# 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         'C18 F12 Hg3, C10 H15 Fe P5, 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            'C29 H17 Cl2 F12 Fe Hg3 P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1476.80
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0033 0.0016 '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                   11.7330(2)
_cell_length_b                   12.1852(2)
_cell_length_c                   13.1641(2)
_cell_angle_alpha                85.129(1)
_cell_angle_beta                 80.243(1)
_cell_angle_gamma                74.103(2)
_cell_volume                     1782.43(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    20247
_cell_measurement_theta_min      3.1335
_cell_measurement_theta_max      30.0688
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.1908
_exptl_crystal_size_mid          0.1242
_exptl_crystal_size_min          0.0962
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1348
_exptl_absorpt_coefficient_mu    13.702
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_meas_temp ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            43547
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7854
# number of observed reflections (> n sig(I))
_reflns_number_gt                6612
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0110P)²]         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         7854
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0311
_refine_ls_wR_factor_gt          0.0307
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.113

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

# 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
Hg1 Hg Uani 0.93884(1) 0.07581(1) 0.81919(1) 1.000 0.0170(1) . .
Hg2 Hg Uani 1.04770(1) -0.21791(1) 0.91525(1) 1.000 0.0178(1) . .
Hg3 Hg Uani 1.22792(1) -0.01852(1) 0.90606(1) 1.000 0.0170(1) . .
F1 F Uani 0.84385(17) -0.33886(17) 0.90887(15) 1.000 0.0287(7) . .
F2 F Uani 0.61905(17) -0.26224(17) 0.86431(15) 1.000 0.0279(7) . .
F3 F Uani 0.53098(16) -0.03725(17) 0.81056(14) 1.000 0.0251(7) . .
F4 F Uani 0.67327(16) 0.10529(16) 0.79053(13) 1.000 0.0213(6) . .
F5 F Uani 1.45064(16) -0.14280(16) 1.01177(14) 1.000 0.0233(7) . .
F6 F Uani 1.52403(17) -0.35560(17) 1.09751(15) 1.000 0.0281(7) . .
F7 F Uani 1.38929(18) -0.50470(17) 1.10508(15) 1.000 0.0305(7) . .
F8 F Uani 1.18232(17) -0.44436(16) 1.02472(15) 1.000 0.0276(7) . .
F9 F Uani 0.89913(17) 0.33896(17) 0.75733(15) 1.000 0.0279(7) . .
F10 F Uani 1.03286(18) 0.48699(17) 0.76326(16) 1.000 0.0322(7) . .
F11 F Uani 1.24985(18) 0.41349(17) 0.82568(16) 1.000 0.0316(7) . .
F12 F Uani 1.33406(17) 0.19241(17) 0.88584(14) 1.000 0.0259(7) . .
C11 C Uani 0.8368(3) -0.0414(3) 0.8373(2) 1.000 0.0160(10) . .
C12 C Uani 0.8815(3) -0.1575(3) 0.8683(2) 1.000 0.0180(11) . .
C13 C Uani 0.8057(3) -0.2287(3) 0.8778(2) 1.000 0.0195(11) . .
C14 C Uani 0.6888(3) -0.1902(3) 0.8571(2) 1.000 0.0197(11) . .
C15 C Uani 0.6451(3) -0.0770(3) 0.8293(2) 1.000 0.0203(11) . .
C16 C Uani 0.7190(3) -0.0049(3) 0.8194(2) 1.000 0.0168(10) . .
C17 C Uani 1.2095(3) -0.2618(3) 0.9717(2) 1.000 0.0184(11) . .
C18 C Uani 1.2797(3) -0.1835(3) 0.9673(2) 1.000 0.0165(10) . .
C19 C Uani 1.3836(3) -0.2175(3) 1.0112(2) 1.000 0.0184(11) . .
C20 C Uani 1.4218(3) -0.3241(3) 1.0568(2) 1.000 0.0194(11) . .
C21 C Uani 1.3536(3) -0.4014(3) 1.0607(3) 1.000 0.0216(11) . .
C22 C Uani 1.2479(3) -0.3680(3) 1.0180(2) 1.000 0.0197(11) . .
C23 C Uani 1.1606(3) 0.1476(3) 0.8521(2) 1.000 0.0173(10) . .
C24 C Uani 1.0478(3) 0.1849(3) 0.8186(2) 1.000 0.0165(10) . .
C25 C Uani 1.0072(3) 0.2989(3) 0.7890(2) 1.000 0.0194(11) . .
C26 C Uani 1.0733(3) 0.3767(3) 0.7926(3) 1.000 0.0213(11) . .
C27 C Uani 1.1843(3) 0.3394(3) 0.8241(3) 1.000 0.0215(11) . .
C28 C Uani 1.2257(3) 0.2256(3) 0.8536(2) 1.000 0.0186(11) . .
Fe1 Fe Uani 0.28743(4) 0.81243(4) 0.53819(3) 1.000 0.0155(1) . .
P1 P Uani 0.15492(8) 0.88668(9) 0.68556(7) 1.000 0.0239(3) . .
P2 P Uani 0.08418(8) 0.80865(9) 0.58214(8) 1.000 0.0271(3) . .
P3 P Uani 0.13518(8) 0.87270(9) 0.43235(7) 1.000 0.0256(3) . .
P4 P Uani 0.23634(9) 0.98889(8) 0.44392(7) 1.000 0.0244(3) . .
P5 P Uani 0.24828(9) 0.99878(8) 0.60062(7) 1.000 0.0241(3) . .
C1 C Uani 0.4056(3) 0.6889(3) 0.6190(3) 1.000 0.0233(11) . .
C2 C Uani 0.4675(3) 0.7635(3) 0.5602(3) 1.000 0.0238(11) . .
C3 C Uani 0.4615(3) 0.7551(3) 0.4548(3) 1.000 0.0212(11) . .
C4 C Uani 0.3931(3) 0.6769(3) 0.4473(2) 1.000 0.0190(11) . .
C5 C Uani 0.3583(3) 0.6348(3) 0.5490(3) 1.000 0.0218(11) . .
C6 C Uani 0.3991(4) 0.6633(4) 0.7329(3) 1.000 0.0397(16) . .
C7 C Uani 0.5361(4) 0.8337(4) 0.6009(3) 1.000 0.0438(16) . .
C8 C Uani 0.5276(3) 0.8104(3) 0.3664(3) 1.000 0.0328(12) . .
C9 C Uani 0.3706(3) 0.6379(3) 0.3497(3) 1.000 0.0305(12) . .
C10 C Uani 0.2937(4) 0.5431(3) 0.5768(3) 1.000 0.0371(16) . .
Cl1 Cl Uani 0.22922(10) 0.40786(10) 0.33152(9) 1.000 0.0492(4) . .
Cl2 Cl Uani 0.12802(12) 0.32500(11) 0.53138(8) 1.000 0.0557(4) . .
C29 C Uani 0.1148(6) 0.3669(8) 0.4043(4) 1.000 0.158(5) . .
