C164 C16C 69(2) . . . no
C16B C164 C163 98.6(19) . . . no
C16C C164 C163 125.4(16) . . . no
Fe4 C166 C171 133.7(2) . . . yes
C167 C166 C170 107.8(3) . . . no
Fe4 C166 C170 68.94(18) . . . yes
Fe4 C166 C167 68.62(18) . . . yes
C170 C166 C171 125.0(3) . . . no
C167 C166 C171 126.8(3) . . . no
Fe4 C167 C181 127.8(2) . . . yes
Fe4 C167 C168 70.57(19) . . . yes
Fe4 C167 C166 72.61(19) . . . yes
C168 C167 C181 125.4(3) . . . no
C166 C167 C168 108.2(3) . . . no
C166 C167 C181 126.1(3) . . . no
C167 C168 C169 107.7(3) . . . no
Fe4 C168 C191 132.5(2) . . . yes
C169 C168 C191 126.4(3) . . . no
C167 C168 C191 125.4(3) . . . no
Fe4 C168 C169 69.46(19) . . . yes
Fe4 C168 C167 69.73(19) . . . yes
Fe4 C169 C168 71.41(19) . . . yes
Fe4 C169 C170 70.98(19) . . . yes
C168 C169 C201 126.0(3) . . . no
Fe4 C169 C201 125.1(2) . . . yes
C168 C169 C170 108.1(3) . . . no
C170 C169 C201 125.8(3) . . . no
Fe4 C170 C169 69.22(18) . . . yes
Fe4 C170 C166 72.22(18) . . . yes
C169 C170 C211 125.3(3) . . . no
Fe4 C170 C211 134.4(2) . . . yes
C166 C170 C169 108.0(3) . . . no
C166 C170 C211 125.4(3) . . . no
C166 C171 C173 119.5(3) . . . no
C166 C171 C172 122.2(3) . . . no
C172 C171 C173 117.8(3) . . . no
C171 C172 C174 120.5(3) . . . no
C171 C173 C175 121.1(4) . . . no
C172 C174 C176 121.8(4) . . . no
C173 C175 C176 121.0(4) . . . no
C174 C176 C175 117.8(4) . . . no
C175 C176 C177 120.0(4) . . . no
C174 C176 C177 122.2(5) . . . no
C176 C177 C178 114.2(6) . . . no
C177 C178 C179 115.5(9) . . . no
C178 C179 C180 114.2(14) . . . no
C18B C179 C178 124.6(15) . . . no
C18B C179 C180 75.6(14) . . . no
C182 C181 C183 118.4(4) . . . no
C167 C181 C182 123.3(3) . . . no
C167 C181 C183 118.3(3) . . . no
C181 C182 C184 120.6(5) . . . no
C181 C183 C185 120.5(4) . . . no
C182 C184 C186 121.5(5) . . . no
C183 C185 C186 121.0(5) . . . no
C184 C186 C185 118.0(5) . . . no
C185 C186 C187 121.2(6) . . . no
C184 C186 C187 120.7(6) . . . no
C186 C187 C188 108.3(7) . . . no
C187 C188 C189 113.3(9) . . . no
C19B C189 C188 166.1(17) . . . no
C188 C189 C190 112.3(10) . . . no
C168 C191 C192 122.7(3) . . . no
C168 C191 C193 119.3(3) . . . no
C192 C191 C193 118.0(3) . . . no
C191 C192 C194 120.4(4) . . . no
C191 C193 C195 121.1(3) . . . no
C192 C194 C196 121.4(4) . . . no
C193 C195 C196 121.0(4) . . . no
C194 C196 C195 118.2(4) . . . no
C194 C196 C197 121.4(5) . . . no
C195 C196 C197 120.4(4) . . . no
C196 C197 C198 114.4(4) . . . no
C197 C198 C199 114.0(4) . . . no
C198 C199 C200 112.0(4) . . . no
C202 C201 C203 117.8(3) . . . no
C169 C201 C203 121.1(3) . . . no
C169 C201 C202 121.0(3) . . . no
C201 C202 C204 121.7(4) . . . no
C201 C203 C205 119.8(4) . . . no
C202 C204 C206 121.1(5) . . . no
C203 C205 C206 122.0(4) . . . no
C204 C206 C207 119.9(5) . . . no
C205 C206 C207 122.4(5) . . . no
C204 C206 C205 117.7(5) . . . no
C206 C207 C208 114.9(6) . . . no
C207 C208 C209 120.8(6) . . . no
C208 C209 C210 119.8(7) . . . no
C170 C211 C212 116.9(3) . . . no
C170 C211 C213 124.4(3) . . . no
C212 C211 C213 118.6(3) . . . no
C211 C212 C214 120.4(3) . . . no
C211 C213 C215 120.8(3) . . . no
C212 C214 C216 121.2(3) . . . no
C213 C215 C216 120.7(3) . . . no
C214 C216 C215 118.3(4) . . . no
C215 C216 C217 119.6(4) . . . no
C214 C216 C217 122.1(4) . . . no
C21A C217 C216 122.5(8) . . . no
C216 C217 C218 119.3(5) . . . no
C119 C117 H117 120.00 . . . no
C116 C117 H117 120.00 . . . no
C120 C118 H118 119.00 . . . no
C217 C218 C219 114.9(7) . . . no
C116 C118 H118 119.00 . . . no
C121 C119 H119 119.00 . . . no
C117 C119 H119 119.00 . . . no
C218 C219 C220 114.3(8) . . . no
C121 C120 H120 119.00 . . . no
C118 C120 H120 120.00 . . . no
C123 C122 H12V 109.00 . . . no
C121 C122 H12W 109.00 . . . no
C123 C122 H12W 109.00 . . . no
C121 C122 H12V 109.00 . . . no
H12V C122 H12W 108.00 . . . no
C124 C123 H12D 106.00 . . . no
C124 C123 H12C 106.00 . . . no
H12C C123 H12D 106.00 . . . no
C122 C123 H12D 106.00 . . . no
C122 C123 H12C 105.00 . . . no
H12E C124 H12F 106.00 . . . no
C125 C124 H12F 105.00 . . . no
C123 C124 H12E 105.00 . . . no
C123 C124 H12F 105.00 . . . no
C125 C124 H12E 105.00 . . . no
C124 C125 H12G 110.00 . . . no
H12H C125 H12I 109.00 . . . no
Fe3 C225 O5 177.9(4) . . . yes
C124 C125 H12I 110.00 . . . no
H12G C125 H12H 109.00 . . . no
C124 C125 H12H 109.00 . . . no
H12G C125 H12I 110.00 . . . no
Fe3 C226 O6 176.0(4) . . . yes
C129 C127 H127 119.00 . . . no
Fe4 C227 O7 176.8(3) . . . yes
C126 C127 H127 119.00 . . . no
Fe4 C228 O8 176.1(3) . . . yes
C126 C128 H128 120.00 . . . no
C130 C128 H128 120.00 . . . 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
C133 C132 H13C 109.00 . . . no
C131 C132 H13C 109.00 . . . no
C131 C132 H13D 109.00 . . . no
C133 C132 H13D 109.00 . . . no
H13C C132 H13D 108.00 . . . no
C132 C133 H13F 109.00 . . . no
C132 C133 H13E 109.00 . . . no
C134 C133 H13F 109.00 . . . no
H13E C133 H13F 107.00 . . . no
C134 C133 H13E 109.00 . . . no
H13G C134 H13H 108.00 . . . no
C135 C134 H13H 109.00 . . . no
C133 C134 H13G 109.00 . . . no
C133 C134 H13H 109.00 . . . no
C135 C134 H13G 109.00 . . . no
C134 C135 H13I 109.00 . . . no
C134 C135 H13J 109.00 . . . no
C134 C135 H13K 110.00 . . . no
H13I C135 H13J 109.00 . . . no
H13I C135 H13K 109.00 . . . no
H13J C135 H13K 109.00 . . . no
C136 C137 H137 120.00 . . . no
C139 C137 H137 120.00 . . . no
C136 C138 H138 119.00 . . . 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
C14A C142 H32N 119.00 . . . no
H32O C142 H32P 107.00 . . . no
C141 C142 H32P 107.00 . . . no
C143 C142 H32M 107.00 . . . no
C14A C142 H32O 108.00 . . . no
C14A C142 H32P 108.00 . . . no
C141 C142 H32M 107.00 . . . no
C141 C142 H32N 107.00 . . . no
C141 C142 H32O 108.00 . . . no
H32N C142 H32P 94.00 . . . no
C143 C142 H32N 107.00 . . . no
C143 C142 H32O 117.00 . . . no
H32M C142 H32N 107.00 . . . no
H32M C142 H32O 93.00 . . . no
H32M C142 H32P 132.00 . . . no
C142 C143 H14O 108.00 . . . no
C142 C143 H14P 108.00 . . . no
C144 C143 H14O 108.00 . . . no
C144 C143 H14P 108.00 . . . no
C144 C143 H32P 129.00 . . . no
H14O C143 H14P 107.00 . . . no
H14O C143 H32P 122.00 . . . no
H14P C143 H32P 67.00 . . . no
C143 C144 H14K 115.00 . . . no
C145 C144 H14C 107.00 . . . no
C145 C144 H14K 124.00 . . . no
H14C C144 H14D 107.00 . . . no
H14C C144 H14K 56.00 . . . no
H14D C144 H14K 51.00 . . . no
C143 C144 H14D 107.00 . . . no
C14B C144 H14D 82.00 . . . no
C145 C144 H14D 107.00 . . . no
C143 C144 H14C 107.00 . . . no
C144 C145 H14F 109.00 . . . no
C144 C145 H14E 109.00 . . . no
H14E C145 H14F 109.00 . . . no
H14E C145 H14G 109.00 . . . no
C144 C145 H14G 110.00 . . . no
H14F C145 H14G 110.00 . . . no
C149 C147 H147 120.00 . . . no
C146 C147 H147 120.00 . . . no
C146 C148 H148 120.00 . . . no
C150 C148 H148 120.00 . . . no
C147 C149 H149 119.00 . . . no
C151 C149 H149 119.00 . . . no
C148 C150 H150 119.00 . . . no
C151 C150 H150 119.00 . . . no
C151 C152 H15K 110.00 . . . no
C151 C152 H15L 110.00 . . . no
C153 C152 H15K 110.00 . . . no
C153 C152 H15L 110.00 . . . no
H15K C152 H15L 109.00 . . . no
C154 C153 H15M 104.00 . . . no
C154 C153 H15N 104.00 . . . no
C152 C153 H15M 104.00 . . . no
C152 C153 H15N 104.00 . . . no
H15M C153 H15N 106.00 . . . no
C153 C154 H15E 105.00 . . . no
C153 C154 H15F 105.00 . . . no
H15E C154 H15F 106.00 . . . no
C155 C154 H15E 105.00 . . . no
C155 C154 H15F 105.00 . . . no
C154 C155 H15G 109.00 . . . no
C154 C155 H15H 109.00 . . . no
C154 C155 H15I 109.00 . . . no
H15G C155 H15H 110.00 . . . no
H15H C155 H15I 109.00 . . . no
H15G C155 H15I 110.00 . . . no
C156 C157 H157 120.00 . . . no
C159 C157 H157 119.00 . . . no
C156 C158 H158 119.00 . . . no
C160 C158 H158 119.00 . . . no
C157 C159 H159 119.00 . . . no
C161 C159 H159 119.00 . . . no
C161 C160 H160 119.00 . . . no
C158 C160 H160 119.00 . . . no
C16A C162 H32R 77.00 . . . no
C163 C162 H32Q 110.00 . . . no
C16A C162 H32S 107.00 . . . no
C16A C162 H32T 108.00 . . . no
C161 C162 H32Q 110.00 . . . no
C161 C162 H32R 110.00 . . . no
C161 C162 H32S 107.00 . . . no
C161 C162 H32T 107.00 . . . no
C16A C162 H32Q 124.00 . . . no
H32R C162 H32T 133.00 . . . no
H32S C162 H32T 107.00 . . . no
C163 C162 H32S 136.00 . . . no
C163 C162 H32T 83.00 . . . no
H32Q C162 H32R 108.00 . . . no
H32Q C162 H32S 78.00 . . . no
C163 C162 H32R 110.00 . . . no
C162 C163 H16I 119.00 . . . no
C16A C163 H16A 170.00 . . . no
C16A C163 H16B 74.00 . . . no
C16A C163 H16I 80.00 . . . no
C162 C163 H16A 108.00 . . . no
C162 C163 H16B 109.00 . . . no
C164 C163 H16I 101.00 . . . no
C164 C163 H16A 108.00 . . . no
C164 C163 H16B 109.00 . . . no
H16A C163 H16B 108.00 . . . no
H16A C163 H16I 104.00 . . . no
C16A C164 H16K 120.00 . . . no
C16A C164 H16D 113.00 . . . no
C163 C164 H16C 108.00 . . . no
C16B C164 H16D 73.00 . . . no
C16B C164 H16K 80.00 . . . no
C16C C164 H16D 117.00 . . . no
C16C C164 H16K 118.00 . . . no
C16A C164 H16C 76.00 . . . no
H16C C164 H16D 107.00 . . . no
H16C C164 H16K 112.00 . . . no
C163 C164 H16D 108.00 . . . no
C163 C164 H16K 111.00 . . . no
C165 C164 H16C 108.00 . . . no
C165 C164 H16D 108.00 . . . no
C165 C164 H16K 100.00 . . . no
H16E C165 H16G 109.00 . . . no
H16E C165 H16N 88.00 . . . no
C164 C165 H16E 110.00 . . . no
C164 C165 H16F 110.00 . . . no
C164 C165 H16G 109.00 . . . no
C164 C165 H16N 75.00 . . . no
H16E C165 H16F 109.00 . . . no
H16F C165 H16G 109.00 . . . no
H16F C165 H16N 50.00 . . . no
H16G C165 H16N 158.00 . . . no
C174 C172 H172 120.00 . . . no
C171 C172 H172 120.00 . . . no
C171 C173 H173 119.00 . . . no
C175 C173 H173 119.00 . . . no
C172 C174 H174 119.00 . . . no
C176 C174 H174 119.00 . . . no
C173 C175 H175 120.00 . . . no
C176 C175 H175 120.00 . . . no
C176 C177 H17A 109.00 . . . no
C176 C177 H17B 109.00 . . . no
C178 C177 H17A 109.00 . . . no
C178 C177 H17B 109.00 . . . no
H17A C177 H17B 108.00 . . . no
C177 C178 H17C 108.00 . . . no
C179 C178 H17C 108.00 . . . no
C179 C178 H17D 108.00 . . . no
C177 C178 H17D 108.00 . . . no
H17C C178 H17D 107.00 . . . no
C18B C179 H502 106.00 . . . no
C18B C179 H503 106.00 . . . no
C180 C179 H500 109.00 . . . no
C180 C179 H501 109.00 . . . no
C180 C179 H502 128.00 . . . no
C178 C179 H500 109.00 . . . no
C178 C179 H501 109.00 . . . no
C178 C179 H502 107.00 . . . no
C178 C179 H503 106.00 . . . no
C18B C179 H501 119.00 . . . no
H502 C179 H503 107.00 . . . no
H500 C179 H502 86.00 . . . no
H500 C179 H501 108.00 . . . no
H501 C179 H503 83.00 . . . no
H500 C179 H503 138.00 . . . no
C179 C180 H18B 109.00 . . . no
H18B C180 H503 75.00 . . . no
C179 C180 H18C 109.00 . . . no
H18A C180 H18B 110.00 . . . no
H18A C180 H18C 109.00 . . . no
H18A C180 H503 112.00 . . . no
H18B C180 H18C 110.00 . . . no
C179 C180 H18A 109.00 . . . no
H18C C180 H503 133.00 . . . no
C184 C182 H182 120.00 . . . no
C181 C182 H182 120.00 . . . no
C185 C183 H183 120.00 . . . no
C181 C183 H183 120.00 . . . no
C186 C184 H184 119.00 . . . no
C182 C184 H184 119.00 . . . no
C183 C185 H185 120.00 . . . no
C186 C185 H185 119.00 . . . no
H18G C187 H18H 108.00 . . . no
C186 C187 H18H 110.00 . . . no
C188 C187 H18H 110.00 . . . no
C186 C187 H18G 110.00 . . . no
C188 C187 H18G 110.00 . . . no
C187 C188 H18I 109.00 . . . no
H18I C188 H18J 108.00 . . . no
C187 C188 H18J 109.00 . . . no
C189 C188 H18I 109.00 . . . no
C189 C188 H18J 109.00 . . . no
C190 C189 H32U 109.00 . . . no
C190 C189 H32V 109.00 . . . no
H32U C189 H32V 108.00 . . . no
C188 C189 H32X 95.00 . . . no
C188 C189 H32U 109.00 . . . no
C188 C189 H32V 109.00 . . . no
C188 C189 H32W 94.00 . . . no
C19B C189 H32W 95.00 . . . no
C19B C189 H32X 93.00 . . . no
H32W C189 H32X 103.00 . . . no
C189 C190 H19K 109.00 . . . no
C189 C190 H19L 109.00 . . . no
C189 C190 H19M 109.00 . . . no
H19K C190 H19L 109.00 . . . no
H19L C190 H19M 110.00 . . . no
H19K C190 H19M 110.00 . . . no
C191 C192 H192 120.00 . . . no
C194 C192 H192 120.00 . . . no
C195 C193 H193 119.00 . . . no
C191 C193 H193 119.00 . . . no
C196 C194 H194 119.00 . . . no
C192 C194 H194 119.00 . . . no
C193 C195 H195 120.00 . . . no
C196 C195 H195 119.00 . . . no
H19A C197 H19B 108.00 . . . no
C196 C197 H19A 109.00 . . . no
C196 C197 H19B 109.00 . . . no
C198 C197 H19A 109.00 . . . no
C198 C197 H19B 109.00 . . . no
C197 C198 H19D 109.00 . . . no
C199 C198 H19C 109.00 . . . no
C197 C198 H19C 109.00 . . . no
H19C C198 H19D 108.00 . . . no
C199 C198 H19D 109.00 . . . no
C200 C199 H19F 109.00 . . . no
C200 C199 H19E 109.00 . . . no
C198 C199 H19E 109.00 . . . no
C198 C199 H19F 109.00 . . . no
H19E C199 H19F 108.00 . . . no
C199 C200 H20A 109.00 . . . no
C199 C200 H20B 109.00 . . . no
C199 C200 H20C 110.00 . . . no
H20A C200 H20B 109.00 . . . no
H20A C200 H20C 109.00 . . . no
H20B C200 H20C 110.00 . . . no
C201 C202 H202 119.00 . . . no
C204 C202 H202 119.00 . . . no
C201 C203 H203 120.00 . . . no
C205 C203 H203 120.00 . . . no
C202 C204 H204 119.00 . . . no
C206 C204 H204 119.00 . . . no
C206 C205 H205 119.00 . . . no
C203 C205 H205 119.00 . . . no
C206 C207 H20E 109.00 . . . no
C208 C207 H20D 109.00 . . . no
C206 C207 H20D 108.00 . . . no
H20D C207 H20E 108.00 . . . no
C208 C207 H20E 109.00 . . . no
C207 C208 H20G 107.00 . . . no
C207 C208 H20F 107.00 . . . no
C209 C208 H20F 107.00 . . . no
C209 C208 H20G 107.00 . . . no
H20F C208 H20G 107.00 . . . no
H20H C209 H20I 107.00 . . . no
C210 C209 H20I 107.00 . . . no
C210 C209 H20H 107.00 . . . no
C208 C209 H20H 107.00 . . . no
C208 C209 H20I 107.00 . . . no
C209 C210 H21B 109.00 . . . no
C209 C210 H21A 109.00 . . . no
C209 C210 H21C 109.00 . . . no
H21A C210 H21B 109.00 . . . no
H21A C210 H21C 110.00 . . . no
H21B C210 H21C 110.00 . . . no
C211 C212 H212 120.00 . . . no
C214 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
C216 C217 H506 107.00 . . . no
C216 C217 H505 108.00 . . . no
C21A C217 H507 107.00 . . . no
H506 C217 H507 107.00 . . . no
C216 C217 H507 107.00 . . . no
C218 C217 H504 108.00 . . . no
C218 C217 H505 107.00 . . . no
H504 C217 H505 107.00 . . . no
C21A C217 H506 107.00 . . . no
C216 C217 H504 107.00 . . . no
C217 C218 H21E 109.00 . . . no
C219 C218 H21D 109.00 . . . no
C217 C218 H21D 108.00 . . . no
H21D C218 H21E 108.00 . . . no
C219 C218 H21E 109.00 . . . no
C220 C219 H21G 109.00 . . . no
C220 C219 H21F 109.00 . . . no
C218 C219 H21F 109.00 . . . no
C218 C219 H21G 109.00 . . . no
H21F C219 H21G 108.00 . . . no
C219 C220 H22E 110.00 . . . no
C219 C220 H22F 110.00 . . . no
C219 C220 H22G 109.00 . . . no
H22E C220 H22F 109.00 . . . no
H22E C220 H22G 109.00 . . . no
H22F C220 H22G 109.00 . . . no
C110 C109 H10H 110.00 . . . no
C110 C109 H10I 110.00 . . . no
H10H C109 H10I 108.00 . . . no
C109 C110 H11A 109.00 . . . no
C109 C110 H11B 109.00 . . . no
C109 C110 H11C 109.00 . . . no
H11A C110 H11B 110.00 . . . no
H11A C110 H11C 109.00 . . . no
H11B C110 H11C 110.00 . . . no
N1 C231 C232 172.7(15) . . . yes
C231 C232 H23E 109.00 . . . no
C231 C232 H23F 109.00 . . . no
C231 C232 H23G 109.00 . . . no
H23E C232 H23F 109.00 . . . no
H23E C232 H23G 110.00 . . . no
H23F C232 H23G 110.00 . . . no
Cl1 C229 Cl2 110.6(3) . . . yes
Cl1 C229 H22X 110.00 . . . no
Cl1 C229 H22Y 109.00 . . . no
Cl2 C229 H22X 110.00 . . . no
Cl2 C229 H22Y 110.00 . . . no
H22X C229 H22Y 108.00 . . . no
Cl3 C230 Cl4 111.7(4) . . . yes
Cl3 C230 H23X 109.00 . . . no
Cl3 C230 H23Y 109.00 . . . no
Cl4 C230 H23X 109.00 . . . no
Cl4 C230 H23Y 109.00 . . . no
H23X C230 H23Y 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
C1 Fe1 P1 S1 -151.05(10) . . . . no
C2 Fe1 P1 S1 172.11(10) . . . . no
C3 Fe1 P1 S1 161.19(15) . . . . no
C4 Fe1 P1 S1 -126.1(2) . . . . no
C5 Fe1 P1 S1 -119.41(11) . . . . no
C221 Fe1 P1 S1 67.09(12) . . . . no
C222 Fe1 P1 S1 -25.18(13) . . . . no
C1 Fe1 P1 P2 102.05(10) . . . . no
C2 Fe1 P1 P2 65.21(10) . . . . no
C3 Fe1 P1 P2 54.30(16) . . . . no
C4 Fe1 P1 P2 127.0(2) . . . . no
C5 Fe1 P1 P2 133.69(10) . . . . no
C221 Fe1 P1 P2 -39.80(12) . . . . no
C222 Fe1 P1 P2 -132.08(13) . . . . no
C4 Fe1 C5 C46 -115.2(4) . . . . no
C221 Fe1 C5 C46 -127.2(4) . . . . no
C222 Fe1 C5 C46 -20.5(3) . . . . no
P1 Fe1 C1 C2 -110.58(17) . . . . no
C3 Fe1 C1 C2 38.73(19) . . . . no
C4 Fe1 C1 C2 81.9(2) . . . . no
C5 Fe1 C1 C2 120.5(3) . . . . no
C221 Fe1 C1 C2 -22.0(3) . . . . no
C222 Fe1 C1 C2 161.4(2) . . . . no
P1 Fe1 C1 C5 128.96(17) . . . . no
C2 Fe1 C1 C5 -120.5(3) . . . . no
C3 Fe1 C1 C5 -81.7(2) . . . . no
P1 Fe1 C2 C1 73.62(18) . . . . no
C3 Fe1 C2 C1 -117.1(3) . . . . no
P1 Fe1 C4 C3 -108.3(2) . . . . no
C1 Fe1 C4 C3 -80.6(2) . . . . no
C2 Fe1 C4 C3 -37.91(18) . . . . no
C5 Fe1 C4 C3 -117.9(3) . . . . no
C221 Fe1 C4 C3 56.8(2) . . . . no
C222 Fe1 C4 C3 152.8(2) . . . . no
P1 Fe1 C4 C5 9.6(3) . . . . no
C1 Fe1 C4 C5 37.36(18) . . . . no
C2 Fe1 C4 C5 80.0(2) . . . . no
C3 Fe1 C4 C5 117.9(3) . . . . no
C221 Fe1 C4 C5 174.7(2) . . . . no
C222 Fe1 C4 C5 -89.3(2) . . . . no
P1 Fe1 C4 C36 129.6(3) . . . . no
C1 Fe1 C4 C36 157.3(4) . . . . no
C2 Fe1 C4 C36 -160.0(4) . . . . no
C3 Fe1 C4 C36 -122.1(4) . . . . no
C5 Fe1 C4 C36 120.0(4) . . . . no
C221 Fe1 C4 C36 -65.3(4) . . . . no
C222 Fe1 C4 C36 30.7(3) . . . . no
C3 Fe1 C1 C6 158.9(3) . . . . no
C4 Fe1 C1 C6 -157.9(3) . . . . no
C5 Fe1 C1 C6 -119.3(4) . . . . no
C221 Fe1 C1 C6 98.3(3) . . . . no
C222 Fe1 C1 C6 -78.4(3) . . . . no
P1 Fe1 C5 C4 -175.16(16) . . . . no
C1 Fe1 C5 C4 -117.6(3) . . . . no
C2 Fe1 C5 C4 -81.3(2) . . . . no
C3 Fe1 C5 C4 -37.57(18) . . . . no
C221 Fe1 C5 C4 -12.0(5) . . . . no
C4 Fe1 C1 C5 -38.58(18) . . . . no
C221 Fe1 C1 C5 -142.4(2) . . . . no
C222 Fe1 C1 C5 41.0(3) . . . . no
P1 Fe1 C1 C6 9.6(3) . . . . no
C2 Fe1 C1 C6 120.2(4) . . . . no
C222 Fe1 C3 C26 83.4(4) . . . . no
C221 Fe1 C2 C1 166.2(2) . . . . no
C222 Fe1 C2 C1 -47.8(5) . . . . no
P1 Fe1 C2 C3 -169.29(17) . . . . no
C1 Fe1 C2 C3 117.1(3) . . . . no
C4 Fe1 C2 C3 37.32(19) . . . . no
C5 Fe1 C2 C3 81.0(2) . . . . no
C221 Fe1 C2 C3 -76.7(2) . . . . no
C222 Fe1 C2 C3 69.3(5) . . . . no
P1 Fe1 C2 C16 -50.3(3) . . . . no
C222 Fe1 C5 C4 94.7(2) . . . . no
P1 Fe1 C5 C46 69.7(3) . . . . no
C1 Fe1 C5 C46 127.3(4) . . . . no
C2 Fe1 C5 C46 163.6(3) . . . . no
C3 Fe1 C5 C46 -152.8(3) . . . . no
C5 Fe1 C2 C1 -36.05(18) . . . . no
C221 Fe1 C3 C26 -12.3(3) . . . . no
C4 Fe1 C3 C2 -118.4(3) . . . . no
C5 Fe1 C3 C2 -80.2(2) . . . . no
C221 Fe1 C3 C2 109.6(2) . . . . no
C222 Fe1 C3 C2 -154.8(2) . . . . no
P1 Fe1 C3 C4 135.24(18) . . . . no
C1 Fe1 C3 C4 80.6(2) . . . . no
C2 Fe1 C3 C4 118.4(3) . . . . no
C5 Fe1 C3 C4 38.21(19) . . . . no
C1 Fe1 C2 C16 -124.0(4) . . . . no
C3 Fe1 C2 C16 119.0(4) . . . . no
C4 Fe1 C2 C16 156.3(3) . . . . no
C5 Fe1 C2 C16 -160.0(3) . . . . no
C4 Fe1 C2 C1 -79.8(2) . . . . no
C222 Fe1 C2 C16 -171.8(4) . . . . no
C1 Fe1 C3 C2 -37.81(18) . . . . no
C221 Fe1 C5 C1 105.6(4) . . . . no
C221 Fe1 C3 C4 -132.1(2) . . . . no
C222 Fe1 C3 C4 -36.4(3) . . . . no
P1 Fe1 C5 C1 -57.60(19) . . . . no
C2 Fe1 C5 C1 36.30(18) . . . . no
C3 Fe1 C5 C1 79.99(19) . . . . no
C4 Fe1 C5 C1 117.6(3) . . . . no
C5 Fe1 C3 C26 158.0(3) . . . . no
C1 Fe1 C3 C26 -159.6(3) . . . . no
C222 Fe1 C5 C1 -147.8(2) . . . . no
P1 Fe1 C3 C26 -105.0(3) . . . . no
C4 Fe1 C3 C26 119.8(4) . . . . no
C221 Fe1 C2 C16 42.2(3) . . . . no
P1 Fe1 C3 C2 16.8(3) . . . . no
C2 Fe1 C3 C26 -121.8(4) . . . . no
C60 Fe2 C56 C57 117.4(3) . . . . no
C58 Fe2 C56 C60 -79.8(2) . . . . no
C57 Fe2 C56 C60 -117.4(3) . . . . no
C59 Fe2 C56 C60 -37.24(19) . . . . no
P3 Fe2 C58 C57 177.62(17) . . . . no
C59 Fe2 P3 S3 95.30(10) . . . . no
P3 Fe2 C56 C60 4.2(3) . . . . no
C60 Fe2 C58 C57 -81.3(2) . . . . no
C223 Fe2 C56 C57 -47.1(3) . . . . no
C57 Fe2 C56 C61 121.1(4) . . . . no
C56 Fe2 P3 S3 58.21(19) . . . . no
C57 Fe2 P3 S3 132.64(17) . . . . no
C56 Fe2 C58 C57 -37.40(19) . . . . no
C59 Fe2 C58 C57 -117.3(3) . . . . no
C224 Fe2 C56 C57 -141.4(2) . . . . no
P3 Fe2 C56 C57 121.6(2) . . . . no
C58 Fe2 P3 S3 129.93(11) . . . . no
C223 Fe2 C59 C58 30.8(3) . . . . no
C224 Fe2 C59 C58 -150.1(2) . . . . no
C60 Fe2 P3 S3 61.01(11) . . . . no
C223 Fe2 P3 S3 -131.23(13) . . . . no
C223 Fe2 C56 C60 -164.6(2) . . . . no
C224 Fe2 C56 C60 101.2(2) . . . . no
P3 Fe2 C56 C61 -117.3(3) . . . . no
C59 Fe2 C57 C56 -81.0(2) . . . . no
C60 Fe2 C57 C56 -38.55(19) . . . . no
C223 Fe2 C57 C56 141.9(2) . . . . no
C224 Fe2 C57 C56 47.3(3) . . . . no
C59 Fe2 C56 C57 80.2(2) . . . . no
C58 Fe2 C56 C57 37.59(19) . . . . no
C224 Fe2 C60 C101 36.6(3) . . . . no
C224 Fe2 C59 C91 90.6(4) . . . . no
C57 Fe2 C60 C56 38.05(19) . . . . no
C58 Fe2 C60 C56 81.6(2) . . . . no
C59 Fe2 C60 C56 117.8(3) . . . . no
C223 Fe2 C60 C56 39.3(5) . . . . no
C224 Fe2 P3 S3 -38.99(13) . . . . no
P3 Fe2 C57 C56 -122.9(2) . . . . no
C58 Fe2 C57 C56 -118.8(3) . . . . no
C59 Fe2 P3 P2 -157.69(10) . . . . no
C60 Fe2 P3 P2 168.03(10) . . . . no
C223 Fe2 P3 P2 -24.22(13) . . . . no
P3 Fe2 C59 C58 119.39(18) . . . . no
P3 Fe2 C60 C56 -177.58(17) . . . . no
C223 Fe2 C58 C57 84.8(2) . . . . no
C224 Fe2 C58 C57 -34.6(5) . . . . no
C60 Fe2 C59 C58 -120.7(3) . . . . no
C59 Fe2 C60 C101 -122.6(4) . . . . no
C224 Fe2 C57 C71 -73.8(4) . . . . no
C60 Fe2 C58 C81 158.0(3) . . . . no
C224 Fe2 P3 P2 68.02(13) . . . . no
C224 Fe2 C60 C56 -83.0(2) . . . . no
C56 Fe2 P3 P2 165.22(17) . . . . no
C57 Fe2 P3 P2 -120.35(17) . . . . no
C58 Fe2 P3 P2 -123.06(10) . . . . no
C224 Fe2 C59 C60 -29.4(3) . . . . no
P3 Fe2 C59 C91 0.0(3) . . . . no
C223 Fe2 C60 C59 -78.5(5) . . . . no
C223 Fe2 C58 C81 -35.9(3) . . . . no
C224 Fe2 C58 C81 -155.4(4) . . . . no
C223 Fe2 C60 C101 158.9(4) . . . . no
C223 Fe2 C59 C91 -88.6(4) . . . . no
C223 Fe2 C57 C71 20.9(4) . . . . no
C59 Fe2 C58 C81 122.0(4) . . . . no
C223 Fe2 C57 C58 -99.3(2) . . . . no
C56 Fe2 C59 C91 158.5(4) . . . . no
P3 Fe2 C57 C58 -4.1(3) . . . . no
P3 Fe2 C60 C59 64.60(19) . . . . no
C56 Fe2 C60 C59 -117.8(3) . . . . no
C57 Fe2 C60 C59 -79.8(2) . . . . no
C58 Fe2 C60 C59 -36.19(19) . . . . no
P3 Fe2 C58 C59 -65.12(19) . . . . no
C224 Fe2 C57 C58 166.0(2) . . . . no
C57 Fe2 C59 C91 -158.0(4) . . . . no
C56 Fe2 C59 C58 -82.1(2) . . . . no
C57 Fe2 C59 C58 -38.60(19) . . . . no
C58 Fe2 C60 C101 -158.8(4) . . . . no
C57 Fe2 C58 C81 -120.7(4) . . . . no
C56 Fe2 C58 C81 -158.1(3) . . . . no
C56 Fe2 C58 C59 79.9(2) . . . . no
C224 Fe2 C60 C59 159.2(2) . . . . no
P3 Fe2 C60 C101 -58.0(3) . . . . no
C56 Fe2 C57 C58 118.8(3) . . . . no
C59 Fe2 C57 C58 37.77(19) . . . . no
C60 Fe2 C57 C58 80.2(2) . . . . no
C59 Fe2 C57 C71 158.0(4) . . . . no
C223 Fe2 C59 C60 151.5(2) . . . . no
C57 Fe2 C58 C59 117.3(3) . . . . no
P3 Fe2 C57 C71 116.1(3) . . . . no
C58 Fe2 C59 C91 -119.4(4) . . . . no
C60 Fe2 C59 C91 119.9(4) . . . . no
C60 Fe2 C57 C71 -159.6(4) . . . . no
C224 Fe2 C58 C59 82.6(5) . . . . no
P3 Fe2 C58 C81 56.9(3) . . . . no
C58 Fe2 C59 C60 120.7(3) . . . . no
C60 Fe2 C56 C61 -121.5(4) . . . . no
C56 Fe2 C57 C71 -121.0(4) . . . . no
C58 Fe2 C56 C61 158.7(3) . . . . no
C59 Fe2 C56 C61 -158.7(3) . . . . no
C223 Fe2 C56 C61 74.0(3) . . . . no
C57 Fe2 C59 C60 82.1(2) . . . . no
C224 Fe2 C56 C61 -20.3(3) . . . . no
C57 Fe2 C60 C101 157.6(4) . . . . no
C60 Fe2 C58 C59 36.00(19) . . . . no
C56 Fe2 C60 C101 119.6(4) . . . . no
C223 Fe2 C58 C59 -157.9(2) . . . . no
C58 Fe2 C57 C71 120.2(4) . . . . no
C56 Fe2 C59 C60 38.56(19) . . . . no
P3 Fe2 C59 C60 -119.93(18) . . . . no
C113 Fe3 C112 C126 123.7(4) . . . . no
C225 Fe3 C115 C156 86.3(4) . . . . no
C225 Fe3 C115 C111 -33.9(3) . . . . no
C112 Fe3 C111 C115 -117.0(3) . . . . no