H6A H Uiso 0.39130 0.73200 0.76720 1.000 0.0590 calc R
H6B H Uiso 0.47100 0.60750 0.74650 1.000 0.0590 calc R
H6C H Uiso 0.33100 0.63400 0.75790 1.000 0.0590 calc R
H7A H Uiso 0.50410 0.84900 0.67190 1.000 0.0660 calc R
H7B H Uiso 0.52880 0.90450 0.56130 1.000 0.0660 calc R
H7C H Uiso 0.61910 0.79240 0.59540 1.000 0.0660 calc R
H8A H Uiso 0.49640 0.80650 0.30430 1.000 0.0490 calc R
H8B H Uiso 0.61130 0.77120 0.35800 1.000 0.0490 calc R
H8C H Uiso 0.51720 0.88890 0.38040 1.000 0.0490 calc R
H9A H Uiso 0.29390 0.62130 0.36110 1.000 0.0460 calc R
H9B H Uiso 0.43220 0.57030 0.32870 1.000 0.0460 calc R
H9C H Uiso 0.37130 0.69690 0.29670 1.000 0.0460 calc R
H10A H Uiso 0.25150 0.55230 0.64600 1.000 0.0560 calc R
H10B H Uiso 0.35080 0.46950 0.57220 1.000 0.0560 calc R
H10C H Uiso 0.23770 0.54870 0.53000 1.000 0.0560 calc R
H29A H Uiso 0.10210 0.30400 0.37120 1.000 0.1890 calc R
H29B H Uiso 0.04320 0.42970 0.40360 1.000 0.1890 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
Hg1 C11 2.077(4) . . yes
Hg1 C24 2.080(4) . . yes
Hg2 C12 2.067(4) . . yes
Hg2 C17 2.073(4) . . yes
Hg3 C18 2.069(3) . . yes
Hg3 C23 2.073(3) . . yes
Fe1 P2 2.3689(11) . . yes
Fe1 P3 2.3712(11) . . yes
Fe1 P4 2.3697(10) . . yes
Fe1 P5 2.3791(10) . . yes
Fe1 C1 2.099(4) . . yes
Fe1 C2 2.096(4) . . yes
Fe1 C3 2.110(4) . . yes
Fe1 C4 2.099(3) . . yes
Fe1 C5 2.097(4) . . yes
Fe1 P1 2.3462(10) . . yes
Cl1 C29 1.679(7) . . yes
Cl2 C29 1.727(6) . . yes
P1 P2 2.1170(14) . . yes
P1 P5 2.1122(14) . . yes
P2 P3 2.1095(14) . . yes
P3 P4 2.1107(15) . . yes
P4 P5 2.1068(13) . . yes
F1 C13 1.345(4) . . yes
F2 C14 1.343(4) . . yes
F3 C15 1.351(4) . . yes
F4 C16 1.350(4) . . yes
F5 C19 1.358(4) . . yes
F6 C20 1.343(4) . . yes
F7 C21 1.331(4) . . yes
F8 C22 1.349(4) . . yes
F9 C25 1.351(4) . . yes
F10 C26 1.344(4) . . yes
F11 C27 1.340(4) . . yes
F12 C28 1.354(4) . . yes
C11 C16 1.386(5) . . no
C11 C12 1.418(5) . . no
C12 C13 1.388(5) . . no
C13 C14 1.389(5) . . no
C14 C15 1.375(5) . . no
C15 C16 1.379(5) . . no
C17 C22 1.374(5) . . no
C17 C18 1.413(5) . . no
C18 C19 1.383(5) . . no
C19 C20 1.374(5) . . no
C20 C21 1.386(5) . . no
C21 C22 1.393(5) . . no
C23 C24 1.410(5) . . no
C23 C28 1.376(5) . . no
C24 C25 1.385(5) . . no
C25 C26 1.388(5) . . no
C26 C27 1.379(5) . . no
C27 C28 1.383(5) . . no
C1 C6 1.499(6) . . no
C1 C2 1.416(5) . . no
C1 C5 1.438(5) . . no
C2 C7 1.506(6) . . no
C2 C3 1.415(5) . . no
C3 C8 1.502(5) . . no
C3 C4 1.423(5) . . no
C4 C5 1.427(5) . . no
C4 C9 1.495(5) . . no
C5 C10 1.503(6) . . no
C6 H6C 0.9600 . . no
C6 H6B 0.9600 . . no
C6 H6A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9A 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C29 H29A 0.9700 . . no
C29 H29B 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
C11 Hg1 C24 172.83(11) . . . yes
C12 Hg2 C17 173.50(13) . . . yes
C18 Hg3 C23 174.78(13) . . . yes
P2 Fe1 P3 52.85(4) . . . yes
P2 Fe1 P4 92.36(4) . . . yes
P2 Fe1 P5 92.85(4) . . . yes
P2 Fe1 C1 114.07(11) . . . yes
P2 Fe1 C2 152.94(11) . . . yes
P2 Fe1 C3 152.37(11) . . . yes
P2 Fe1 C4 113.48(11) . . . yes
P2 Fe1 C5 95.55(11) . . . yes
P3 Fe1 P4 52.87(4) . . . yes
P3 Fe1 P5 92.22(4) . . . yes
P3 Fe1 C1 153.51(10) . . . yes
P3 Fe1 C2 152.24(11) . . . yes
P3 Fe1 C3 113.75(11) . . . yes
P3 Fe1 C4 95.91(9) . . . yes
P3 Fe1 C5 113.98(11) . . . yes
P4 Fe1 P5 52.67(3) . . . yes
P4 Fe1 C1 151.51(11) . . . yes
P4 Fe1 C2 112.79(10) . . . yes
P4 Fe1 C3 95.64(10) . . . yes
P4 Fe1 C4 113.60(9) . . . yes
P4 Fe1 C5 152.77(11) . . . yes
P5 Fe1 C1 112.60(10) . . . yes
P5 Fe1 C2 94.73(10) . . . yes
P5 Fe1 C3 112.97(10) . . . yes
P5 Fe1 C4 151.86(10) . . . yes
P5 Fe1 C5 152.09(11) . . . yes
C1 Fe1 C2 39.46(14) . . . yes
C1 Fe1 C3 66.08(15) . . . yes
C1 Fe1 C4 66.74(13) . . . yes
C1 Fe1 C5 40.09(14) . . . yes
C2 Fe1 C3 39.31(15) . . . yes
C2 Fe1 C4 66.54(14) . . . yes
C2 Fe1 C5 66.80(14) . . . yes
C3 Fe1 C4 39.50(14) . . . yes
C3 Fe1 C5 66.40(14) . . . yes
C4 Fe1 C5 39.75(13) . . . yes
P1 Fe1 C1 95.36(11) . . . yes
P1 Fe1 C2 113.27(11) . . . yes
P1 Fe1 C3 152.02(11) . . . yes
P1 Fe1 P2 53.35(4) . . . yes
P1 Fe1 P3 92.30(4) . . . yes
P1 Fe1 P4 92.12(4) . . . yes
P1 Fe1 P5 53.10(4) . . . yes
P1 Fe1 C4 152.62(9) . . . yes
P1 Fe1 C5 113.44(11) . . . yes
P2 P1 P5 108.85(6) . . . yes
Fe1 P1 P2 63.87(4) . . . yes
Fe1 P1 P5 64.25(4) . . . yes
Fe1 P2 P3 63.63(4) . . . yes
P1 P2 P3 107.20(6) . . . yes
Fe1 P2 P1 62.77(4) . . . yes
Fe1 P3 P2 63.52(4) . . . yes
P2 P3 P4 108.23(6) . . . yes
Fe1 P3 P4 63.53(4) . . . yes
Fe1 P4 P3 63.60(4) . . . yes
P3 P4 P5 108.52(6) . . . yes
Fe1 P4 P5 63.89(4) . . . yes
Fe1 P5 P4 63.44(4) . . . yes
P1 P5 P4 107.20(6) . . . yes
Fe1 P5 P1 62.65(4) . . . yes
Hg1 C11 C12 123.1(3) . . . yes
C12 C11 C16 118.0(3) . . . no
Hg1 C11 C16 118.8(3) . . . yes
Hg2 C12 C13 119.4(2) . . . yes
C11 C12 C13 118.4(3) . . . no
Hg2 C12 C11 121.8(3) . . . yes
F1 C13 C12 120.3(3) . . . yes
F1 C13 C14 117.5(3) . . . yes
C12 C13 C14 122.2(3) . . . no
F2 C14 C15 120.3(3) . . . yes
C13 C14 C15 119.1(3) . . . no
F2 C14 C13 120.6(3) . . . yes
F3 C15 C14 120.1(3) . . . yes
F3 C15 C16 120.4(3) . . . yes
C14 C15 C16 119.5(3) . . . no
F4 C16 C11 119.6(3) . . . yes
C11 C16 C15 122.7(3) . . . no
F4 C16 C15 117.8(3) . . . yes
C18 C17 C22 118.8(3) . . . no
Hg2 C17 C18 121.6(2) . . . yes
Hg2 C17 C22 119.6(3) . . . yes
Hg3 C18 C17 122.6(3) . . . yes
Hg3 C18 C19 119.2(3) . . . yes
C17 C18 C19 118.0(3) . . . no
F5 C19 C18 119.5(3) . . . yes
C18 C19 C20 122.8(3) . . . no
F5 C19 C20 117.7(3) . . . yes
F6 C20 C19 121.6(3) . . . yes
F6 C20 C21 119.0(3) . . . yes
C19 C20 C21 119.4(3) . . . no
F7 C21 C20 120.0(3) . . . yes
F7 C21 C22 121.5(3) . . . yes
C20 C21 C22 118.6(3) . . . no
C17 C22 C21 122.4(3) . . . no
F8 C22 C21 117.2(3) . . . yes
F8 C22 C17 120.4(3) . . . yes
Hg3 C23 C24 122.3(3) . . . yes
Hg3 C23 C28 118.8(3) . . . yes
C24 C23 C28 118.8(3) . . . no
Hg1 C24 C23 121.9(3) . . . yes
C23 C24 C25 118.4(3) . . . no
Hg1 C24 C25 119.7(3) . . . yes
F9 C25 C24 120.5(3) . . . yes
F9 C25 C26 117.4(3) . . . yes
C24 C25 C26 122.1(3) . . . no
F10 C26 C25 121.4(3) . . . yes
F10 C26 C27 119.3(3) . . . yes
C25 C26 C27 119.3(3) . . . no
F11 C27 C28 121.3(3) . . . yes
C26 C27 C28 119.0(3) . . . no
F11 C27 C26 119.7(3) . . . yes
C23 C28 C27 122.5(3) . . . no
F12 C28 C27 117.4(3) . . . yes
F12 C28 C23 120.1(3) . . . yes
Fe1 C1 C2 70.2(2) . . . yes
Fe1 C1 C5 69.9(2) . . . yes
Fe1 C1 C6 129.3(3) . . . yes
C2 C1 C5 107.9(3) . . . no
C2 C1 C6 126.1(4) . . . no
C5 C1 C6 125.8(3) . . . no
Fe1 C2 C1 70.4(2) . . . yes
Fe1 C2 C3 70.9(2) . . . yes
Fe1 C2 C7 127.8(3) . . . yes
C1 C2 C3 108.3(3) . . . no
C1 C2 C7 126.3(3) . . . no
C3 C2 C7 125.2(3) . . . no
Fe1 C3 C2 69.8(2) . . . yes
Fe1 C3 C4 69.8(2) . . . yes
Fe1 C3 C8 131.0(3) . . . yes
C2 C3 C4 108.4(3) . . . no
C2 C3 C8 125.0(3) . . . no
C4 C3 C8 126.3(3) . . . no
Fe1 C4 C3 70.7(2) . . . yes
Fe1 C4 C5 70.05(19) . . . yes
Fe1 C4 C9 128.8(3) . . . yes
C3 C4 C5 107.9(3) . . . no
C3 C4 C9 126.1(3) . . . no
C5 C4 C9 125.8(3) . . . no
Fe1 C5 C1 70.0(2) . . . yes
Fe1 C5 C4 70.2(2) . . . yes
Fe1 C5 C10 129.1(3) . . . yes
C1 C5 C4 107.4(3) . . . no
C1 C5 C10 126.2(3) . . . no
C4 C5 C10 126.1(3) . . . no
C1 C6 H6A 109.00 . . . no
C1 C6 H6B 109.00 . . . no
C1 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 110.00 . . . no
H6B C6 H6C 109.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C3 C8 H8A 109.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
C5 C10 H10A 109.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
Cl1 C29 Cl2 117.7(4) . . . yes
Cl1 C29 H29A 108.00 . . . no
Cl1 C29 H29B 108.00 . . . no
Cl2 C29 H29A 108.00 . . . no
Cl2 C29 H29B 108.00 . . . no
H29A C29 H29B 107.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Fe1 C5 C1 -121.4(2) . . . . no
P2 Fe1 C5 C4 120.6(2) . . . . no
P2 Fe1 C5 C10 -0.4(3) . . . . no
P3 Fe1 C5 C1 -173.02(18) . . . . no
P3 Fe1 C5 C4 69.0(2) . . . . no
P3 Fe1 C5 C10 -52.0(4) . . . . no
P4 Fe1 C5 C1 132.4(2) . . . . no
P4 Fe1 C5 C4 14.4(4) . . . . no
P4 Fe1 C5 C10 -106.6(4) . . . . no
P5 Fe1 C5 C1 -14.5(4) . . . . no
P5 Fe1 C5 C4 -132.5(2) . . . . no
P5 Fe1 C5 C10 106.5(4) . . . . no
C1 Fe1 C5 C4 -118.0(3) . . . . no
C1 Fe1 C5 C10 121.0(4) . . . . no
C2 Fe1 C5 C1 37.3(2) . . . . no