C115 Fe3 C112 C111 -37.55(19) . . . . no
C226 Fe3 C114 C146 -37.4(4) . . . . no
C115 Fe3 C112 C126 -155.8(4) . . . . no
P5 Fe3 C111 C115 62.76(19) . . . . no
C113 Fe3 P5 S4 -179.82(18) . . . . no
C114 Fe3 C113 C136 120.5(4) . . . . no
C114 Fe3 C115 C111 121.2(3) . . . . no
C226 Fe3 C111 C112 29.8(5) . . . . no
C115 Fe3 C113 C136 158.4(4) . . . . no
C225 Fe3 C112 C126 -19.7(4) . . . . no
C226 Fe3 C112 C126 74.3(4) . . . . no
C226 Fe3 C115 C156 -92.4(4) . . . . no
C112 Fe3 C113 C136 -121.3(4) . . . . no
C114 Fe3 P5 S4 177.11(11) . . . . no
C225 Fe3 C111 C112 -87.1(2) . . . . no
C115 Fe3 C111 C112 117.0(3) . . . . no
C226 Fe3 P5 S4 -82.07(15) . . . . no
C225 Fe3 C112 C111 98.5(2) . . . . no
P5 Fe3 C112 C111 -0.4(3) . . . . no
C114 Fe3 C112 C126 161.6(4) . . . . no
C114 Fe3 C111 C115 -35.91(19) . . . . no
C115 Fe3 P5 S4 142.28(10) . . . . no
C225 Fe3 P5 S4 8.51(16) . . . . no
C226 Fe3 C113 C136 17.7(3) . . . . no
C113 Fe3 C111 C112 37.6(2) . . . . no
C113 Fe3 C115 C111 82.3(2) . . . . no
C112 Fe3 P5 S4 109.03(18) . . . . no
P5 Fe3 C113 C136 115.8(3) . . . . no
C115 Fe3 C114 C146 124.3(4) . . . . no
C225 Fe3 C111 C115 155.9(2) . . . . no
P5 Fe3 C114 C113 177.15(18) . . . . no
C111 Fe3 C112 C126 -118.2(4) . . . . no
C226 Fe3 C111 C115 -87.3(5) . . . . no
C226 Fe3 C112 C111 -167.5(2) . . . . no
C111 Fe3 P5 S4 108.80(11) . . . . no
C111 Fe3 C113 C136 -159.4(4) . . . . no
C113 Fe3 C114 C146 -118.9(4) . . . . no
C225 Fe3 C113 C136 -74.5(4) . . . . no
C114 Fe3 C111 C112 81.1(2) . . . . no
P5 Fe3 C111 C112 179.79(17) . . . . no
C225 Fe3 C113 C114 165.1(3) . . . . no
C226 Fe3 C113 C114 -102.7(2) . . . . no
C111 Fe3 C114 C146 159.9(4) . . . . no
C112 Fe3 C114 C146 -156.4(4) . . . . no
C114 Fe3 C115 C156 -118.7(4) . . . . no
C113 Fe3 C115 C156 -157.5(4) . . . . no
P5 Fe3 C112 C126 -118.6(3) . . . . no
C112 Fe3 C113 C114 118.3(3) . . . . no
P5 Fe3 C111 C116 -63.2(3) . . . . no
C111 Fe3 P5 P6 -143.06(10) . . . . no
C113 Fe3 C112 C111 -118.1(3) . . . . no
C112 Fe3 C115 C156 159.1(4) . . . . no
P5 Fe3 C115 C111 -121.29(19) . . . . no
C114 Fe3 C112 C111 -80.2(2) . . . . no
C112 Fe3 C115 C111 38.9(2) . . . . no
C226 Fe3 C114 C115 -161.7(2) . . . . no
P5 Fe3 C114 C146 58.3(3) . . . . no
P5 Fe3 C115 C156 -1.1(3) . . . . no
C111 Fe3 C115 C156 120.2(4) . . . . no
C225 Fe3 C112 C113 -143.4(2) . . . . no
C226 Fe3 C112 C113 -49.4(3) . . . . no
C115 Fe3 C113 C114 37.9(2) . . . . no
C226 Fe3 C111 C116 146.8(4) . . . . no
C111 Fe3 C113 C114 80.2(2) . . . . no
C112 Fe3 C111 C116 117.0(4) . . . . no
C226 Fe3 C115 C111 147.4(2) . . . . no
C113 Fe3 C111 C115 -79.5(2) . . . . no
C111 Fe3 C114 C115 35.6(2) . . . . no
C112 Fe3 C114 C115 79.3(2) . . . . no
C226 Fe3 P5 P6 26.08(14) . . . . no
C225 Fe3 C115 C114 -155.0(2) . . . . no
C226 Fe3 C115 C114 26.3(3) . . . . no
C114 Fe3 C112 C113 37.9(2) . . . . no
C115 Fe3 C112 C113 80.5(2) . . . . no
C115 Fe3 P5 P6 -109.57(10) . . . . no
C225 Fe3 P5 P6 116.66(16) . . . . no
C225 Fe3 C111 C116 29.9(3) . . . . no
C113 Fe3 C114 C115 116.8(3) . . . . no
P5 Fe3 C113 C114 -4.7(3) . . . . no
P5 Fe3 C113 C112 -122.9(2) . . . . no
C111 Fe3 C113 C112 -38.1(2) . . . . no
P5 Fe3 C115 C114 117.57(19) . . . . no
C111 Fe3 C115 C114 -121.2(3) . . . . no
C112 Fe3 C115 C114 -82.2(2) . . . . no
C115 Fe3 C114 C113 -116.8(3) . . . . no
P5 Fe3 C112 C113 117.7(2) . . . . no
C111 Fe3 C112 C113 118.1(3) . . . . no
C113 Fe3 P5 P6 -71.67(18) . . . . no
C114 Fe3 P5 P6 -74.75(11) . . . . no
C114 Fe3 C111 C116 -161.9(4) . . . . no
C115 Fe3 C111 C116 -126.0(4) . . . . no
C114 Fe3 C113 C112 -118.3(3) . . . . no
C113 Fe3 C115 C114 -38.9(2) . . . . no
C226 Fe3 C113 C112 139.0(2) . . . . no
C112 Fe3 P5 P6 -142.82(18) . . . . no
C225 Fe3 C113 C112 46.8(3) . . . . no
C111 Fe3 C114 C113 -81.2(2) . . . . no
C112 Fe3 C114 C113 -37.5(2) . . . . no
C113 Fe3 C111 C116 154.6(4) . . . . no
C115 Fe3 C113 C112 -80.3(2) . . . . no
C226 Fe3 C114 C113 81.4(2) . . . . no
P5 Fe3 C114 C115 -66.03(19) . . . . no
C228 Fe4 C168 C167 96.2(2) . . . . no
C227 Fe4 C170 C166 -159.3(2) . . . . no
P7 Fe4 C170 C169 176.06(17) . . . . no
C169 Fe4 C166 C171 -157.1(4) . . . . no
C228 Fe4 C167 C166 156.3(2) . . . . no
P7 Fe4 C167 C168 -177.69(16) . . . . no
C227 Fe4 C168 C167 -167.6(2) . . . . no
C166 Fe4 C169 C168 -80.2(2) . . . . no
C167 Fe4 C169 C168 -37.57(19) . . . . no
C170 Fe4 C169 C168 -117.6(3) . . . . no
C168 Fe4 C166 C171 159.7(4) . . . . no
C227 Fe4 C167 C166 -86.0(5) . . . . no
C169 Fe4 C168 C167 -119.0(3) . . . . no
C170 Fe4 C168 C167 -80.6(2) . . . . no
C169 Fe4 C170 C166 117.9(3) . . . . no
C228 Fe4 C166 C170 -151.8(2) . . . . no
C228 Fe4 C170 C166 71.7(4) . . . . no
C167 Fe4 C166 C171 121.1(4) . . . . no
C170 Fe4 C167 C166 -36.48(19) . . . . no
C166 Fe4 C168 C167 -37.77(19) . . . . no
C168 Fe4 C170 C166 80.1(2) . . . . no
P7 Fe4 C169 C168 -124.52(19) . . . . no
C167 Fe4 P7 S6 -130.42(11) . . . . no
C168 Fe4 P7 S6 -133.19(17) . . . . no
C169 Fe4 P7 S6 -56.20(19) . . . . no
P7 Fe4 C168 C169 123.2(2) . . . . no
C166 Fe4 C168 C169 81.3(2) . . . . no
C166 Fe4 P7 S6 -95.82(10) . . . . no
P7 Fe4 C170 C166 -66.03(19) . . . . no
C167 Fe4 C170 C166 36.41(19) . . . . no
C167 Fe4 C166 C170 -120.2(3) . . . . no
P7 Fe4 C166 C171 0.6(3) . . . . no
C169 Fe4 C167 C166 -80.2(2) . . . . no
P7 Fe4 C168 C167 4.1(3) . . . . no
P7 Fe4 C166 C167 -120.46(18) . . . . no
C168 Fe4 C167 C181 120.2(4) . . . . no
C227 Fe4 C170 C211 -36.8(4) . . . . no
C170 Fe4 C167 C181 -159.0(3) . . . . no
C170 Fe4 C166 C171 -118.8(4) . . . . no
C227 Fe4 C166 C171 -89.0(4) . . . . no
C170 Fe4 P7 S6 -60.85(10) . . . . no
C227 Fe4 P7 S6 39.80(13) . . . . no
C228 Fe4 P7 S6 133.97(13) . . . . no
C166 Fe4 C170 C169 -117.9(3) . . . . no
C169 Fe4 C166 C170 -38.34(19) . . . . no
C168 Fe4 C166 C170 -81.5(2) . . . . no
C168 Fe4 C167 C166 -117.2(3) . . . . no
C227 Fe4 C166 C170 29.8(3) . . . . no
P7 Fe4 C166 C170 119.38(18) . . . . no
C169 Fe4 C167 C181 157.3(3) . . . . no
C228 Fe4 C169 C201 -78.1(3) . . . . no
C227 Fe4 C168 C191 72.5(4) . . . . no
C227 Fe4 C169 C201 18.9(3) . . . . no
C168 Fe4 C169 C201 -121.5(4) . . . . no
C170 Fe4 C169 C201 120.9(4) . . . . no
C228 Fe4 C169 C168 43.4(3) . . . . no
C169 Fe4 P7 P6 -162.80(18) . . . . no
C228 Fe4 C166 C171 89.4(4) . . . . no
C167 Fe4 C169 C170 80.0(2) . . . . no
C166 Fe4 C167 C168 117.2(3) . . . . no
C167 Fe4 C170 C169 -81.5(2) . . . . no
C228 Fe4 C166 C167 -31.6(3) . . . . no
C168 Fe4 C166 C167 38.67(19) . . . . no
C228 Fe4 C170 C211 -165.8(4) . . . . no
C228 Fe4 C168 C191 -23.6(3) . . . . no
C228 Fe4 C167 C181 33.7(3) . . . . no
C166 Fe4 C170 C211 122.5(4) . . . . no
C227 Fe4 C167 C181 151.5(4) . . . . no
C169 Fe4 C170 C211 -119.6(4) . . . . no
C168 Fe4 C170 C211 -157.4(4) . . . . no
C167 Fe4 C169 C201 -159.1(3) . . . . no
C227 Fe4 C168 C169 -48.6(2) . . . . no
P7 Fe4 C169 C170 -6.9(3) . . . . no
C166 Fe4 C169 C170 37.43(18) . . . . no
C227 Fe4 C170 C169 82.8(2) . . . . no
C228 Fe4 C170 C169 -46.2(4) . . . . no
C227 Fe4 C166 C167 150.0(2) . . . . no
C169 Fe4 C166 C167 81.8(2) . . . . no
C170 Fe4 C166 C167 120.2(3) . . . . no
C168 Fe4 P7 P6 120.21(17) . . . . no
C167 Fe4 C168 C191 -119.9(4) . . . . no
P7 Fe4 C167 C181 -57.5(3) . . . . no
C169 Fe4 C168 C191 121.1(4) . . . . no
C170 Fe4 C168 C191 159.5(4) . . . . no
C228 Fe4 C168 C169 -144.7(2) . . . . no
C166 Fe4 C169 C201 158.4(3) . . . . no
C167 Fe4 P7 P6 122.98(10) . . . . no
C166 Fe4 C168 C191 -157.6(4) . . . . no
P7 Fe4 C170 C211 56.5(3) . . . . no
C228 Fe4 C167 C168 -86.5(2) . . . . no
C168 Fe4 C169 C170 117.6(3) . . . . no
C166 Fe4 P7 P6 157.58(9) . . . . no
P7 Fe4 C167 C166 65.07(19) . . . . no
P7 Fe4 C169 C201 114.0(3) . . . . no
P7 Fe4 C168 C191 -115.7(3) . . . . no
C227 Fe4 P7 P6 -66.80(12) . . . . no
C227 Fe4 C167 C168 31.3(5) . . . . no
C166 Fe4 C167 C181 -122.5(4) . . . . no
C167 Fe4 C170 C211 158.9(4) . . . . no
C228 Fe4 C169 C170 160.9(2) . . . . no
C168 Fe4 C170 C169 -37.80(19) . . . . no
C227 Fe4 C169 C168 140.4(2) . . . . no
C170 Fe4 P7 P6 -167.45(10) . . . . no
C170 Fe4 C167 C168 80.8(2) . . . . no
C169 Fe4 C167 C168 37.04(19) . . . . no
C170 Fe4 C168 C169 38.44(19) . . . . no
C227 Fe4 C169 C170 -102.0(2) . . . . no
C228 Fe4 P7 P6 27.37(13) . . . . no
C167 Fe4 C168 C169 119.0(3) . . . . no
P4 S1 P1 P2 -19.66(8) . . . . no
P4 S1 P1 Fe1 -132.74(6) . . . . no
P1 S1 P4 S2 48.67(8) . . . . no
P1 S1 P4 S3 -56.23(8) . . . . no
P4 S2 P2 P3 -54.08(7) . . . . no
P2 S2 P4 S1 -57.22(8) . . . . no
P4 S2 P2 P1 45.18(7) . . . . no
P2 S2 P4 S3 49.42(7) . . . . no
P3 S3 P4 S2 -27.42(8) . . . . no
P4 S3 P3 P2 -5.46(7) . . . . no
P4 S3 P3 Fe2 108.49(6) . . . . no
P3 S3 P4 S1 75.08(7) . . . . no
P8 S4 P5 Fe3 120.47(6) . . . . no
P5 S4 P8 S5 -40.75(8) . . . . no
P8 S4 P5 P6 9.35(8) . . . . no
P5 S4 P8 S6 63.98(7) . . . . no
P6 S5 P8 S4 55.50(7) . . . . no
P8 S5 P6 P7 51.88(6) . . . . no
P6 S5 P8 S6 -51.51(6) . . . . no
P8 S5 P6 P5 -50.41(6) . . . . no
P8 S6 P7 P6 -1.47(7) . . . . no
P7 S6 P8 S5 33.41(7) . . . . no
P8 S6 P7 Fe4 -113.42(6) . . . . no
P7 S6 P8 S4 -69.96(7) . . . . no
S1 P1 P2 P3 88.24(6) . . . . no
S1 P1 P2 S2 -16.27(7) . . . . no
Fe1 P1 P2 P3 -159.85(4) . . . . no
Fe1 P1 P2 S2 95.65(6) . . . . no
S2 P2 P3 S3 36.65(6) . . . . no
P1 P2 P3 S3 -69.60(5) . . . . no
P1 P2 P3 Fe2 177.79(4) . . . . no
S2 P2 P3 Fe2 -75.96(6) . . . . no
S4 P5 P6 P7 -81.17(6) . . . . no
Fe3 P5 P6 S5 -91.00(5) . . . . no
S4 P5 P6 S5 25.32(6) . . . . no
Fe3 P5 P6 P7 162.50(4) . . . . no
S5 P6 P7 Fe4 81.94(5) . . . . no
S5 P6 P7 S6 -31.02(6) . . . . no
P5 P6 P7 Fe4 -172.02(4) . . . . no
P5 P6 P7 S6 75.03(5) . . . . no
C2 C1 C5 C4 2.9(3) . . . . no
Fe1 C1 C5 C46 -126.7(3) . . . . no
Fe1 C1 C5 C4 60.8(2) . . . . no
C2 C1 C5 Fe1 -57.9(2) . . . . no
C6 C1 C5 Fe1 125.4(3) . . . . no
C2 C1 C5 C46 175.4(3) . . . . no
C6 C1 C5 C46 -1.3(5) . . . . no
C5 C1 C6 C7 35.7(5) . . . . no
C6 C1 C2 C16 4.5(5) . . . . no
C6 C1 C2 C3 173.9(3) . . . . no
C5 C1 C2 C3 -2.8(3) . . . . no
Fe1 C1 C2 C16 129.9(3) . . . . no
C2 C1 C6 C7 -140.4(3) . . . . no
C2 C1 C6 C8 38.3(5) . . . . no
C6 C1 C2 Fe1 -125.5(3) . . . . no
C5 C1 C2 C16 -172.2(3) . . . . no
C5 C1 C6 C8 -145.6(3) . . . . no
Fe1 C1 C6 C8 -54.0(4) . . . . no
C5 C1 C2 Fe1 57.9(2) . . . . no
C6 C1 C5 C4 -173.8(3) . . . . no
Fe1 C1 C2 C3 -60.7(2) . . . . no
Fe1 C1 C6 C7 127.3(3) . . . . no
C16 C2 C3 C4 171.3(3) . . . . no
C16 C2 C3 Fe1 -127.7(3) . . . . no
Fe1 C2 C16 C17 147.3(3) . . . . no
C1 C2 C16 C18 -134.8(4) . . . . no
Fe1 C2 C16 C18 -35.3(5) . . . . no
Fe1 C2 C3 C4 -61.1(2) . . . . no
C3 C2 C16 C18 57.6(5) . . . . no
C1 C2 C3 Fe1 62.7(2) . . . . no
C1 C2 C3 C26 -171.3(3) . . . . no
C1 C2 C3 C4 1.6(3) . . . . no
Fe1 C2 C3 C26 126.0(3) . . . . no
C1 C2 C16 C17 47.8(5) . . . . no
C3 C2 C16 C17 -119.9(4) . . . . no
C16 C2 C3 C26 -1.6(5) . . . . no
C26 C3 C4 Fe1 -125.6(3) . . . . no
C26 C3 C4 C36 3.1(5) . . . . no
C2 C3 C4 C5 0.1(3) . . . . no
Fe1 C3 C4 C5 -61.3(2) . . . . no
C4 C3 C26 C27 50.1(5) . . . . no
C26 C3 C4 C5 173.1(3) . . . . no
C2 C3 C4 C36 -169.9(3) . . . . no
Fe1 C3 C26 C28 144.0(3) . . . . no
Fe1 C3 C4 C36 128.7(3) . . . . no
C2 C3 C4 Fe1 61.4(2) . . . . no
C2 C3 C26 C28 48.9(5) . . . . no
Fe1 C3 C26 C27 -43.0(5) . . . . no
C2 C3 C26 C27 -138.1(4) . . . . no
C4 C3 C26 C28 -122.9(4) . . . . no
C3 C4 C5 C46 -175.1(3) . . . . no
C3 C4 C5 C1 -1.8(4) . . . . no
C5 C4 C36 C37 50.0(5) . . . . no
C5 C4 C36 C38 -122.8(4) . . . . no
C3 C4 C36 C38 45.6(5) . . . . no
Fe1 C4 C36 C38 141.9(3) . . . . no
C3 C4 C5 Fe1 61.0(2) . . . . no
C36 C4 C5 Fe1 -128.7(3) . . . . no
C3 C4 C36 C37 -141.6(4) . . . . no
Fe1 C4 C36 C37 -45.3(5) . . . . no
C36 C4 C5 C46 -4.8(5) . . . . no
Fe1 C4 C5 C1 -62.8(2) . . . . no
Fe1 C4 C5 C46 123.9(3) . . . . no
C36 C4 C5 C1 168.5(3) . . . . no
Fe1 C5 C46 C48 -34.4(5) . . . . no
C4 C5 C46 C48 -122.9(4) . . . . no
C4 C5 C46 C47 55.2(5) . . . . no
C1 C5 C46 C47 -116.4(4) . . . . no
Fe1 C5 C46 C47 143.7(3) . . . . no
C1 C5 C46 C48 65.5(5) . . . . no
C7 C6 C8 C10 -3.4(5) . . . . no
C8 C6 C7 C9 1.8(5) . . . . no
C1 C6 C8 C10 177.8(3) . . . . no
C1 C6 C7 C9 -179.4(3) . . . . no
C6 C7 C9 C11 1.1(6) . . . . no
C6 C8 C10 C11 2.4(5) . . . . no
C7 C9 C11 C10 -2.2(6) . . . . no
C7 C9 C11 C12 178.1(4) . . . . no
C8 C10 C11 C9 0.5(6) . . . . no
C8 C10 C11 C12 -179.8(4) . . . . no
C10 C11 C12 C13 -107.4(5) . . . . no
C9 C11 C12 C13 72.3(5) . . . . no
C11 C12 C13 C14 175.9(4) . . . . no
C12 C13 C14 C15 178.3(5) . . . . no
C2 C16 C18 C20 -178.9(4) . . . . no
C17 C16 C18 C20 -1.4(6) . . . . no
C18 C16 C17 C19 0.5(6) . . . . no
C2 C16 C17 C19 178.0(4) . . . . no
C16 C17 C19 C21 1.5(8) . . . . no
C16 C18 C20 C21 0.5(8) . . . . no
C17 C19 C21 C20 -2.4(9) . . . . no
C17 C19 C21 C22 -163.9(7) . . . . no
C18 C20 C21 C19 1.4(9) . . . . no
C18 C20 C21 C22 163.1(7) . . . . no
C20 C21 C22 C23 127.3(10) . . . . no
C19 C21 C22 C23 -71.3(12) . . . . no
C21 C22 C23 C24 -175.8(10) . . . . no
C22 C23 C24 C25 -179.6(12) . . . . no
C28 C26 C27 C29 0.7(6) . . . . no
C3 C26 C27 C29 -172.3(4) . . . . no
C27 C26 C28 C30 -1.2(6) . . . . no
C3 C26 C28 C30 172.0(4) . . . . no
C26 C27 C29 C31 -0.9(8) . . . . no
C26 C28 C30 C31 1.8(7) . . . . no
C27 C29 C31 C32 179.2(6) . . . . no
C27 C29 C31 C30 1.5(8) . . . . no
C28 C30 C31 C32 -179.7(6) . . . . no
C28 C30 C31 C29 -2.0(8) . . . . no
C30 C31 C32 C33 -55.0(11) . . . . no
C29 C31 C32 C33B 70.7(11) . . . . no
C29 C31 C32 C33 127.3(10) . . . . no
C30 C31 C32 C33B -111.7(9) . . . . no
C31 C32 C33 C33B -99.5(11) . . . . no
C31 C32 C33 C34 -175.4(15) . . . . no
C31 C32 C33 C35B 53(4) . . . . no
C31 C32 C33 C34B -68(2) . . . . no
C33 C32 C33B C34B -17.9(13) . . . . no
C33B C32 C33 C35B 153(4) . . . . no
C33B C32 C33 C34 -75.9(18) . . . . no
C31 C32 C33B C33 101.8(12) . . . . no
C33B C32 C33 C34B 31(2) . . . . no
C31 C32 C33B C34B 83.9(13) . . . . no
C32 C33 C35B C34B -136(4) . . . . no
C35B C33 C34B C34 82.5(14) . . . . no
C33B C33 C35B C34B 3(3) . . . . no
C32 C33 C34 C35 176.0(17) . . . . no
C34 C33 C34B C35B -82.5(14) . . . . no
C35B C33 C34B C33B 178.0(16) . . . . no
C32 C33 C34 C34B 134(2) . . . . no
C35B C33 C34 C35 -26(2) . . . . no
C34 C33 C34B C33B 95.5(14) . . . . no
C35B C33 C34 C34B -68.1(15) . . . . no
C32 C33 C34B C35B 153(2) . . . . no
C32 C33 C34B C33B -28.8(18) . . . . no
C35B C33 C33B C32 -159(3) . . . . no
C35B C33 C33B C34B -3(2) . . . . no
C32 C33 C33B C34B 156.2(16) . . . . no
C33B C33 C34B C34 -95.5(14) . . . . no
C34B C33 C34 C35 42(2) . . . . no
C34B C33 C33B C32 -156.2(16) . . . . no
C34 C33 C35B C34B 84.7(16) . . . . no
C33B C33 C34 C34B 73.8(17) . . . . no
C33B C33 C34B C35B -178.0(16) . . . . no
C32 C33 C34B C34 -124(2) . . . . no
C34 C33 C33B C32 123.9(14) . . . . no
C34 C33 C33B C34B -80.0(16) . . . . no
C33B C33 C34 C35 116(2) . . . . no
C33 C33B C34B C34 60.5(15) . . . . no
C32 C33B C34B C35B 25(2) . . . . no
C32 C33B C34B C33 22.4(16) . . . . no
C33 C33B C34B C35B 2.4(19) . . . . no
C32 C33B C34B C34 83.0(13) . . . . no
C35 C34 C34B C33B 154.1(15) . . . . no
C35 C34 C34B C33 -145.6(19) . . . . no
C33 C34 C34B C35B 75.5(17) . . . . no
C35 C34 C34B C35B -70.1(16) . . . . no
C33 C34 C34B C33B -60.4(15) . . . . no
C34 C34B C35B C33 -62.6(14) . . . . no
C33B C34B C35B C33 -2.2(18) . . . . no
C38 C36 C37 C39 0.9(5) . . . . no
C4 C36 C37 C39 -171.9(3) . . . . no
C4 C36 C38 C40 171.6(3) . . . . no
C37 C36 C38 C40 -1.5(5) . . . . no
C36 C37 C39 C41 0.4(6) . . . . no
C36 C38 C40 C41 0.8(6) . . . . no
C37 C39 C41 C40 -1.1(6) . . . . no
C37 C39 C41 C42 174.7(4) . . . . no
C38 C40 C41 C42 -175.4(4) . . . . no
C38 C40 C41 C39 0.5(6) . . . . no
C39 C41 C42 C43 -98.6(5) . . . . no
C40 C41 C42 C43 77.1(5) . . . . no
C41 C42 C43 C44 72.0(5) . . . . no
C42 C43 C44 C45 -179.9(5) . . . . no
C5 C46 C47 C49 -177.6(3) . . . . no
C48 C46 C47 C49 0.7(6) . . . . no
C5 C46 C48 C50 177.0(3) . . . . no
C47 C46 C48 C50 -1.1(5) . . . . no
C46 C47 C49 C51 0.6(6) . . . . no
C46 C48 C50 C51 0.4(6) . . . . no
C47 C49 C51 C52 -178.8(17) . . . . no
C47 C49 C51 C50 -1.3(6) . . . . no
C48 C50 C51 C49 0.8(6) . . . . no
C48 C50 C51 C52 178.4(17) . . . . no
C50 C51 C52 C53 128.0(17) . . . . no
C49 C51 C52 C53 -55(3) . . . . no
C51 C52 C53 C54 -66(2) . . . . no
C52 C53 C54 C55 -175.8(16) . . . . no
Fe2 C56 C57 C71 128.9(3) . . . . no
C57 C56 C61 C62 -129.7(4) . . . . no
C60 C56 C57 C58 1.5(4) . . . . no
C60 C56 C57 Fe2 61.3(2) . . . . no
Fe2 C56 C57 C58 -59.8(2) . . . . no
C60 C56 C61 C63 -138.1(4) . . . . no
Fe2 C56 C60 C59 63.2(2) . . . . no
C61 C56 C60 Fe2 121.9(3) . . . . no
C61 C56 C57 C71 6.7(6) . . . . no
C57 C56 C60 Fe2 -61.6(2) . . . . no
Fe2 C56 C60 C101 -129.2(3) . . . . no
C60 C56 C61 C62 46.2(5) . . . . no
C61 C56 C57 Fe2 -122.1(3) . . . . no
Fe2 C56 C61 C62 138.1(3) . . . . no
C57 C56 C60 C101 169.2(3) . . . . no
Fe2 C56 C61 C63 -46.2(5) . . . . no
C61 C56 C57 C58 178.1(3) . . . . no
C61 C56 C60 C59 -174.9(3) . . . . no
C57 C56 C61 C63 46.0(5) . . . . no
C57 C56 C60 C59 1.6(4) . . . . no
C61 C56 C60 C101 -7.3(5) . . . . no
C60 C56 C57 C71 -169.8(3) . . . . no
C58 C57 C71 C73 -130.6(4) . . . . no
C58 C57 C71 C72 42.5(5) . . . . no
Fe2 C57 C58 C81 124.2(3) . . . . no
C56 C57 C58 Fe2 59.6(2) . . . . no
C56 C57 C58 C59 -4.1(4) . . . . no
C56 C57 C71 C73 39.2(5) . . . . no
C56 C57 C71 C72 -147.6(4) . . . . no
Fe2 C57 C71 C72 -52.4(5) . . . . no
Fe2 C57 C71 C73 134.5(3) . . . . no
Fe2 C57 C58 C59 -63.7(2) . . . . no
C71 C57 C58 C81 -4.8(5) . . . . no
C71 C57 C58 C59 167.4(3) . . . . no
C56 C57 C58 C81 -176.2(3) . . . . no
C71 C57 C58 Fe2 -129.0(3) . . . . no
Fe2 C58 C59 C60 -57.0(2) . . . . no
C81 C58 C59 C60 177.2(3) . . . . no
C81 C58 C59 Fe2 -125.9(3) . . . . no
C57 C58 C59 C60 5.0(4) . . . . no
C59 C58 C81 C83 -113.0(4) . . . . no
Fe2 C58 C59 C91 131.3(3) . . . . no
Fe2 C58 C81 C82 -33.0(5) . . . . no
C57 C58 C59 C91 -166.7(3) . . . . no
C59 C58 C81 C82 63.4(5) . . . . no
C57 C58 C59 Fe2 62.0(2) . . . . no
Fe2 C58 C81 C83 150.7(3) . . . . no
C57 C58 C81 C82 -125.8(4) . . . . no
C57 C58 C81 C83 57.9(5) . . . . no
C81 C58 C59 C91 5.4(5) . . . . no
C60 C59 C91 C92 39.7(5) . . . . no
Fe2 C59 C60 C101 131.4(3) . . . . no
Fe2 C59 C91 C92 -55.4(5) . . . . no
Fe2 C59 C60 C56 -60.9(2) . . . . no
C58 C59 C60 Fe2 56.9(2) . . . . no
C58 C59 C91 C92 -150.0(4) . . . . no
C58 C59 C60 C101 -171.7(3) . . . . no
C60 C59 C91 C93 -132.2(4) . . . . no
C91 C59 C60 C101 0.0(5) . . . . no
Fe2 C59 C91 C93 132.6(3) . . . . no
C91 C59 C60 Fe2 -131.4(3) . . . . no
C58 C59 C60 C56 -4.1(4) . . . . no
C58 C59 C91 C93 38.0(5) . . . . no
C91 C59 C60 C56 167.6(3) . . . . no
C56 C60 C101 C102 -110.5(4) . . . . no
C59 C60 C101 C102 55.1(5) . . . . no
C56 C60 C101 C103 67.8(5) . . . . no
C59 C60 C101 C103 -126.6(4) . . . . no
Fe2 C60 C101 C103 -26.6(5) . . . . no
Fe2 C60 C101 C102 155.1(3) . . . . no
C56 C61 C62 C64 174.9(3) . . . . no
C62 C61 C63 C65 0.9(5) . . . . no
C63 C61 C62 C64 -1.0(5) . . . . no
C56 C61 C63 C65 -174.9(3) . . . . no
C61 C62 C64 C66 0.0(6) . . . . no
C61 C63 C65 C66 0.2(6) . . . . no
C62 C64 C66 C65 1.0(6) . . . . no
C62 C64 C66 C67 -178.7(4) . . . . no
C63 C65 C66 C67 178.6(4) . . . . no
C63 C65 C66 C64 -1.1(6) . . . . no
C64 C66 C67 C68 -110.1(6) . . . . no
C65 C66 C67 C68 70.2(6) . . . . no
C66 C67 C68 C69 179.3(7) . . . . no
C67 C68 C69 C70 173.0(8) . . . . no
C57 C71 C73 C75 173.0(4) . . . . no
C57 C71 C72 C74 -173.4(3) . . . . no
C72 C71 C73 C75 -0.5(6) . . . . no
C73 C71 C72 C74 -0.1(5) . . . . no
C71 C72 C74 C76 0.6(6) . . . . no
C71 C73 C75 C76 0.7(7) . . . . no
C72 C74 C76 C77 -179.8(4) . . . . no
C72 C74 C76 C75 -0.4(7) . . . . no
C73 C75 C76 C77 179.2(5) . . . . no
C73 C75 C76 C74 -0.2(8) . . . . no
C75 C76 C77 C78 -112.9(7) . . . . no
C74 C76 C77 C78 66.5(7) . . . . no
C76 C77 C78 C79 179.7(6) . . . . no
C77 C78 C79 C80 170.8(7) . . . . no
C58 C81 C82 C84 -174.8(4) . . . . no
C82 C81 C83 C85 -0.9(5) . . . . no
C83 C81 C82 C84 1.5(6) . . . . no
C58 C81 C83 C85 175.6(3) . . . . no
C81 C82 C84 C86 -0.6(7) . . . . no
C81 C83 C85 C86 -0.7(6) . . . . no
C82 C84 C86 C85 -0.9(7) . . . . no
C82 C84 C86 C87 -179.0(5) . . . . no
C83 C85 C86 C84 1.6(7) . . . . no
C83 C85 C86 C87 179.6(5) . . . . no
C84 C86 C87 C88 -150.9(10) . . . . no
C85 C86 C87 C88 31.1(12) . . . . no
C86 C87 C88 C89 72.0(13) . . . . no
C87 C88 C89 C90 -171.8(12) . . . . no
C92 C91 C93 C95 -0.2(6) . . . . no
C59 C91 C92 C94 -172.0(3) . . . . no
C93 C91 C92 C94 0.0(5) . . . . no
C59 C91 C93 C95 172.2(3) . . . . no
C91 C92 C94 C96 -0.1(6) . . . . no
C91 C93 C95 C96 0.6(6) . . . . no
C92 C94 C96 C95 0.5(7) . . . . no
C92 C94 C96 C97 179.6(5) . . . . no
C93 C95 C96 C97 -179.9(5) . . . . no
C93 C95 C96 C94 -0.7(7) . . . . no
C95 C96 C97 C98 40.6(8) . . . . no
C94 C96 C97 C98 -138.5(6) . . . . no
C96 C97 C98 C99 178.8(6) . . . . no
C97 C98 C99 C100 178.1(7) . . . . no
C103 C101 C102 C104 -0.2(6) . . . . no
C60 C101 C102 C104 178.3(4) . . . . no
C102 C101 C103 C105 -0.7(5) . . . . no
C60 C101 C103 C105 -179.0(4) . . . . no
C101 C102 C104 C106 1.5(7) . . . . no
C101 C103 C105 C106 0.2(6) . . . . no
C102 C104 C106 C105 -2.0(7) . . . . no
C102 C104 C106 C107 167.6(5) . . . . no
C103 C105 C106 C104 1.1(7) . . . . no
C103 C105 C106 C107 -167.6(5) . . . . no
C105 C106 C107 C108 -111.0(9) . . . . no
C104 C106 C107 C108 80.2(9) . . . . no
C142 C14A C14B C14C -164.3(15) . . . . no
C142 C14A C14B C144 4.5(18) . . . . no
C14B C14A C142 C141 -156.1(12) . . . . no
C14B C14A C142 C143 -34.2(15) . . . . no
C14C C14B C144 C143 -178(3) . . . . no
C14C C14B C144 C145 -33(5) . . . . no
C14A C14B C144 C145 170(2) . . . . no
C14A C14B C144 C143 24.6(13) . . . . no
C16B C16A C164 C16C -64(2) . . . . no
C16B C16A C162 C161 -170.3(10) . . . . no
C163 C16A C16B C16C 108.7(19) . . . . no
C162 C16A C164 C16C -142.5(14) . . . . no
C163 C16A C162 C161 -79.2(14) . . . . no
C16B C16A C162 C163 -91.1(18) . . . . no
C163 C16A C164 C165 68(3) . . . . no
C16B C16A C164 C165 -144(4) . . . . no
C162 C16A C164 C16B -79(2) . . . . no
C164 C16A C163 C162 125.8(11) . . . . no
C164 C16A C162 C161 -140.0(12) . . . . no
C162 C16A C16B C16C -165.7(15) . . . . no
C16B C16A C163 C162 111.3(11) . . . . no
C162 C16A C164 C165 137(2) . . . . no
C162 C16A C164 C163 69.6(17) . . . . no
C16B C16A C163 C164 -14.5(12) . . . . no
C16B C16A C164 C163 149(3) . . . . no
C164 C16A C162 C163 -60.8(17) . . . . no
C163 C16A C164 C16B -149(3) . . . . no
C164 C16A C16B C16C 80(2) . . . . no
C162 C16A C163 C164 -125.8(11) . . . . no
C162 C16A C16B C164 115(2) . . . . no
C163 C16A C16B C164 29(2) . . . . no
C163 C16A C164 C16C 147.9(19) . . . . no
C16A C16B C164 C165 139(4) . . . . no
C16A C16B C164 C163 -16.6(13) . . . . no
C16C C16B C164 C163 -124.7(16) . . . . no
C16C C16B C164 C16A -108.1(13) . . . . no
C16A C16B C16C C164 -79(2) . . . . no
C16C C16B C164 C165 31(4) . . . . no
C16A C16B C164 C16C 108.1(13) . . . . no
C16B C16C C164 C16A 64.7(18) . . . . no
C16B C16C C164 C163 85(2) . . . . no
C16B C16C C164 C165 -161(2) . . . . no
C116 C111 C115 C114 -177.7(3) . . . . no
C116 C111 C112 C126 6.2(5) . . . . no
C116 C111 C115 Fe3 125.6(4) . . . . no
C115 C111 C112 Fe3 63.4(2) . . . . no
Fe3 C111 C112 C113 -60.7(2) . . . . no
Fe3 C111 C116 C118 -144.8(3) . . . . no
C116 C111 C115 C156 -1.7(6) . . . . no
C112 C111 C115 C156 171.7(3) . . . . no
Fe3 C111 C115 C114 56.8(2) . . . . no
C115 C111 C112 C126 -167.6(3) . . . . no
C115 C111 C116 C118 116.6(4) . . . . no