C2 Fe1 C5 C4 -80.7(2) . . . . no
C2 Fe1 C5 C10 158.3(4) . . . . no
C3 Fe1 C5 C1 80.3(2) . . . . no
C3 Fe1 C5 C4 -37.7(2) . . . . no
C3 Fe1 C5 C10 -158.7(4) . . . . no
C4 Fe1 C5 C1 118.0(3) . . . . no
C4 Fe1 C5 C10 -121.0(4) . . . . no
C4 Fe1 P5 P4 69.02(19) . . . . no
C5 Fe1 P5 P1 -69.2(2) . . . . no
C5 Fe1 P5 P4 161.7(2) . . . . no
P1 Fe1 C1 C2 -120.7(2) . . . . no
P1 Fe1 C1 C5 120.6(2) . . . . no
P1 Fe1 C1 C6 0.2(4) . . . . no
P2 Fe1 C1 C2 -172.76(18) . . . . no
P2 Fe1 C1 C5 68.5(2) . . . . no
P2 Fe1 C1 C6 -51.9(4) . . . . no
P3 Fe1 C1 C2 133.1(2) . . . . no
P3 Fe1 C1 C5 14.4(4) . . . . no
P3 Fe1 C1 C6 -106.0(4) . . . . no
P4 Fe1 C1 C2 -16.2(4) . . . . no
P4 Fe1 C1 C5 -134.9(2) . . . . no
P4 Fe1 C1 C6 104.7(4) . . . . no
P5 Fe1 C1 C2 -68.6(2) . . . . no
P5 Fe1 C1 C5 172.69(18) . . . . no
P5 Fe1 C1 C6 52.3(4) . . . . no
C2 Fe1 C1 C5 -118.7(3) . . . . no
C2 Fe1 C1 C6 120.9(4) . . . . no
C3 Fe1 C1 C2 37.5(2) . . . . no
C3 Fe1 C1 C5 -81.2(2) . . . . no
C3 Fe1 C1 C6 158.5(4) . . . . no
C4 Fe1 C1 C2 80.8(2) . . . . no
C4 Fe1 C1 C5 -37.9(2) . . . . no
C4 Fe1 C1 C6 -158.3(4) . . . . no
C5 Fe1 C1 C2 118.7(3) . . . . no
C5 Fe1 C1 C6 -120.4(4) . . . . no
P1 Fe1 C2 C1 68.8(2) . . . . no
P1 Fe1 C2 C3 -172.79(17) . . . . no
P1 Fe1 C2 C7 -52.6(4) . . . . no
P2 Fe1 C2 C1 14.7(4) . . . . no
P2 Fe1 C2 C3 133.1(2) . . . . no
P2 Fe1 C2 C7 -106.7(3) . . . . no
P3 Fe1 C2 C1 -135.7(2) . . . . no
P3 Fe1 C2 C3 -17.2(3) . . . . no
P3 Fe1 C2 C7 103.0(4) . . . . no
P4 Fe1 C2 C1 171.71(18) . . . . no
P4 Fe1 C2 C3 -69.8(2) . . . . no
P4 Fe1 C2 C7 50.4(4) . . . . no
P5 Fe1 C2 C1 120.4(2) . . . . no
P5 Fe1 C2 C3 -121.13(19) . . . . no
P5 Fe1 C2 C7 -0.9(3) . . . . no
C1 Fe1 C2 C3 118.5(3) . . . . no
C1 Fe1 C2 C7 -121.3(4) . . . . no
C3 Fe1 C2 C1 -118.5(3) . . . . no
C3 Fe1 C2 C7 120.2(4) . . . . no
C4 Fe1 C2 C1 -81.4(2) . . . . no
C4 Fe1 C2 C3 37.1(2) . . . . no
C4 Fe1 C2 C7 157.3(4) . . . . no
P2 Fe1 P1 P5 -129.50(6) . . . . no
P3 Fe1 P1 P2 38.45(5) . . . . no
P3 Fe1 P1 P5 -91.05(5) . . . . no
P4 Fe1 P1 P2 91.37(5) . . . . no
P4 Fe1 P1 P5 -38.13(5) . . . . no
P5 Fe1 P1 P2 129.50(6) . . . . no
C1 Fe1 P1 P2 -116.16(11) . . . . no
C1 Fe1 P1 P5 114.34(11) . . . . no
C2 Fe1 P1 P2 -152.66(11) . . . . no
C2 Fe1 P1 P5 77.84(11) . . . . no
C3 Fe1 P1 P2 -162.4(2) . . . . no
C3 Fe1 P1 P5 68.1(2) . . . . no
C4 Fe1 P1 P2 -69.1(2) . . . . no
C4 Fe1 P1 P5 161.4(2) . . . . no
C5 Fe1 P1 P2 -78.98(12) . . . . no
C5 Fe1 P1 P5 151.52(12) . . . . no
P1 Fe1 P2 P3 128.78(6) . . . . no
P3 Fe1 P2 P1 -128.78(6) . . . . no
P4 Fe1 P2 P1 -90.89(4) . . . . no
P4 Fe1 P2 P3 37.89(4) . . . . no
P5 Fe1 P2 P1 -38.16(4) . . . . no
P5 Fe1 P2 P3 90.62(4) . . . . no
C1 Fe1 P2 P1 78.18(12) . . . . no
C1 Fe1 P2 P3 -153.04(12) . . . . no
C2 Fe1 P2 P1 68.0(2) . . . . no
C2 Fe1 P2 P3 -163.2(2) . . . . no
C3 Fe1 P2 P1 162.2(2) . . . . no
C3 Fe1 P2 P3 -69.0(2) . . . . no
C4 Fe1 P2 P1 152.07(10) . . . . no
C4 Fe1 P2 P3 -79.16(10) . . . . no
C5 Fe1 P2 P1 115.20(11) . . . . no
C5 Fe1 P2 P3 -116.02(11) . . . . no
P1 Fe1 P3 P2 -38.75(5) . . . . no
P1 Fe1 P3 P4 90.92(4) . . . . no
P2 Fe1 P3 P4 129.68(6) . . . . no
P4 Fe1 P3 P2 -129.68(6) . . . . no
P5 Fe1 P3 P2 -91.89(5) . . . . no
P5 Fe1 P3 P4 37.78(4) . . . . no
C1 Fe1 P3 P2 68.1(2) . . . . no
C1 Fe1 P3 P4 -162.2(2) . . . . no
C2 Fe1 P3 P2 163.6(2) . . . . no
C2 Fe1 P3 P4 -66.7(2) . . . . no
C3 Fe1 P3 P2 151.77(11) . . . . no
C3 Fe1 P3 P4 -78.56(11) . . . . no
C4 Fe1 P3 P2 115.09(10) . . . . no
C4 Fe1 P3 P4 -115.24(10) . . . . no
C5 Fe1 P3 P2 78.21(12) . . . . no
C5 Fe1 P3 P4 -152.11(12) . . . . no
P1 Fe1 P4 P3 -91.28(4) . . . . no
P1 Fe1 P4 P5 38.38(5) . . . . no
P2 Fe1 P4 P3 -37.88(4) . . . . no
P2 Fe1 P4 P5 91.78(5) . . . . no
P3 Fe1 P4 P5 129.66(6) . . . . no
P5 Fe1 P4 P3 -129.66(6) . . . . no
C1 Fe1 P4 P3 163.4(2) . . . . no
C1 Fe1 P4 P5 -66.9(2) . . . . no
C2 Fe1 P4 P3 152.34(12) . . . . no
C2 Fe1 P4 P5 -78.00(12) . . . . no
C3 Fe1 P4 P3 115.64(11) . . . . no
C3 Fe1 P4 P5 -114.70(11) . . . . no
C4 Fe1 P4 P3 79.06(12) . . . . no
C4 Fe1 P4 P5 -151.28(12) . . . . no
C5 Fe1 P4 P3 69.1(2) . . . . no
C5 Fe1 P4 P5 -161.3(2) . . . . no