Fe3 C111 C112 C126 129.1(3) . . . . no
C112 C111 C115 C114 -4.3(4) . . . . no
C116 C111 C112 C113 176.4(3) . . . . no
C115 C111 C112 C113 2.6(4) . . . . no
C115 C111 C116 C117 -65.7(5) . . . . no
C112 C111 C116 C118 -55.8(5) . . . . no
C112 C111 C115 Fe3 -61.1(2) . . . . no
Fe3 C111 C116 C117 32.9(5) . . . . no
C116 C111 C112 Fe3 -122.9(3) . . . . no
C112 C111 C116 C117 121.9(4) . . . . no
Fe3 C111 C115 C156 -127.3(3) . . . . no
C113 C112 C126 C128 -45.8(5) . . . . no
C126 C112 C113 C136 -5.9(6) . . . . no
C111 C112 C126 C128 122.4(4) . . . . no
Fe3 C112 C113 C114 -61.1(2) . . . . no
Fe3 C112 C126 C127 45.5(5) . . . . no
C111 C112 C113 C114 0.1(4) . . . . no
C126 C112 C113 C114 169.7(3) . . . . no
Fe3 C112 C113 C136 123.2(3) . . . . no
Fe3 C112 C126 C128 -143.4(3) . . . . no
C111 C112 C126 C127 -48.8(5) . . . . no
C111 C112 C113 Fe3 61.2(2) . . . . no
C126 C112 C113 Fe3 -129.2(4) . . . . no
C111 C112 C113 C136 -175.6(3) . . . . no
C113 C112 C126 C127 143.1(4) . . . . no
Fe3 C113 C136 C138 -138.8(3) . . . . no
C112 C113 C136 C138 128.5(4) . . . . no
C114 C113 C136 C137 135.2(4) . . . . no
C112 C113 C114 Fe3 61.1(2) . . . . no
C114 C113 C136 C138 -46.4(5) . . . . no
C112 C113 C114 C146 -170.9(3) . . . . no
C112 C113 C136 C137 -49.9(5) . . . . no
C136 C113 C114 C146 4.8(5) . . . . no
Fe3 C113 C114 C146 128.0(3) . . . . no
C136 C113 C114 C115 173.0(3) . . . . no
Fe3 C113 C114 C115 -63.8(2) . . . . no
C136 C113 C114 Fe3 -123.3(3) . . . . no
C112 C113 C114 C115 -2.7(4) . . . . no
Fe3 C113 C136 C137 42.8(5) . . . . no
C113 C114 C115 C111 4.4(4) . . . . no
C113 C114 C146 C148 -62.8(5) . . . . no
C146 C114 C115 C156 -3.8(5) . . . . no
C115 C114 C146 C148 131.2(4) . . . . no
C146 C114 C115 Fe3 -130.6(4) . . . . no
Fe3 C114 C146 C147 -154.3(3) . . . . no
C146 C114 C115 C111 172.3(3) . . . . no
Fe3 C114 C115 C156 126.8(3) . . . . no
C113 C114 C146 C147 112.4(4) . . . . no
C115 C114 C146 C147 -53.6(5) . . . . no
C113 C114 C115 C156 -171.7(3) . . . . no
Fe3 C114 C115 C111 -57.1(2) . . . . no
Fe3 C114 C146 C148 30.5(6) . . . . no
C113 C114 C115 Fe3 61.5(2) . . . . no
C114 C115 C156 C157 -38.7(5) . . . . no
Fe3 C115 C156 C158 -129.6(3) . . . . no
C111 C115 C156 C158 -36.5(5) . . . . no
C111 C115 C156 C157 146.0(4) . . . . no
C114 C115 C156 C158 138.9(4) . . . . no
Fe3 C115 C156 C157 52.8(5) . . . . no
C117 C116 C118 C120 -2.6(5) . . . . no
C111 C116 C117 C119 -175.0(4) . . . . no
C118 C116 C117 C119 2.8(6) . . . . no
C111 C116 C118 C120 175.3(3) . . . . no
C116 C117 C119 C121 -1.2(7) . . . . no
C116 C118 C120 C121 0.7(6) . . . . no
C117 C119 C121 C120 -0.7(8) . . . . no
C117 C119 C121 C122 177.2(5) . . . . no
C118 C120 C121 C119 0.9(7) . . . . no
C118 C120 C121 C122 -177.0(5) . . . . no
C119 C121 C122 C123 -80.1(8) . . . . no
C120 C121 C122 C123 97.7(7) . . . . no
C121 C122 C123 C124 -46.1(12) . . . . no
C122 C123 C124 C125 -176.4(11) . . . . no
C127 C126 C128 C130 2.8(6) . . . . no
C112 C126 C128 C130 -168.9(4) . . . . no
C112 C126 C127 C129 169.2(4) . . . . no
C128 C126 C127 C129 -2.1(6) . . . . no
C126 C127 C129 C131 -0.8(6) . . . . no
C126 C128 C130 C131 -0.7(6) . . . . no
C127 C129 C131 C130 2.9(6) . . . . no
C127 C129 C131 C132 -173.9(4) . . . . no
C128 C130 C131 C132 174.7(4) . . . . no
C128 C130 C131 C129 -2.2(6) . . . . no
C129 C131 C132 C133 98.2(5) . . . . no
C130 C131 C132 C133 -78.5(6) . . . . no
C131 C132 C133 C134 -65.2(6) . . . . no
C132 C133 C134 C135 178.1(5) . . . . no
C137 C136 C138 C140 0.5(6) . . . . no
C113 C136 C137 C139 178.5(4) . . . . no
C138 C136 C137 C139 0.1(6) . . . . no
C113 C136 C138 C140 -178.0(4) . . . . no
C136 C137 C139 C141 0.0(7) . . . . no
C136 C138 C140 C141 -1.1(7) . . . . no
C137 C139 C141 C142 179.1(5) . . . . no
C137 C139 C141 C140 -0.5(7) . . . . no
C138 C140 C141 C139 1.1(7) . . . . no
C138 C140 C141 C142 -178.6(5) . . . . no
C139 C141 C142 C14A -35.9(12) . . . . no
C139 C141 C142 C143 -135.0(9) . . . . no
C140 C141 C142 C14A 143.7(9) . . . . no
C140 C141 C142 C143 44.6(11) . . . . no
C141 C142 C143 C144 178.9(10) . . . . no
C14A C142 C143 C144 59.9(14) . . . . no
C142 C143 C144 C14B -62.1(15) . . . . no
C142 C143 C144 C145 142.1(15) . . . . no
C114 C146 C147 C149 -172.1(4) . . . . no
C148 C146 C147 C149 3.4(6) . . . . no
C114 C146 C148 C150 173.0(4) . . . . no
C147 C146 C148 C150 -2.3(6) . . . . no
C146 C147 C149 C151 -1.1(7) . . . . no
C146 C148 C150 C151 -1.3(8) . . . . no
C147 C149 C151 C152 174.8(6) . . . . no
C147 C149 C151 C150 -2.5(8) . . . . no
C148 C150 C151 C152 -173.6(6) . . . . no
C148 C150 C151 C149 3.7(8) . . . . no
C150 C151 C152 C153 70.0(8) . . . . no
C149 C151 C152 C153 -107.2(7) . . . . no
C151 C152 C153 C154 40.3(13) . . . . no
C152 C153 C154 C155 179.0(10) . . . . no
C115 C156 C158 C160 -176.6(4) . . . . no
C115 C156 C157 C159 178.4(3) . . . . no
C158 C156 C157 C159 0.8(5) . . . . no
C157 C156 C158 C160 1.0(6) . . . . no
C156 C157 C159 C161 -1.6(6) . . . . no
C156 C158 C160 C161 -2.2(7) . . . . no
C157 C159 C161 C160 0.5(7) . . . . no
C157 C159 C161 C162 -179.8(5) . . . . no
C158 C160 C161 C159 1.4(8) . . . . no
C158 C160 C161 C162 -178.4(6) . . . . no
C159 C161 C162 C163 70.6(9) . . . . no
C159 C161 C162 C16A 104.9(10) . . . . no
C160 C161 C162 C16A -75.3(11) . . . . no
C160 C161 C162 C163 -109.6(8) . . . . no
C161 C162 C163 C164 177.2(12) . . . . no
C16A C162 C163 C164 61.5(16) . . . . no
C161 C162 C163 C16A 115.7(13) . . . . no
C162 C163 C164 C16B -23(3) . . . . no
C16A C163 C164 C16B 30(2) . . . . no
C162 C163 C164 C16C -93(2) . . . . no
C16A C163 C164 C16C -40(2) . . . . no
C162 C163 C164 C165 174.2(15) . . . . no
C162 C163 C164 C16A -52.5(13) . . . . no
C16A C163 C164 C165 -133(2) . . . . no
C171 C166 C170 C211 -3.0(5) . . . . no
Fe4 C166 C171 C173 -132.6(3) . . . . no
C167 C166 C170 C211 169.9(3) . . . . no
Fe4 C166 C171 C172 55.6(5) . . . . no
C171 C166 C170 C169 -170.4(3) . . . . no
C167 C166 C170 C169 2.6(4) . . . . no
Fe4 C166 C167 C168 -62.0(2) . . . . no
Fe4 C166 C167 C181 124.5(3) . . . . no
C170 C166 C167 Fe4 57.9(2) . . . . no
C167 C166 C171 C172 150.5(4) . . . . no
C167 C166 C171 C173 -37.7(5) . . . . no
C170 C166 C171 C172 -37.9(5) . . . . no
C170 C166 C171 C173 133.9(4) . . . . no
C167 C166 C170 Fe4 -57.7(2) . . . . no
Fe4 C166 C170 C211 -132.3(3) . . . . no
C171 C166 C167 C181 -4.8(6) . . . . no
C171 C166 C167 Fe4 -129.3(3) . . . . no
C170 C166 C167 C168 -4.0(4) . . . . no
C170 C166 C167 C181 -177.6(3) . . . . no
C171 C166 C167 C168 168.8(3) . . . . no
C171 C166 C170 Fe4 129.3(3) . . . . no
Fe4 C166 C170 C169 60.3(2) . . . . no
C181 C167 C168 C169 177.6(3) . . . . no
C168 C167 C181 C183 -63.5(5) . . . . no
C181 C167 C168 C191 5.2(5) . . . . no
C181 C167 C168 Fe4 -123.1(3) . . . . no
Fe4 C167 C181 C183 -155.4(3) . . . . no
C166 C167 C181 C182 -70.1(5) . . . . no
Fe4 C167 C181 C182 25.5(5) . . . . no
C168 C167 C181 C182 117.4(4) . . . . no
C166 C167 C168 C191 -168.4(3) . . . . no
C166 C167 C168 Fe4 63.3(2) . . . . no
Fe4 C167 C168 C191 128.4(3) . . . . no
C166 C167 C168 C169 4.0(4) . . . . no
Fe4 C167 C168 C169 -59.3(2) . . . . no
C166 C167 C181 C183 109.0(4) . . . . no
C191 C168 C169 Fe4 -128.3(3) . . . . no
C191 C168 C169 C170 169.9(3) . . . . no
C167 C168 C169 C170 -2.4(4) . . . . no
C167 C168 C169 C201 179.8(3) . . . . no
C169 C168 C191 C192 150.6(4) . . . . no
C169 C168 C191 C193 -33.1(5) . . . . no
C191 C168 C169 C201 -7.9(5) . . . . no
Fe4 C168 C191 C192 55.8(5) . . . . no
Fe4 C168 C191 C193 -127.9(3) . . . . no
C167 C168 C191 C192 -38.4(5) . . . . no
C167 C168 C191 C193 137.9(4) . . . . no
C167 C168 C169 Fe4 59.5(2) . . . . no
Fe4 C168 C169 C170 -61.9(2) . . . . no
Fe4 C168 C169 C201 120.4(3) . . . . no
C168 C169 C170 C166 -0.1(4) . . . . no
C168 C169 C170 Fe4 62.1(2) . . . . no
C201 C169 C170 C166 177.7(3) . . . . no
C168 C169 C170 C211 -167.5(3) . . . . no
C201 C169 C170 Fe4 -120.1(3) . . . . no
Fe4 C169 C201 C203 -142.5(3) . . . . no
C168 C169 C201 C202 -51.0(5) . . . . no
C168 C169 C201 C203 125.8(4) . . . . no
C170 C169 C201 C202 131.6(4) . . . . no
C170 C169 C201 C203 -51.6(5) . . . . no
C201 C169 C170 C211 10.3(5) . . . . no
Fe4 C169 C201 C202 40.7(5) . . . . no
Fe4 C169 C170 C166 -62.2(2) . . . . no
Fe4 C169 C170 C211 130.4(3) . . . . no
Fe4 C170 C211 C212 -154.4(3) . . . . no
Fe4 C170 C211 C213 26.8(5) . . . . no
C166 C170 C211 C212 -54.5(5) . . . . no
C166 C170 C211 C213 126.7(4) . . . . no
C169 C170 C211 C212 110.7(4) . . . . no
C169 C170 C211 C213 -68.1(5) . . . . no
C166 C171 C172 C174 170.6(3) . . . . no
C173 C171 C172 C174 -1.3(5) . . . . no
C166 C171 C173 C175 -170.3(4) . . . . no
C172 C171 C173 C175 1.8(6) . . . . no
C171 C172 C174 C176 -0.5(6) . . . . no
C171 C173 C175 C176 -0.6(7) . . . . no
C172 C174 C176 C175 1.7(7) . . . . no
C172 C174 C176 C177 -176.5(5) . . . . no
C173 C175 C176 C174 -1.2(7) . . . . no
C173 C175 C176 C177 177.1(5) . . . . no
C174 C176 C177 C178 -102.0(7) . . . . no
C175 C176 C177 C178 79.8(7) . . . . no
C176 C177 C178 C179 66.8(10) . . . . no
C177 C178 C179 C18B 61.9(17) . . . . no
C177 C178 C179 C180 150.7(14) . . . . no
C167 C181 C182 C184 179.6(4) . . . . no
C183 C181 C182 C184 0.5(7) . . . . no
C167 C181 C183 C185 -178.4(4) . . . . no
C182 C181 C183 C185 0.8(6) . . . . no
C181 C182 C184 C186 -1.4(9) . . . . no
C181 C183 C185 C186 -1.3(7) . . . . no
C182 C184 C186 C185 0.9(9) . . . . no
C182 C184 C186 C187 177.2(7) . . . . no
C183 C185 C186 C184 0.5(9) . . . . no
C183 C185 C186 C187 -175.8(6) . . . . no
C184 C186 C187 C188 -98.5(8) . . . . no
C185 C186 C187 C188 77.6(10) . . . . no
C186 C187 C188 C189 -177.4(8) . . . . no
C187 C188 C189 C190 166.7(10) . . . . no
C168 C191 C192 C194 176.8(3) . . . . no
C193 C191 C192 C194 0.5(5) . . . . no
C168 C191 C193 C195 -176.6(3) . . . . no
C192 C191 C193 C195 -0.2(5) . . . . no
C191 C192 C194 C196 0.1(6) . . . . no
C191 C193 C195 C196 -0.8(6) . . . . no
C192 C194 C196 C195 -1.1(6) . . . . no
C192 C194 C196 C197 -179.5(4) . . . . no
C193 C195 C196 C194 1.4(6) . . . . no
C193 C195 C196 C197 179.8(4) . . . . no
C194 C196 C197 C198 -56.1(6) . . . . no
C195 C196 C197 C198 125.5(4) . . . . no
C196 C197 C198 C199 177.4(4) . . . . no
C197 C198 C199 C200 -173.9(4) . . . . no
C169 C201 C202 C204 176.8(4) . . . . no
C203 C201 C202 C204 -0.2(6) . . . . no
C169 C201 C203 C205 -176.2(4) . . . . no
C202 C201 C203 C205 0.7(6) . . . . no
C201 C202 C204 C206 -0.9(7) . . . . no
C201 C203 C205 C206 -0.2(7) . . . . no
C202 C204 C206 C205 1.4(7) . . . . no
C202 C204 C206 C207 -177.7(5) . . . . no
C203 C205 C206 C204 -0.8(7) . . . . no
C203 C205 C206 C207 178.2(5) . . . . no
C204 C206 C207 C208 86.2(8) . . . . no
C205 C206 C207 C208 -92.8(7) . . . . no
C206 C207 C208 C209 -57.0(11) . . . . no
C207 C208 C209 C210 -70.0(10) . . . . no
C170 C211 C212 C214 -177.5(4) . . . . no
C213 C211 C212 C214 1.3(6) . . . . no
C170 C211 C213 C215 177.9(3) . . . . no
C212 C211 C213 C215 -0.9(5) . . . . no
C211 C212 C214 C216 -0.9(7) . . . . no
C211 C213 C215 C216 -0.1(6) . . . . no
C212 C214 C216 C215 0.0(7) . . . . no
C212 C214 C216 C217 -179.7(5) . . . . no
C213 C215 C216 C214 0.5(7) . . . . no
C213 C215 C216 C217 -179.8(4) . . . . no
C214 C216 C217 C218 35.4(8) . . . . no
C215 C216 C217 C218 -144.2(6) . . . . no
C216 C217 C218 C219 177.0(7) . . . . no
C217 C218 C219 C220 -177.7(9) . . . . 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 P1 0.9300 2.7800 3.161(3) 106.00 . yes
C16A H16B Cl2 1.1200 2.8200 3.783(13) 145.00 . yes
C229 H22X P1 0.9700 2.8700 3.771(7) 155.00 . yes
C230 H23Y S4 0.9700 2.8200 3.717(8) 154.00 . yes
C37 H37 O2 0.9300 2.5800 3.412(5) 150.00 . yes
C157 H157 P5 0.9300 2.8300 3.174(4) 103.00 . 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_1                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.9 Ratio 
RESPONSE: Some of the n-Butylgroups are heavily disordered.
;
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H12G   ..  H24D    ..       1.97 Ang.  
RESPONSE: Some of the n-Butylgroups are heavily disordered. H atoms are 
calculated geometrically on disordered C atoms.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 997914'
#######################################################################
#
#                 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_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H130 Fe2 O4 P4 Se3'
# 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            'C114 H130 Fe2 O4 P4 Se3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2036.65
_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'
P P 0.2955 0.4335 ' 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                   13.6386(5)
_cell_length_b                   16.2697(5)
_cell_length_c                   23.7755(9)
_cell_angle_alpha                77.294(3)
_cell_angle_beta                 86.087(3)
_cell_angle_gamma                85.081(3)
_cell_volume                     5120.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      3.6970
_cell_measurement_theta_max      59.9780

_cell_special_details            
;
;

_exptl_crystal_description       bar
_exptl_crystal_colour            black

_exptl_crystal_size_max          0.1470
_exptl_crystal_size_mid          0.0460
_exptl_crystal_size_min          0.0264
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    4.475
_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  0.669
_exptl_absorpt_correction_T_max  0.895

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123.0(1)
_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            27777
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1311
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         63.14
_diffrn_reflns_theta_full        63.14
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15685
# number of observed reflections (> n sig(I))
_reflns_number_gt                7181
_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)+(0.1160P)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         15685
_refine_ls_number_parameters     1234
_refine_ls_number_restraints     263
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.816
_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 0.94818(9) 0.14187(7) 0.76487(4) 1.000 0.0947(5) d . . .
Se2A Se Uani 0.9838(6) 0.3433(4) 0.7742(3) 0.500 0.107(2) d P . 1
Se2B Se Uani 0.9881(5) 0.3340(5) 0.7811(3) 0.500 0.124(3) d P . 2
Se3 Se Uani 0.84549(8) 0.21059(6) 0.88683(4) 1.000 0.0787(4) d . . .
Fe1 Fe Uani 0.81645(9) 0.24963(7) 0.63062(4) 1.000 0.0538(4) d . . .
Fe2 Fe Uani 0.74328(8) 0.43680(7) 0.87611(4) 1.000 0.0436(4) d . . .
P1 P Uani 0.81015(16) 0.22385(13) 0.73073(7) 1.000 0.0554(7) d . . .
P2 P Uani 0.8217(11) 0.3438(8) 0.7501(5) 0.500 0.096(4) d P . 1
P2B P Uani 0.8385(9) 0.3437(3) 0.7572(4) 0.500 0.044(3) d P . 2
P3 P Uani 0.74771(16) 0.32046(12) 0.83570(8) 1.000 0.0541(7) d . . .
P4A P Uani 0.9844(9) 0.2217(9) 0.8260(6) 0.500 0.083(4) d P . 1
P4B P Uani 0.9894(11) 0.1956(9) 0.8380(5) 0.500 0.090(4) d P . 2
O1 O Uani 0.9443(5) 0.3849(4) 0.6254(2) 1.000 0.088(3) d . . .
O2 O Uani 0.9815(5) 0.1228(5) 0.6296(3) 1.000 0.096(3) d . . .
O3 O Uani 0.7857(4) 0.5462(3) 0.7640(2) 1.000 0.070(2) d . . .
O4 O Uani 0.9477(5) 0.4089(4) 0.9022(2) 1.000 0.071(2) d . . .
C1 C Uani 0.7133(5) 0.1791(4) 0.6015(3) 1.000 0.048(3) d . . .
C2 C Uani 0.7635(6) 0.2319(5) 0.5519(3) 1.000 0.053(3) d . . .
C3 C Uani 0.7403(6) 0.3164(5) 0.5586(3) 1.000 0.055(3) d . . .
C4 C Uani 0.6781(5) 0.3167(5) 0.6105(3) 1.000 0.050(3) d . . .
C5 C Uani 0.6577(5) 0.2297(4) 0.6354(3) 1.000 0.048(3) d . . .
C6 C Uani 0.7148(6) 0.0857(4) 0.6102(3) 1.000 0.052(3) d . . .
C7 C Uani 0.7455(6) 0.0321(5) 0.6608(3) 1.000 0.060(3) d . . .
C8 C Uani 0.6842(6) 0.0487(5) 0.5670(3) 1.000 0.064(3) d . . .
C9 C Uani 0.7481(6) -0.0534(5) 0.6668(3) 1.000 0.067(3) d . . .
C10 C Uani 0.6870(6) -0.0363(6) 0.5742(4) 1.000 0.072(4) d . . .
C11 C Uani 0.7180(6) -0.0894(5) 0.6228(4) 1.000 0.066(3) d . . .
C12 C Uani 0.7288(7) -0.1847(5) 0.6288(4) 1.000 0.081(4) d . . .
C13 C Uani 0.8222(7) -0.2170(6) 0.6062(5) 1.000 0.090(4) d . . .
C14 C Uani 0.8335(9) -0.3119(6) 0.6103(6) 1.000 0.121(6) d . . .
C15 C Uani 0.9276(12) -0.3405(10) 0.5802(8) 1.000 0.192(6) d U . .
C16 C Uani 0.8157(6) 0.2040(5) 0.5021(3) 1.000 0.057(3) d . . .
C17 C Uani 0.8771(7) 0.1327(6) 0.5065(3) 1.000 0.070(3) d . . .
C18 C Uani 0.7950(6) 0.2493(5) 0.4468(3) 1.000 0.064(3) d . . .
C19 C Uani 0.9163(7) 0.1054(6) 0.4586(3) 1.000 0.078(4) d . . .
C20 C Uani 0.8378(7) 0.2198(6) 0.3983(3) 1.000 0.073(4) d . . .
C21 C Uani 0.8998(7) 0.1462(6) 0.4049(4) 1.000 0.069(3) d . . .
C22 C Uani 0.9392(7) 0.1155(6) 0.3516(3) 1.000 0.083(4) d . . .
C23 C Uani 0.8639(6) 0.0872(5) 0.3197(3) 1.000 0.069(3) d . . .
C24 C Uani 0.9049(7) 0.0496(6) 0.2685(3) 1.000 0.083(4) d . . .
C25 C Uani 0.8278(8) 0.0242(7) 0.2343(4) 1.000 0.114(5) d . . .
C26 C Uani 0.7641(7) 0.3985(5) 0.5175(3) 1.000 0.060(3) d . . .
C27 C Uani 0.6880(7) 0.4577(6) 0.5007(3) 1.000 0.071(3) d . . .
C28 C Uani 0.8594(7) 0.4171(5) 0.4978(3) 1.000 0.063(3) d . . .
C29 C Uani 0.7055(8) 0.5357(6) 0.4653(4) 1.000 0.091(4) d . . .
C30 C Uani 0.8761(7) 0.4951(6) 0.4612(3) 1.000 0.077(3) d . . .
C31 C Uani 0.8005(8) 0.5546(6) 0.4463(4) 1.000 0.092(4) d D B .
C32 C Uani 0.8172(10) 0.6431(7) 0.4085(5) 1.000 0.130(3) d DU . .
C33 C Uani 0.7984(17) 0.7101(8) 0.4340(8) 0.600 0.123(3) d DUP B 1
C34 C Uani 0.7992(17) 0.7948(10) 0.3989(8) 0.600 0.125(3) d DUP B 1
C35 C Uani 0.8103(17) 0.8605(11) 0.4360(9) 0.600 0.133(4) d DUP B 1
C36 C Uani 0.6257(7) 0.3946(5) 0.6259(3) 1.000 0.056(3) d . . .
C37 C Uani 0.5259(8) 0.4083(5) 0.6195(3) 1.000 0.063(4) d . . .
C38 C Uani 0.6779(8) 0.4559(5) 0.6399(3) 1.000 0.071(4) d . . .
C39 C Uani 0.4784(7) 0.4841(6) 0.6253(3) 1.000 0.075(3) d . . .
C40 C Uani 0.6303(10) 0.5291(7) 0.6474(4) 1.000 0.089(5) d . . .
C41 C Uani 0.5319(10) 0.5475(5) 0.6394(4) 1.000 0.089(5) d D . .
C42 C Uani 0.4781(9) 0.6278(5) 0.6466(4) 1.000 0.121(4) d DU . .
C43 C Uani 0.4627(8) 0.6882(6) 0.5916(4) 1.000 0.111(4) d DU . .
C44 C Uani 0.5317(9) 0.7013(7) 0.5411(4) 1.000 0.143(5) d DU . .
C45 C Uani 0.5133(8) 0.7602(6) 0.4860(4) 1.000 0.099(4) d DU . .
C46 C Uani 0.5847(5) 0.2037(4) 0.6833(3) 1.000 0.049(3) d . . .
C47 C Uani 0.5696(6) 0.2450(5) 0.7293(3) 1.000 0.055(3) d . . .
C48 C Uani 0.5218(6) 0.1415(5) 0.6818(3) 1.000 0.060(3) d . . .
C49 C Uani 0.4973(6) 0.2238(5) 0.7715(3) 1.000 0.060(3) d . . .
C50 C Uani 0.4487(6) 0.1215(5) 0.7240(3) 1.000 0.068(3) d . . .
C51 C Uani 0.4337(6) 0.1627(5) 0.7699(3) 1.000 0.065(3) d . . .
C52 C Uani 0.3498(7) 0.1441(5) 0.8145(4) 1.000 0.084(4) d . . .
C53 C Uani 0.3495(6) 0.0580(5) 0.8511(3) 1.000 0.072(3) d . . .
C54 C Uani 0.2658(6) 0.0455(5) 0.8968(3) 1.000 0.073(3) d . . .
C55 C Uani 0.2629(8) -0.0437(6) 0.9326(4) 1.000 0.099(4) d . . .
C56 C Uani 0.5882(5) 0.4463(4) 0.8935(2) 1.000 0.038(2) d . . .
C57 C Uani 0.6273(5) 0.5271(4) 0.8915(2) 1.000 0.040(2) d . . .
C58 C Uani 0.6978(5) 0.5151(4) 0.9344(2) 1.000 0.040(2) d . . .
C59 C Uani 0.6997(5) 0.4281(4) 0.9647(2) 1.000 0.042(2) d . . .
C60 C Uani 0.6305(5) 0.3868(4) 0.9408(2) 1.000 0.040(2) d . . .
C61 C Uani 0.5042(5) 0.4316(4) 0.8610(3) 1.000 0.042(2) d . . .
C62 C Uani 0.5080(5) 0.4454(4) 0.8012(3) 1.000 0.050(3) d . . .
C63 C Uani 0.4194(5) 0.4029(4) 0.8906(3) 1.000 0.046(3) d . . .
C64 C Uani 0.4264(7) 0.4299(5) 0.7742(3) 1.000 0.071(3) d . . .
C65 C Uani 0.3393(6) 0.3884(5) 0.8628(3) 1.000 0.061(3) d . . .
C66 C Uani 0.3431(6) 0.4010(6) 0.8043(4) 1.000 0.073(3) d DU . .
C67 C Uani 0.2596(8) 0.3753(7) 0.7762(4) 1.000 0.120(4) d DU . .
C68 C Uani 0.2302(9) 0.4373(7) 0.7256(5) 1.000 0.145(4) d DU . .
C69 C Uani 0.1817(10) 0.5137(9) 0.7404(6) 1.000 0.153(4) d DU . .
C70 C Uani 0.147(2) 0.5679(15) 0.6855(8) 0.550 0.173(6) d DUP . 1
C71 C Uani 0.5914(6) 0.6088(4) 0.8536(2) 1.000 0.041(2) d . . .
C72 C Uani 0.4913(6) 0.6274(4) 0.8466(2) 1.000 0.045(3) d . . .
C73 C Uani 0.6538(5) 0.6708(4) 0.8283(3) 1.000 0.045(3) d . . .
C74 C Uani 0.4560(6) 0.7060(4) 0.8156(3) 1.000 0.047(3) d . . .
C75 C Uani 0.6178(6) 0.7482(4) 0.7965(3) 1.000 0.046(3) d . . .
C76 C Uani 0.5193(6) 0.7665(4) 0.7890(3) 1.000 0.045(3) d . . .
C77 C Uani 0.4794(6) 0.8504(4) 0.7538(3) 1.000 0.050(3) d . . .
C78 C Uani 0.4559(5) 0.8478(4) 0.6927(3) 1.000 0.043(3) d . . .
C79 C Uani 0.4274(6) 0.9338(4) 0.6563(3) 1.000 0.055(3) d . . .
C80 C Uani 0.4041(7) 0.9314(5) 0.5945(3) 1.000 0.069(3) d . . .
C81 C Uani 0.7494(6) 0.5815(4) 0.9526(2) 1.000 0.045(2) d . . .
C82 C Uani 0.6928(6) 0.6538(4) 0.9631(3) 1.000 0.048(3) d . . .
C83 C Uani 0.8473(6) 0.5719(5) 0.9651(3) 1.000 0.051(3) d . . .
C84 C Uani 0.7358(6) 0.7117(4) 0.9864(3) 1.000 0.052(3) d . . .
C85 C Uani 0.8891(6) 0.6313(5) 0.9875(3) 1.000 0.058(3) d . . .
C86 C Uani 0.8339(7) 0.7030(5) 0.9991(3) 1.000 0.057(3) d D . .
C87 C Uani 0.8830(7) 0.7690(6) 1.0217(4) 1.000 0.098(3) d DU . .
C88 C Uani 0.9018(10) 0.8466(7) 0.9681(5) 1.000 0.134(4) d DU . .
C89 C Uani 0.9621(11) 0.9109(8) 0.9788(5) 1.000 0.153(4) d DU . .
C90 C Uani 0.9662(10) 0.9696(8) 0.9176(6) 1.000 0.166(5) d DU . .
C91 C Uani 0.7549(5) 0.3909(4) 1.0180(3) 1.000 0.046(3) d . . .
C92 C Uani 0.7453(5) 0.4315(4) 1.0632(3) 1.000 0.050(3) d . . .
C93 C Uani 0.8068(6) 0.3124(4) 1.0249(3) 1.000 0.056(3) d . . .
C94 C Uani 0.7879(6) 0.3948(5) 1.1156(3) 1.000 0.064(3) d . . .
C95 C Uani 0.8485(6) 0.2763(5) 1.0779(3) 1.000 0.065(3) d . . .
C96 C Uani 0.8383(7) 0.3176(5) 1.1228(3) 1.000 0.067(3) d D . .
C97 C Uani 0.8892(8) 0.2805(6) 1.1795(4) 1.000 0.098(4) d DU . .
C98 C Uani 0.9910(11) 0.3212(12) 1.1742(8) 0.550 0.072(5) d DUP . 1
C99 C Uani 1.0638(12) 0.2792(11) 1.2203(6) 0.550 0.088(5) d DUP . 1
C100 C Uani 1.1216(15) 0.2061(12) 1.2014(9) 0.550 0.112(6) d DUP . 1
C101 C Uani 0.5944(5) 0.3025(4) 0.9667(3) 1.000 0.041(2) d . . .
C102 C Uani 0.5676(5) 0.2462(4) 0.9341(3) 1.000 0.047(2) d . . .
C103 C Uani 0.5748(5) 0.2814(4) 1.0259(2) 1.000 0.044(2) d . . .
C104 C Uani 0.5212(5) 0.1757(4) 0.9598(3) 1.000 0.049(3) d . . .
C105 C Uani 0.5274(5) 0.2096(4) 1.0517(3) 1.000 0.047(2) d . . .
C106 C Uani 0.4992(6) 0.1547(4) 1.0196(3) 1.000 0.050(3) d . . .
C107 C Uani 0.4444(6) 0.0777(4) 1.0456(3) 1.000 0.057(3) d . . .
C108 C Uani 0.3970(6) 0.0743(4) 1.1054(3) 1.000 0.059(3) d . . .
C109 C Uani 0.3424(7) -0.0061(5) 1.1281(3) 1.000 0.068(3) d . . .
C110 C Uani 0.3006(8) -0.0113(6) 1.1877(4) 1.000 0.096(3) d U . .
C111 C Uani 0.8946(7) 0.3301(6) 0.6289(3) 1.000 0.067(3) d . . .
C112 C Uani 0.9163(8) 0.1725(7) 0.6313(3) 1.000 0.076(4) d . . .
C113 C Uani 0.7676(6) 0.5007(5) 0.8070(3) 1.000 0.057(3) d . . .
C114 C Uani 0.8691(7) 0.4170(5) 0.8910(3) 1.000 0.062(3) d . . .
C97A C Uani 0.9527(12) 0.3329(13) 1.2054(9) 0.450 0.089(6) d DUP . 2
C97B C Uani 1.0445(15) 0.3259(13) 1.1647(8) 0.450 0.066(5) d DUP . 2
C97C C Uani 1.0932(18) 0.2383(13) 1.1715(11) 0.450 0.106(7) d DUP . 2
C32A C Uani 0.752(2) 0.7085(14) 0.3859(17) 0.400 0.184(10) d DUP B 2
C32B C Uani 0.786(3) 0.7862(16) 0.3525(13) 0.400 0.150(9) d DUP B 2
C32C C Uani 0.758(3) 0.8534(17) 0.3903(14) 0.400 0.139(8) d DUP B 2
C70A C Uani 0.0949(18) 0.528(2) 0.7034(13) 0.450 0.170(7) d DUP . 2
H7 H Uiso 0.76440 0.05460 0.69080 1.000 0.0720 c R . .
H8 H Uiso 0.66170 0.08300 0.53300 1.000 0.0770 c R . .
H9 H Uiso 0.77020 -0.08850 0.70060 1.000 0.0810 c R . .