P1 Fe1 P5 P4 -129.11(6) . . . . no
P2 Fe1 P5 P1 38.31(4) . . . . no
P2 Fe1 P5 P4 -90.80(5) . . . . no
P3 Fe1 P5 P1 91.21(4) . . . . no
P3 Fe1 P5 P4 -37.90(5) . . . . no
P4 Fe1 P5 P1 129.11(6) . . . . no
C1 Fe1 P5 P1 -79.28(12) . . . . no
C1 Fe1 P5 P4 151.62(12) . . . . no
C2 Fe1 P5 P1 -115.70(11) . . . . no
C2 Fe1 P5 P4 115.20(11) . . . . no
C3 Fe1 P5 P1 -151.79(12) . . . . no
C3 Fe1 P5 P4 79.11(12) . . . . no
C4 Fe1 P5 P1 -161.88(19) . . . . no
P4 Fe1 C3 C4 -120.84(18) . . . . no
P4 Fe1 C3 C8 0.3(3) . . . . no
P5 Fe1 C3 C2 67.9(2) . . . . no
P5 Fe1 C3 C4 -172.53(15) . . . . no
P5 Fe1 C3 C8 -51.4(4) . . . . no
C1 Fe1 C3 C2 -37.7(2) . . . . no
C1 Fe1 C3 C4 81.9(2) . . . . no
C1 Fe1 C3 C8 -157.0(4) . . . . no
C2 Fe1 C3 C4 119.6(3) . . . . no
C2 Fe1 C3 C8 -119.3(4) . . . . no
C4 Fe1 C3 C2 -119.6(3) . . . . no
C4 Fe1 C3 C8 121.1(4) . . . . no
C5 Fe1 C3 C2 -81.7(2) . . . . no
C5 Fe1 C3 C4 37.90(19) . . . . no
C5 Fe1 C3 C8 159.0(4) . . . . no
P1 Fe1 C4 C3 -132.6(2) . . . . no
P1 Fe1 C4 C5 -14.3(3) . . . . no
P1 Fe1 C4 C9 106.2(3) . . . . no
P2 Fe1 C4 C3 172.63(18) . . . . no
P2 Fe1 C4 C5 -69.1(2) . . . . no
P2 Fe1 C4 C9 51.4(3) . . . . no
P3 Fe1 C4 C3 120.72(19) . . . . no
P3 Fe1 C4 C5 -121.0(2) . . . . no
P3 Fe1 C4 C9 -0.5(3) . . . . no
P4 Fe1 C4 C3 68.8(2) . . . . no
P4 Fe1 C4 C5 -172.87(18) . . . . no
P4 Fe1 C4 C9 -52.4(3) . . . . no
P5 Fe1 C4 C3 14.7(3) . . . . no
P5 Fe1 C4 C5 133.0(2) . . . . no
P5 Fe1 C4 C9 -106.6(3) . . . . no
C1 Fe1 C4 C3 -80.1(2) . . . . no
C1 Fe1 C4 C5 38.2(2) . . . . no
C1 Fe1 C4 C9 158.7(3) . . . . no
C2 Fe1 C4 C3 -36.9(2) . . . . no
C2 Fe1 C4 C5 81.4(2) . . . . no
C2 Fe1 C4 C9 -158.2(3) . . . . no
C3 Fe1 C4 C5 118.3(3) . . . . no
C3 Fe1 C4 C9 -121.2(4) . . . . no
C5 Fe1 C4 C3 -118.3(3) . . . . no
C5 Fe1 C4 C9 120.5(4) . . . . no
P1 Fe1 C5 C1 -69.1(2) . . . . no
P1 Fe1 C5 C4 172.91(18) . . . . no
P1 Fe1 C5 C10 51.9(4) . . . . no
P2 Fe1 C3 C8 106.4(3) . . . . no
P3 Fe1 C3 C2 171.34(17) . . . . no
P3 Fe1 C3 C4 -69.10(19) . . . . no
P3 Fe1 C3 C8 52.0(4) . . . . no
P4 Fe1 C3 C2 119.60(19) . . . . no
P1 Fe1 C3 C8 -105.1(4) . . . . no
P2 Fe1 C3 C2 -134.3(2) . . . . no
C5 Fe1 C2 C1 -37.9(2) . . . . no
C5 Fe1 C2 C3 80.6(2) . . . . no
C5 Fe1 C2 C7 -159.2(4) . . . . no
P1 Fe1 C3 C2 14.2(3) . . . . no
P1 Fe1 C3 C4 133.8(2) . . . . no
P2 Fe1 C3 C4 -14.7(3) . . . . no
Fe1 P1 P2 P3 -46.99(5) . . . . no
P5 P1 P2 Fe1 47.26(5) . . . . no
P5 P1 P2 P3 0.27(8) . . . . no
Fe1 P1 P5 P4 46.60(5) . . . . no
P2 P1 P5 Fe1 -47.06(5) . . . . no
P2 P1 P5 P4 -0.46(8) . . . . no
Fe1 P2 P3 P4 -46.50(5) . . . . no
P1 P2 P3 Fe1 46.52(5) . . . . no
P1 P2 P3 P4 0.00(12) . . . . no
P2 P3 P4 P5 -0.31(8) . . . . no
P2 P3 P4 Fe1 46.50(5) . . . . no
Fe1 P3 P4 P5 -46.81(5) . . . . no
P3 P4 P5 Fe1 46.66(5) . . . . no
P3 P4 P5 P1 0.48(8) . . . . no
Fe1 P4 P5 P1 -46.18(5) . . . . no
C12 C11 C16 F4 179.5(2) . . . . no
Hg1 C11 C16 F4 0.1(3) . . . . no
Hg1 C11 C16 C15 179.8(2) . . . . no
Hg1 C11 C12 Hg2 7.3(3) . . . . no
Hg1 C11 C12 C13 -179.9(2) . . . . no
C16 C11 C12 Hg2 -172.1(2) . . . . no
C16 C11 C12 C13 0.8(4) . . . . no
C12 C11 C16 C15 -0.8(4) . . . . no
C11 C12 C13 F1 -178.8(2) . . . . no
Hg2 C12 C13 F1 -5.7(4) . . . . no
Hg2 C12 C13 C14 173.7(2) . . . . no
C11 C12 C13 C14 0.6(4) . . . . no
F1 C13 C14 F2 -2.5(4) . . . . no
F1 C13 C14 C15 177.3(2) . . . . no
C12 C13 C14 F2 178.1(2) . . . . no
C12 C13 C14 C15 -2.1(4) . . . . no
C13 C14 C15 F3 -178.9(2) . . . . no
F2 C14 C15 F3 1.0(4) . . . . no
C13 C14 C15 C16 2.0(4) . . . . no
F2 C14 C15 C16 -178.2(2) . . . . no
F3 C15 C16 F4 -0.1(4) . . . . no
F3 C15 C16 C11 -179.7(2) . . . . no
C14 C15 C16 F4 179.1(2) . . . . no
C14 C15 C16 C11 -0.6(4) . . . . no
Hg2 C17 C18 C19 176.9(2) . . . . no
Hg2 C17 C22 F8 1.5(4) . . . . no
C22 C17 C18 Hg3 -177.0(2) . . . . no
C22 C17 C18 C19 -0.7(4) . . . . no
Hg2 C17 C18 Hg3 0.6(3) . . . . no
C18 C17 C22 C21 -0.1(5) . . . . no
Hg2 C17 C22 C21 -177.7(3) . . . . no
C18 C17 C22 F8 179.2(3) . . . . no
C17 C18 C19 C20 1.2(4) . . . . no
C17 C18 C19 F5 -177.5(2) . . . . no
Hg3 C18 C19 C20 177.6(2) . . . . no
Hg3 C18 C19 F5 -1.1(4) . . . . no
F5 C19 C20 F6 -2.3(4) . . . . no
C18 C19 C20 C21 -0.8(5) . . . . no
C18 C19 C20 F6 179.0(3) . . . . no
F5 C19 C20 C21 177.9(3) . . . . no
F6 C20 C21 F7 0.6(5) . . . . no
C19 C20 C21 C22 -0.1(5) . . . . no
F6 C20 C21 C22 -179.8(3) . . . . no
C19 C20 C21 F7 -179.7(3) . . . . no
C20 C21 C22 C17 0.5(5) . . . . no
F7 C21 C22 F8 0.8(5) . . . . no
F7 C21 C22 C17 -179.9(3) . . . . no
C20 C21 C22 F8 -178.8(3) . . . . no
C24 C23 C28 C27 0.4(4) . . . . no
Hg3 C23 C24 Hg1 -0.5(3) . . . . no
Hg3 C23 C24 C25 176.6(2) . . . . no
C28 C23 C24 Hg1 -177.4(2) . . . . no
C28 C23 C24 C25 -0.3(4) . . . . no
Hg3 C23 C28 F12 2.7(4) . . . . no
Hg3 C23 C28 C27 -176.5(3) . . . . no
C24 C23 C28 F12 179.7(2) . . . . no
C23 C24 C25 F9 -179.3(2) . . . . no
Hg1 C24 C25 F9 -2.2(4) . . . . no
Hg1 C24 C25 C26 176.4(2) . . . . no
C23 C24 C25 C26 -0.8(4) . . . . no
C24 C25 C26 F10 179.8(3) . . . . no
F9 C25 C26 F10 -1.7(5) . . . . no
F9 C25 C26 C27 -179.8(3) . . . . no
C24 C25 C26 C27 1.7(5) . . . . no
F10 C26 C27 C28 -179.6(3) . . . . no
F10 C26 C27 F11 0.4(5) . . . . no
C25 C26 C27 F11 178.6(3) . . . . no
C25 C26 C27 C28 -1.5(5) . . . . no
C26 C27 C28 C23 0.5(5) . . . . no
F11 C27 C28 F12 1.1(5) . . . . no
F11 C27 C28 C23 -179.6(3) . . . . no
C26 C27 C28 F12 -178.8(3) . . . . no
Fe1 C1 C2 C3 -61.1(3) . . . . no
Fe1 C1 C2 C7 123.1(4) . . . . no
C5 C1 C2 Fe1 60.0(3) . . . . no
C5 C1 C2 C3 -1.1(4) . . . . no
C5 C1 C2 C7 -177.0(4) . . . . no
C6 C1 C2 Fe1 -124.7(4) . . . . no
C6 C1 C2 C3 174.2(4) . . . . no
C6 C1 C2 C7 -1.6(6) . . . . no
Fe1 C1 C5 C4 60.5(2) . . . . no
Fe1 C1 C5 C10 -124.5(4) . . . . no
C2 C1 C5 Fe1 -60.1(3) . . . . no
C2 C1 C5 C4 0.4(4) . . . . no
C2 C1 C5 C10 175.5(4) . . . . no
C6 C1 C5 Fe1 124.5(4) . . . . no
C6 C1 C5 C4 -174.9(4) . . . . no
C6 C1 C5 C10 0.1(6) . . . . no
Fe1 C2 C3 C4 -59.4(3) . . . . no
Fe1 C2 C3 C8 126.5(4) . . . . no
C1 C2 C3 Fe1 60.7(3) . . . . no
C1 C2 C3 C4 1.4(4) . . . . no
C1 C2 C3 C8 -172.8(3) . . . . no
C7 C2 C3 Fe1 -123.4(4) . . . . no
C7 C2 C3 C4 177.3(4) . . . . no
C7 C2 C3 C8 3.2(6) . . . . no
Fe1 C3 C4 C5 -60.4(2) . . . . no
Fe1 C3 C4 C9 124.4(4) . . . . no
C2 C3 C4 Fe1 59.3(3) . . . . no
C2 C3 C4 C5 -1.1(4) . . . . no
C2 C3 C4 C9 -176.2(3) . . . . no
C8 C3 C4 Fe1 -126.7(4) . . . . no
C8 C3 C4 C5 172.9(3) . . . . no
C8 C3 C4 C9 -2.2(6) . . . . no
Fe1 C4 C5 C1 -60.4(2) . . . . no
Fe1 C4 C5 C10 124.6(4) . . . . no
C3 C4 C5 Fe1 60.8(2) . . . . no
C3 C4 C5 C1 0.4(4) . . . . no
C3 C4 C5 C10 -174.6(4) . . . . no
C9 C4 C5 Fe1 -124.0(4) . . . . no
C9 C4 C5 C1 175.6(3) . . . . no
C9 C4 C5 C10 0.5(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
Hg1 P1 3.2878(10) . 1_645 no
Hg1 P3 3.5265(9) . 2_666 no
Hg2 P1 3.3591(9) . 1_645 no
Hg3 P1 3.5282(10) . 1_645 no
Hg3 C11 3.431(3) . 2_757 no
Fe1 H10C 3.4300 . . no
Fe1 H10A 3.4600 . . no
Cl1 C7 3.603(5) . 2_666 no
Cl1 C14 3.611(3) . 2_656 no
Cl1 F9 3.255(2) . 2_666 no
Cl1 F10 3.395(2) . 2_666 no
Cl1 F2 3.233(2) . 2_656 no
Cl2 C26 3.469(4) . 1_455 no
Cl2 C25 3.471(3) . 1_455 no
Cl1 H9A 2.9700 . . no
Cl1 H7C 2.8000 . 2_666 no
P1 P3 3.4019(13) . . no
P1 Hg2 3.3592(9) . 1_465 no
P1 Hg3 3.5282(10) . 1_465 no
P1 C1 3.291(4) . . no
P1 Hg1 3.2878(10) . 1_465 no
P1 C6 3.471(5) . . no
P1 P4 3.3958(13) . . no
P2 P5 3.4397(15) . . no
P2 C5 3.312(4) . . no
P2 P4 3.4190(14) . . no
P2 C29 3.548(8) . 2_566 no
P2 C10 3.484(4) . . no
P3 P5 3.4233(14) . . no
P3 P1 3.4019(13) . . no
P3 C9 3.490(4) . . no
P3 Hg1 3.5265(9) . 2_666 no
P3 C4 3.325(4) . . no
P3 F4 3.420(2) . 2_666 no
P4 F4 3.2852(19) . 2_666 no
P4 P2 3.4190(14) . . no
P4 P1 3.3958(13) . . no
P4 C3 3.324(4) . . no
P4 C8 3.546(4) . . no
P4 C16 3.414(3) . 2_666 no
P5 C7 3.425(5) . . no
P5 P3 3.4233(14) . . no
P5 P2 3.4397(15) . . no
P5 C2 3.298(4) . . no
P1 H6A 3.1900 . . no
P2 H29A 2.8400 . 2_566 no
P4 H8C 3.1800 . . no
P5 H7B 3.1400 . . no
F1 F2 2.694(3) . . no
F1 F8 2.792(3) . 2_747 no
F1 F10 3.125(3) . 1_545 no
F2 F3 2.730(3) . . no
F2 C19 3.035(4) . 1_455 no
F2 F1 2.694(3) . . no
F2 F7 2.860(3) . 2_747 no
F2 C20 3.315(4) . 1_455 no
F2 F5 2.719(3) . 1_455 no
F2 Cl1 3.233(2) . 2_656 no
F3 F2 2.730(3) . . no