H10X H Uiso 1.16520 0.17830 1.23090 0.550 0.1670 c RP . 1
H10Y H Uiso 1.15930 0.22640 1.16630 0.550 0.1670 c RP . 1
H10Z H Uiso 1.07700 0.16680 1.19500 0.550 0.1670 c RP . 1
H11A H Uiso 0.26740 -0.06240 1.20020 1.000 0.1440 c R . .
H11B H Uiso 0.25460 0.03650 1.18870 1.000 0.1440 c R . .
H11C H Uiso 0.35270 -0.01140 1.21290 1.000 0.1440 c R . .
H12A H Uiso 0.72040 -0.21140 0.66940 1.000 0.0970 c R . .
H12B H Uiso 0.67610 -0.20090 0.60900 1.000 0.0970 c R . .
H13A H Uiso 0.87450 -0.20190 0.62680 1.000 0.1080 c R . .
H13B H Uiso 0.83120 -0.18890 0.56600 1.000 0.1080 c R . .
H14A H Uiso 0.83260 -0.34050 0.65070 1.000 0.1450 c R . .
H14B H Uiso 0.77760 -0.32850 0.59330 1.000 0.1450 c R . .
H15A H Uiso 0.93020 -0.40060 0.58360 1.000 0.2880 c R . .
H15B H Uiso 0.98330 -0.32630 0.59780 1.000 0.2880 c R . .
H15C H Uiso 0.92880 -0.31280 0.54010 1.000 0.2880 c R . .
H17 H Uiso 0.89300 0.10180 0.54290 1.000 0.0840 c R . .
H18 H Uiso 0.75360 0.29850 0.44180 1.000 0.0760 c R . .
H19 H Uiso 0.95660 0.05560 0.46410 1.000 0.0930 c R . .
H20 H Uiso 0.82410 0.25010 0.36130 1.000 0.0880 c R . .
H22A H Uiso 0.97200 0.16080 0.32580 1.000 0.0990 c R . .
H22B H Uiso 0.98830 0.06900 0.36290 1.000 0.0990 c R . .
H23A H Uiso 0.81780 0.13490 0.30570 1.000 0.0830 c R . .
H23B H Uiso 0.82750 0.04510 0.34640 1.000 0.0830 c R . .
H24A H Uiso 0.94380 0.09070 0.24270 1.000 0.0990 c R . .
H24B H Uiso 0.94880 0.00030 0.28270 1.000 0.0990 c R . .
H25A H Uiso 0.85940 0.00100 0.20330 1.000 0.1710 c R . .
H25B H Uiso 0.78530 0.07280 0.21880 1.000 0.1710 c R . .
H25C H Uiso 0.78970 -0.01750 0.25910 1.000 0.1710 c R . .
H27 H Uiso 0.62380 0.44540 0.51320 1.000 0.0850 c R . .
H28 H Uiso 0.91200 0.37790 0.50880 1.000 0.0770 c R . .
H29 H Uiso 0.65310 0.57520 0.45440 1.000 0.1090 c R . .
H30 H Uiso 0.93980 0.50660 0.44680 1.000 0.0920 c R . .
H32K H Uiso 0.88540 0.64290 0.39380 0.600 0.1560 c RP A 1
H32L H Uiso 0.77640 0.65190 0.37560 0.600 0.1560 c RP A 1
H33A H Uiso 0.84610 0.70500 0.46320 0.600 0.1470 c RP B 1
H33B H Uiso 0.73410 0.70470 0.45400 0.600 0.1470 c RP B 1
H34A H Uiso 0.73830 0.80880 0.37880 0.600 0.1500 c RP B 1
H34B H Uiso 0.85340 0.79720 0.37010 0.600 0.1500 c RP B 1
H35A H Uiso 0.80970 0.91610 0.41160 0.600 0.1990 c RP B 1
H35B H Uiso 0.87150 0.84780 0.45490 0.600 0.1990 c RP B 1
H35C H Uiso 0.75660 0.85840 0.46450 0.600 0.1990 c RP B 1
H37 H Uiso 0.49060 0.36640 0.61110 1.000 0.0760 c R . .
H38 H Uiso 0.74550 0.44670 0.64400 1.000 0.0860 c R . .
H39 H Uiso 0.41110 0.49400 0.62000 1.000 0.0900 c R . .
H40 H Uiso 0.66590 0.56870 0.65850 1.000 0.1070 c R . .
H42A H Uiso 0.41450 0.61570 0.66620 1.000 0.1450 c R . .
H42B H Uiso 0.51480 0.65350 0.67090 1.000 0.1450 c R . .
H43A H Uiso 0.40180 0.67470 0.57800 1.000 0.1330 c R . .
H43B H Uiso 0.44930 0.74300 0.60130 1.000 0.1330 c R . .
H44A H Uiso 0.54700 0.64620 0.53200 1.000 0.1710 c R . .
H44B H Uiso 0.59200 0.71690 0.55420 1.000 0.1710 c R . .
H45A H Uiso 0.56990 0.75780 0.45990 1.000 0.1480 c R . .
H45B H Uiso 0.50120 0.81660 0.49230 1.000 0.1480 c R . .
H45C H Uiso 0.45690 0.74490 0.46970 1.000 0.1480 c R . .
H47 H Uiso 0.60960 0.28770 0.73130 1.000 0.0660 c R . .
H48 H Uiso 0.52940 0.11290 0.65180 1.000 0.0720 c R . .
H49 H Uiso 0.49060 0.25130 0.80210 1.000 0.0710 c R . .
H50 H Uiso 0.40790 0.07940 0.72190 1.000 0.0810 c R . .
H52A H Uiso 0.34920 0.18360 0.83970 1.000 0.1000 c R . .
H52B H Uiso 0.28870 0.15580 0.79460 1.000 0.1000 c R . .
H53A H Uiso 0.41140 0.04470 0.87000 1.000 0.0860 c R . .
H53B H Uiso 0.34580 0.01820 0.82650 1.000 0.0860 c R . .
H54A H Uiso 0.27110 0.08360 0.92240 1.000 0.0880 c R . .
H54B H Uiso 0.20390 0.06110 0.87800 1.000 0.0880 c R . .
H55A H Uiso 0.20850 -0.04630 0.96060 1.000 0.1490 c R . .
H55B H Uiso 0.32330 -0.05950 0.95210 1.000 0.1490 c R . .
H55C H Uiso 0.25520 -0.08180 0.90790 1.000 0.1490 c R . .
H62 H Uiso 0.56410 0.46480 0.77960 1.000 0.0600 c R . .
H63 H Uiso 0.41600 0.39300 0.93070 1.000 0.0550 c R . .
H64 H Uiso 0.42880 0.43950 0.73410 1.000 0.0850 c R . .
H65 H Uiso 0.28260 0.37000 0.88420 1.000 0.0730 c R . .
H67A H Uiso 0.27880 0.32190 0.76530 1.000 0.1440 c R . .
H67B H Uiso 0.20370 0.36690 0.80380 1.000 0.1440 c R . .
H68A H Uiso 0.18560 0.41290 0.70470 1.000 0.1740 c R . .
H68B H Uiso 0.28790 0.45190 0.70030 1.000 0.1740 c R . .
H69K H Uiso 0.22760 0.54250 0.75730 0.550 0.1840 c RP . 1
H69L H Uiso 0.12650 0.49990 0.76790 0.550 0.1840 c RP . 1
H70A H Uiso 0.11310 0.61880 0.69310 0.550 0.2590 c RP . 1
H70B H Uiso 0.10310 0.53800 0.66880 0.550 0.2590 c RP . 1
H70C H Uiso 0.20260 0.58190 0.65910 0.550 0.2590 c RP . 1
H72 H Uiso 0.44730 0.58700 0.86290 1.000 0.0540 c R . .
H73 H Uiso 0.72130 0.66040 0.83280 1.000 0.0540 c R . .
H74 H Uiso 0.38840 0.71800 0.81270 1.000 0.0560 c R . .
H75 H Uiso 0.66170 0.78840 0.77980 1.000 0.0550 c R . .
H77A H Uiso 0.52740 0.89180 0.75190 1.000 0.0610 c R . .
H77B H Uiso 0.41990 0.86930 0.77350 1.000 0.0610 c R . .
H78A H Uiso 0.51310 0.82290 0.67420 1.000 0.0520 c R . .
H78B H Uiso 0.40230 0.81160 0.69440 1.000 0.0520 c R . .
H79A H Uiso 0.48090 0.97000 0.65480 1.000 0.0660 c R . .
H79B H Uiso 0.37010 0.95850 0.67470 1.000 0.0660 c R . .
H80A H Uiso 0.38620 0.98770 0.57360 1.000 0.1040 c R . .
H80B H Uiso 0.35050 0.89650 0.59560 1.000 0.1040 c R . .
H80C H Uiso 0.46120 0.90860 0.57560 1.000 0.1040 c R . .
H82 H Uiso 0.62670 0.66230 0.95440 1.000 0.0580 c R . .
H83 H Uiso 0.88590 0.52470 0.95850 1.000 0.0620 c R . .
H84 H Uiso 0.69710 0.75840 0.99370 1.000 0.0620 c R . .
H85 H Uiso 0.95570 0.62360 0.99520 1.000 0.0690 c R . .
H87A H Uiso 0.94500 0.74510 1.03820 1.000 0.1170 c R . .
H87B H Uiso 0.84070 0.78820 1.05150 1.000 0.1170 c R . .
H88A H Uiso 0.93300 0.82400 0.93620 1.000 0.1610 c R . .
H88B H Uiso 0.83830 0.87380 0.95580 1.000 0.1610 c R . .
H89A H Uiso 1.02710 0.88730 0.99060 1.000 0.1830 c R . .
H89B H Uiso 0.93080 0.94000 1.00750 1.000 0.1830 c R . .
H90A H Uiso 1.00840 1.01410 0.91710 1.000 0.2490 c R . .
H90B H Uiso 0.90110 0.99360 0.90800 1.000 0.2490 c R . .
H90C H Uiso 0.99170 0.93740 0.88980 1.000 0.2490 c R . .
H92 H Uiso 0.71020 0.48390 1.05890 1.000 0.0600 c R . .
H93 H Uiso 0.81380 0.28410 0.99470 1.000 0.0670 c R . .
H94 H Uiso 0.78170 0.42330 1.14570 1.000 0.0770 c R . .
H95 H Uiso 0.88350 0.22380 1.08270 1.000 0.0780 c R . .
H97K H Uiso 0.89950 0.21950 1.18510 0.550 0.1170 c RP . 1
H97L H Uiso 0.84910 0.29390 1.21200 0.550 0.1170 c RP . 1
H98A H Uiso 1.02200 0.31940 1.13650 0.550 0.0860 c RP . 1
H98B H Uiso 0.97840 0.38020 1.17600 0.550 0.0860 c RP . 1
H99A H Uiso 1.10840 0.32000 1.22560 0.550 0.1060 c RP . 1
H99B H Uiso 1.02820 0.25940 1.25680 0.550 0.1060 c RP . 1
H102 H Uiso 0.58180 0.25740 0.89440 1.000 0.0570 c R . .
H103 H Uiso 0.59400 0.31620 1.04880 1.000 0.0530 c R . .
H104 H Uiso 0.50340 0.14020 0.93700 1.000 0.0590 c R . .
H105 H Uiso 0.51420 0.19790 1.09150 1.000 0.0560 c R . .
H10 H Uiso 0.66680 -0.05890 0.54460 1.000 0.0870 c R . .
H10A H Uiso 0.48990 0.02820 1.04700 1.000 0.0690 c R . .
H10B H Uiso 0.39340 0.07410 1.01990 1.000 0.0690 c R . .
H10C H Uiso 0.35080 0.12330 1.10450 1.000 0.0710 c R . .
H10D H Uiso 0.44740 0.07670 1.13170 1.000 0.0710 c R . .
H10E H Uiso 0.28970 -0.00710 1.10290 1.000 0.0810 c R . .
H10F H Uiso 0.38780 -0.05510 1.12720 1.000 0.0810 c R . .
H32A H Uiso 0.71050 0.72220 0.41780 0.400 0.2210 c RP B 2
H32B H Uiso 0.70970 0.68730 0.36190 0.400 0.2210 c RP B 2
H32C H Uiso 0.75340 0.80230 0.31620 0.400 0.1800 c RP B 2
H32D H Uiso 0.85630 0.78070 0.34440 0.400 0.1800 c RP B 2
H32E H Uiso 0.78500 0.90590 0.37170 0.400 0.2090 c RP B 2
H32F H Uiso 0.78540 0.83370 0.42760 0.400 0.2090 c RP B 2
H32G H Uiso 0.68800 0.86180 0.39490 0.400 0.2090 c RP B 2
H32M H Uiso 0.85790 0.66780 0.43140 0.400 0.1560 d RP A 2
H32N H Uiso 0.85980 0.63200 0.37620 0.400 0.1560 d RP A 2
H69M H Uiso 0.22460 0.55980 0.72930 0.450 0.1840 d RP . 2
H69N H Uiso 0.16550 0.50480 0.78160 0.450 0.1840 d RP . 2
H70D H Uiso 0.05590 0.57780 0.70910 0.450 0.2560 c RP . 2
H70E H Uiso 0.05580 0.48020 0.71380 0.450 0.2560 c RP . 2
H70F H Uiso 0.11740 0.53530 0.66360 0.450 0.2560 c RP . 2
H97A H Uiso 0.96540 0.30790 1.24550 0.450 0.1070 c RP . 2
H97B H Uiso 0.92520 0.39070 1.20190 0.450 0.1070 c RP . 2
H97C H Uiso 1.02550 0.34550 1.12520 0.450 0.0790 c RP . 2
H97D H Uiso 1.09200 0.36310 1.17170 0.450 0.0790 c RP . 2
H97E H Uiso 1.14730 0.23830 1.14340 0.450 0.1580 c RP . 2
H97F H Uiso 1.04630 0.20050 1.16570 0.450 0.1580 c RP . 2
H97G H Uiso 1.11720 0.22000 1.20960 0.450 0.1580 c RP . 2
H97M H Uiso 0.83840 0.26030 1.20860 0.450 0.1170 d RP . 2
H97N H Uiso 0.93030 0.23120 1.17330 0.450 0.1170 d 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 P1 2.299(2) . . yes
Se1 P4A 2.254(14) . . yes
Se1 P4B 2.234(13) . . yes
Se2A Se2B 0.205(10) . . yes
Se2A P2 2.320(17) . . yes
Se2A P2B 2.049(15) . . yes
Se2A P4A 2.088(16) . . yes
Se2A P4B 2.542(15) . . yes
Se2B P2 2.415(16) . . yes
Se2B P2B 2.139(14) . . yes
Se2B P4A 1.906(17) . . yes
Se2B P4B 2.357(16) . . yes
Se3 P3 2.304(2) . . yes
Se3 P4A 2.299(13) . . yes
Se3 P4B 2.234(14) . . yes
Fe1 P1 2.3211(19) . . yes
Fe1 C1 2.129(7) . . yes
Fe1 C2 2.137(7) . . yes
Fe1 C3 2.103(8) . . yes
Fe1 C4 2.126(7) . . yes
Fe1 C5 2.208(7) . . yes
Fe1 C111 1.750(10) . . yes
Fe1 C112 1.769(11) . . yes
Fe2 P3 2.298(2) . . yes
Fe2 C56 2.126(7) . . yes
Fe2 C57 2.134(7) . . yes
Fe2 C58 2.110(6) . . yes
Fe2 C59 2.127(5) . . yes
Fe2 C60 2.176(6) . . yes
Fe2 C113 1.768(7) . . yes
Fe2 C114 1.764(10) . . yes
P1 P2 2.122(13) . . yes
P1 P2B 2.247(7) . . yes
P2 P2B 0.293(18) . . yes
P2 P3 2.179(12) . . yes
P2B P3 2.148(10) . . yes
P4A P4B 0.46(2) . . yes
O1 C111 1.151(12) . . yes
O2 C112 1.154(14) . . yes
O3 C113 1.148(9) . . yes
O4 C114 1.112(12) . . yes
C1 C2 1.464(10) . . no
C1 C5 1.416(10) . . no
C1 C6 1.486(9) . . no
C2 C3 1.425(12) . . no
C2 C16 1.477(11) . . no
C3 C4 1.450(10) . . no
C3 C26 1.517(11) . . no
C4 C5 1.452(10) . . no
C4 C36 1.505(12) . . no
C5 C46 1.474(10) . . no
C6 C7 1.388(10) . . no
C6 C8 1.402(10) . . no
C7 C9 1.364(12) . . no
C8 C10 1.353(13) . . no
C9 C11 1.406(12) . . no
C10 C11 1.351(13) . . no
C11 C12 1.521(12) . . no
C12 C13 1.450(14) . . no
C13 C14 1.521(14) . . no
C14 C15 1.52(2) . . no
C16 C17 1.360(13) . . no
C16 C18 1.393(10) . . no
C17 C19 1.371(11) . . no
C18 C20 1.416(11) . . no
C19 C21 1.328(12) . . no
C20 C21 1.391(14) . . no
C21 C22 1.511(12) . . no
C22 C23 1.478(12) . . no
C23 C24 1.531(11) . . no
C24 C25 1.509(14) . . no
C26 C27 1.371(13) . . no
C26 C28 1.387(13) . . no
C27 C29 1.389(13) . . no
C28 C30 1.399(12) . . no
C29 C31 1.380(15) . . no
C30 C31 1.362(14) . . no
C31 C32 1.547(15) . . no
C32 C33 1.358(19) . . no
C32 C32A 1.37(3) . . no
C32A C32B 1.43(4) . . no
C32B C32C 1.57(4) . . no
C33 C34 1.45(2) . . no
C34 C35 1.55(3) . . no
C36 C37 1.374(14) . . no
C36 C38 1.383(13) . . no
C37 C39 1.373(13) . . no
C38 C40 1.348(15) . . no
C39 C41 1.422(14) . . no
C40 C41 1.367(19) . . no
C41 C42 1.480(13) . . no
C42 C43 1.469(13) . . no
C43 C44 1.463(14) . . no
C44 C45 1.466(14) . . no
C46 C48 1.389(11) . . no
C46 C47 1.400(10) . . no
C47 C49 1.367(11) . . no
C48 C50 1.372(11) . . no
C49 C51 1.382(12) . . no
C50 C51 1.396(11) . . no
C51 C52 1.509(12) . . no
C52 C53 1.478(12) . . no
C53 C54 1.516(11) . . no
C54 C55 1.515(13) . . no
C56 C61 1.489(9) . . no
C56 C57 1.451(9) . . no
C56 C60 1.431(8) . . no
C57 C71 1.497(9) . . no
C57 C58 1.420(8) . . no
C58 C59 1.439(9) . . no
C58 C81 1.492(10) . . no
C59 C91 1.501(9) . . no
C59 C60 1.420(9) . . no
C60 C101 1.485(9) . . no
C61 C63 1.374(10) . . no
C61 C62 1.388(10) . . no
C62 C64 1.390(11) . . no
C63 C65 1.377(11) . . no
C64 C66 1.363(12) . . no
C65 C66 1.359(12) . . no
C66 C67 1.492(14) . . no
C67 C68 1.445(15) . . no
C68 C69 1.458(19) . . no
C69 C70A 1.50(3) . . no
C69 C70 1.49(3) . . no
C71 C73 1.384(10) . . no
C71 C72 1.386(11) . . no
C72 C74 1.392(9) . . no
C73 C75 1.387(10) . . no
C74 C76 1.383(10) . . no
C75 C76 1.366(12) . . no
C76 C77 1.514(10) . . no
C77 C78 1.519(10) . . no
C78 C79 1.509(10) . . no
C79 C80 1.534(10) . . no
C81 C82 1.410(10) . . no
C81 C83 1.376(11) . . no
C82 C84 1.381(10) . . no
C83 C85 1.380(11) . . no
C84 C86 1.380(13) . . no
C85 C86 1.402(12) . . no
C86 C87 1.522(13) . . no
C87 C88 1.608(15) . . no
C88 C89 1.459(19) . . no
C89 C90 1.555(18) . . no
C91 C93 1.388(10) . . no
C91 C92 1.374(10) . . no
C92 C94 1.399(10) . . no
C93 C95 1.404(10) . . no
C94 C96 1.361(12) . . no
C95 C96 1.375(11) . . no
C96 C97 1.537(12) . . no
C97 C97A 1.51(2) . . no
C97 C98 1.575(19) . . no
C97A C97B 1.54(3) . . no
C97B C97C 1.50(3) . . no
C98 C99 1.54(2) . . no
C99 C100 1.51(3) . . no
C101 C103 1.386(8) . . no
C101 C102 1.408(10) . . no
C102 C104 1.361(10) . . no
C103 C105 1.385(9) . . no
C104 C106 1.405(10) . . no
C105 C106 1.388(10) . . no
C106 C107 1.506(10) . . no
C7 H7 0.9300 . . no
C107 C108 1.513(10) . . no
C8 H8 0.9300 . . no
C108 C109 1.536(11) . . no
C109 C110 1.478(12) . . 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 H32K 0.9700 . . no
C32 H32L 0.9700 . . no
C32 H32M 0.9700 . . no
C32 H32N 0.9700 . . no
C32A H32A 0.9700 . . no
C32A H32B 0.9700 . . no
C32B H32C 0.9700 . . no
C32B H32D 0.9700 . . no
C32C H32G 0.9600 . . no
C32C H32E 0.9600 . . no
C32C H32F 0.9600 . . 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 H42B 0.9700 . . no
C42 H42A 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
C44 H44B 0.9700 . . no
C44 H44A 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 H54B 0.9700 . . no
C54 H54A 0.9700 . . no
C55 H55B 0.9600 . . no
C55 H55A 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
C68 H68A 0.9700 . . no
C68 H68B 0.9700 . . no
C69 H69K 0.9700 . . no
C69 H69N 0.9700 . . no
C69 H69M 0.9700 . . no
C69 H69L 0.9700 . . no
C70 H70A 0.9600 . . no
C70 H70C 0.9600 . . no
C70 H70B 0.9600 . . no
C70A H70F 0.9600 . . no
C70A H70E 0.9600 . . no
C70A H70D 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 H79B 0.9700 . . no
C79 H79A 0.9700 . . no
C80 H80B 0.9600 . . no
C80 H80A 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 H90B 0.9600 . . no
C90 H90C 0.9600 . . no
C90 H90A 0.9600 . . no
C92 H92 0.9300 . . no
C93 H93 0.9300 . . no
C94 H94 0.9300 . . no
C95 H95 0.9300 . . no
C97 H97N 0.9700 . . no
C97 H97M 0.9700 . . no
C97 H97K 0.9700 . . no
C97 H97L 0.9700 . . no
C97A H97A 0.9700 . . no
C97A H97B 0.9700 . . no
C97B H97D 0.9700 . . no
C97B H97C 0.9700 . . no
C97C H97E 0.9600 . . no
C97C H97F 0.9600 . . no
C97C H97G 0.9600 . . no
C98 H98A 0.9700 . . no
C98 H98B 0.9700 . . no
C99 H99A 0.9700 . . no
C99 H99B 0.9700 . . no
C100 H10Z 0.9600 . . no
C100 H10Y 0.9600 . . no
C100 H10X 0.9600 . . no
C102 H102 0.9300 . . no
C103 H103 0.9300 . . no
C104 H104 0.9300 . . no
C105 H105 0.9300 . . no
C107 H10B 0.9700 . . no
C107 H10A 0.9700 . . no
C108 H10D 0.9700 . . no
C108 H10C 0.9700 . . no
C109 H10F 0.9700 . . no
C109 H10E 0.9700 . . no
C110 H11C 0.9600 . . no
C110 H11A 0.9600 . . no
C110 H11B 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
P1 Se1 P4A 96.1(3) . . . yes
P1 Se1 P4B 104.5(4) . . . yes
Se2B Se2A P2 115(3) . . . yes
Se2B Se2A P2B 114(3) . . . yes
P2 Se2A P4A 93.5(5) . . . yes
P2 Se2A P4B 95.1(5) . . . yes
P2B Se2A P4A 92.4(5) . . . yes
P2B Se2A P4B 94.0(5) . . . yes
Se2A Se2B P2 60(3) . . . yes
Se2A Se2B P2B 61(3) . . . yes
Se2A Se2B P4A 151(3) . . . yes
Se2A Se2B P4B 153(3) . . . yes
P2 Se2B P4A 95.5(6) . . . yes
P2 Se2B P4B 97.6(5) . . . yes
P2B Se2B P4A 95.0(5) . . . yes
P2B Se2B P4B 97.1(5) . . . yes
P3 Se3 P4A 98.9(4) . . . yes
P3 Se3 P4B 110.0(3) . . . yes
P1 Fe1 C1 110.7(2) . . . yes
P1 Fe1 C2 150.8(2) . . . yes
P1 Fe1 C3 142.0(2) . . . yes
P1 Fe1 C4 102.4(2) . . . yes
P1 Fe1 C5 88.43(19) . . . yes
P1 Fe1 C111 88.9(2) . . . yes
P1 Fe1 C112 90.4(2) . . . yes
C1 Fe1 C2 40.1(3) . . . yes
C1 Fe1 C3 65.6(3) . . . yes
C1 Fe1 C4 65.5(3) . . . yes
C1 Fe1 C5 38.0(3) . . . yes
C1 Fe1 C111 158.7(3) . . . yes
C1 Fe1 C112 95.3(4) . . . yes
C2 Fe1 C3 39.3(3) . . . yes
C2 Fe1 C4 67.1(3) . . . yes
C2 Fe1 C5 66.1(3) . . . yes
C2 Fe1 C111 119.6(3) . . . yes
C2 Fe1 C112 94.1(4) . . . yes
C3 Fe1 C4 40.1(3) . . . yes
C3 Fe1 C5 65.5(3) . . . yes
C3 Fe1 C111 94.0(3) . . . yes
C3 Fe1 C112 127.2(3) . . . yes
C4 Fe1 C5 39.1(3) . . . yes
C4 Fe1 C111 103.2(4) . . . yes
C4 Fe1 C112 159.6(4) . . . yes
C5 Fe1 C111 140.0(4) . . . yes
C5 Fe1 C112 127.3(4) . . . yes
C111 Fe1 C112 92.6(5) . . . yes
P3 Fe2 C56 96.32(18) . . . yes
P3 Fe2 C57 132.63(19) . . . yes
P3 Fe2 C58 157.27(19) . . . yes
P3 Fe2 C59 120.70(19) . . . yes
P3 Fe2 C60 91.68(18) . . . yes
P3 Fe2 C113 89.7(3) . . . yes
P3 Fe2 C114 91.4(3) . . . yes
C56 Fe2 C57 39.8(3) . . . yes
C56 Fe2 C58 66.5(2) . . . yes
C56 Fe2 C59 65.7(2) . . . yes
C56 Fe2 C60 38.8(2) . . . yes
C56 Fe2 C113 107.3(3) . . . yes
C56 Fe2 C114 157.8(3) . . . yes
C57 Fe2 C58 39.1(2) . . . yes
C57 Fe2 C59 65.6(2) . . . yes
C57 Fe2 C60 65.2(2) . . . yes
C57 Fe2 C113 89.4(3) . . . yes
C57 Fe2 C114 135.9(3) . . . yes
C58 Fe2 C59 39.7(2) . . . yes
C58 Fe2 C60 65.6(2) . . . yes
C58 Fe2 C113 109.1(3) . . . yes
C58 Fe2 C114 99.8(3) . . . yes
C59 Fe2 C60 38.5(2) . . . yes
C59 Fe2 C113 148.8(3) . . . yes
C59 Fe2 C114 92.5(3) . . . yes
C60 Fe2 C113 146.1(3) . . . yes
C60 Fe2 C114 120.4(3) . . . yes
C113 Fe2 C114 93.5(4) . . . yes
Se1 P1 Fe1 109.71(9) . . . yes
Se1 P1 P2 106.1(4) . . . yes
Se1 P1 P2B 99.2(3) . . . yes
Fe1 P1 P2 104.7(3) . . . yes
Fe1 P1 P2B 108.3(2) . . . yes
Se2A P2 P1 105.2(6) . . . yes
Se2A P2 P3 100.5(5) . . . yes
Se2B P2 P1 102.9(6) . . . yes
Se2B P2 P3 97.2(5) . . . yes
P1 P2 P2B 112(3) . . . yes
P1 P2 P3 98.6(5) . . . yes
P2B P2 P3 80(3) . . . yes
Se2A P2B P1 110.4(4) . . . yes
Se2A P2B P2 156(3) . . . yes
Se2A P2B P3 111.0(5) . . . yes
Se2B P2B P1 108.2(4) . . . yes
Se2B P2B P2 159(3) . . . yes
Se2B P2B P3 107.2(5) . . . yes
P1 P2B P2 61(3) . . . yes
P1 P2B P3 95.7(4) . . . yes
P2 P2B P3 92(3) . . . yes
Se3 P3 Fe2 110.56(9) . . . yes
Se3 P3 P2 102.9(4) . . . yes
Se3 P3 P2B 97.8(3) . . . yes
Fe2 P3 P2 111.4(4) . . . yes
Fe2 P3 P2B 108.44(18) . . . yes
Se1 P4A Se2A 103.5(6) . . . yes
Se1 P4A Se2B 105.9(7) . . . yes
Se1 P4A Se3 100.3(5) . . . yes
Se1 P4A P4B 82(2) . . . yes
Se2A P4A Se3 109.6(6) . . . yes
Se2A P4A P4B 171(3) . . . yes
Se2B P4A Se3 110.0(7) . . . yes
Se2B P4A P4B 169(3) . . . yes
Se3 P4A P4B 76(2) . . . yes
Se1 P4B Se2A 90.9(4) . . . yes
Se1 P4B Se2B 92.8(5) . . . yes
Se1 P4B Se3 103.0(6) . . . yes
Se1 P4B P4A 87(2) . . . yes
Se2A P4B Se3 97.1(6) . . . yes
Se2B P4B Se3 97.5(6) . . . yes
Se3 P4B P4A 92(2) . . . yes
Fe1 C1 C2 70.2(4) . . . yes
Fe1 C1 C5 74.0(4) . . . yes
Fe1 C1 C6 127.2(5) . . . yes
C2 C1 C5 110.7(6) . . . no
C2 C1 C6 122.9(6) . . . no
C5 C1 C6 126.2(6) . . . no
Fe1 C2 C1 69.7(4) . . . yes
Fe1 C2 C3 69.1(4) . . . yes
Fe1 C2 C16 131.1(6) . . . yes
C1 C2 C3 105.0(6) . . . no
C1 C2 C16 127.0(7) . . . no
C3 C2 C16 127.6(7) . . . no
Fe1 C3 C2 71.7(4) . . . yes
Fe1 C3 C4 70.8(4) . . . yes
Fe1 C3 C26 128.7(6) . . . yes
C2 C3 C4 110.1(7) . . . no
C2 C3 C26 128.9(7) . . . no
C4 C3 C26 120.8(7) . . . no
Fe1 C4 C3 69.1(4) . . . yes
Fe1 C4 C5 73.5(4) . . . yes
Fe1 C4 C36 133.8(6) . . . yes
C3 C4 C5 107.2(7) . . . no
C3 C4 C36 124.5(7) . . . no
C5 C4 C36 126.7(6) . . . no
Fe1 C5 C1 68.0(4) . . . yes
Fe1 C5 C4 67.4(4) . . . yes
Fe1 C5 C46 134.0(5) . . . yes
C1 C5 C4 106.8(6) . . . no
C1 C5 C46 128.5(6) . . . no
C4 C5 C46 124.4(6) . . . no
C1 C6 C7 122.0(7) . . . no
C1 C6 C8 120.4(6) . . . no
C7 C6 C8 117.6(7) . . . no
C6 C7 C9 120.4(7) . . . no
C6 C8 C10 120.8(7) . . . no
C7 C9 C11 121.2(7) . . . no
C8 C10 C11 122.4(8) . . . no
C9 C11 C10 117.6(8) . . . no
C9 C11 C12 120.0(8) . . . no
C10 C11 C12 122.2(8) . . . no
C11 C12 C13 114.8(8) . . . no
C12 C13 C14 115.6(9) . . . no
C13 C14 C15 113.1(11) . . . no
C2 C16 C17 124.1(7) . . . no
C2 C16 C18 118.3(7) . . . no
C17 C16 C18 117.4(7) . . . no
C16 C17 C19 121.6(7) . . . no
C16 C18 C20 119.4(8) . . . no
C17 C19 C21 123.6(9) . . . no
C18 C20 C21 121.2(7) . . . no
C19 C21 C20 116.8(8) . . . no
C19 C21 C22 124.4(9) . . . no
C20 C21 C22 118.8(8) . . . no
C21 C22 C23 114.8(8) . . . no
C22 C23 C24 114.7(7) . . . no
C23 C24 C25 114.7(8) . . . no
C3 C26 C27 118.2(8) . . . no
C3 C26 C28 122.9(8) . . . no
C27 C26 C28 118.9(8) . . . no
C26 C27 C29 121.0(9) . . . no
C26 C28 C30 119.7(8) . . . no
C27 C29 C31 120.1(9) . . . no
C28 C30 C31 121.0(9) . . . no
C29 C31 C30 119.2(9) . . . no
C29 C31 C32 118.5(10) . . . no
C30 C31 C32 122.2(10) . . . no
C31 C32 C33 117.1(12) . . . no
C31 C32 C32A 131.2(16) . . . no
C32 C32A C32B 121(3) . . . no
C32A C32B C32C 106(3) . . . no
C32 C33 C34 119.4(16) . . . no
C33 C34 C35 111.5(16) . . . no
C37 C36 C38 120.2(8) . . . no
C4 C36 C38 120.9(8) . . . no
C4 C36 C37 118.5(7) . . . no
C36 C37 C39 119.9(9) . . . no
C36 C38 C40 119.7(10) . . . no
C37 C39 C41 120.1(9) . . . no
C38 C40 C41 122.7(11) . . . no
C39 C41 C40 117.4(9) . . . no
C39 C41 C42 118.8(11) . . . no
C40 C41 C42 123.8(10) . . . no
C41 C42 C43 113.1(8) . . . no
C42 C43 C44 126.2(10) . . . no
C43 C44 C45 125.2(10) . . . no
C5 C46 C48 120.7(6) . . . no
C5 C46 C47 122.0(6) . . . no
C47 C46 C48 117.1(7) . . . no
C46 C47 C49 121.4(7) . . . no
C46 C48 C50 121.0(7) . . . no
C47 C49 C51 121.8(7) . . . no
C48 C50 C51 121.9(8) . . . no
C49 C51 C52 121.3(7) . . . no
C50 C51 C52 121.8(7) . . . no
C49 C51 C50 116.8(7) . . . no
C51 C52 C53 117.7(7) . . . no
C52 C53 C54 114.5(7) . . . no
C53 C54 C55 114.5(7) . . . no
Fe2 C56 C61 132.2(4) . . . yes
C57 C56 C60 107.5(5) . . . no
C57 C56 C61 126.2(5) . . . no
C60 C56 C61 125.2(6) . . . no
Fe2 C56 C57 70.4(4) . . . yes
Fe2 C56 C60 72.5(4) . . . yes
Fe2 C57 C56 69.8(4) . . . yes
C56 C57 C58 108.0(5) . . . no
C56 C57 C71 124.5(6) . . . no
C58 C57 C71 127.3(6) . . . no
Fe2 C57 C58 69.5(4) . . . yes
Fe2 C57 C71 130.1(4) . . . yes
Fe2 C58 C57 71.4(3) . . . yes
C57 C58 C59 107.7(6) . . . no
Fe2 C58 C59 70.8(3) . . . yes
Fe2 C58 C81 130.8(5) . . . yes
C59 C58 C81 124.3(5) . . . no
C57 C58 C81 127.3(6) . . . no
Fe2 C59 C60 72.6(3) . . . yes
Fe2 C59 C58 69.5(3) . . . yes
C58 C59 C91 125.2(6) . . . no
Fe2 C59 C91 130.3(5) . . . yes
C58 C59 C60 108.7(5) . . . no
C60 C59 C91 125.6(6) . . . no
Fe2 C60 C101 136.5(5) . . . yes
C56 C60 C59 108.0(5) . . . no
Fe2 C60 C59 68.9(3) . . . yes
C59 C60 C101 125.9(5) . . . no
C56 C60 C101 125.2(6) . . . no
Fe2 C60 C56 68.7(3) . . . yes
C56 C61 C62 122.4(6) . . . no
C62 C61 C63 118.0(6) . . . no
C56 C61 C63 119.6(6) . . . no
C61 C62 C64 118.8(6) . . . no
C61 C63 C65 122.1(7) . . . no
C62 C64 C66 122.4(7) . . . no
C63 C65 C66 120.1(7) . . . no
C64 C66 C65 118.6(8) . . . no
C65 C66 C67 118.5(8) . . . no
C64 C66 C67 122.7(8) . . . no
C66 C67 C68 112.6(9) . . . no
C67 C68 C69 112.0(10) . . . no
C68 C69 C70A 100.9(16) . . . no
C68 C69 C70 106.3(13) . . . no
C57 C71 C72 119.9(6) . . . no
C57 C71 C73 122.5(7) . . . no
C72 C71 C73 117.4(6) . . . no
C71 C72 C74 120.6(7) . . . no
C71 C73 C75 121.4(7) . . . no
C72 C74 C76 121.4(7) . . . no
C73 C75 C76 121.4(7) . . . no
C74 C76 C75 117.7(7) . . . no
C74 C76 C77 120.5(7) . . . no
C75 C76 C77 121.8(7) . . . no
C76 C77 C78 114.2(6) . . . no
C77 C78 C79 113.2(6) . . . no
C78 C79 C80 113.3(6) . . . no
C58 C81 C83 123.2(6) . . . no
C82 C81 C83 118.3(7) . . . no
C58 C81 C82 118.2(7) . . . no
C81 C82 C84 119.8(7) . . . no
C81 C83 C85 120.9(7) . . . no
C82 C84 C86 122.6(7) . . . no
C83 C85 C86 121.8(8) . . . no
C84 C86 C87 122.8(7) . . . no
C85 C86 C87 120.5(8) . . . no
C84 C86 C85 116.6(7) . . . no
C86 C87 C88 107.6(7) . . . no
C87 C88 C89 116.0(10) . . . no
C88 C89 C90 99.8(10) . . . no
C92 C91 C93 119.3(6) . . . no
C59 C91 C93 121.4(6) . . . no
C59 C91 C92 118.9(6) . . . no
C91 C92 C94 120.6(6) . . . no
C91 C93 C95 119.3(7) . . . no
C92 C94 C96 120.4(7) . . . no
C93 C95 C96 120.8(7) . . . no
C94 C96 C97 119.6(7) . . . no
C94 C96 C95 119.6(7) . . . no
C95 C96 C97 120.7(8) . . . no
C96 C97 C97A 121.2(11) . . . no
C96 C97 C98 106.7(9) . . . no
C97 C97A C97B 96.7(15) . . . no
C97A C97B C97C 114.2(18) . . . no
C97 C98 C99 115.4(14) . . . no
C98 C99 C100 109.3(14) . . . no
C60 C101 C102 123.7(6) . . . no
C60 C101 C103 118.6(6) . . . no
C102 C101 C103 117.2(6) . . . no
C101 C102 C104 120.9(6) . . . no
C101 C103 C105 121.4(6) . . . no
C102 C104 C106 122.2(6) . . . no
C103 C105 C106 121.5(6) . . . no
C104 C106 C107 120.1(6) . . . no
C105 C106 C107 123.2(6) . . . no
C104 C106 C105 116.6(6) . . . no
C6 C7 H7 120.00 . . . no
C9 C7 H7 120.00 . . . no
C106 C107 C108 116.2(6) . . . no
C6 C8 H8 120.00 . . . no
C107 C108 C109 112.4(6) . . . no
C10 C8 H8 120.00 . . . no
C108 C109 C110 112.2(7) . . . 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
Fe1 C111 O1 176.9(7) . . . yes
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
Fe1 C112 O2 177.5(7) . . . yes
C11 C12 H12A 109.00 . . . no
H12A C12 H12B 107.00 . . . no
C13 C12 H12B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
Fe2 C113 O3 175.3(7) . . . yes
C12 C13 H13A 108.00 . . . no
C12 C13 H13B 108.00 . . . no
C14 C13 H13A 108.00 . . . no
C14 C13 H13B 108.00 . . . no
Fe2 C114 O4 175.3(7) . . . 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 110.00 . . . no
H15A C15 H15C 109.00 . . . 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 118.00 . . . no
C21 C19 H19 118.00 . . . 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 108.00 . . . 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 108.00 . . . no
C25 C24 H24B 109.00 . . . no
H24A C24 H24B 107.00 . . . no
C24 C25 H25A 110.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 110.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27 119.00 . . . no
C29 C27 H27 120.00 . . . 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 120.00 . . . no
C31 C30 H30 119.00 . . . no
C31 C32 H32K 108.00 . . . no
C31 C32 H32L 108.00 . . . no
C31 C32 H32M 104.00 . . . no
C31 C32 H32N 104.00 . . . no
C33 C32 H32K 108.00 . . . no
C33 C32 H32L 108.00 . . . no
H32K C32 H32L 107.00 . . . no
C32A C32 H32M 104.00 . . . no
C32A C32 H32N 106.00 . . . no
H32M C32 H32N 106.00 . . . no
C32B C32A H32A 107.00 . . . no
C32 C32A H32A 107.00 . . . no
C32 C32A H32B 107.00 . . . no
C32B C32A H32B 107.00 . . . no
H32A C32A H32B 107.00 . . . no
C32C C32B H32C 110.00 . . . no
C32A C32B H32C 110.00 . . . no
C32A C32B H32D 111.00 . . . no
C32C C32B H32D 111.00 . . . no
H32C C32B H32D 109.00 . . . no
C32B C32C H32E 109.00 . . . no
C32B C32C H32F 109.00 . . . no
C32B C32C H32G 110.00 . . . no
H32E C32C H32F 109.00 . . . no
H32E C32C H32G 110.00 . . . no
H32F C32C H32G 110.00 . . . no
C32 C33 H33A 108.00 . . . no
C34 C33 H33A 107.00 . . . no
C34 C33 H33B 107.00 . . . no
H33A C33 H33B 107.00 . . . no
C32 C33 H33B 107.00 . . . 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
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 120.00 . . . no
C40 C38 H38 120.00 . . . no
C37 C39 H39 120.00 . . . no
C41 C39 H39 120.00 . . . no
C38 C40 H40 119.00 . . . no
C41 C40 H40 119.00 . . . 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
C41 C42 H42A 109.00 . . . no
C42 C43 H43B 106.00 . . . no
C44 C43 H43A 106.00 . . . no
C42 C43 H43A 106.00 . . . no
H43A C43 H43B 106.00 . . . no
C44 C43 H43B 106.00 . . . no
C43 C44 H44A 106.00 . . . no
C43 C44 H44B 106.00 . . . no
C45 C44 H44B 106.00 . . . no
H44A C44 H44B 106.00 . . . no
C45 C44 H44A 106.00 . . . no
C44 C45 H45C 110.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 110.00 . . . no
H45B C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 110.00 . . . no
C46 C47 H47 119.00 . . . no
C49 C47 H47 119.00 . . . no
C50 C48 H48 119.00 . . . no
C46 C48 H48 120.00 . . . 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
C53 C52 H52A 108.00 . . . no
C51 C52 H52A 108.00 . . . no
C53 C52 H52B 108.00 . . . no
H52A C52 H52B 107.00 . . . no
C51 C52 H52B 108.00 . . . no
C52 C53 H53B 109.00 . . . no
C54 C53 H53A 109.00 . . . no
C52 C53 H53A 109.00 . . . no
H53A C53 H53B 108.00 . . . no
C54 C53 H53B 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C55 C54 H54A 109.00 . . . no
C55 C54 H54B 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C53 C54 H54B 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C54 C55 H55C 110.00 . . . no
C54 C55 H55A 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 110.00 . . . no
H55B C55 H55C 109.00 . . . no
C61 C62 H62 121.00 . . . no
C64 C62 H62 121.00 . . . no
C61 C63 H63 119.00 . . . no
C65 C63 H63 119.00 . . . no
C62 C64 H64 119.00 . . . no
C66 C64 H64 119.00 . . . no
C63 C65 H65 120.00 . . . no
C66 C65 H65 120.00 . . . no
C66 C67 H67A 109.00 . . . 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
C67 C68 H68B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C69 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C67 C68 H68A 109.00 . . . no
C68 C69 H69L 110.00 . . . no
C68 C69 H69M 110.00 . . . no
C68 C69 H69K 110.00 . . . no
C70 C69 H69K 110.00 . . . no
C70 C69 H69L 111.00 . . . no
H69K C69 H69L 109.00 . . . no
C70A C69 H69M 111.00 . . . no
C70A C69 H69N 115.00 . . . no
H69M C69 H69N 109.00 . . . no
C68 C69 H69N 111.00 . . . no
H70B C70 H70C 109.00 . . . no
C69 C70 H70C 109.00 . . . no
C69 C70 H70A 110.00 . . . no
C69 C70 H70B 109.00 . . . no
H70A C70 H70B 110.00 . . . no
H70A C70 H70C 109.00 . . . no
C69 C70A H70E 109.00 . . . no
C69 C70A H70D 109.00 . . . no
H70D C70A H70E 110.00 . . . no
H70D C70A H70F 109.00 . . . no
C69 C70A H70F 109.00 . . . no
H70E C70A H70F 110.00 . . . no
C71 C72 H72 120.00 . . . no
C74 C72 H72 120.00 . . . no
C71 C73 H73 119.00 . . . no
C75 C73 H73 119.00 . . . no
C72 C74 H74 119.00 . . . no
C76 C74 H74 119.00 . . . no
C76 C75 H75 119.00 . . . no
C73 C75 H75 119.00 . . . no
C76 C77 H77A 109.00 . . . no
H77A C77 H77B 108.00 . . . no
C76 C77 H77B 109.00 . . . no
C78 C77 H77A 109.00 . . . no
C78 C77 H77B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
C79 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78B 109.00 . . . no
C77 C78 H78A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
C78 C79 H79A 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
H80B C80 H80C 109.00 . . . no
H80A C80 H80C 109.00 . . . no
C81 C82 H82 120.00 . . . no
C84 C82 H82 120.00 . . . no
C85 C83 H83 119.00 . . . no
C81 C83 H83 120.00 . . . no
C86 C84 H84 119.00 . . . no
C82 C84 H84 119.00 . . . no
C83 C85 H85 119.00 . . . no
C86 C85 H85 119.00 . . . no
H87A C87 H87B 108.00 . . . no
C86 C87 H87A 110.00 . . . no
C86 C87 H87B 110.00 . . . no
C88 C87 H87A 110.00 . . . no
C88 C87 H87B 110.00 . . . no
C87 C88 H88B 108.00 . . . no
C89 C88 H88A 108.00 . . . no
C87 C88 H88A 108.00 . . . no
H88A C88 H88B 107.00 . . . no
C89 C88 H88B 108.00 . . . no
C90 C89 H89B 112.00 . . . no
C90 C89 H89A 112.00 . . . no
C88 C89 H89A 112.00 . . . no
C88 C89 H89B 112.00 . . . no
H89A C89 H89B 110.00 . . . no
C89 C90 H90A 110.00 . . . no
C89 C90 H90B 110.00 . . . no
C89 C90 H90C 110.00 . . . 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 120.00 . . . no
C96 C94 H94 120.00 . . . no
C96 C95 H95 120.00 . . . no
C93 C95 H95 120.00 . . . no
C98 C97 H97L 110.00 . . . no
H97K C97 H97L 109.00 . . . no
C96 C97 H97K 110.00 . . . no
C96 C97 H97L 110.00 . . . no
C96 C97 H97M 107.00 . . . no
C96 C97 H97N 107.00 . . . no
C98 C97 H97K 110.00 . . . no
C97A C97 H97M 107.00 . . . no
C97A C97 H97N 107.00 . . . no
H97M C97 H97N 107.00 . . . no
C97 C97A H97A 112.00 . . . no
C97 C97A H97B 112.00 . . . no
C97B C97A H97A 112.00 . . . no
C97B C97A H97B 112.00 . . . no
H97A C97A H97B 110.00 . . . no
C97A C97B H97D 109.00 . . . no
H97C C97B H97D 108.00 . . . no
C97C C97B H97C 109.00 . . . no
C97C C97B H97D 109.00 . . . no
C97A C97B H97C 109.00 . . . no
C97B C97C H97G 110.00 . . . no
H97E C97C H97F 109.00 . . . no
H97E C97C H97G 110.00 . . . no
H97F C97C H97G 110.00 . . . no
C97B C97C H97F 109.00 . . . no
C97B C97C H97E 109.00 . . . no
C97 C98 H98A 108.00 . . . no
H98A C98 H98B 107.00 . . . no
C99 C98 H98B 109.00 . . . no
C97 C98 H98B 108.00 . . . no
C99 C98 H98A 108.00 . . . no
C98 C99 H99A 110.00 . . . no
C100 C99 H99B 110.00 . . . no
C98 C99 H99B 110.00 . . . no
C100 C99 H99A 110.00 . . . no
H99A C99 H99B 108.00 . . . no
C99 C100 H10Z 109.00 . . . no
C99 C100 H10X 109.00 . . . no
C99 C100 H10Y 110.00 . . . no
H10X C100 H10Y 110.00 . . . no
H10X C100 H10Z 109.00 . . . no
H10Y C100 H10Z 109.00 . . . no
C104 C102 H102 120.00 . . . no
C101 C102 H102 119.00 . . . no
C101 C103 H103 119.00 . . . 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 H10A 108.00 . . . no
C106 C107 H10B 108.00 . . . no
C108 C107 H10A 108.00 . . . no
C108 C107 H10B 108.00 . . . no
H10A C107 H10B 107.00 . . . no
C107 C108 H10C 109.00 . . . no
C109 C108 H10D 109.00 . . . no
C107 C108 H10D 109.00 . . . no
C109 C108 H10C 109.00 . . . no
H10C C108 H10D 108.00 . . . no
C110 C109 H10F 109.00 . . . no
C108 C109 H10E 109.00 . . . no
C108 C109 H10F 109.00 . . . no
C110 C109 H10E 109.00 . . . no
H10E C109 H10F 108.00 . . . no
C109 C110 H11A 109.00 . . . no
C109 C110 H11B 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

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
P4A Se1 P4B Se2A -6(2) . . . . no
P1 Se1 P4B Se2B -52.2(5) . . . . no
P4A Se1 P4B Se2B -7(2) . . . . no
P1 Se1 P4B Se3 46.1(5) . . . . no
P4A Se1 P4B Se3 92(2) . . . . no
P1 Se1 P4B P4A -46(2) . . . . no
P4B Se1 P4A Se2A 173(3) . . . . no
P1 Se1 P4A Se2B -52.6(6) . . . . no
P4A Se1 P1 Fe1 132.0(4) . . . . no
P4B Se1 P1 Fe1 140.3(4) . . . . no
P4A Se1 P1 P2 19.4(5) . . . . no
P4B Se1 P1 P2 27.8(5) . . . . no
P4A Se1 P1 P2B 18.6(4) . . . . no
P4B Se1 P1 P2B 27.0(5) . . . . no
P1 Se1 P4A P4B 136(2) . . . . no
P1 Se1 P4B Se2A -51.4(4) . . . . no
P4B Se1 P4A Se2B 171(3) . . . . no
P1 Se1 P4A Se2A -51.4(5) . . . . no
P4B Se1 P4A Se3 -74(2) . . . . no
P1 Se1 P4A Se3 61.8(4) . . . . no
Se2B Se2A P2B P3 41(3) . . . . no
P2 Se2A P2B P3 170(7) . . . . no
P4A Se2A Se2B P2B -39(7) . . . . no
P4A Se2A Se2B P4B 1.9(12) . . . . no
P4A Se2A P2B P3 56.7(5) . . . . no
P4B Se2A Se2B P2B -40(7) . . . . no
P4B Se2A P2B P3 56.5(4) . . . . no
P4B Se2A Se2B P2 -38(7) . . . . no
P4A Se2A Se2B P2 -36(7) . . . . no
P4A Se2A P2B P2 -113(7) . . . . no
P4B Se2A P2B P2 -113(7) . . . . no
P2 Se2A Se2B P2B -2.5(4) . . . . no
P2 Se2A Se2B P4A 36(7) . . . . no
P2 Se2A Se2B P4B 38(7) . . . . no
P2B Se2A Se2B P2 2.5(4) . . . . no
P2B Se2A Se2B P4A 39(7) . . . . no
P2B Se2A Se2B P4B 40(7) . . . . no
Se2B Se2A P4B Se1 -157(7) . . . . no
P2 Se2A P4B Se1 57.2(5) . . . . no
P2B Se2A P4B Se1 59.9(5) . . . . no
P4A Se2A P4B Se1 54(18) . . . . no
P4B Se2A Se2B P4A -1.9(12) . . . . no
P4B Se2A P2B P1 -48.4(5) . . . . no
Se2B Se2A P2B P2 -129(8) . . . . no
Se2B Se2A P2 P3 42(3) . . . . no
P2 Se2A P4B Se3 -46.0(5) . . . . no
P2B Se2A P4B Se3 -43.3(5) . . . . no
P4A Se2A P4B Se3 -49(18) . . . . no
Se2B Se2A P4B P4A 149.00 . . . . no
P2 Se2A P4B P4A 3(18) . . . . no
P2B Se2A P4B P4A 6(18) . . . . no
P4A Se2A P2 Se2B 15(3) . . . . no
P4B Se2A P2 Se2B 15(3) . . . . no
Se2B Se2A P2 P1 -60(3) . . . . no
P2B Se2A P2 P1 -112(7) . . . . no
P4A Se2A P2 P1 -44.4(6) . . . . no
P2 Se2A P4B Se2B -146(7) . . . . no
P2B Se2A P4B Se2B -143(7) . . . . no
P4A Se2A P4B Se2B -149.00 . . . . no
Se2B Se2A P4B Se3 100(7) . . . . no
P2B Se2A P4A Se1 61.4(5) . . . . no
P4B Se2A P4A Se1 -124(18) . . . . no
P2 Se2A P4A Se2B -148(6) . . . . no
P2B Se2A P4A Se2B -145(6) . . . . no
P4B Se2A P4A Se2B 29(19) . . . . no
Se2B Se2A P4A Se3 100(6) . . . . no
P2 Se2A P4A Se3 -47.6(6) . . . . no
P2B Se2A P4A Se3 -44.9(6) . . . . no
P4B Se2A P4A Se3 130(18) . . . . no
Se2B Se2A P4A Se1 -154(6) . . . . no
P2 Se2A P2B Se2B 129(8) . . . . no
P4A Se2A P2B Se2B 16(3) . . . . no
P4B Se2A P2B Se2B 16(3) . . . . no
Se2B Se2A P2B P1 -64(3) . . . . no
P2 Se2A P2B P1 65(7) . . . . no
P4A Se2A P2B P1 -48.2(6) . . . . no
P4B Se2A P2 P2B 67(7) . . . . no
P2 Se2A P4A Se1 58.7(6) . . . . no
P4B Se2A P2 P3 57.4(6) . . . . no
P2B Se2A P2 P3 -10(7) . . . . no
P4A Se2A P2 P3 57.5(6) . . . . no
P4B Se2A P2 P1 -44.5(6) . . . . no
P2B Se2A P2 Se2B -52(8) . . . . no
P4A Se2A P2 P2B 67(7) . . . . no
Se2B Se2A P2 P2B 52(8) . . . . no
P2B Se2B P4A Se3 -47.4(6) . . . . no
Se2A Se2B P4A Se1 27(6) . . . . no
P4A Se2B P2B Se2A -162(3) . . . . no
P4B Se2B P2B Se2A -163(3) . . . . no
Se2A Se2B P2B P1 117(3) . . . . no
P2 Se2B P2B Se2A -61(9) . . . . no
Se2A Se2B P4A Se3 -81(6) . . . . no
P2 Se2B P4A Se3 -49.9(7) . . . . no
Se2A Se2B P2B P3 -140(3) . . . . no
P4B Se2B P4A Se3 122(14) . . . . no
P4B Se2B P2 P3 58.3(6) . . . . no
P2 Se2B P4B P4A 8(14) . . . . no
P2B Se2B P2 Se2A 118(9) . . . . no
P4A Se2B P2 Se2A -163(3) . . . . no
P4B Se2B P2 Se2A -164(3) . . . . no
Se2A Se2B P2 P1 121(3) . . . . no
P2B Se2B P2 P1 -121(9) . . . . no
P4A Se2B P2 P1 -42.0(7) . . . . no
P4B Se2B P2 P1 -42.3(6) . . . . no
Se2A Se2B P2 P2B -118(9) . . . . no
P4A Se2B P2 P2B 79(8) . . . . no
P4B Se2B P2 P2B 79(8) . . . . no
Se2A Se2B P2 P3 -138(3) . . . . no
P2B Se2B P2 P3 -21(8) . . . . no
P4A Se2B P2 P3 58.6(6) . . . . no
Se2A Se2B P4B P4A -24(16) . . . . no
P2 Se2B P2B P1 56(8) . . . . no
P2B Se2B P4B P4A 11(14) . . . . no
P4B Se2B P2B P3 56.8(5) . . . . no
Se2A Se2B P4B Se1 23(7) . . . . no
P2 Se2B P4B Se1 55.9(6) . . . . no
P2B Se2B P4B Se1 58.4(5) . . . . no
P4A Se2B P4B Se1 48(14) . . . . no
P2B Se2B P4B Se3 -45.2(5) . . . . no
P4A Se2B P2B P1 -45.0(6) . . . . no
P4B Se2B P2B P1 -45.4(5) . . . . no
Se2A Se2B P2B P2 61(9) . . . . no
P4A Se2B P2B P2 -101(8) . . . . no
P4B Se2B P2B P2 -102(8) . . . . no
P4A Se2B P4B Se3 -56(14) . . . . no
P2 Se2B P4B Se3 -47.6(6) . . . . no
P2 Se2B P4A Se1 57.7(6) . . . . no
P2 Se2B P2B P3 158(8) . . . . no
P4A Se2B P2B P3 57.2(6) . . . . no
P2 Se2B P4A Se2A 31(6) . . . . no
P2B Se2B P4A Se2A 33(6) . . . . no
P4B Se2B P4A Se2A -157(15) . . . . no
Se2A Se2B P4B Se3 -80(7) . . . . no
P2 Se2B P4B Se2A 33(7) . . . . no
P2B Se2B P4A Se1 60.2(6) . . . . no
P4B Se2B P4A Se1 -130(14) . . . . no
P2B Se2B P4B Se2A 35(7) . . . . no
P4A Se2B P4B Se2A 24(16) . . . . no
P4B Se3 P3 P2 14.2(5) . . . . no
P4B Se3 P4A Se1 79(2) . . . . no
P3 Se3 P4A Se1 -86.9(4) . . . . no
P4B Se3 P3 Fe2 -104.9(4) . . . . no
P4A Se3 P3 P2B 11.3(4) . . . . no
P4A Se3 P4B Se1 -87(2) . . . . no
P3 Se3 P4B Se2A 20.7(5) . . . . no
P4A Se3 P4B Se2A 6(2) . . . . no
P3 Se3 P4B Se2B 22.8(5) . . . . no
P4B Se3 P4A Se2A -173(3) . . . . no
P3 Se3 P4A Se2B 24.4(7) . . . . no
P4B Se3 P4A Se2B -170(3) . . . . no
P4B Se3 P3 P2B 8.2(5) . . . . no
P3 Se3 P4B Se1 -71.9(5) . . . . no
P4A Se3 P4B Se2B 8(2) . . . . no
P3 Se3 P4A Se2A 21.5(6) . . . . no
P4A Se3 P3 P2 17.2(5) . . . . no
P4A Se3 P3 Fe2 -101.8(4) . . . . no
P3 Se3 P4B P4A 15(3) . . . . no
P3 Se3 P4A P4B -166(2) . . . . no
C111 Fe1 P1 P2B 26.3(5) . . . . no
C3 Fe1 P1 Se1 -176.1(4) . . . . no
C1 Fe1 P1 Se1 107.4(2) . . . . no
C2 Fe1 P1 P2 -135.9(6) . . . . no
C4 Fe1 C5 C46 -116.7(8) . . . . no
C111 Fe1 C5 C46 -91.1(8) . . . . no
C3 Fe1 C5 C46 -156.1(7) . . . . no
C112 Fe1 C3 C26 -87.6(8) . . . . no
C2 Fe1 P1 P2B -142.1(6) . . . . no
C112 Fe1 C5 C46 84.7(7) . . . . no
P1 Fe1 C1 C2 177.6(4) . . . . no
C3 Fe1 C1 C2 38.7(4) . . . . no
C4 Fe1 C1 C2 82.9(5) . . . . no
C1 Fe1 P1 P2 -139.1(5) . . . . no
C1 Fe1 P1 P2B -145.3(4) . . . . no
C2 Fe1 P1 Se1 110.6(5) . . . . no
C2 Fe1 C5 C46 160.7(7) . . . . no
P1 Fe1 C2 C1 -4.7(7) . . . . no
C3 Fe1 C2 C1 -115.9(6) . . . . no
C4 Fe1 C2 C1 -78.6(4) . . . . no
C5 Fe1 C2 C1 -35.9(4) . . . . no
C111 Fe1 C2 C1 -171.3(5) . . . . no
C112 Fe1 C2 C1 93.4(5) . . . . no
P1 Fe1 C1 C5 58.0(4) . . . . no
C5 Fe1 P1 Se1 138.90(19) . . . . no
C5 Fe1 P1 P2 -107.6(5) . . . . no
C5 Fe1 P1 P2B -113.8(4) . . . . no
C111 Fe1 P1 Se1 -81.0(3) . . . . no
C111 Fe1 P1 P2 32.5(5) . . . . no
P1 Fe1 C2 C16 -126.6(6) . . . . no
C1 Fe1 C2 C16 -121.9(9) . . . . no
C3 Fe1 C2 C16 122.2(9) . . . . no
C4 Fe1 C2 C16 159.5(8) . . . . no
C5 Fe1 C2 C16 -157.8(8) . . . . no
C111 Fe1 C2 C16 66.9(9) . . . . no
C112 Fe1 C2 C16 -28.5(8) . . . . no
C5 Fe1 C4 C36 125.5(9) . . . . no
C111 Fe1 C4 C36 -37.9(8) . . . . no
C112 Fe1 C4 C36 -178.1(9) . . . . no
C4 Fe1 P1 P2 -70.9(5) . . . . no
C4 Fe1 P1 P2B -77.0(4) . . . . no
C112 Fe1 C3 C2 37.9(7) . . . . no
P1 Fe1 C3 C4 -12.5(7) . . . . no
C1 Fe1 C3 C4 80.4(5) . . . . no
C5 Fe1 C1 C2 119.6(6) . . . . no
C111 Fe1 C1 C2 21.4(11) . . . . no
C112 Fe1 C1 C2 -90.0(5) . . . . no
C112 Fe1 P1 Se1 11.6(4) . . . . no
C2 Fe1 C1 C5 -119.6(6) . . . . no
C3 Fe1 C1 C5 -80.9(4) . . . . no
P1 Fe1 C3 C2 -132.4(4) . . . . no
C3 Fe1 P1 P2 -62.7(6) . . . . no
C3 Fe1 P1 P2B -68.8(5) . . . . no
C4 Fe1 P1 Se1 175.7(2) . . . . no
C111 Fe1 C3 C26 8.7(8) . . . . no
C2 Fe1 C4 C3 -36.6(5) . . . . no
C5 Fe1 C4 C3 -116.3(6) . . . . no
C111 Fe1 C4 C3 80.3(5) . . . . no
C112 Fe1 C4 C3 -59.9(11) . . . . no
C2 Fe1 C3 C4 119.9(7) . . . . no
C5 Fe1 C3 C4 38.4(4) . . . . no
C111 Fe1 C3 C4 -105.9(5) . . . . no
C3 Fe1 C4 C5 116.3(6) . . . . no
C112 Fe1 P1 P2 125.1(6) . . . . no
C112 Fe1 P1 P2B 118.9(5) . . . . no
P1 Fe1 C5 C46 -4.6(6) . . . . no
C1 Fe1 C5 C46 122.9(8) . . . . no
C4 Fe1 C3 C26 114.6(9) . . . . no
C5 Fe1 C3 C26 153.0(8) . . . . no
C1 Fe1 C4 C3 -80.6(5) . . . . no
C112 Fe1 C1 C5 150.4(4) . . . . no
P1 Fe1 C1 C6 -65.6(6) . . . . no
C2 Fe1 C1 C6 116.8(8) . . . . no
C3 Fe1 C1 C6 155.5(7) . . . . no
P1 Fe1 C4 C5 -71.6(4) . . . . no
C1 Fe1 C4 C5 35.7(4) . . . . no
C2 Fe1 C4 C5 79.7(4) . . . . no
C112 Fe1 C1 C6 26.9(7) . . . . no
C111 Fe1 C4 C5 -163.4(4) . . . . no
C112 Fe1 C4 C5 56.4(11) . . . . no
P1 Fe1 C4 C36 53.9(7) . . . . no
C1 Fe1 C4 C36 161.2(8) . . . . no
C4 Fe1 C1 C5 -36.7(4) . . . . no
P1 Fe1 C4 C3 172.2(4) . . . . no
C111 Fe1 C1 C5 -98.3(10) . . . . no
C1 Fe1 C3 C26 -165.1(8) . . . . no
P1 Fe1 C5 C4 112.1(4) . . . . no
C1 Fe1 C5 C4 -120.4(6) . . . . no
C1 Fe1 C3 C2 -39.5(4) . . . . no
C4 Fe1 C1 C6 -160.2(7) . . . . no
C5 Fe1 C1 C6 -123.5(8) . . . . no
C111 Fe1 C1 C6 138.2(10) . . . . no
C1 Fe1 C2 C3 115.9(6) . . . . no
C111 Fe1 C3 C2 134.2(5) . . . . no
C4 Fe1 C2 C3 37.3(5) . . . . no
C2 Fe1 C5 C4 -82.6(5) . . . . no
C3 Fe1 C5 C4 -39.4(4) . . . . no
C2 Fe1 C4 C36 -154.8(8) . . . . no
C3 Fe1 C4 C36 -118.2(9) . . . . no
C2 Fe1 C3 C26 -125.5(9) . . . . no
P1 Fe1 C3 C26 102.1(7) . . . . no
C4 Fe1 C3 C2 -119.9(7) . . . . no
C5 Fe1 C2 C3 80.1(5) . . . . no
C111 Fe1 C2 C3 -55.3(6) . . . . no
C112 Fe1 C3 C4 157.8(6) . . . . no
C5 Fe1 C3 C2 -81.5(5) . . . . no
P1 Fe1 C2 C3 111.3(5) . . . . no
C4 Fe1 C5 C1 120.4(6) . . . . no
C112 Fe1 C2 C3 -150.6(5) . . . . no
C3 Fe1 C5 C1 81.1(4) . . . . no
C112 Fe1 C5 C4 -158.6(4) . . . . no
P1 Fe1 C5 C1 -127.5(4) . . . . no
C111 Fe1 C5 C4 25.6(6) . . . . no
C112 Fe1 C5 C1 -38.2(5) . . . . no
C111 Fe1 C5 C1 146.0(5) . . . . no
C2 Fe1 C5 C1 37.8(4) . . . . no
C113 Fe2 C57 C58 -122.2(4) . . . . no
C59 Fe2 P3 Se3 -55.2(2) . . . . no
C58 Fe2 P3 Se3 -81.3(5) . . . . no
C59 Fe2 P3 P2 -168.9(5) . . . . no
C58 Fe2 C57 C71 122.1(8) . . . . no
C58 Fe2 P3 P2B 172.6(5) . . . . no
C114 Fe2 C57 C58 -27.7(6) . . . . no
C60 Fe2 C58 C59 37.0(4) . . . . no
C59 Fe2 P3 P2B -161.4(4) . . . . no
C60 Fe2 P3 P2B 171.9(4) . . . . no
C56 Fe2 C57 C71 -118.6(7) . . . . no
C57 Fe2 C60 C101 158.3(7) . . . . no
C59 Fe2 C57 C71 160.7(7) . . . . no
C58 Fe2 P3 P2 165.0(6) . . . . no
C57 Fe2 C58 C59 117.2(5) . . . . no
C113 Fe2 C58 C59 -179.2(4) . . . . no
P3 Fe2 C57 C71 -89.1(6) . . . . no
C114 Fe2 C58 C59 -82.0(4) . . . . no
P3 Fe2 C58 C81 155.4(4) . . . . no
C56 Fe2 C58 C81 -161.2(6) . . . . no
C57 Fe2 C58 C81 -123.7(7) . . . . no
C60 Fe2 P3 Se3 -81.95(18) . . . . no
C57 Fe2 P3 Se3 -139.1(2) . . . . no
C57 Fe2 P3 P2 107.2(5) . . . . no
C114 Fe2 C59 C91 -17.0(7) . . . . no
C60 Fe2 C59 C91 122.3(8) . . . . no
C113 Fe2 C57 C71 -0.1(7) . . . . no
C113 Fe2 P3 Se3 132.0(3) . . . . no
C56 Fe2 C58 C59 79.7(4) . . . . no
C56 Fe2 P3 P2B 133.2(3) . . . . no
C113 Fe2 P3 P2 18.2(5) . . . . no
C113 Fe2 P3 P2B 25.8(4) . . . . no
C57 Fe2 P3 P2B 114.8(4) . . . . no
C60 Fe2 C57 C58 81.1(4) . . . . no
C56 Fe2 C59 C60 36.4(4) . . . . no
C57 Fe2 C59 C60 80.3(4) . . . . no
C59 Fe2 C58 C81 119.2(7) . . . . no
C60 Fe2 P3 P2 164.3(4) . . . . no
C113 Fe2 C59 C91 -117.9(8) . . . . no
C114 Fe2 C58 C81 37.2(6) . . . . no
C56 Fe2 C60 C101 119.2(8) . . . . no
P3 Fe2 C58 C57 -80.9(5) . . . . no
C114 Fe2 C57 C71 94.4(7) . . . . no
C58 Fe2 C59 C91 -119.4(8) . . . . no
C58 Fe2 C60 C101 -158.5(7) . . . . no
C113 Fe2 C58 C57 63.6(5) . . . . no
C114 Fe2 C58 C57 160.8(4) . . . . no
P3 Fe2 C58 C59 36.3(7) . . . . no
C113 Fe2 C60 C56 -6.0(7) . . . . no
C114 Fe2 C60 C56 169.4(4) . . . . no
P3 Fe2 C60 C59 141.6(4) . . . . no
C58 Fe2 C59 C60 118.3(6) . . . . no
C60 Fe2 C58 C81 156.2(6) . . . . no
C113 Fe2 C58 C81 -60.0(6) . . . . no
P3 Fe2 C59 C91 76.1(6) . . . . no
C60 Fe2 C57 C71 -156.8(7) . . . . no
C114 Fe2 C60 C59 49.0(5) . . . . no
P3 Fe2 C60 C101 21.2(6) . . . . no
C57 Fe2 C59 C91 -157.4(7) . . . . no
C59 Fe2 C58 C57 -117.2(5) . . . . no
C60 Fe2 C58 C57 -80.2(4) . . . . no
C59 Fe2 C60 C101 -120.4(8) . . . . no
C113 Fe2 C60 C101 113.3(8) . . . . no
C114 Fe2 P3 Se3 38.5(3) . . . . no
C114 Fe2 P3 P2 -75.3(5) . . . . no
C114 Fe2 P3 P2B -67.7(4) . . . . no
C114 Fe2 C56 C61 -146.7(8) . . . . no
C113 Fe2 C59 C60 119.8(7) . . . . no
C114 Fe2 C59 C60 -139.3(4) . . . . no
C58 Fe2 C60 C59 -38.1(4) . . . . no
C113 Fe2 C60 C59 -126.4(6) . . . . no
P3 Fe2 C56 C60 84.8(3) . . . . no
C57 Fe2 C56 C60 -116.6(4) . . . . no
C56 Fe2 C58 C57 -37.5(3) . . . . no
C58 Fe2 C56 C60 -79.7(4) . . . . no
C59 Fe2 C56 C60 -36.1(4) . . . . no
C56 Fe2 P3 Se3 -120.62(16) . . . . no
C56 Fe2 P3 P2 125.6(4) . . . . no
P3 Fe2 C57 C58 148.8(3) . . . . no
C56 Fe2 C57 C58 119.3(4) . . . . no
C59 Fe2 C57 C58 38.6(4) . . . . no
P3 Fe2 C59 C60 -46.3(4) . . . . no
C56 Fe2 C60 C59 -120.4(5) . . . . no
C57 Fe2 C60 C59 -81.3(4) . . . . no
C60 Fe2 C56 C57 116.6(4) . . . . no
C113 Fe2 C56 C57 -66.9(4) . . . . no
C114 Fe2 C56 C57 91.8(9) . . . . no
C58 Fe2 C60 C56 82.3(4) . . . . no
C56 Fe2 C59 C91 158.7(7) . . . . no
P3 Fe2 C56 C57 -158.6(2) . . . . no
C114 Fe2 C59 C58 102.4(5) . . . . no
C113 Fe2 C56 C60 176.5(4) . . . . no
P3 Fe2 C60 C56 -98.0(3) . . . . no
C57 Fe2 C60 C56 39.1(4) . . . . no
C59 Fe2 C57 C56 -80.7(3) . . . . no
C114 Fe2 C60 C101 -71.4(7) . . . . no
C59 Fe2 C60 C56 120.4(5) . . . . no
C58 Fe2 C56 C61 158.3(7) . . . . no
C113 Fe2 C56 C61 54.6(7) . . . . no
C59 Fe2 C56 C57 80.5(3) . . . . no
C58 Fe2 C57 C56 -119.3(4) . . . . no
C56 Fe2 C59 C58 -81.9(4) . . . . no
C60 Fe2 C57 C56 -38.2(3) . . . . no
P3 Fe2 C59 C58 -164.6(3) . . . . no
C113 Fe2 C57 C56 118.6(4) . . . . no
C59 Fe2 C56 C61 -158.1(7) . . . . no
P3 Fe2 C57 C56 29.5(3) . . . . no
C113 Fe2 C59 C58 1.5(8) . . . . no