F3 F4 2.690(3) . . no
F3 C7 3.275(5) . 1_545 no
F3 F5 2.966(3) . 1_455 no
F4 F5 2.766(3) . 2_757 no
F4 C8 3.293(4) . 2_666 no
F4 P3 3.420(2) . 2_666 no
F4 P4 3.2852(19) . 2_666 no
F4 F3 2.690(3) . . no
F4 C19 2.940(3) . 2_757 no
F4 C20 3.304(4) . 2_757 no
F5 C16 3.059(4) . 2_757 no
F5 F4 2.766(3) . 2_757 no
F5 C14 3.110(4) . 1_655 no
F5 F6 2.711(3) . . no
F5 F2 2.719(3) . 1_655 no
F5 F3 2.966(3) . 1_655 no
F5 C15 3.231(4) . 1_655 no
F5 F12 2.957(3) . 2_857 no
F5 C15 3.364(4) . 2_757 no
F6 F7 2.702(3) . . no
F6 F11 2.885(3) . 2_857 no
F6 F5 2.711(3) . . no
F6 F12 2.964(3) . 2_857 no
F7 F2 2.860(3) . 2_747 no
F7 F8 2.705(3) . . no
F7 F6 2.702(3) . . no
F7 C20 3.229(4) . 2_847 no
F8 F1 2.792(3) . 2_747 no
F8 F9 3.134(3) . 2_757 no
F8 F7 2.705(3) . . no
F8 F11 3.132(3) . 1_545 no
F8 C25 3.291(4) . 2_757 no
F9 F10 2.709(3) . . no
F9 F8 3.134(3) . 2_757 no
F9 C22 3.156(3) . 2_757 no
F9 Cl1 3.255(2) . 2_666 no
F10 F11 2.701(3) . . no
F10 C29 3.158(7) . 2_666 no
F10 F1 3.125(3) . 1_565 no
F10 Cl1 3.395(2) . 2_666 no
F10 F9 2.709(3) . . no
F11 F6 2.885(3) . 2_857 no
F11 F12 2.703(3) . . no
F11 F10 2.701(3) . . no
F11 F8 3.132(3) . 1_565 no
F12 C13 3.267(3) . 2_757 no
F12 C14 3.347(3) . 2_757 no
F12 F5 2.957(3) . 2_857 no
F12 F6 2.964(3) . 2_857 no
F12 F11 2.703(3) . . no
F3 H7A 2.4900 . 1_545 no
F4 H8A 2.4700 . 2_666 no
F4 H9C 2.5400 . 2_666 no
F7 H6B 2.7600 . 2_757 no
F10 H29B 2.5400 . 2_666 no
F11 H10A 2.7900 . 1_655 no
C1 C7 2.608(6) . . no
C1 C4 2.309(5) . . no
C1 P1 3.291(4) . . no
C1 C3 2.295(5) . . no
C1 C10 2.623(6) . . no
C2 P5 3.298(4) . . no
C2 C4 2.301(5) . . no
C2 C5 2.308(5) . . no
C2 C6 2.598(6) . . no
C2 C8 2.588(5) . . no
C3 P4 3.324(4) . . no
C3 C1 2.295(5) . . no
C3 C7 2.593(6) . . no
C3 C5 2.304(5) . . no
C3 C9 2.600(5) . . no
C4 C10 2.612(5) . . no
C4 P3 3.325(4) . . no
C4 C1 2.309(5) . . no
C4 C2 2.301(5) . . no
C4 C8 2.610(5) . . no
C5 C9 2.601(5) . . no
C5 C6 2.615(6) . . no
C5 C2 2.308(5) . . no
C5 C3 2.304(5) . . no
C5 P2 3.312(4) . . no
C6 C17 3.559(5) . 1_465 no
C7 Cl1 3.603(5) . 2_666 no
C7 F3 3.275(5) . 1_565 no
C8 F4 3.293(4) . 2_666 no
C10 P2 3.484(4) . . no
C11 Hg3 3.431(3) . 2_757 no
C13 C28 3.495(4) . 2_757 no
C13 F12 3.267(3) . 2_757 no
C14 Cl1 3.611(3) . 2_656 no
C14 F5 3.110(4) . 1_455 no
C14 F12 3.347(3) . 2_757 no
C15 F5 3.231(4) . 1_455 no
C15 F5 3.364(4) . 2_757 no
C16 C19 3.478(4) . 2_757 no
C16 F5 3.059(4) . 2_757 no
C16 P4 3.414(3) . 2_666 no
C17 C6 3.559(5) . 1_645 no
C19 C16 3.478(4) . 2_757 no
C19 F2 3.035(4) . 1_655 no
C19 F4 2.940(3) . 2_757 no
C20 F4 3.304(4) . 2_757 no
C20 F7 3.229(4) . 2_847 no
C20 F2 3.315(4) . 1_655 no
C22 C25 3.540(4) . 2_757 no
C22 F9 3.156(3) . 2_757 no
C25 Cl2 3.471(3) . 1_655 no
C25 C22 3.540(4) . 2_757 no
C25 F8 3.291(4) . 2_757 no
C26 Cl2 3.469(4) . 1_655 no
C28 C13 3.495(4) . 2_757 no
C29 P2 3.548(8) . 2_566 no
C29 F10 3.158(7) . 2_666 no
C3 H10B 3.0100 . 2_666 no
C4 H10B 3.0300 . 2_666 no
C6 H10A 2.8900 . . no
C6 H7A 2.8600 . . no
C6 H9B 3.0700 . 2_666 no
C7 H8C 2.9600 . . no
C7 H6A 2.9400 . . no
C8 H9C 2.8800 . . no
C8 H7B 2.9000 . . no
C9 H8A 2.8100 . . no
C9 H10C 2.9100 . . no
C10 H6C 2.8600 . . no
C10 H9A 2.9200 . . no
C18 H6A 2.8800 . 1_645 no
H6A P1 3.1900 . . no
H6A H7A 2.3500 . . no
H6A C7 2.9400 . . no
H6A C18 2.8800 . 1_465 no
H6B H9B 2.3700 . 2_666 no
H6B F7 2.7600 . 2_757 no
H6C H10A 2.2900 . . no
H6C C10 2.8600 . . no
H7A F3 2.4900 . 1_565 no
H7A H6A 2.3500 . . no
H7A C6 2.8600 . . no
H7B C8 2.9000 . . no
H7B P5 3.1400 . . no
H7B H8C 2.4300 . . no
H7B H8C 2.5800 . 2_676 no
H7C Cl1 2.8000 . 2_666 no
H8A F4 2.4700 . 2_666 no
H8A C9 2.8100 . . no
H8A H9C 2.2600 . . no
H8C H7B 2.4300 . . no
H8C C7 2.9600 . . no
H8C H7B 2.5800 . 2_676 no
H8C P4 3.1800 . . no
H9A Cl1 2.9700 . . no
H9A C10 2.9200 . . no
H9A H10C 2.3800 . . no
H9B H6B 2.3700 . 2_666 no
H9B C6 3.0700 . 2_666 no
H9C C8 2.8800 . . no
H9C H8A 2.2600 . . no
H9C F4 2.5400 . 2_666 no
H10A Fe1 3.4600 . . no
H10A H6C 2.2900 . . no
H10A F11 2.7900 . 1_455 no
H10A C6 2.8900 . . no
H10B C4 3.0300 . 2_666 no
H10B C3 3.0100 . 2_666 no
H10C C9 2.9100 . . no