C60 Fe2 C59 C58 -118.3(6) . . . . no
C57 Fe2 C56 C61 121.5(7) . . . . no
C60 Fe2 C56 C61 -122.0(8) . . . . no
C58 Fe2 C56 C57 36.9(3) . . . . no
C114 Fe2 C57 C56 -147.0(4) . . . . no
C57 Fe2 C59 C58 -38.0(4) . . . . no
P3 Fe2 C56 C61 -37.2(6) . . . . no
C114 Fe2 C56 C60 -24.7(10) . . . . no
P2 P1 P2B Se2B -160(4) . . . . no
Fe1 P1 P2 Se2A -101.9(4) . . . . no
Fe1 P1 P2B P2 59(4) . . . . no
Fe1 P1 P2B Se2B -101.3(4) . . . . no
P2 P1 P2B P3 89(4) . . . . no
Se1 P1 P2B P2 174(4) . . . . no
Se1 P1 P2B Se2B 13.1(4) . . . . no
Fe1 P1 P2 Se2B -105.8(4) . . . . no
P2 P1 P2B Se2A -156(4) . . . . no
Se1 P1 P2 P3 -89.3(5) . . . . no
Se1 P1 P2B P3 -97.1(3) . . . . no
Fe1 P1 P2 P3 154.7(4) . . . . no
Se1 P1 P2B Se2A 17.9(5) . . . . no
P2B P1 P2 Se2B 17(3) . . . . no
P2B P1 P2 P3 -83(3) . . . . no
P2B P1 P2 Se2A 21(3) . . . . no
Fe1 P1 P2 P2B -123(4) . . . . no
Se1 P1 P2 Se2A 14.1(5) . . . . no
Fe1 P1 P2B Se2A -96.5(4) . . . . no
Se1 P1 P2 Se2B 10.2(5) . . . . no
Fe1 P1 P2B P3 148.5(3) . . . . no
Se1 P1 P2 P2B -7(4) . . . . no
Se2B P2 P2B Se2A 11(2) . . . . no
P1 P2 P3 P2B 111(3) . . . . no
P3 P2 P2B Se2A 170(7) . . . . no
P3 P2 P2B Se2B 159(8) . . . . no
P3 P2 P2B P1 95.3(16) . . . . no
Se2A P2 P2B P3 -170(7) . . . . no
Se2B P2 P3 P2B 6(2) . . . . no
P2B P2 P3 Se3 -50(3) . . . . no
P1 P2 P2B P3 -95.3(16) . . . . no
Se2A P2 P2B P1 -75(7) . . . . no
Se2B P2 P3 Fe2 75.2(5) . . . . no
Se2B P2 P2B P1 -64(9) . . . . no
Se2B P2 P3 Se3 -43.3(5) . . . . no
Se2A P2 P3 Se3 -46.3(5) . . . . no
P2B P2 P3 Fe2 69(3) . . . . no
Se2A P2 P3 P2B 3(2) . . . . no
P1 P2 P3 Fe2 179.5(3) . . . . no
P1 P2 P2B Se2A 75(7) . . . . no
Se2B P2 P2B P3 -159(8) . . . . no
P1 P2 P2B Se2B 64(9) . . . . no
P1 P2 P3 Se3 61.0(5) . . . . no
Se2A P2 P2B Se2B -11(2) . . . . no
Se2A P2 P3 Fe2 72.2(5) . . . . no
Se2B P2B P3 Se3 -41.1(3) . . . . no
P2 P2B P3 Se3 131(3) . . . . no
Se2B P2B P3 Fe2 73.7(3) . . . . no
Se2A P2B P3 P2 -176(3) . . . . no
P2 P2B P3 Fe2 -114(3) . . . . no
P1 P2B P3 P2 -61(3) . . . . no
P1 P2B P3 Fe2 -175.2(2) . . . . no
Se2B P2B P3 P2 -173(3) . . . . no
Se2A P2B P3 Fe2 70.3(3) . . . . no
P1 P2B P3 Se3 70.0(3) . . . . no
Se2A P2B P3 Se3 -44.5(3) . . . . no
Se3 P4A P4B Se2B -125(14) . . . . no
Se1 P4A P4B Se3 -102.9(6) . . . . no
Se3 P4A P4B Se2A -132(17) . . . . no
Se3 P4A P4B Se1 102.9(6) . . . . no
Se1 P4A P4B Se2A 126(18) . . . . no
Se1 P4A P4B Se2B 132(14) . . . . no
Fe1 C1 C6 C8 -144.0(6) . . . . no
C2 C1 C6 C8 -54.9(11) . . . . no
C5 C1 C6 C8 118.9(8) . . . . no
C5 C1 C6 C7 -60.7(11) . . . . no
Fe1 C1 C6 C7 36.4(10) . . . . no
Fe1 C1 C5 C4 56.3(5) . . . . no
C2 C1 C5 C4 -4.7(8) . . . . no
C2 C1 C6 C7 125.5(8) . . . . no
C6 C1 C5 C46 -4.8(12) . . . . no
Fe1 C1 C2 C16 126.7(8) . . . . no
C5 C1 C2 C3 2.9(8) . . . . no
Fe1 C1 C5 C46 -129.5(7) . . . . no
C6 C1 C2 C16 4.6(12) . . . . no
Fe1 C1 C2 C3 -60.4(5) . . . . no
C5 C1 C2 Fe1 63.3(5) . . . . no
C5 C1 C2 C16 -170.0(7) . . . . no
C2 C1 C5 C46 169.6(7) . . . . no
C6 C1 C5 Fe1 124.7(7) . . . . no
C2 C1 C5 Fe1 -61.0(5) . . . . no
C6 C1 C2 C3 177.5(7) . . . . no
C6 C1 C2 Fe1 -122.1(7) . . . . no
C6 C1 C5 C4 -179.1(7) . . . . no
C3 C2 C16 C18 -39.6(12) . . . . no
Fe1 C2 C16 C17 51.7(12) . . . . no
Fe1 C2 C16 C18 -133.8(7) . . . . no
C1 C2 C16 C18 131.7(8) . . . . no
C16 C2 C3 C26 -1.1(14) . . . . no
Fe1 C2 C3 C26 125.3(9) . . . . no
C3 C2 C16 C17 145.9(9) . . . . no
C1 C2 C16 C17 -42.9(13) . . . . no
C1 C2 C3 Fe1 60.8(5) . . . . no
Fe1 C2 C3 C4 -60.7(5) . . . . no
C16 C2 C3 C4 172.9(7) . . . . no
C16 C2 C3 Fe1 -126.4(8) . . . . no
C1 C2 C3 C4 0.1(8) . . . . no
C1 C2 C3 C26 -173.9(8) . . . . no
C4 C3 C26 C27 -48.3(11) . . . . no
C26 C3 C4 C5 171.6(7) . . . . no
C4 C3 C26 C28 129.6(8) . . . . no
C2 C3 C26 C28 -57.0(12) . . . . no
Fe1 C3 C26 C28 40.3(11) . . . . no
C2 C3 C26 C27 125.1(9) . . . . no
C26 C3 C4 Fe1 -124.3(7) . . . . no
Fe1 C3 C4 C36 129.6(7) . . . . no
Fe1 C3 C4 C5 -64.2(5) . . . . no
C26 C3 C4 C36 5.3(12) . . . . no
Fe1 C3 C26 C27 -137.6(7) . . . . no
C2 C3 C4 C36 -169.3(7) . . . . no
C2 C3 C4 Fe1 61.2(6) . . . . no
C2 C3 C4 C5 -3.0(8) . . . . no
C3 C4 C5 C1 4.6(8) . . . . no
C3 C4 C36 C38 -68.0(10) . . . . no
Fe1 C4 C5 C1 -56.6(5) . . . . no
C3 C4 C5 C46 -169.9(7) . . . . no
C3 C4 C5 Fe1 61.3(5) . . . . no
C3 C4 C36 C37 104.8(9) . . . . no
Fe1 C4 C36 C38 25.4(11) . . . . no
C36 C4 C5 Fe1 -132.9(8) . . . . no
C5 C4 C36 C37 -58.8(10) . . . . no
C5 C4 C36 C38 128.4(8) . . . . no
Fe1 C4 C36 C37 -161.9(6) . . . . no
C36 C4 C5 C46 -4.1(11) . . . . no
Fe1 C4 C5 C46 128.8(7) . . . . no
C36 C4 C5 C1 170.5(7) . . . . no
Fe1 C5 C46 C47 53.3(10) . . . . no
Fe1 C5 C46 C48 -132.5(7) . . . . no
C1 C5 C46 C48 -36.6(11) . . . . no
C1 C5 C46 C47 149.1(8) . . . . no
C4 C5 C46 C47 -37.5(11) . . . . no
C4 C5 C46 C48 136.7(7) . . . . no
C8 C6 C7 C9 1.9(12) . . . . no
C1 C6 C8 C10 178.8(7) . . . . no
C1 C6 C7 C9 -178.5(7) . . . . no
C7 C6 C8 C10 -1.6(12) . . . . no
C6 C7 C9 C11 -1.4(12) . . . . no
C6 C8 C10 C11 0.6(13) . . . . no
C7 C9 C11 C10 0.4(12) . . . . no
C7 C9 C11 C12 175.5(8) . . . . no
C8 C10 C11 C12 -175.0(8) . . . . no
C8 C10 C11 C9 -0.1(13) . . . . no
C10 C11 C12 C13 85.2(11) . . . . no
C9 C11 C12 C13 -89.6(11) . . . . no
C11 C12 C13 C14 -178.4(9) . . . . no
C12 C13 C14 C15 173.7(11) . . . . no
C18 C16 C17 C19 -0.9(14) . . . . no
C2 C16 C17 C19 173.7(9) . . . . no
C17 C16 C18 C20 0.1(12) . . . . no
C2 C16 C18 C20 -174.8(8) . . . . no
C16 C17 C19 C21 1.4(16) . . . . no
C16 C18 C20 C21 0.3(14) . . . . no
C17 C19 C21 C22 -177.6(9) . . . . no
C17 C19 C21 C20 -1.0(15) . . . . no
C18 C20 C21 C22 177.0(8) . . . . no
C18 C20 C21 C19 0.2(14) . . . . no
C20 C21 C22 C23 -66.6(11) . . . . no
C19 C21 C22 C23 109.9(11) . . . . no
C21 C22 C23 C24 -175.4(7) . . . . no
C22 C23 C24 C25 -177.4(8) . . . . no
C28 C26 C27 C29 -1.0(12) . . . . no
C3 C26 C28 C30 -178.2(7) . . . . no
C27 C26 C28 C30 -0.3(11) . . . . no
C3 C26 C27 C29 177.0(8) . . . . no
C26 C27 C29 C31 0.2(13) . . . . no
C26 C28 C30 C31 2.6(12) . . . . no
C27 C29 C31 C30 2.0(14) . . . . no
C27 C29 C31 C32 -178.2(9) . . . . no
C28 C30 C31 C32 176.8(8) . . . . no
C28 C30 C31 C29 -3.4(13) . . . . no
C30 C31 C32 C33 -113.1(16) . . . . no
C29 C31 C32 C33 67.1(17) . . . . no
C31 C32 C33 C34 -171.3(17) . . . . no
C32 C33 C34 C35 -161.5(19) . . . . no
C38 C36 C37 C39 2.0(11) . . . . no
C4 C36 C38 C40 172.8(7) . . . . no
C4 C36 C37 C39 -170.8(7) . . . . no
C37 C36 C38 C40 0.2(11) . . . . no
C36 C37 C39 C41 -1.7(11) . . . . no
C36 C38 C40 C41 -2.8(13) . . . . no
C37 C39 C41 C42 -178.7(8) . . . . no
C37 C39 C41 C40 -0.8(12) . . . . no
C38 C40 C41 C42 -179.2(9) . . . . no
C38 C40 C41 C39 3.1(14) . . . . no
C39 C41 C42 C43 -82.4(12) . . . . no
C40 C41 C42 C43 99.9(12) . . . . no
C41 C42 C43 C44 -36.4(15) . . . . no
C42 C43 C44 C45 178.0(10) . . . . no
C5 C46 C48 C50 -175.0(7) . . . . no
C48 C46 C47 C49 1.3(11) . . . . no
C47 C46 C48 C50 -0.4(11) . . . . no
C5 C46 C47 C49 175.7(7) . . . . no
C46 C47 C49 C51 -2.1(12) . . . . no
C46 C48 C50 C51 0.4(12) . . . . no
C47 C49 C51 C52 -175.7(8) . . . . no
C47 C49 C51 C50 2.0(12) . . . . no
C48 C50 C51 C49 -1.2(12) . . . . no
C48 C50 C51 C52 176.6(8) . . . . no
C49 C51 C52 C53 -118.8(9) . . . . no
C50 C51 C52 C53 63.6(11) . . . . no
C51 C52 C53 C54 177.1(7) . . . . no
C52 C53 C54 C55 177.5(7) . . . . no
C61 C56 C60 C101 -3.0(10) . . . . no
Fe2 C56 C61 C63 148.9(5) . . . . no
C57 C56 C60 C101 165.3(6) . . . . no
Fe2 C56 C61 C62 -30.7(10) . . . . no
C61 C56 C60 C59 -172.5(6) . . . . no
C57 C56 C60 C59 -4.3(7) . . . . no
Fe2 C56 C57 C58 -59.2(4) . . . . no
Fe2 C56 C57 C71 125.4(6) . . . . no
C60 C56 C57 Fe2 63.4(4) . . . . no
C57 C56 C61 C62 65.1(9) . . . . no
C57 C56 C61 C63 -115.3(7) . . . . no
C60 C56 C61 C62 -128.9(7) . . . . no
C60 C56 C61 C63 50.8(9) . . . . no
C57 C56 C60 Fe2 -62.0(4) . . . . no
Fe2 C56 C60 C101 -132.7(6) . . . . no
C61 C56 C57 C71 -3.1(9) . . . . no
C61 C56 C57 Fe2 -128.5(6) . . . . no
C60 C56 C57 C58 4.2(7) . . . . no
C60 C56 C57 C71 -171.2(6) . . . . no
C61 C56 C57 C58 172.2(6) . . . . no
C61 C56 C60 Fe2 129.7(6) . . . . no
Fe2 C56 C60 C59 57.8(4) . . . . no
C71 C57 C58 C59 172.7(6) . . . . no
C58 C57 C71 C73 41.4(9) . . . . no
C71 C57 C58 C81 2.2(10) . . . . no
C71 C57 C58 Fe2 -125.4(6) . . . . no
Fe2 C57 C71 C73 -52.4(8) . . . . no
C56 C57 C71 C72 41.2(8) . . . . no
Fe2 C57 C71 C72 132.9(5) . . . . no
C58 C57 C71 C72 -133.3(7) . . . . no
C56 C57 C58 C81 -173.0(6) . . . . no
C56 C57 C58 Fe2 59.4(4) . . . . no
Fe2 C57 C58 C81 127.6(6) . . . . no
C56 C57 C58 C59 -2.4(7) . . . . no
Fe2 C57 C58 C59 -61.8(4) . . . . no
C56 C57 C71 C73 -144.2(6) . . . . no
C81 C58 C59 Fe2 -126.9(6) . . . . no
C81 C58 C59 C60 170.7(6) . . . . no
C57 C58 C59 C60 -0.3(7) . . . . no
C57 C58 C59 C91 -172.2(6) . . . . no
C59 C58 C81 C82 -122.6(7) . . . . no
C59 C58 C81 C83 50.7(9) . . . . no
C81 C58 C59 C91 -1.3(10) . . . . no
Fe2 C58 C81 C82 143.8(5) . . . . no
Fe2 C58 C81 C83 -42.8(8) . . . . no
C57 C58 C81 C82 46.5(8) . . . . no
C57 C58 C81 C83 -140.1(7) . . . . no
C57 C58 C59 Fe2 62.2(4) . . . . no
Fe2 C58 C59 C60 -62.5(4) . . . . no
Fe2 C58 C59 C91 125.6(6) . . . . no
C58 C59 C60 C56 2.8(7) . . . . no
C58 C59 C60 Fe2 60.5(4) . . . . no
C91 C59 C60 C56 174.8(6) . . . . no
C58 C59 C60 C101 -166.6(6) . . . . no
C91 C59 C60 Fe2 -127.6(6) . . . . no
Fe2 C59 C91 C93 -46.0(9) . . . . no
C58 C59 C91 C92 48.7(9) . . . . no
C58 C59 C91 C93 -138.1(7) . . . . no
C60 C59 C91 C92 -121.9(7) . . . . no
C60 C59 C91 C93 51.3(10) . . . . no
C91 C59 C60 C101 5.3(10) . . . . no
Fe2 C59 C91 C92 140.9(6) . . . . no
Fe2 C59 C60 C56 -57.7(4) . . . . no
Fe2 C59 C60 C101 132.9(7) . . . . no
C59 C60 C101 C103 40.1(10) . . . . no
C56 C60 C101 C102 44.5(10) . . . . no
C59 C60 C101 C102 -147.8(7) . . . . no
Fe2 C60 C101 C102 -51.1(10) . . . . no
C56 C60 C101 C103 -127.6(7) . . . . no
Fe2 C60 C101 C103 136.8(6) . . . . no
C56 C61 C63 C65 179.8(7) . . . . no
C63 C61 C62 C64 0.2(10) . . . . no
C56 C61 C62 C64 179.8(7) . . . . no
C62 C61 C63 C65 -0.5(10) . . . . no
C61 C62 C64 C66 -0.6(12) . . . . no
C61 C63 C65 C66 1.2(12) . . . . no
C62 C64 C66 C65 1.2(14) . . . . no
C62 C64 C66 C67 -173.1(9) . . . . no
C63 C65 C66 C67 173.1(8) . . . . no
C63 C65 C66 C64 -1.5(13) . . . . no
C65 C66 C67 C68 137.1(10) . . . . no
C64 C66 C67 C68 -48.5(14) . . . . no
C66 C67 C68 C69 -70.4(13) . . . . no
C67 C68 C69 C70 -174.6(14) . . . . no
C57 C71 C73 C75 -175.7(6) . . . . no
C72 C71 C73 C75 -0.8(9) . . . . no
C57 C71 C72 C74 174.4(5) . . . . no
C73 C71 C72 C74 -0.5(8) . . . . no
C71 C72 C74 C76 2.6(9) . . . . no
C71 C73 C75 C76 0.2(11) . . . . no
C72 C74 C76 C75 -3.2(10) . . . . no
C72 C74 C76 C77 177.9(6) . . . . no
C73 C75 C76 C77 -179.3(6) . . . . no
C73 C75 C76 C74 1.8(10) . . . . no
C74 C76 C77 C78 -81.4(8) . . . . no
C75 C76 C77 C78 99.7(8) . . . . no
C76 C77 C78 C79 -173.4(6) . . . . no
C77 C78 C79 C80 179.7(7) . . . . no
C82 C81 C83 C85 0.2(10) . . . . no
C58 C81 C83 C85 -173.2(6) . . . . no
C58 C81 C82 C84 172.5(6) . . . . no
C83 C81 C82 C84 -1.2(9) . . . . no
C81 C82 C84 C86 1.4(11) . . . . no
C81 C83 C85 C86 0.8(11) . . . . no
C82 C84 C86 C85 -0.4(11) . . . . no
C82 C84 C86 C87 176.6(7) . . . . no
C83 C85 C86 C84 -0.7(11) . . . . no
C83 C85 C86 C87 -177.7(7) . . . . no
C85 C86 C87 C88 100.8(9) . . . . no
C84 C86 C87 C88 -76.0(10) . . . . no
C86 C87 C88 C89 -170.9(10) . . . . no
C87 C88 C89 C90 177.4(10) . . . . no
C59 C91 C92 C94 173.9(7) . . . . no
C93 C91 C92 C94 0.5(11) . . . . no
C92 C91 C93 C95 -0.1(11) . . . . no
C59 C91 C93 C95 -173.3(7) . . . . no
C91 C92 C94 C96 -1.0(12) . . . . no
C91 C93 C95 C96 0.2(12) . . . . no
C92 C94 C96 C95 1.0(13) . . . . no
C92 C94 C96 C97 176.8(8) . . . . no
C93 C95 C96 C97 -176.3(8) . . . . no
C93 C95 C96 C94 -0.6(13) . . . . no
C94 C96 C97 C98 -82.2(12) . . . . no
C95 C96 C97 C98 93.5(12) . . . . no
C96 C97 C98 C99 -167.3(12) . . . . no
C97 C98 C99 C100 85.7(17) . . . . no
C60 C101 C102 C104 -170.0(7) . . . . no
C103 C101 C102 C104 2.3(10) . . . . no
C60 C101 C103 C105 170.3(6) . . . . no
C102 C101 C103 C105 -2.4(10) . . . . no
C101 C102 C104 C106 -1.1(11) . . . . no
C101 C103 C105 C106 1.3(11) . . . . no
C102 C104 C106 C105 -0.1(11) . . . . no
C102 C104 C106 C107 177.7(7) . . . . no
C103 C105 C106 C104 0.0(11) . . . . no
C103 C105 C106 C107 -177.8(7) . . . . no
C104 C106 C107 C108 -161.9(7) . . . . no
C105 C106 C107 C108 15.8(11) . . . . no
C106 C107 C108 C109 179.6(7) . . . . no
C107 C108 C109 C110 177.0(7) . . . . 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 O2 0.9300 2.5600 3.308(10) 138.00 . yes
C32 H32K O1 0.9700 2.3600 3.315(15) 167.00 2_766 yes
C83 H83 O4 0.9300 2.6000 3.462(10) 155.00 . 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_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.943       
RESPONSE: The craystal did not diffract to higher theta. Several
crystals were tried but no larger/better diffracting ones were found. 
Other solvents were tested to obtain crystals with diffent cell 
parameters or of larger size but either it failed or the crystal quality 
was even worse. 
;
_vrf_PLAT220_1                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.1 Ratio 
RESPONSE: Some of the n-Butylgroups are heavily disordered.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 997915'
#######################################################################
#
#                 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_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H130 Fe2 O3 S2'
# 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            'C114 H130 Fe2 O3 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1724.02
_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
S S 0.3331 0.5567 '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'
Fe Fe -1.1336 3.1974 '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'
C C 0.0181 0.0091 '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                   12.6885(3)
_cell_length_b                   13.6189(3)
_cell_length_c                   15.8914(3)
_cell_angle_alpha                103.957(2)
_cell_angle_beta                 103.841(2)
_cell_angle_gamma                103.076(2)
_cell_volume                     2467.36(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    123.0(2)
_cell_measurement_reflns_used    10073
_cell_measurement_theta_min      3.5042
_cell_measurement_theta_max      73.5307
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.1651
_exptl_crystal_size_mid          0.0614
_exptl_crystal_size_min          0.0544
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             922
_exptl_absorpt_coefficient_mu    3.128
_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  0.724
_exptl_absorpt_correction_T_max  0.870

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

# 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         '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            22795
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.5042
_diffrn_reflns_theta_max         73.5307
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9925
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9578
# number of observed reflections (> n sig(I))
_reflns_number_gt                7028
_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)+(0.1071P)²+0.2953P] 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         9578
_refine_ls_number_parameters     649
_refine_ls_number_restraints     44
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.046

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

# 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
Fe1 Fe Uani 0.70269(3) 0.59162(4) 1.05708(3) 1.000 0.0663(2) . .
S1 S Uani 0.55419(10) 0.47772(11) 1.08927(10) 0.500 0.0575(4) . .
S2 S Uani 0.53312(11) 0.55181(11) 0.94412(11) 0.500 0.0550(4) . .
O1 O Uani 0.6720(6) 0.6671(6) 1.2385(4) 0.500 0.110(3) . .
O2 O Uani 1.3615(4) 1.2131(4) 0.9781(4) 0.500 0.0768(19) . .
O3 O Uani 0.7050(4) 0.7713(4) 1.1734(4) 0.500 0.100(2) . .
C1 C Uani 0.7528(2) 0.4767(2) 0.96972(19) 1.000 0.0558(8) . .
C2 C Uani 0.7919(2) 0.4768(2) 1.06245(19) 1.000 0.0583(9) . .
C3 C Uani 0.8656(2) 0.5805(2) 1.11655(19) 1.000 0.0541(8) . .
C4 C Uani 0.8733(2) 0.6455(2) 1.05832(18) 1.000 0.0518(8) . .
C5 C Uani 0.80215(19) 0.5812(2) 0.96725(19) 1.000 0.0536(8) . .
C6 C Uani 0.6843(2) 0.3813(2) 0.89111(19) 1.000 0.0552(8) . .
C7 C Uani 0.7162(2) 0.3596(3) 0.81235(19) 1.000 0.0593(9) . .
C8 C Uani 0.5924(2) 0.3074(2) 0.8959(2) 1.000 0.0561(9) . .
C9 C Uani 0.6578(3) 0.2667(3) 0.7415(2) 1.000 0.0635(10) . .
C10 C Uani 0.5345(2) 0.2143(2) 0.8246(2) 1.000 0.0572(9) . .
C11 C Uani 0.5661(2) 0.1925(2) 0.74625(19) 1.000 0.0600(9) . .
C12 C Uani 0.4990(3) 0.0934(3) 0.6674(2) 1.000 0.0763(11) . .
C13 C Uani 0.4034(3) 0.1107(2) 0.5999(2) 1.000 0.0708(10) . .
C14 C Uani 0.3352(4) 0.0118(3) 0.5203(2) 1.000 0.0875(14) . .
C15 C Uani 0.2412(4) 0.0289(4) 0.4526(3) 1.000 0.1240(19) . .
C16 C Uani 0.7733(2) 0.3823(2) 1.0940(2) 1.000 0.0617(9) . .
C17 C Uani 0.7971(2) 0.2932(3) 1.0499(2) 1.000 0.0633(9) . .
C18 C Uani 0.7391(3) 0.3819(3) 1.1710(2) 1.000 0.0797(12) . .
C19 C Uani 0.7877(3) 0.2061(3) 1.0804(2) 1.000 0.0723(10) . .
C20 C Uani 0.7285(4) 0.2949(3) 1.2013(3) 1.000 0.0927(14) . .
C21 C Uani 0.7523(3) 0.2054(3) 1.1571(3) 1.000 0.0868(12) . .
C22 C Uani 0.7421(4) 0.1102(3) 1.1910(3) 1.000 0.1081(17) . .
C23 C Uani 0.8492(4) 0.1101(3) 1.2537(3) 1.000 0.0893(16) . .
C24 C Uani 0.8345(5) 0.0154(4) 1.2891(4) 1.000 0.108(2) . .
C25 C Uani 0.9416(5) 0.0140(4) 1.3519(4) 1.000 0.120(2) . .
C26 C Uani 0.9353(2) 0.6108(2) 1.21324(19) 1.000 0.0558(8) . .
C27 C Uani 0.9467(3) 0.7048(3) 1.2788(2) 1.000 0.0741(11) . .
C28 C Uani 0.9998(2) 0.5471(2) 1.23940(19) 1.000 0.0558(8) . .
C29 C Uani 1.0198(3) 0.7331(3) 1.3667(2) 1.000 0.0763(11) . .
C30 C Uani 1.0735(3) 0.5758(2) 1.3277(2) 1.000 0.0643(9) . .
C31 C Uani 1.0836(3) 0.6690(3) 1.3930(2) 1.000 0.0675(10) . .
C32 C Uani 1.1645(3) 0.6985(3) 1.4885(2) 1.000 0.0765(11) . .
C33 C Uani 1.2882(3) 0.7180(3) 1.4928(2) 1.000 0.0679(10) . .
C34 C Uani 1.3698(3) 0.7454(3) 1.5883(2) 1.000 0.0832(13) . .
C35 C Uani 1.4933(4) 0.7689(4) 1.5920(3) 1.000 0.1092(19) . .
C36 C Uani 0.9528(2) 0.7542(2) 1.08616(18) 1.000 0.0535(8) . .
C37 C Uani 1.0660(2) 0.7719(2) 1.1350(2) 1.000 0.0567(8) . .
C38 C Uani 0.9222(3) 0.8389(2) 1.0655(2) 1.000 0.0677(10) . .
C39 C Uani 1.1447(3) 0.8711(2) 1.1618(2) 1.000 0.0708(10) . .
C40 C Uani 1.0019(3) 0.9378(2) 1.0925(2) 1.000 0.0769(11) . .
C41 C Uani 1.1144(3) 0.9561(2) 1.1402(2) 1.000 0.0794(11) . .
C42 C Uani 1.2084(6) 1.0588(4) 1.1547(5) 0.500 0.062(2) . .
C42B C Uani 1.1874(7) 1.0699(4) 1.1880(6) 0.500 0.077(2) . .
C43 C Uani 1.2848(5) 1.0582(5) 1.0869(6) 0.500 0.059(2) . .
C43B C Uani 1.2685(8) 1.0777(6) 1.1304(7) 0.500 0.074(2) . .
C44 C Uani 1.3772(5) 1.1615(4) 1.1039(5) 0.500 0.0702(19) . .
C44B C Uani 1.3604(5) 1.0242(5) 1.1463(5) 0.500 0.078(3) . .
C45 C Uani 1.4403(6) 1.1531(5) 1.0324(5) 0.500 0.079(3) . .
C45B C Uani 1.4498(8) 1.0524(8) 1.0985(7) 0.500 0.106(3) . .
C46 C Uani 0.7960(2) 0.6145(2) 0.88424(19) 1.000 0.0524(8) . .
C47 C Uani 0.8961(2) 0.66282(18) 0.87011(19) 1.000 0.0504(8) . .
C48 C Uani 0.6947(3) 0.5940(3) 0.8159(2) 1.000 0.0774(13) . .
C49 C Uani 0.8939(2) 0.6885(2) 0.7906(2) 1.000 0.0582(9) . .
C50 C Uani 0.6936(3) 0.6198(3) 0.7371(2) 1.000 0.0729(11) . .
C51 C Uani 0.7930(3) 0.6686(2) 0.7236(2) 1.000 0.0610(10) . .
C52 C Uani 0.7923(4) 0.6996(3) 0.6383(3) 1.000 0.0787(14) . .
C53 C Uani 0.8090(10) 0.6169(6) 0.5695(6) 0.500 0.086(3) . .
C53B C Uani 0.7243(11) 0.6048(7) 0.5410(6) 0.500 0.094(4) . .
C54 C Uani 0.8142(12) 0.6494(8) 0.4865(7) 0.500 0.115(5) . .
C54B C Uani 0.7225(11) 0.6398(9) 0.4576(6) 0.500 0.105(4) . .
C55 C Uani 0.8108(10) 0.5580(8) 0.4106(7) 0.500 0.114(3) . .
C55B C Uani 0.6550(16) 0.5655(14) 0.3689(12) 0.500 0.190(5) . .
C56 C Uani 0.6830(5) 0.6395(5) 1.1688(5) 0.500 0.062(2) . .
C56B C Uani 0.7001(4) 0.6921(5) 1.1243(5) 0.500 0.069(2) . .
C57 C Uani 0.6639(4) 0.7165(4) 1.0352(4) 0.500 0.0521(17) . .
C99 C Uani 0.5437(4) 0.5239(3) 1.0110(4) 0.500 0.0491(14) . .
H7 H Uiso 0.77720 0.40810 0.80730 1.000 0.0710 calc R
H8 H Uiso 0.56940 0.32050 0.94780 1.000 0.0670 calc R
H9 H Uiso 0.68050 0.25350 0.68950 1.000 0.0760 calc R
H10 H Uiso 0.47340 0.16580 0.82940 1.000 0.0690 calc R
H12A H Uiso 0.46710 0.03790 0.69060 1.000 0.0920 calc R
H12B H Uiso 0.54990 0.06970 0.63600 1.000 0.0920 calc R
H13A H Uiso 0.35270 0.13460 0.63140 1.000 0.0850 calc R
H13B H Uiso 0.43550 0.16640 0.57680 1.000 0.0850 calc R
H14A H Uiso 0.38610 -0.01260 0.48920 1.000 0.1050 calc R
H14B H Uiso 0.30240 -0.04360 0.54340 1.000 0.1050 calc R
H15A H Uiso 0.20100 -0.03630 0.40390 1.000 0.1860 calc R
H15B H Uiso 0.27320 0.08230 0.42820 1.000 0.1860 calc R
H15C H Uiso 0.18950 0.05160 0.48250 1.000 0.1860 calc R
H17 H Uiso 0.82010 0.29210 0.99850 1.000 0.0760 calc R
H18 H Uiso 0.72320 0.44120 1.20220 1.000 0.0950 calc R
H19 H Uiso 0.80490 0.14740 1.04970 1.000 0.0870 calc R
H20 H Uiso 0.70500 0.29610 1.25260 1.000 0.1110 calc R
H22A H Uiso 0.68490 0.10710 1.22210 1.000 0.1300 calc R
H22B H Uiso 0.71560 0.04650 1.13880 1.000 0.1300 calc R
H23A H Uiso 0.87760 0.17480 1.30500 1.000 0.1070 calc R
H23B H Uiso 0.90580 0.10980 1.22200 1.000 0.1070 calc R
H24A H Uiso 0.77810 0.01590 1.32080 1.000 0.1300 calc R
H24B H Uiso 0.80570 -0.04910 1.23760 1.000 0.1300 calc R
H25A H Uiso 0.92670 -0.04750 1.37170 1.000 0.1790 calc R
H25B H Uiso 0.96970 0.07680 1.40400 1.000 0.1790 calc R
H25C H Uiso 0.99750 0.01190 1.32070 1.000 0.1790 calc R
H27 H Uiso 0.90450 0.74900 1.26330 1.000 0.0890 calc R
H28 H Uiso 0.99350 0.48390 1.19700 1.000 0.0670 calc R
H29 H Uiso 1.02640 0.79660 1.40890 1.000 0.0920 calc R
H30 H Uiso 1.11650 0.53210 1.34310 1.000 0.0770 calc R
H32A H Uiso 1.15610 0.76200 1.52630 1.000 0.0920 calc R
H32B H Uiso 1.14320 0.64180 1.51400 1.000 0.0920 calc R
H33A H Uiso 1.30980 0.77560 1.46840 1.000 0.0820 calc R
H33B H Uiso 1.29620 0.65490 1.45390 1.000 0.0820 calc R
H34A H Uiso 1.35990 0.80670 1.62780 1.000 0.1000 calc R
H34B H Uiso 1.35040 0.68650 1.61180 1.000 0.1000 calc R
H35A H Uiso 1.54020 0.78620 1.65390 1.000 0.1630 calc R
H35B H Uiso 1.51360 0.82780 1.56980 1.000 0.1630 calc R
H35C H Uiso 1.50440 0.70770 1.55470 1.000 0.1630 calc R
H37 H Uiso 1.08900 0.71640 1.14980 1.000 0.0680 calc R
H38 H Uiso 0.84720 0.82940 1.03310 1.000 0.0810 calc R
H39 H Uiso 1.21950 0.88130 1.19500 1.000 0.0850 calc R
H40 H Uiso 0.97900 0.99350 1.07820 1.000 0.0920 calc R
H42A H Uiso 1.25970 1.07950 1.21630 0.500 0.0740 calc .
H42B H Uiso 1.17240 1.11410 1.15150 0.500 0.0740 calc .
H42C H Uiso 1.22760 1.08140 1.25130 0.500 0.0930 calc .
H42D H Uiso 1.14320 1.11920 1.18430 0.500 0.0930 calc .
H43A H Uiso 1.32120 1.00320 1.08990 0.500 0.0710 calc .
H43B H Uiso 1.23410 1.03820 1.02520 0.500 0.0710 calc .
H43C H Uiso 1.22320 1.04770 1.06660 0.500 0.0890 calc .
H43D H Uiso 1.30520 1.15220 1.14120 0.500 0.0890 calc .
H44A H Uiso 1.43170 1.18010 1.16390 0.500 0.0840 calc .
H44B H Uiso 1.34260 1.21800 1.10330 0.500 0.0840 calc .
H44C H Uiso 1.32520 0.94790 1.12460 0.500 0.0930 calc .
H44D H Uiso 1.39840 1.04450 1.21140 0.500 0.0930 calc .
H45A H Uiso 1.49270 1.22120 1.04300 0.500 0.1180 calc .
H45B H Uiso 1.38630 1.13040 0.97250 0.500 0.1180 calc .
H45C H Uiso 1.48140 1.10250 1.03700 0.500 0.1180 calc .
H45D H Uiso 1.51550 1.03250 1.12360 0.500 0.1590 calc .
H45E H Uiso 1.47160 1.12740 1.10780 0.500 0.1590 calc .
H45F H Uiso 1.41810 1.01490 1.03440 0.500 0.1590 calc .
H47 H Uiso 0.96540 0.67820 0.91450 1.000 0.0610 calc R
H48 H Uiso 0.62620 0.56220 0.82350 1.000 0.0930 calc R
H49 H Uiso 0.96210 0.71980 0.78220 1.000 0.0700 calc R
H50 H Uiso 0.62450 0.60400 0.69220 1.000 0.0880 calc R
H52A H Uiso 0.72020 0.71140 0.61380 0.500 0.1180 calc .
H52B H Uiso 0.85240 0.76540 0.65360 0.500 0.1180 calc .
H52C H Uiso 0.87060 0.72720 0.64010 0.500 0.1180 . .
H52D H Uiso 0.75840 0.75680 0.63970 0.500 0.1180 . .
H53A H Uiso 0.74680 0.55210 0.55210 0.500 0.1030 calc .
H53B H Uiso 0.87920 0.60260 0.59510 0.500 0.1030 calc .
H53C H Uiso 0.75970 0.54840 0.53820 0.500 0.1130 calc .
H53D H Uiso 0.64650 0.57550 0.53950 0.500 0.1130 calc .
H54A H Uiso 0.75030 0.67540 0.46690 0.500 0.1370 calc .
H54B H Uiso 0.88370 0.70650 0.50150 0.500 0.1370 calc .
H54C H Uiso 0.69620 0.70200 0.46520 0.500 0.1260 calc .
H54D H Uiso 0.80040 0.66220 0.45690 0.500 0.1260 calc .
H55A H Uiso 0.81730 0.58130 0.35910 0.500 0.1710 calc .
H55B H Uiso 0.74010 0.50300 0.39340 0.500 0.1710 calc .
H55C H Uiso 0.87290 0.53110 0.43040 0.500 0.1710 calc .
H55D H Uiso 0.65840 0.60000 0.32310 0.500 0.2850 calc .
H55E H Uiso 0.57740 0.54100 0.36780 0.500 0.2850 calc .
H55F H Uiso 0.68430 0.50630 0.35670 0.500 0.2850 calc .


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

# 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 2.3958(15) . . yes
Fe1 S2 2.3023(16) . . yes
Fe1 C1 2.146(3) . . yes
Fe1 C2 2.134(3) . . yes
Fe1 C3 2.113(3) . . yes
Fe1 C4 2.116(3) . . yes
Fe1 C5 2.120(3) . . yes
Fe1 C56 1.835(7) . . yes
Fe1 C56B 1.532(7) . . yes
Fe1 C57 1.959(6) . . yes
Fe1 C99 1.893(5) . . yes
S1 C99 1.515(6) . . yes
S2 C99 1.201(6) . . yes
O1 C56 1.133(10) . . yes
O2 C45 1.646(9) . . yes
O3 C56 1.734(9) . . yes
O3 C56B 1.147(9) . . yes
O2 H45B 1.2300 . . no
C1 C5 1.433(4) . . no
C1 C6 1.480(4) . . no
C1 C2 1.438(4) . . no
C2 C16 1.481(4) . . no
C2 C3 1.428(4) . . no
C3 C4 1.431(4) . . no
C3 C26 1.481(4) . . no
C4 C36 1.483(4) . . no
C4 C5 1.443(4) . . no
C5 C46 1.486(4) . . no
C6 C8 1.388(4) . . no
C6 C7 1.391(4) . . no
C7 C9 1.381(5) . . no
C8 C10 1.385(4) . . no
C9 C11 1.388(5) . . no
C10 C11 1.383(4) . . no
C11 C12 1.507(4) . . no
C12 C13 1.519(5) . . no
C13 C14 1.513(5) . . no
C14 C15 1.506(7) . . no
C16 C18 1.394(4) . . no
C16 C17 1.383(5) . . no
C17 C19 1.377(6) . . no
C18 C20 1.374(6) . . no
C19 C21 1.398(5) . . no
C20 C21 1.388(6) . . no
C21 C22 1.511(6) . . no
C22 C23 1.481(7) . . no
C23 C24 1.519(7) . . no
C24 C25 1.488(9) . . no
C26 C28 1.388(4) . . no
C26 C27 1.395(5) . . no
C27 C29 1.385(4) . . no
C28 C30 1.392(4) . . no
C29 C31 1.388(6) . . no
C30 C31 1.390(5) . . no
C31 C32 1.514(4) . . no
C32 C33 1.513(6) . . no
C33 C34 1.521(4) . . no
C34 C35 1.510(7) . . no
C36 C37 1.394(4) . . no
C36 C38 1.383(4) . . no
C37 C39 1.383(4) . . no
C38 C40 1.385(4) . . no
C39 C41 1.391(4) . . no
C40 C41 1.380(5) . . no
C41 C42B 1.511(8) . . no
C41 C42 1.546(7) . . no
C42 C43 1.612(11) . . no
C42 C43B 0.947(13) . . no
C42 C42B 0.649(12) . . no
C42B C43B 1.535(14) . . no
C43 C43B 0.772(13) . . no
C43 C44 1.532(9) . . no
C43 C44B 1.416(10) . . no
C43B C44B 1.512(12) . . no
C44 C45 1.536(10) . . no
C44B C45B 1.539(13) . . no
C46 C48 1.390(4) . . no
C46 C47 1.388(4) . . no
C47 C49 1.386(4) . . no
C48 C50 1.378(5) . . no
C49 C51 1.378(4) . . no
C50 C51 1.378(5) . . no
C51 C52 1.513(5) . . no
C52 C53 1.461(11) . . no
C52 C53B 1.642(10) . . no
C53 C53B 1.019(18) . . no
C53 C54 1.500(14) . . no
C53B C54B 1.510(14) . . no
C53B C54 1.683(18) . . no
C54 C54B 1.11(2) . . no
C54 C55 1.494(16) . . no
C54B C55B 1.44(2) . . no
C56 C56B 1.144(10) . . no
C56B C57 1.520(9) . . 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
C42B H42A 0.8800 . . no
C42B H42B 0.9500 . . no
C42B H42C 0.9700 . . no
C42B H42D 0.9700 . . no
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
C43 H43C 0.7400 . . no
C43 H43D 1.2900 . . no
C43B H43C 0.9700 . . no
C43B H43D 0.9700 . . no
C44 H43D 1.2000 . . no
C44 H44A 0.9700 . . no
C44 H44B 0.9700 . . no
C44B H43A 0.8600 . . no
C44B H44C 0.9700 . . no
C44B H44D 0.9700 . . no
C45 H45A 0.9600 . . no
C45 H45B 0.9600 . . no
C45 H45C 0.9600 . . no
C45B H45D 0.9600 . . no
C45B H45E 0.9600 . . no
C45B H45F 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
C52 H52C 0.9700 . . no
C52 H52D 0.9700 . . no
C53 H53A 0.9700 . . no
C53 H53B 0.9700 . . no
C53 H53C 0.9300 . . no
C53B H53A 0.8700 . . no
C53B H53C 0.9700 . . no
C53B H53D 0.9700 . . no
C54 H54A 0.9700 . . no
C54 H54B 0.9700 . . no
C54 H54D 0.5400 . . no
C54B H54A 0.4900 . . no
C54B H54C 0.9700 . . no
C54B H54D 0.9700 . . no
C55 H55A 0.9600 . . no
C55 H55B 0.9600 . . no
C55 H55C 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 70.51(5) . . . yes
S1 Fe1 C1 100.70(8) . . . yes
S1 Fe1 C2 87.85(8) . . . yes
S1 Fe1 C3 112.91(9) . . . yes
S1 Fe1 C4 151.93(9) . . . yes
S1 Fe1 C5 138.77(9) . . . yes
S1 Fe1 C56 63.3(2) . . . yes
S1 Fe1 C56B 93.5(2) . . . yes
S1 Fe1 C57 112.19(17) . . . yes
S1 Fe1 C99 39.22(16) . . . yes
S2 Fe1 C1 90.14(8) . . . yes
S2 Fe1 C2 120.58(9) . . . yes
S2 Fe1 C3 156.17(9) . . . yes
S2 Fe1 C4 131.18(8) . . . yes
S2 Fe1 C5 95.07(8) . . . yes
S2 Fe1 C56 109.3(2) . . . yes
S2 Fe1 C56B 100.8(2) . . . yes
S2 Fe1 C57 66.07(17) . . . yes
S2 Fe1 C99 31.37(17) . . . yes
C1 Fe1 C2 39.25(11) . . . yes
C1 Fe1 C3 66.04(11) . . . yes
C1 Fe1 C4 66.23(10) . . . yes
C1 Fe1 C5 39.26(11) . . . yes
C1 Fe1 C56 146.7(2) . . . yes
C1 Fe1 C56B 164.4(2) . . . yes
C1 Fe1 C57 127.91(19) . . . yes
C1 Fe1 C99 97.76(18) . . . yes
C2 Fe1 C3 39.30(11) . . . yes
C2 Fe1 C4 66.16(11) . . . yes
C2 Fe1 C5 66.05(11) . . . yes
C2 Fe1 C56 108.2(2) . . . yes
C2 Fe1 C56B 136.3(3) . . . yes
C2 Fe1 C57 159.60(18) . . . yes
C2 Fe1 C99 110.27(16) . . . yes
C3 Fe1 C4 39.56(11) . . . yes
C3 Fe1 C5 66.43(11) . . . yes
C3 Fe1 C56 92.3(2) . . . yes
C3 Fe1 C56B 102.5(2) . . . yes
C3 Fe1 C57 127.73(18) . . . yes
C3 Fe1 C99 147.12(16) . . . yes
C4 Fe1 C5 39.83(10) . . . yes
C4 Fe1 C56 113.4(2) . . . yes
C4 Fe1 C56B 98.2(2) . . . yes
C4 Fe1 C57 94.70(18) . . . yes
C4 Fe1 C99 159.38(19) . . . yes
C5 Fe1 C56 153.2(2) . . . yes
C5 Fe1 C56B 127.5(3) . . . yes
C5 Fe1 C57 94.93(18) . . . yes
C5 Fe1 C99 119.59(19) . . . yes
C56 Fe1 C56B 38.4(3) . . . yes
C56 Fe1 C57 85.2(3) . . . yes
C56 Fe1 C99 87.2(3) . . . yes
C56B Fe1 C57 49.8(3) . . . yes
C56B Fe1 C99 97.4(3) . . . yes
C57 Fe1 C99 85.0(2) . . . yes
Fe1 S1 C99 52.2(2) . . . yes
Fe1 S2 C99 55.1(3) . . . yes
Fe1 C1 C5 69.40(15) . . . yes
Fe1 C1 C6 131.12(19) . . . yes
Fe1 C1 C2 69.91(16) . . . yes
C2 C1 C6 124.7(2) . . . no
C5 C1 C6 127.3(3) . . . no
C2 C1 C5 107.7(2) . . . no
Fe1 C2 C3 69.57(16) . . . yes
Fe1 C2 C16 132.1(2) . . . yes
C1 C2 C3 108.2(2) . . . no
C1 C2 C16 125.8(3) . . . no
C3 C2 C16 125.5(3) . . . no
Fe1 C2 C1 70.84(16) . . . yes
Fe1 C3 C2 71.13(16) . . . yes
Fe1 C3 C26 131.1(2) . . . yes
C2 C3 C4 108.4(2) . . . no
C2 C3 C26 125.4(3) . . . no
C4 C3 C26 125.6(2) . . . no
Fe1 C3 C4 70.34(16) . . . yes
Fe1 C4 C5 70.24(15) . . . yes
Fe1 C4 C36 131.19(19) . . . yes
Fe1 C4 C3 70.09(15) . . . yes
C3 C4 C36 124.9(2) . . . no
C5 C4 C36 127.1(2) . . . no
C3 C4 C5 107.6(2) . . . no
Fe1 C5 C1 71.34(16) . . . yes
Fe1 C5 C46 131.10(19) . . . yes
C1 C5 C4 108.1(2) . . . no
Fe1 C5 C4 69.94(15) . . . yes
C4 C5 C46 124.9(2) . . . no
C1 C5 C46 126.4(2) . . . no
C1 C6 C8 121.5(3) . . . no
C7 C6 C8 118.1(3) . . . no
C1 C6 C7 120.2(3) . . . no
C6 C7 C9 120.5(3) . . . no
C6 C8 C10 121.0(3) . . . no
C7 C9 C11 121.5(3) . . . no
C8 C10 C11 121.0(3) . . . no
C9 C11 C10 117.9(3) . . . no
C9 C11 C12 121.6(3) . . . no
C10 C11 C12 120.5(3) . . . no
C11 C12 C13 112.5(3) . . . no
C12 C13 C14 113.1(3) . . . no
C13 C14 C15 113.3(4) . . . no
C2 C16 C18 122.1(3) . . . no
C17 C16 C18 118.0(3) . . . no
C2 C16 C17 119.7(3) . . . no
C16 C17 C19 121.6(3) . . . no
C16 C18 C20 120.7(4) . . . no
C17 C19 C21 120.3(3) . . . no
C18 C20 C21 121.4(4) . . . no
C19 C21 C20 118.0(4) . . . no
C20 C21 C22 121.5(4) . . . no
C19 C21 C22 120.6(4) . . . no
C21 C22 C23 114.5(4) . . . no
C22 C23 C24 113.0(4) . . . no
C23 C24 C25 113.6(5) . . . no
C3 C26 C27 123.4(3) . . . no
C3 C26 C28 118.9(2) . . . no
C27 C26 C28 117.6(3) . . . no
C26 C27 C29 121.0(3) . . . no
C26 C28 C30 121.4(3) . . . no
C27 C29 C31 121.4(3) . . . no
C28 C30 C31 120.8(3) . . . no
C29 C31 C32 122.4(3) . . . no
C30 C31 C32 119.7(3) . . . no
C29 C31 C30 117.9(3) . . . no
C31 C32 C33 113.9(3) . . . no
C32 C33 C34 114.2(3) . . . no
C33 C34 C35 113.5(3) . . . no
C4 C36 C37 118.0(2) . . . no
C37 C36 C38 117.8(3) . . . no
C4 C36 C38 124.2(3) . . . no
C36 C37 C39 120.8(3) . . . no
C36 C38 C40 120.8(3) . . . no
C37 C39 C41 121.5(3) . . . no
C38 C40 C41 121.9(3) . . . no
C39 C41 C40 117.2(3) . . . no
C39 C41 C42B 122.6(4) . . . no
C40 C41 C42 122.4(4) . . . no
C40 C41 C42B 117.9(4) . . . no
C39 C41 C42 119.6(4) . . . no
C41 C42 C43 119.0(5) . . . no
C41 C42 C43B 136.0(8) . . . no
C41 C42 C42B 74.7(9) . . . no
C42B C42 C43B 147.7(13) . . . no
C42B C42 C43 165.9(11) . . . no
C41 C42B C42 80.8(9) . . . no
C41 C42B C43B 99.4(6) . . . no
C42 C43 C44B 88.2(6) . . . no
C43B C43 C44 95.8(10) . . . no
C43B C43 C44B 81.8(10) . . . no
C44 C43 C44B 91.9(6) . . . no
C42 C43 C44 117.3(6) . . . no
C42 C43B C43 139.2(14) . . . no
C42B C43B C43 152.3(12) . . . no
C42B C43B C44B 117.1(7) . . . no
C42 C43B C44B 116.5(9) . . . no
C43 C43B C44B 67.9(9) . . . no
C43 C44 C45 112.7(6) . . . no
C43 C44B C45B 89.3(6) . . . no
C43B C44B C45B 113.4(7) . . . no
O2 C45 C44 90.1(5) . . . yes
C5 C46 C47 119.3(2) . . . no
C47 C46 C48 117.2(3) . . . no
C5 C46 C48 123.4(3) . . . no
C46 C47 C49 120.8(3) . . . no
C46 C48 C50 121.5(4) . . . no
C47 C49 C51 121.6(3) . . . no
C48 C50 C51 121.2(3) . . . no
C49 C51 C50 117.8(3) . . . no
C49 C51 C52 120.7(3) . . . no
C50 C51 C52 121.5(3) . . . no
C51 C52 C53B 116.1(4) . . . no
C51 C52 C53 111.0(5) . . . no
C52 C53 C54 111.3(8) . . . no
C53B C53 C54 81.4(10) . . . no
C52 C53 C53B 80.8(10) . . . no
C52 C53B C54 94.6(7) . . . no
C52 C53B C54B 114.4(8) . . . no
C53 C53B C54 61.8(9) . . . no
C53 C53B C54B 101.9(12) . . . no
C52 C53B C53 61.4(7) . . . no
C53 C54 C54B 98.2(12) . . . no
C53 C54 C55 110.9(9) . . . no
C53B C54 C55 108.6(9) . . . no
C54B C54 C55 92.7(10) . . . no
C53B C54 C54B 61.5(10) . . . no
C53B C54B C54 78.4(10) . . . no
C54 C54B C55B 121.7(14) . . . no
C53B C54B C55B 118.8(12) . . . no
Fe1 C56 O1 178.2(7) . . . yes
Fe1 C56 C56B 56.3(5) . . . yes
O1 C56 O3 84.4(6) . . . yes
O1 C56 C56B 125.3(8) . . . yes
Fe1 C56 O3 97.2(4) . . . yes
Fe1 C56B C56 85.3(6) . . . yes
Fe1 C56B C57 79.9(4) . . . yes
Fe1 C56B O3 175.0(6) . . . yes
O3 C56B C57 98.4(6) . . . yes
C56 C56B C57 149.3(7) . . . no
O3 C56B C56 98.4(7) . . . yes
Fe1 C99 S2 93.5(3) . . . yes
S1 C99 S2 174.4(4) . . . yes
Fe1 C99 S1 88.6(3) . . . yes
C6 C7 H7 120.00 . . . no
C9 C7 H7 120.00 . . . no
C6 C8 H8 120.00 . . . no
C10 C8 H8 119.00 . . . no
C7 C9 H9 119.00 . . . no
C11 C9 H9 119.00 . . . no
C8 C10 H10 120.00 . . . 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 109.00 . . . 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 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 120.00 . . . no
C29 C27 H27 120.00 . . . no
C26 C28 H28 119.00 . . . no
C30 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 120.00 . . . 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 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 110.00 . . . no
H35B C35 H35C 110.00 . . . no
C36 C37 H37 120.00 . . . no
C39 C37 H37 119.00 . . . 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 108.00 . . . no
C41 C42 H42B 108.00 . . . no
C41 C42 H42D 91.00 . . . no
C42B C42 H42A 63.00 . . . no
C42B C42 H42B 69.00 . . . no
C43 C42 H42A 108.00 . . . no
C43 C42 H42B 108.00 . . . no
C43 C42 H42D 136.00 . . . no
C43B C42 H42A 93.00 . . . no
C43B C42 H42B 102.00 . . . no
C43B C42 H42D 128.00 . . . no
H42A C42 H42B 107.00 . . . no
H42A C42 H42D 91.00 . . . no
C41 C42B H42A 116.00 . . . no
C41 C42B H42B 112.00 . . . no
C41 C42B H42C 112.00 . . . no
C41 C42B H42D 112.00 . . . no
C42 C42B H42A 77.00 . . . no
C42 C42B H42B 72.00 . . . no
C42 C42B H42C 124.00 . . . no
C42 C42B H42D 115.00 . . . no
C43B C42B H42A 64.00 . . . no
C43B C42B H42B 69.00 . . . no
C43B C42B H42C 112.00 . . . no
C43B C42B H42D 112.00 . . . no
H42A C42B H42B 117.00 . . . no
H42A C42B H42D 132.00 . . . no
H42B C42B H42C 135.00 . . . no
H42C C42B H42D 110.00 . . . no
C42 C43 H43A 108.00 . . . no
C42 C43 H43B 108.00 . . . no
C42 C43 H43C 63.00 . . . no
C42 C43 H43D 68.00 . . . no
C43B C43 H43A 112.00 . . . no
C43B C43 H43B 125.00 . . . no
C43B C43 H43C 80.00 . . . no
C44 C43 H43A 108.00 . . . no
C44 C43 H43B 108.00 . . . no
C44 C43 H43C 126.00 . . . no
C44 C43 H43D 50.00 . . . no
C44B C43 H43B 143.00 . . . no
C44B C43 H43C 139.00 . . . no
C44B C43 H43D 97.00 . . . no
H43A C43 H43B 107.00 . . . no
H43A C43 H43C 124.00 . . . no
H43A C43 H43D 133.00 . . . no
H43B C43 H43D 119.00 . . . no
H43C C43 H43D 97.00 . . . no
C42 C43B H43C 97.00 . . . no
C42 C43B H43D 119.00 . . . no
C42B C43B H43C 108.00 . . . no
C42B C43B H43D 108.00 . . . no
C43 C43B H42A 155.00 . . . no
C43 C43B H43D 95.00 . . . no
C44B C43B H42A 89.00 . . . no
C44B C43B H43C 108.00 . . . no
C44B C43B H43D 108.00 . . . no
H42A C43B H43C 140.00 . . . no
H42A C43B H43D 101.00 . . . no
H43C C43B H43D 107.00 . . . no
C43 C44 H43D 55.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H45E 102.00 . . . no
C45 C44 H43D 164.00 . . . no
C45 C44 H44A 109.00 . . . no
C45 C44 H44B 109.00 . . . no
C45 C44 H45E 54.00 . . . no
H43D C44 H44A 86.00 . . . no
H43D C44 H44B 70.00 . . . no
H43D C44 H45E 134.00 . . . no
H44A C44 H44B 108.00 . . . no
H44A C44 H45E 64.00 . . . no
H44B C44 H45E 149.00 . . . no
C43 C44B H44C 102.00 . . . no
C43 C44B H44D 137.00 . . . no
C43B C44B H43A 69.00 . . . no
C43B C44B H44C 109.00 . . . no
C43B C44B H44D 109.00 . . . no
C45B C44B H43A 77.00 . . . no
C45B C44B H44C 109.00 . . . no
C45B C44B H44D 109.00 . . . no
H43A C44B H44C 69.00 . . . no
H43A C44B H44D 174.00 . . . no
H44C C44B H44D 108.00 . . . no
O2 C45 H45A 76.00 . . . no
O2 C45 H45B 48.00 . . . no
O2 C45 H45C 155.00 . . . no
O2 C45 H45E 146.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C44 C45 H45C 110.00 . . . no
C44 C45 H45E 57.00 . . . no
H45A C45 H45B 110.00 . . . no
H45A C45 H45C 109.00 . . . no
H45A C45 H45E 106.00 . . . no
H45B C45 H45C 109.00 . . . no
H45B C45 H45E 145.00 . . . no
H45C C45 H45E 57.00 . . . no
C44B C45B H45C 147.00 . . . no
C44B C45B H45D 109.00 . . . no
C44B C45B H45E 109.00 . . . no
C44B C45B H45F 109.00 . . . no
H45C C45B H45D 104.00 . . . no
H45C C45B H45E 54.00 . . . no
H45C C45B H45F 61.00 . . . no
H45D C45B H45E 109.00 . . . no
H45D C45B H45F 109.00 . . . no
H45E C45B H45F 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 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
C51 C52 H52C 108.00 . . . no
C51 C52 H52D 108.00 . . . no
C53 C52 H52A 110.00 . . . no
C53 C52 H52B 109.00 . . . no
C53 C52 H52C 75.00 . . . no
C53 C52 H52D 137.00 . . . no
C53B C52 H52A 73.00 . . . no
C53B C52 H52B 131.00 . . . no
C53B C52 H52C 108.00 . . . no
C53B C52 H52D 108.00 . . . no
H52A C52 H52B 108.00 . . . no
H52A C52 H52C 137.00 . . . no
H52B C52 H52D 71.00 . . . no
H52C C52 H52D 107.00 . . . no
C52 C53 H53A 109.00 . . . no
C52 C53 H53B 109.00 . . . no
C52 C53 H53C 127.00 . . . no
C53B C53 H53A 52.00 . . . no
C53B C53 H53B 160.00 . . . no
C53B C53 H53C 59.00 . . . no
C54 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
C54 C53 H53C 96.00 . . . no
H53A C53 H53B 108.00 . . . no
H53B C53 H53C 102.00 . . . no
C52 C53B H53A 101.00 . . . no
C52 C53B H53C 109.00 . . . no
C52 C53B H53D 109.00 . . . no
C53 C53B H53A 61.00 . . . no
C53 C53B H53C 56.00 . . . no
C53 C53B H53D 149.00 . . . no
C54 C53B H53A 101.00 . . . no
C54 C53B H53C 84.00 . . . no
C54 C53B H53D 148.00 . . . no
C54B C53B H53A 126.00 . . . no
C54B C53B H53C 109.00 . . . no
C54B C53B H53D 109.00 . . . no
H53A C53B H53D 95.00 . . . no
H53C C53B H53D 108.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54D 158.00 . . . no
C53B C54 H54A 76.00 . . . no
C53B C54 H54B 137.00 . . . no
C53B C54 H54D 122.00 . . . no
C54B C54 H54B 134.00 . . . no
C54B C54 H54D 61.00 . . . no
C55 C54 H54A 109.00 . . . no
C55 C54 H54B 109.00 . . . no
C55 C54 H54D 78.00 . . . no
H54A C54 H54B 108.00 . . . no
H54B C54 H54D 84.00 . . . no
C53B C54B H54A 109.00 . . . no
C53B C54B H54C 108.00 . . . no
C53B C54B H54D 108.00 . . . no
C54 C54B H54A 61.00 . . . no
C54 C54B H54C 120.00 . . . no
C55B C54B H54A 132.00 . . . no
C55B C54B H54C 108.00 . . . no
C55B C54B H54D 108.00 . . . no
H54A C54B H54C 60.00 . . . no
H54C C54B H54D 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
C54B C55B H55D 109.00 . . . no
C54B C55B H55E 109.00 . . . 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 C99 -2.9(3) . . . . no
C1 Fe1 S1 C99 -89.2(3) . . . . no
C2 Fe1 S1 C99 -126.5(3) . . . . no
C3 Fe1 S1 C99 -157.5(3) . . . . no
C4 Fe1 S1 C99 -148.0(3) . . . . no
C5 Fe1 S1 C99 -77.7(3) . . . . no
C56 Fe1 S1 C99 121.9(4) . . . . no
C56B Fe1 S1 C99 97.3(4) . . . . no
C57 Fe1 S1 C99 49.6(3) . . . . no
S1 Fe1 S2 C99 3.5(3) . . . . no
C1 Fe1 S2 C99 104.8(3) . . . . no
C2 Fe1 S2 C99 78.7(3) . . . . no
C3 Fe1 S2 C99 106.2(4) . . . . no
C4 Fe1 S2 C99 162.6(3) . . . . no
C5 Fe1 S2 C99 143.8(3) . . . . no
C56 Fe1 S2 C99 -47.6(4) . . . . no
C56B Fe1 S2 C99 -86.5(4) . . . . no
C57 Fe1 S2 C99 -123.1(4) . . . . no
S1 Fe1 C1 C2 -73.05(16) . . . . no
S2 Fe1 C1 C2 -143.23(15) . . . . no
C3 Fe1 C1 C2 37.41(16) . . . . no
C4 Fe1 C1 C2 80.85(17) . . . . no
C5 Fe1 C1 C2 118.9(2) . . . . no
C56 Fe1 C1 C2 -16.0(5) . . . . no
C57 Fe1 C1 C2 157.6(2) . . . . no
C99 Fe1 C1 C2 -112.7(2) . . . . no
S1 Fe1 C1 C5 168.03(14) . . . . no
S2 Fe1 C1 C5 97.85(15) . . . . no
C2 Fe1 C1 C5 -118.9(2) . . . . no
C3 Fe1 C1 C5 -81.51(17) . . . . no
C4 Fe1 C1 C5 -38.07(16) . . . . no
C56 Fe1 C1 C5 -134.9(4) . . . . no
C57 Fe1 C1 C5 38.7(3) . . . . no
C99 Fe1 C1 C5 128.4(2) . . . . no
S1 Fe1 C1 C6 46.0(3) . . . . no
S2 Fe1 C1 C6 -24.2(3) . . . . no
C2 Fe1 C1 C6 119.0(3) . . . . no
C3 Fe1 C1 C6 156.4(3) . . . . no
C4 Fe1 C1 C6 -160.1(3) . . . . no
C5 Fe1 C1 C6 -122.1(3) . . . . no
C56 Fe1 C1 C6 103.0(5) . . . . no
C57 Fe1 C1 C6 -83.4(3) . . . . no
C99 Fe1 C1 C6 6.3(3) . . . . no
C2 Fe1 C4 C36 -156.9(3) . . . . no
C3 Fe1 C4 C36 -119.4(3) . . . . no
C5 Fe1 C4 C36 122.5(3) . . . . no
C56 Fe1 C4 C36 -56.4(4) . . . . no
C56B Fe1 C4 C36 -19.6(4) . . . . no
C57 Fe1 C4 C36 30.4(3) . . . . no
C99 Fe1 C4 C36 118.8(5) . . . . no
C4 Fe1 C57 C56B -96.7(3) . . . . no
C5 Fe1 C57 C56B -136.7(3) . . . . no
C56 Fe1 C57 C56B 16.4(4) . . . . no
C99 Fe1 C57 C56B 104.0(4) . . . . no
S2 Fe1 C99 S1 174.8(5) . . . . no
C1 Fe1 C99 S1 97.4(2) . . . . no
C2 Fe1 C99 S1 59.0(3) . . . . no
C3 Fe1 C99 S1 40.4(5) . . . . no
C4 Fe1 C99 S1 134.9(4) . . . . no
C5 Fe1 C99 S1 132.22(19) . . . . no
C56 Fe1 C99 S1 -49.5(3) . . . . no
C56B Fe1 C99 S1 -86.6(3) . . . . no
C57 Fe1 C99 S1 -134.9(3) . . . . no
S1 Fe1 C99 S2 -174.8(5) . . . . no
S1 Fe1 C5 C1 -18.0(2) . . . . no
S1 Fe1 C2 C1 109.85(15) . . . . no
S2 Fe1 C2 C1 44.05(18) . . . . no
C3 Fe1 C2 C1 -118.8(2) . . . . no
C4 Fe1 C2 C1 -81.05(17) . . . . no
C5 Fe1 C2 C1 -37.31(16) . . . . no
C56 Fe1 C2 C1 170.8(3) . . . . no
C56B Fe1 C2 C1 -157.3(4) . . . . no
C57 Fe1 C2 C1 -59.7(6) . . . . no
C99 Fe1 C2 C1 77.0(2) . . . . no
S1 Fe1 C2 C3 -131.36(16) . . . . no
S2 Fe1 C2 C3 162.84(14) . . . . no
C1 Fe1 C2 C3 118.8(2) . . . . no
C4 Fe1 C2 C3 37.74(16) . . . . no
C5 Fe1 C2 C3 81.49(17) . . . . no
C56 Fe1 C2 C3 -70.4(3) . . . . no
C56B Fe1 C2 C3 -38.5(4) . . . . no
C57 Fe1 C2 C3 59.1(6) . . . . no
C99 Fe1 C2 C3 -164.2(2) . . . . no
S1 Fe1 C2 C16 -11.5(3) . . . . no
S2 Fe1 C2 C16 -77.3(3) . . . . no
C1 Fe1 C2 C16 -121.4(3) . . . . no
C3 Fe1 C2 C16 119.8(3) . . . . no
C4 Fe1 C2 C16 157.6(3) . . . . no
C5 Fe1 C2 C16 -158.7(3) . . . . no
C56 Fe1 C2 C16 49.5(4) . . . . no
C56B Fe1 C2 C16 81.3(4) . . . . no
C57 Fe1 C2 C16 179.0(5) . . . . no
C99 Fe1 C2 C16 -44.4(3) . . . . no
C57 Fe1 C4 C3 149.8(2) . . . . no
C99 Fe1 C4 C3 -121.8(5) . . . . no
S1 Fe1 C4 C5 104.3(2) . . . . no
S2 Fe1 C4 C5 -30.0(2) . . . . no
C1 Fe1 C4 C5 37.54(16) . . . . no
C2 Fe1 C4 C5 80.62(17) . . . . no
C3 Fe1 C4 C5 118.1(2) . . . . no
C56 Fe1 C4 C5 -178.9(3) . . . . no
C56B Fe1 C4 C5 -142.1(3) . . . . no
C57 Fe1 C4 C5 -92.1(2) . . . . no
C99 Fe1 C4 C5 -3.7(5) . . . . no
S1 Fe1 C4 C36 -133.3(2) . . . . no
S2 Fe1 C4 C36 92.5(3) . . . . no
C1 Fe1 C4 C36 160.0(3) . . . . no
S1 Fe1 C3 C2 54.52(17) . . . . no
S2 Fe1 C3 C2 -38.9(3) . . . . no
C1 Fe1 C3 C2 -37.36(16) . . . . no
C4 Fe1 C3 C2 -118.5(2) . . . . no
C5 Fe1 C3 C2 -80.43(17) . . . . no
C56 Fe1 C3 C2 116.5(3) . . . . no
C56B Fe1 C3 C2 153.9(3) . . . . no
C57 Fe1 C3 C2 -157.8(2) . . . . no
C99 Fe1 C3 C2 28.1(4) . . . . no
S1 Fe1 C3 C4 172.99(14) . . . . no
S2 Fe1 C3 C4 79.5(3) . . . . no
C1 Fe1 C3 C4 81.11(17) . . . . no
C2 Fe1 C3 C4 118.5(2) . . . . no
C5 Fe1 C3 C4 38.05(16) . . . . no
C56 Fe1 C3 C4 -125.1(3) . . . . no
C56B Fe1 C3 C4 -87.7(3) . . . . no
C57 Fe1 C3 C4 -39.3(3) . . . . no
C99 Fe1 C3 C4 146.6(4) . . . . no
S1 Fe1 C3 C26 -66.5(3) . . . . no
S2 Fe1 C3 C26 -159.9(2) . . . . no
C1 Fe1 C3 C26 -158.4(3) . . . . no
C2 Fe1 C3 C26 -121.0(3) . . . . no
C4 Fe1 C3 C26 120.5(3) . . . . no
C5 Fe1 C3 C26 158.6(3) . . . . no
C56 Fe1 C3 C26 -4.6(3) . . . . no
C56B Fe1 C3 C26 32.8(4) . . . . no
C57 Fe1 C3 C26 81.2(3) . . . . no
C99 Fe1 C3 C26 -92.9(4) . . . . no
S1 Fe1 C56 C56B -138.1(5) . . . . no
S2 Fe1 C56 C56B -82.9(5) . . . . no
C1 Fe1 C56 C56B 154.6(4) . . . . no
C2 Fe1 C56 C56B 144.0(4) . . . . no
C3 Fe1 C56 C56B 107.3(5) . . . . no
C4 Fe1 C56 C56B 72.7(5) . . . . no
C5 Fe1 C56 C56B 71.2(7) . . . . no
C57 Fe1 C56 C56B -20.4(5) . . . . no
C99 Fe1 C56 C56B -105.6(5) . . . . no
C57 Fe1 C5 C4 91.4(2) . . . . no
C99 Fe1 C5 C4 178.5(2) . . . . no
S1 Fe1 C5 C46 104.4(3) . . . . no
S2 Fe1 C5 C46 38.4(3) . . . . no
C1 Fe1 C5 C46 122.4(3) . . . . no
S1 Fe1 C4 C3 -13.8(3) . . . . no
S2 Fe1 C4 C3 -148.13(14) . . . . no
C1 Fe1 C4 C3 -80.58(17) . . . . no
C2 Fe1 C4 C3 -37.50(16) . . . . no
C5 Fe1 C4 C3 -118.1(2) . . . . no
C56 Fe1 C4 C3 63.0(3) . . . . no
C56B Fe1 C4 C3 99.8(3) . . . . no
S2 Fe1 C56B C56 107.5(4) . . . . no
C2 Fe1 C56B C56 -53.9(6) . . . . no
C3 Fe1 C56B C56 -77.7(5) . . . . no
C4 Fe1 C56B C56 -117.7(4) . . . . no
C5 Fe1 C56B C56 -147.4(4) . . . . no
C57 Fe1 C56B C56 153.0(6) . . . . no
C99 Fe1 C56B C56 75.9(5) . . . . no
S1 Fe1 C56B C57 -116.3(3) . . . . no
S2 Fe1 C56B C57 -45.5(3) . . . . no
C2 Fe1 C56B C57 153.1(3) . . . . no
C3 Fe1 C56B C57 129.3(3) . . . . no
C4 Fe1 C56B C57 89.3(3) . . . . no
C5 Fe1 C56B C57 59.5(4) . . . . no
C56 Fe1 C56B C57 -153.0(6) . . . . no
C99 Fe1 C56B C57 -77.1(3) . . . . no
C1 Fe1 C5 C4 -118.2(2) . . . . no
C2 Fe1 C5 C4 -80.91(17) . . . . no
S1 Fe1 C57 C56B 75.1(3) . . . . no
S2 Fe1 C57 C56B 130.0(3) . . . . no
C1 Fe1 C57 C56B -160.0(3) . . . . no
C2 Fe1 C57 C56B -116.2(6) . . . . no
C3 Fe1 C57 C56B -72.8(4) . . . . no
C2 Fe1 C5 C1 37.30(16) . . . . no
C3 Fe1 C5 C1 80.42(17) . . . . no
C4 Fe1 C5 C1 118.2(2) . . . . no
C2 Fe1 C5 C46 159.7(3) . . . . no
C3 Fe1 C5 C46 -157.2(3) . . . . no
C4 Fe1 C5 C46 -119.4(3) . . . . no
C56 Fe1 C5 C46 -117.1(5) . . . . no
C56B Fe1 C5 C46 -69.3(4) . . . . no
C57 Fe1 C5 C46 -27.9(3) . . . . no
C99 Fe1 C5 C46 59.2(3) . . . . no
S1 Fe1 C56B C56 36.7(5) . . . . no
C3 Fe1 C5 C4 -37.80(16) . . . . no
S1 Fe1 C56 O3 -140.4(4) . . . . no
S2 Fe1 C56 O3 -85.2(3) . . . . no
S2 Fe1 C5 C1 -83.99(15) . . . . no
S1 Fe1 C5 C4 -136.22(15) . . . . no
C1 Fe1 C56 O3 152.3(3) . . . . no
C2 Fe1 C56 O3 141.7(3) . . . . no
C56 Fe1 C5 C1 120.4(5) . . . . no
C56B Fe1 C5 C1 168.3(3) . . . . no
C57 Fe1 C5 C1 -150.4(2) . . . . no
C99 Fe1 C5 C1 -63.3(2) . . . . no
C56B Fe1 C56 O3 -2.3(4) . . . . no
S2 Fe1 C5 C4 157.79(15) . . . . no
C57 Fe1 C99 S2 50.3(3) . . . . no
C56B Fe1 C99 S2 98.6(4) . . . . no
C3 Fe1 C56 O3 105.1(3) . . . . no
C56 Fe1 C5 C4 2.2(6) . . . . no
C56B Fe1 C5 C4 50.1(4) . . . . no
C2 Fe1 C99 S2 -115.9(2) . . . . no
C57 Fe1 C56 O3 -22.6(3) . . . . no
C99 Fe1 C56 O3 -107.9(3) . . . . no
C56 Fe1 C99 S2 135.7(3) . . . . no
C5 Fe1 C99 S2 -42.6(3) . . . . no
C4 Fe1 C56 O3 70.5(4) . . . . no
C5 Fe1 C56 O3 68.9(6) . . . . no
C1 Fe1 C99 S2 -77.4(3) . . . . no
C3 Fe1 C99 S2 -134.4(2) . . . . no
C4 Fe1 C99 S2 -39.9(6) . . . . no
C56 O3 C56B C57 154.2(7) . . . . no
C56B O3 C56 Fe1 2.9(5) . . . . no
C56B O3 C56 O1 -178.1(9) . . . . no
C2 C1 C6 C7 -130.7(3) . . . . no
C2 C1 C6 C8 44.5(4) . . . . no
Fe1 C1 C5 C4 60.56(18) . . . . no
Fe1 C1 C5 C46 -127.8(3) . . . . no
C2 C1 C5 Fe1 -59.65(19) . . . . no
C5 C1 C2 Fe1 59.33(19) . . . . no
Fe1 C1 C6 C8 -48.4(4) . . . . no
Fe1 C1 C2 C3 -59.80(19) . . . . no
C2 C1 C5 C4 0.9(3) . . . . no
C5 C1 C6 C7 42.0(4) . . . . no
C5 C1 C6 C8 -142.8(3) . . . . no
C6 C1 C2 C3 173.4(3) . . . . no
C6 C1 C2 C16 1.9(4) . . . . no
Fe1 C1 C6 C7 136.4(3) . . . . no
Fe1 C1 C2 C16 128.6(3) . . . . no
C5 C1 C2 C16 -172.0(3) . . . . no
C2 C1 C5 C46 172.5(3) . . . . no
C5 C1 C2 C3 -0.5(3) . . . . no
C6 C1 C5 Fe1 126.7(3) . . . . no
C6 C1 C2 Fe1 -126.8(3) . . . . no
C6 C1 C5 C46 -1.2(4) . . . . no
C6 C1 C5 C4 -172.8(3) . . . . no
C1 C2 C3 Fe1 60.60(19) . . . . no
C16 C2 C3 C4 171.4(3) . . . . no
Fe1 C2 C3 C26 127.6(3) . . . . no
Fe1 C2 C3 C4 -60.76(19) . . . . no
C3 C2 C16 C18 54.8(4) . . . . no
C16 C2 C3 Fe1 -127.8(3) . . . . no
C1 C2 C16 C18 -135.1(3) . . . . no
Fe1 C2 C16 C17 145.2(2) . . . . no
C1 C2 C3 C4 -0.2(3) . . . . no
C16 C2 C3 C26 -0.2(4) . . . . no
C1 C2 C16 C17 49.1(4) . . . . no
C3 C2 C16 C17 -121.1(3) . . . . no
C1 C2 C3 C26 -171.8(3) . . . . no
Fe1 C2 C16 C18 -39.0(4) . . . . no
C2 C3 C4 C36 -171.8(3) . . . . no
C2 C3 C4 C5 0.7(3) . . . . no
C4 C3 C26 C28 -123.0(3) . . . . no
Fe1 C3 C4 C5 -60.54(18) . . . . no
C2 C3 C26 C27 -137.7(3) . . . . no
C2 C3 C4 Fe1 61.25(19) . . . . no
C2 C3 C26 C28 47.3(4) . . . . no
C4 C3 C26 C27 52.0(4) . . . . no
Fe1 C3 C4 C36 127.0(3) . . . . no
Fe1 C3 C26 C28 142.7(2) . . . . no
C26 C3 C4 C5 172.4(3) . . . . no
C26 C3 C4 C36 -0.1(4) . . . . no
C26 C3 C4 Fe1 -127.1(3) . . . . no
Fe1 C3 C26 C27 -42.3(4) . . . . no
C3 C4 C36 C37 45.9(4) . . . . no
C3 C4 C5 Fe1 60.44(19) . . . . no
Fe1 C4 C36 C38 -41.8(4) . . . . no
Fe1 C4 C36 C37 139.3(2) . . . . no
Fe1 C4 C5 C1 -61.45(19) . . . . no
C3 C4 C5 C1 -1.0(3) . . . . no
C3 C4 C5 C46 -172.8(2) . . . . no
C36 C4 C5 Fe1 -127.3(3) . . . . no
C36 C4 C5 C1 171.3(3) . . . . no
C36 C4 C5 C46 -0.5(4) . . . . no
Fe1 C4 C5 C46 126.8(3) . . . . no
C5 C4 C36 C38 53.8(4) . . . . no
C3 C4 C36 C38 -135.2(3) . . . . no
C5 C4 C36 C37 -125.1(3) . . . . no
Fe1 C5 C46 C47 138.9(2) . . . . no
C4 C5 C46 C48 -138.4(3) . . . . no
Fe1 C5 C46 C48 -45.3(4) . . . . no
C1 C5 C46 C47 -124.5(3) . . . . no
C4 C5 C46 C47 45.8(4) . . . . no
C1 C5 C46 C48 51.4(4) . . . . no
C1 C6 C7 C9 175.1(3) . . . . no
C8 C6 C7 C9 -0.3(5) . . . . no
C7 C6 C8 C10 0.4(4) . . . . no
C1 C6 C8 C10 -174.8(3) . . . . no
C6 C7 C9 C11 0.1(5) . . . . no
C6 C8 C10 C11 -0.4(4) . . . . no
C7 C9 C11 C10 0.0(5) . . . . no
C7 C9 C11 C12 177.2(3) . . . . no
C8 C10 C11 C9 0.2(4) . . . . no
C8 C10 C11 C12 -177.1(3) . . . . no
C10 C11 C12 C13 90.2(4) . . . . no
C9 C11 C12 C13 -87.0(4) . . . . no
C11 C12 C13 C14 -180.0(3) . . . . no
C12 C13 C14 C15 -179.3(4) . . . . no
C17 C16 C18 C20 -0.6(5) . . . . no
C2 C16 C18 C20 -176.5(3) . . . . no
C2 C16 C17 C19 176.0(3) . . . . no
C18 C16 C17 C19 0.0(5) . . . . no
C16 C17 C19 C21 0.7(5) . . . . no
C16 C18 C20 C21 0.6(7) . . . . no
C17 C19 C21 C20 -0.7(6) . . . . no
C17 C19 C21 C22 -179.9(4) . . . . no
C18 C20 C21 C19 0.1(7) . . . . no
C18 C20 C21 C22 179.2(4) . . . . no
C20 C21 C22 C23 -93.3(5) . . . . no
C19 C21 C22 C23 85.9(5) . . . . no
C21 C22 C23 C24 177.8(4) . . . . no
C22 C23 C24 C25 179.8(5) . . . . no
C3 C26 C28 C30 175.1(3) . . . . no
C28 C26 C27 C29 0.0(5) . . . . no
C3 C26 C27 C29 -175.0(3) . . . . no
C27 C26 C28 C30 -0.2(4) . . . . no
C26 C27 C29 C31 -0.5(6) . . . . no
C26 C28 C30 C31 0.9(5) . . . . no
C27 C29 C31 C30 1.1(6) . . . . no
C27 C29 C31 C32 179.7(4) . . . . no
C28 C30 C31 C29 -1.3(5) . . . . no
C28 C30 C31 C32 -179.9(3) . . . . no
C29 C31 C32 C33 -115.2(4) . . . . no
C30 C31 C32 C33 63.3(5) . . . . no
C31 C32 C33 C34 -178.8(3) . . . . no
C32 C33 C34 C35 -177.7(4) . . . . no
C4 C36 C38 C40 -178.8(3) . . . . no
C37 C36 C38 C40 0.1(4) . . . . no
C4 C36 C37 C39 179.1(3) . . . . no
C38 C36 C37 C39 0.1(4) . . . . no
C36 C37 C39 C41 -0.8(5) . . . . no
C36 C38 C40 C41 0.4(5) . . . . no
C37 C39 C41 C40 1.3(5) . . . . no
C37 C39 C41 C42 -168.1(4) . . . . no
C37 C39 C41 C42B 163.4(5) . . . . no
C38 C40 C41 C42 168.0(4) . . . . no
C38 C40 C41 C42B -164.1(5) . . . . no
C38 C40 C41 C39 -1.1(5) . . . . no
C39 C41 C42 C43 72.1(7) . . . . no
C39 C41 C42 C43B 63.8(14) . . . . no
C39 C41 C42 C42B -104.3(10) . . . . no
C40 C41 C42 C43 -96.8(6) . . . . no
C40 C41 C42 C43B -105.1(13) . . . . no
C40 C41 C42 C42B 86.8(10) . . . . no
C39 C41 C42B C43B 85.4(6) . . . . no
C42B C41 C42 C43 176.5(13) . . . . no
C42B C41 C42 C43B 168.1(19) . . . . no
C42 C41 C42B C43B -5.1(8) . . . . no
C40 C41 C42B C42 -107.4(10) . . . . no
C40 C41 C42B C43B -112.6(6) . . . . no
C39 C41 C42B C42 90.6(10) . . . . no
C43B C42 C43 C44B 73(2) . . . . no
C41 C42 C43 C44 -179.8(5) . . . . no
C41 C42 C43B C42B -158(3) . . . . no
C41 C42 C42B C43B 165(2) . . . . no
C43B C42 C43 C44 -19(2) . . . . no
C43 C42 C43B C42B 178(2) . . . . no
C41 C42 C43 C43B -161(2) . . . . no
C41 C42 C43B C43 24(3) . . . . no
C43B C42 C42B C41 -165(2) . . . . no
C42B C42 C43B C44B 96(2) . . . . no
C41 C42 C43 C44B -88.6(7) . . . . no
C43 C42 C43B C44B -86(2) . . . . no
C41 C42 C43B C44B -62.3(16) . . . . no
C42B C42 C43B C43 -178(2) . . . . no
C41 C42B C43B C43 19(3) . . . . no
C41 C42B C43B C42 16(2) . . . . no
C41 C42B C43B C44B -75.2(8) . . . . no
C42 C42B C43B C43 3(3) . . . . no
C42 C42B C43B C44B -91(3) . . . . no
C44 C43 C43B C42B 162(2) . . . . no
C44 C43 C43B C42 163.4(18) . . . . no
C43B C43 C44 C45 175.8(10) . . . . no
C44 C43 C43B C44B -91.1(6) . . . . no
C42 C43 C44 C45 -177.1(6) . . . . no
C42 C43 C43B C42B -1.1(10) . . . . no
C44 C43 C44B C45B -48.1(6) . . . . no
C42 C43 C43B C44B 105.5(19) . . . . no
C44B C43 C43B C42B -107(2) . . . . no
C42 C43 C44B C45B -165.4(6) . . . . no
C44B C43 C44 C45 93.9(7) . . . . no
C42 C43 C44B C43B -21.7(8) . . . . no
C44B C43 C43B C42 -105.5(19) . . . . no
C43B C43 C44B C45B -143.6(10) . . . . no
C44 C43 C44B C43B 95.6(10) . . . . no
C42B C43B C44B C45B -169.9(7) . . . . no
C42 C43B C44B C45B 175.5(10) . . . . no
C42 C43B C44B C43 135.3(15) . . . . no
C43 C43B C44B C45B 40.2(11) . . . . no
C42B C43B C44B C43 149.9(13) . . . . no
C43 C44 C45 O2 99.6(6) . . . . no
C47 C46 C48 C50 0.5(5) . . . . no
C5 C46 C47 C49 175.7(3) . . . . no
C48 C46 C47 C49 -0.4(4) . . . . no
C5 C46 C48 C50 -175.4(3) . . . . no
C46 C47 C49 C51 0.9(4) . . . . no
C46 C48 C50 C51 -1.1(6) . . . . no
C47 C49 C51 C50 -1.5(5) . . . . no
C47 C49 C51 C52 178.6(3) . . . . no
C48 C50 C51 C52 -178.5(4) . . . . no
C48 C50 C51 C49 1.5(5) . . . . no
C49 C51 C52 C53 85.6(6) . . . . no
C50 C51 C52 C53B -53.4(7) . . . . no
C50 C51 C52 C53 -94.4(7) . . . . no
C49 C51 C52 C53B 126.6(6) . . . . no
C51 C52 C53 C53B 105.8(8) . . . . no
C53 C52 C53B C54 -54.3(9) . . . . no
C51 C52 C53 C54 -177.2(8) . . . . no
C53B C52 C53 C54 77.0(11) . . . . no
C51 C52 C53B C54 -145.4(6) . . . . no
C51 C52 C53B C54B 178.2(9) . . . . no
C53 C52 C53B C54B -90.6(13) . . . . no
C51 C52 C53B C53 -91.2(9) . . . . no
C52 C53 C53B C54B 111.4(8) . . . . no
C54 C53 C53B C52 -113.4(7) . . . . no
C52 C53 C53B C54 113.4(7) . . . . no
C53B C53 C54 C55 -93.5(12) . . . . no
C53B C53 C54 C54B 2.6(11) . . . . no
C52 C53 C54 C54B -74.0(12) . . . . no
C54 C53 C53B C54B -1.9(8) . . . . no
C52 C53 C54 C53B -76.6(11) . . . . no
C52 C53 C54 C55 -170.1(10) . . . . no
C52 C53B C54B C54 66.4(12) . . . . no
C52 C53B C54B C55B -173.6(13) . . . . no
C52 C53B C54 C54B -123.1(10) . . . . no
C52 C53B C54 C53 54.0(7) . . . . no
C54B C53B C54 C53 177.1(13) . . . . no
C54 C53B C54B C55B 120.0(17) . . . . no
C53 C53B C54B C54 2.6(11) . . . . no
C53 C53B C54B C55B 122.6(15) . . . . no
C53 C53B C54 C55 100.2(12) . . . . no
C53 C53B C54 C54B -177.1(13) . . . . no
C54B C53B C54 C55 -82.7(11) . . . . no
C52 C53B C54 C55 154.2(9) . . . . no
C55 C54 C54B C53B 109.8(8) . . . . no
C53 C54 C54B C53B -1.8(8) . . . . no
C53B C54 C54B C55B -116.9(15) . . . . no
C53 C54 C54B C55B -118.6(14) . . . . no
C55 C54 C54B C55B -7.1(16) . . . . no
Fe1 C56 C56B C57 61.0(12) . . . . no
Fe1 C56 C56B O3 -176.6(6) . . . . no
O1 C56 C56B O3 2.4(11) . . . . no
O1 C56 C56B C57 -120.1(13) . . . . no
O1 C56 C56B Fe1 178.9(8) . . . . no
O3 C56 C56B C57 -122.5(14) . . . . no
O3 C56 C56B Fe1 176.6(6) . . . . no
C56 C56B C57 Fe1 -62.3(12) . . . . no
O3 C56B C57 Fe1 175.3(6) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 O2 3.087(6) . 2_777 no
Fe1 C99 2.959(5) . 2_667 no
Fe1 S1 3.2932(15) . 2_667 no
Fe1 S2 3.1747(16) . 2_667 no
Fe1 H48 3.5000 . . no
Fe1 H27 3.4600 . . no
Fe1 H38 3.5000 . . no
Fe1 H8 3.4900 . . no
Fe1 H18 3.4400 . . no
S1 S2 2.713(2) . . no
S1 O1 2.849(7) . . no
S1 C1 3.501(3) . . no
S1 C2 3.148(3) . . no
S1 C8 3.584(3) . . no
S1 C16 3.318(3) . . no
S1 C18 3.105(4) . . no
S1 C56 2.272(7) . . no
S1 C56B 2.922(7) . . no
S1 C57 3.623(6) . . no
S1 Fe1 3.2932(15) . 2_667 no
S2 Fe1 3.1747(16) . 2_667 no
S2 C8 3.694(3) . 2_667 no
S2 C48 3.274(4) . . no
S2 S1 2.713(2) . . no
S2 C1 3.151(3) . . no
S2 C5 3.265(3) . . no
S2 C6 3.410(3) . . no
S2 C8 3.523(3) . . no
S2 C46 3.658(3) . . no
S2 C57 2.341(6) . . no
S2 C56 3.385(7) . . no
S2 C56B 2.994(7) . . no
S1 H48 2.9600 . 2_667 no
S1 H8 2.7800 . . no
S1 H18 2.6700 . . no
S2 H48 2.5000 . . no
S2 H8 2.8800 . 2_667 no
O1 S1 2.849(7) . . no
O1 C27 3.284(9) . . no
O1 C55B 2.78(2) . 1_556 no
O2 C38 3.370(7) . 2_777 no
O2 Fe1 3.087(6) . 2_777 no
O3 C10 3.096(6) . 2_667 no
O3 C24 3.204(8) . 1_565 no
O1 H27 2.8000 . . no
O1 H55D 1.8200 . 1_556 no
O2 H38 2.5300 . 2_777 no
O3 H24B 2.3300 . 1_565 no
O3 H27 2.7100 . . no
O3 H10 2.5900 . 2_667 no
C1 S1 3.501(3) . . no
C1 S2 3.151(3) . . no
C1 C3 2.321(4) . . no
C1 C4 2.329(4) . . no
C1 C16 2.598(4) . . no
C1 C46 2.605(4) . . no
C1 C99 3.047(6) . . no
C2 C56B 3.409(7) . . no
C2 S1 3.148(3) . . no
C2 C4 2.320(4) . . no
C2 C5 2.319(4) . . no
C2 C6 2.584(4) . . no
C2 C26 2.586(4) . . no
C2 C56 3.221(8) . . no
C2 C99 3.307(6) . . no
C3 C56 2.854(7) . . no
C3 C56B 2.866(7) . . no
C3 C16 2.586(4) . . no
C3 C1 2.321(4) . . no
C3 C5 2.319(4) . . no
C3 C36 2.584(4) . . no
C4 C57 2.999(6) . . no
C4 C46 2.597(4) . . no
C4 C56B 2.783(6) . . no
C4 C2 2.320(4) . . no
C4 C26 2.590(4) . . no
C4 C1 2.329(4) . . no
C4 C56 3.306(7) . . no
C5 C57 3.008(6) . . no
C5 C36 2.620(4) . . no
C5 C56B 3.286(7) . . no
C5 S2 3.265(3) . . no
C5 C2 2.319(4) . . no
C5 C3 2.319(4) . . no
C5 C6 2.611(4) . . no
C5 C99 3.470(6) . . no
C6 C17 3.220(4) . . no
C6 C48 3.378(5) . . no
C7 C46 3.213(5) . . no
C7 C48 3.253(6) . . no
C8 S2 3.694(3) . 2_667 no
C8 C99 3.344(6) . . no
C8 C99 3.439(6) . 2_667 no
C8 C17 3.192(4) . . no
C8 C16 3.187(4) . . no
C8 S1 3.584(3) . . no
C8 S2 3.523(3) . . no
C10 O3 3.096(6) . 2_667 no
C16 C28 3.168(4) . . no
C16 C8 3.187(4) . . no
C17 C8 3.192(4) . . no
C17 C6 3.220(4) . . no
C18 S1 3.105(4) . . no
C18 C26 3.324(5) . . no
C18 C28 3.304(5) . . no
C22 C45B 3.471(12) . 1_445 no
C24 O3 3.204(8) . 1_545 no
C26 C18 3.324(5) . . no
C26 C37 3.125(4) . . no
C27 C56B 3.424(7) . . no
C27 C56 3.186(8) . . no
C27 C36 3.304(4) . . no
C27 O1 3.284(9) . . no
C27 C37 3.223(5) . . no
C28 C16 3.168(4) . . no
C28 C18 3.304(5) . . no
C29 C55 3.469(13) . 1_556 no
C31 C55 3.556(13) . 1_556 no
C36 C47 3.195(4) . . no
C36 C27 3.304(4) . . no
C37 C27 3.223(5) . . no
C37 C26 3.125(4) . . no
C38 C46 3.396(4) . . no
C38 C56B 3.525(7) . . no
C38 C47 3.325(4) . . no
C38 O2 3.370(7) . 2_777 no
C38 C57 3.184(7) . . no
C39 C44B 3.144(8) . . no
C42B C51 3.426(7) . 2_777 no
C42B C52 3.557(9) . 2_777 no
C44B C39 3.144(8) . . no
C45B C22 3.471(12) . 1_665 no
C46 C38 3.396(4) . . no
C46 C7 3.213(5) . . no
C47 C38 3.325(4) . . no
C47 C36 3.195(4) . . no
C48 C6 3.378(5) . . no
C48 C7 3.253(6) . . no
C48 S2 3.274(4) . . no
C51 C42B 3.426(7) . 2_777 no
C52 C42B 3.557(9) . 2_777 no
C55 C31 3.556(13) . 1_554 no
C55 C29 3.469(13) . 1_554 no
C55B O1 2.78(2) . 1_554 no
C56 C26 3.243(7) . . no
C56 S2 3.385(7) . . no
C56 S1 2.272(7) . . no
C56 C27 3.186(8) . . no
C56 C4 3.306(7) . . no
C56 C57 2.571(9) . . no
C56 C99 2.570(9) . . no
C56 C3 2.854(7) . . no
C56 C2 3.221(8) . . no
C56B C99 2.583(9) . . no
C56B O1 2.022(10) . . no
C56B S1 2.922(7) . . no
C56B C38 3.525(7) . . no
C56B C5 3.286(7) . . no
C56B C4 2.783(6) . . no
C56B C36 3.364(6) . . no
C56B S2 2.994(7) . . no
C56B C26 3.516(7) . . no
C56B C2 3.409(7) . . no
C56B C27 3.424(7) . . no
C56B C3 2.866(7) . . no
C57 S2 2.341(6) . . no
C57 C5 3.008(6) . . no
C57 C36 3.447(6) . . no
C57 C99 2.603(7) . . no
C57 O3 2.034(8) . . no
C57 C4 2.999(6) . . no
C57 S1 3.623(6) . . no
C57 C38 3.184(7) . . no
C57 C56 2.571(9) . . no
C57 C46 3.444(6) . . no
C99 C1 3.047(6) . . no
C99 C8 3.439(6) . 2_667 no
C99 C5 3.470(6) . . no
C99 C56B 2.583(9) . . no
C99 Fe1 2.959(5) . 2_667 no
C99 C2 3.307(6) . . no
C99 C8 3.344(6) . . no
C99 C57 2.603(7) . . no
C99 C56 2.570(9) . . no
C99 C6 3.463(6) . . no
C1 H17 2.9300 . . no
C2 H8 2.9600 . . no
C2 H28 2.8800 . . no
C3 H18 3.1000 . . no
C3 H37 2.8600 . . no
C4 H47 2.8800 . . no
C5 H7 2.9200 . . no
C6 H48 3.0800 . . no
C6 H17 2.8100 . . no
C7 H37 2.8800 . 2_767 no
C8 H17 3.0400 . . no
C9 H39 3.0300 . 2_767 no
C14 H33A 3.0400 . 1_444 no
C16 H8 2.8300 . . no
C16 H28 2.7100 . . no
C17 H47 2.8500 . 2_767 no
C18 H28 3.0900 . . no
C22 H45D 2.6700 . 1_445 no
C26 H18 3.0600 . . no
C26 H37 2.6900 . . no
C27 H55A 2.8200 . 1_556 no
C27 H37 3.0500 . . no
C28 H7 3.0600 . 2_767 no
C29 H54B 3.0900 . 1_556 no
C29 H55A 2.8700 . 1_556 no
C30 H53B 3.0800 . 2_767 no
C30 H33B 2.8300 . . no
C33 H30 2.9900 . . no
C34 H20 3.0300 . 2_768 no
C36 H47 2.7300 . . no
C36 H27 3.0300 . . no
C37 H17 2.9100 . 2_767 no
C38 H47 3.0800 . . no
C39 H44C 2.5600 . . no
C40 H43C 3.0400 . . no
C41 H44C 2.7700 . . no
C43 H19 2.8800 . 2_767 no
C43B H39 3.0800 . . no
C44B H39 2.7200 . . no
C45B H22A 2.9700 . 1_665 no
C46 H7 2.7100 . . no
C47 H28 2.8400 . 2_767 no
C48 H44B 2.7700 . 2_777 no
C48 H7 2.9400 . . no
C49 H28 3.0300 . 2_767 no
C49 H42D 2.7200 . 2_777 no
C49 H53B 2.9900 . . no
C49 H42B 3.0000 . 2_777 no
C50 H53D 2.9300 . . no
C51 H42D 2.7400 . 2_777 no
C51 H42B 3.0100 . 2_777 no
C52 H42D 3.0600 . 2_777 no
C53 H30 2.9200 . 2_767 no
C53B H50 2.9700 . . no
C55 H55E 2.8200 . . no
C55 H55D 2.3700 . . no
C55B H55A 2.0700 . . no
C55B H55C 2.8900 . . no
C56 H55D 2.7100 . 1_556 no
C56 H27 2.7200 . . no
C56 H18 3.0000 . . no
C56B H27 2.7800 . . no
C57 H38 2.4900 . . no
C57 H8 2.9800 . 2_667 no
C99 H8 2.8300 . . no
C99 H8 2.8500 . 2_667 no
H7 C5 2.9200 . . no
H7 C46 2.7100 . . no
H7 C48 2.9400 . . no
H7 C28 3.0600 . 2_767 no
H8 Fe1 3.4900 . . no
H8 S1 2.7800 . . no
H8 C2 2.9600 . . no
H8 C16 2.8300 . . no
H8 C99 2.8300 . . no
H8 H45A 2.4800 . 1_445 no
H8 S2 2.8800 . 2_667 no
H8 C57 2.9800 . 2_667 no
H8 C99 2.8500 . 2_667 no
H9 H12B 2.4800 . . no
H9 H33A 2.4800 . 2_767 no
H10 H12A 2.4300 . . no
H10 O3 2.5900 . 2_667 no
H12A H10 2.4300 . . no
H12A H14B 2.5400 . . no
H12B H9 2.4800 . . no
H12B H14A 2.5300 . . no
H12B H14A 2.3500 . 2_656 no
H13A H15C 2.5400 . . no
H13B H15B 2.5400 . . no
H13B H35B 2.5800 . 2_767 no
H14A H12B 2.5300 . . no
H14A H12B 2.3500 . 2_656 no
H14B H12A 2.5400 . . no
H14B H33A 2.5000 . 1_444 no
H14B H24A 2.5800 . 2_657 no
H15B H13B 2.5400 . . no
H15C H13A 2.5400 . . no
H17 C1 2.9300 . . no
H17 C6 2.8100 . . no
H17 C8 3.0400 . . no
H17 C37 2.9100 . 2_767 no
H18 Fe1 3.4400 . . no
H18 S1 2.6700 . . no
H18 C3 3.1000 . . no
H18 C26 3.0600 . . no
H18 C56 3.0000 . . no
H18 H55A 2.5600 . 1_556 no
H19 H22B 2.4900 . . no
H19 C43 2.8800 . 2_767 no
H19 H43A 2.5100 . 2_767 no
H19 H43B 2.4000 . 2_767 no
H20 H22A 2.4400 . . no
H20 C34 3.0300 . 2_768 no
H20 H34B 2.4000 . 2_768 no
H22A C45B 2.9700 . 1_445 no
H22A H20 2.4400 . . no
H22A H24A 2.4700 . . no
H22A H45D 2.1800 . 1_445 no
H22B H19 2.4900 . . no
H22B H24B 2.5000 . . no
H22B H45D 2.4500 . 1_445 no
H22B H45B 2.4600 . 2_767 no
H23A H25B 2.5400 . . no
H23B H25C 2.5400 . . no
H23B H49 2.5600 . 2_767 no
H24A H22A 2.4700 . . no
H24A H14B 2.5800 . 2_657 no
H24B O3 2.3300 . 1_545 no
H24B H22B 2.5000 . . no
H25B H23A 2.5400 . . no
H25C H23B 2.5400 . . no
H27 Fe1 3.4600 . . no
H27 O1 2.8000 . . no
H27 O3 2.7100 . . no
H27 C36 3.0300 . . no
H27 C56 2.7200 . . no
H27 C56B 2.7800 . . no
H28 C2 2.8800 . . no
H28 C16 2.7100 . . no
H28 C18 3.0900 . . no
H28 C47 2.8400 . 2_767 no
H28 C49 3.0300 . 2_767 no
H29 H32A 2.3900 . . no
H30 C33 2.9900 . . no
H30 H33B 2.4600 . . no
H30 C53 2.9200 . 2_767 no
H30 H53B 2.2900 . 2_767 no
H32A H29 2.3900 . . no
H32A H34A 2.5500 . . no
H32B H34B 2.5600 . . no
H33A C14 3.0400 . 1_666 no
H33A H14B 2.5000 . 1_666 no
H33A H35B 2.5300 . . no
H33A H9 2.4800 . 2_767 no
H33B C30 2.8300 . . no
H33B H30 2.4600 . . no
H33B H35C 2.5700 . . no
H34A H32A 2.5500 . . no
H34B H32B 2.5600 . . no
H34B H20 2.4000 . 2_768 no
H34B H55B 2.5500 . 2_767 no
H35A H44D 2.5500 . 2_878 no
H35B H33A 2.5300 . . no
H35B H13B 2.5800 . 2_767 no
H35C H33B 2.5700 . . no
H37 C3 2.8600 . . no
H37 C26 2.6900 . . no
H37 C27 3.0500 . . no
H37 C7 2.8800 . 2_767 no
H38 Fe1 3.5000 . . no
H38 C57 2.4900 . . no
H38 O2 2.5300 . 2_777 no
H38 H43B 2.5200 . 2_777 no
H39 C43B 3.0800 . . no
H39 C44B 2.7200 . . no
H39 H42A 2.5500 . . no
H39 H44C 2.1300 . . no
H39 C9 3.0300 . 2_767 no
H40 H42B 2.4400 . . no
H40 H42D 2.3300 . . no
H42A H39 2.5500 . . no
H42B H40 2.4400 . . no
H42B C49 3.0000 . 2_777 no
H42B C51 3.0100 . 2_777 no
H42C H44D 2.5200 . . no
H42D H40 2.3300 . . no
H42D C49 2.7200 . 2_777 no
H42D C51 2.7400 . 2_777 no
H42D C52 3.0600 . 2_777 no
H43A H19 2.5100 . 2_767 no
H43B H45B 2.4900 . . no
H43B H45F 2.4000 . . no
H43B H19 2.4000 . 2_767 no
H43B H38 2.5200 . 2_777 no
H43C C40 3.0400 . . no
H44A H44D 2.1500 . . no
H44A H45D 2.5000 . . no
H44A H45F 2.6000 . . no
H44B C48 2.7700 . 2_777 no
H44C C39 2.5600 . . no
H44C C41 2.7700 . . no
H44C H39 2.1300 . . no
H44D H42C 2.5200 . . no
H44D H44A 2.1500 . . no
H44D H35A 2.5500 . 2_878 no
H45A H8 2.4800 . 1_665 no
H45B H43B 2.4900 . . no
H45B H45F 2.1100 . . no
H45B H22B 2.4600 . 2_767 no
H45D C22 2.6700 . 1_665 no
H45D H22A 2.1800 . 1_665 no
H45D H22B 2.4500 . 1_665 no
H45D H44A 2.5000 . . no
H45F H43B 2.4000 . . no
H45F H44A 2.6000 . . no
H45F H45B 2.1100 . . no
H47 C4 2.8800 . . no
H47 C36 2.7300 . . no
H47 C38 3.0800 . . no
H47 C17 2.8500 . 2_767 no
H48 Fe1 3.5000 . . no
H48 S2 2.5000 . . no
H48 C6 3.0800 . . no
H48 S1 2.9600 . 2_667 no
H49 H52B 2.4800 . . no
H49 H52C 2.3200 . . no
H49 H23B 2.5600 . 2_767 no
H50 C53B 2.9700 . . no
H50 H52A 2.4400 . . no
H50 H53D 2.4600 . . no
H52A H50 2.4400 . . no
H52A H54A 2.4100 . . no
H52A H54C 2.2800 . . no
H52B H49 2.4800 . . no
H52B H54B 2.5100 . . no
H52C H49 2.3200 . . no
H52C H54B 2.2000 . . no
H52D H54C 2.5600 . . no
H53A H55B 2.4200 . . no
H53B C49 2.9900 . . no
H53B H55C 2.5400 . . no
H53B C30 3.0800 . 2_767 no
H53B H30 2.2900 . 2_767 no
H53C H55B 2.1700 . . no
H53C H55C 2.4900 . . no
H53D C50 2.9300 . . no
H53D H50 2.4600 . . no
H53D H55E 2.5500 . . no
H54A H52A 2.4100 . . no
H54B C29 3.0900 . 1_554 no
H54B H52B 2.5100 . . no
H54B H52C 2.2000 . . no
H54C H52A 2.2800 . . no
H54C H52D 2.5600 . . no
H55A C27 2.8200 . 1_554 no
H55A C29 2.8700 . 1_554 no
H55A C55B 2.0700 . . no
H55A H18 2.5600 . 1_554 no
H55A H55D 2.0500 . . no
H55B H53A 2.4200 . . no
H55B H53C 2.1700 . . no
H55B H34B 2.5500 . 2_767 no
H55C C55B 2.8900 . . no
H55C H53B 2.5400 . . no
H55C H53C 2.4900 . . no
H55D O1 1.8200 . 1_554 no
H55D C55 2.3700 . . no
H55D C56 2.7100 . 1_554 no
H55D H55A 2.0500 . . no
H55E C55 2.8200 . . no
H55E H53D 2.5500 . . 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 S1 0.9300 2.7800 3.584(3) 145.00 . yes
C10 H10 O3 0.9300 2.5900 3.096(6) 115.00 2_667 yes
C18 H18 S1 0.9300 2.6700 3.105(4) 109.00 . yes
C24 H24B O3 0.9700 2.3300 3.204(8) 150.00 1_545 yes
C38 H38 O2 0.9300 2.5300 3.370(7) 150.00 2_777 yes
C48 H48 S2 0.9300 2.5000 3.274(4) 141.00 . yes
C55B H55D O1 0.9600 1.8200 2.78(2) 177.00 1_554 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 997916'