H10C H9A 2.3800 . . no
H10C Fe1 3.4300 . . no
H29A P2 2.8400 . 2_566 no
H29B F10 2.5400 . 2_666 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7A F3 0.9600 2.4900 3.275(5) 138.00 1_565 yes
C7 H7C Cl1 0.9600 2.8000 3.603(5) 142.00 2_666 yes
C8 H8A F4 0.9600 2.4700 3.293(4) 143.00 2_666 yes
C9 H9C F4 0.9600 2.5400 3.453(4) 159.00 2_666 yes
C29 H29A P2 0.9700 2.8400 3.548(8) 130.00 2_566 yes
C29 H29B F10 0.9700 2.5400 3.158(7) 122.00 2_666 yes



#===END
_database_code_depnum_ccdc_archive 'CCDC 1012615'
#######################################################################
#
#                 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         'C28 H15 As5 F12 Fe Hg3, C H2 Cl2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C29 H17 As5 Cl2 F12 Fe Hg3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1696.55
_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
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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 0.0033 0.0016 '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                   11.9982(2)
_cell_length_b                   13.3448(2)
_cell_length_c                   14.1016(2)
_cell_angle_alpha                65.329(1)
_cell_angle_beta                 78.072(1)
_cell_angle_gamma                66.415(2)
_cell_volume                     1878.24(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    12839
_cell_measurement_theta_min      2.9962
_cell_measurement_theta_max      30.0106
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.2403
_exptl_crystal_size_mid          0.1017
_exptl_crystal_size_min          0.0515
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.000
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    17.197
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            22941
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8567
# number of observed reflections (> n sig(I))
_reflns_number_gt                6941
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0150P)²]         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         8567
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0394
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.140

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

# 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
Hg1 Hg Uani 0.45831(1) 0.17452(1) 1.03985(1) 1.000 0.0176(1) . .
Hg2 Hg Uani 0.27491(1) 0.08359(1) 0.93785(1) 1.000 0.0197(1) . .
Hg3 Hg Uani 0.51407(1) 0.18082(1) 0.77630(1) 1.000 0.0188(1) . .
As1 As Uani 0.26978(4) 0.40570(4) 0.85438(4) 1.000 0.0293(2) . .
As2 As Uani 0.12036(4) 0.36435(4) 0.81063(4) 1.000 0.0327(2) . .
As3 As Uani 0.14334(5) 0.40556(4) 0.63206(4) 1.000 0.0364(2) . .
As4 As Uani 0.30211(5) 0.47653(5) 0.56415(4) 1.000 0.0362(2) . .
As5 As Uani 0.37851(4) 0.48009(4) 0.70087(4) 1.000 0.0312(2) . .
Fe1 Fe Uani 0.15362(5) 0.55059(5) 0.69570(4) 1.000 0.0161(2) . .
F1 F Uani 0.0790(2) 0.0199(2) 1.1169(2) 1.000 0.0333(9) . .
F2 F Uani 0.0426(2) 0.0080(2) 1.31630(19) 1.000 0.0328(9) . .
F3 F Uani 0.1863(2) 0.0676(2) 1.39320(17) 1.000 0.0278(8) . .
F4 F Uani 0.3672(2) 0.1366(2) 1.27165(17) 1.000 0.0260(8) . .
F5 F Uani 0.5163(2) 0.1648(2) 0.55873(18) 1.000 0.0331(9) . .
F6 F Uani 0.3855(2) 0.0898(2) 0.48657(19) 1.000 0.0353(10) . .
F7 F Uani 0.2195(2) -0.0027(2) 0.61482(19) 1.000 0.0350(10) . .
F8 F Uani 0.1720(2) -0.0044(2) 0.81095(19) 1.000 0.0323(9) . .
F9 F Uani 0.6647(2) 0.2416(2) 1.08137(17) 1.000 0.0267(8) . .
F10 F Uani 0.8621(2) 0.2846(3) 0.9649(2) 1.000 0.0382(10) . .
F11 F Uani 0.9018(3) 0.2891(3) 0.7668(2) 1.000 0.0513(13) . .
F12 F Uani 0.7474(2) 0.2468(3) 0.68672(19) 1.000 0.0379(10) . .
C1 C Uani 0.0141(4) 0.6567(4) 0.7661(3) 1.000 0.0198(12) . .
C2 C Uani -0.0311(4) 0.6587(3) 0.6794(3) 1.000 0.0174(12) . .
C3 C Uani 0.0380(4) 0.7049(3) 0.5882(3) 1.000 0.0173(12) . .
C4 C Uani 0.1262(4) 0.7315(4) 0.6191(3) 1.000 0.0189(12) . .
C5 C Uani 0.1113(4) 0.7020(3) 0.7284(3) 1.000 0.0168(12) . .
C6 C Uani -0.0360(4) 0.6225(4) 0.8766(3) 1.000 0.0297(17) . .
C7 C Uani -0.1379(4) 0.6278(4) 0.6806(3) 1.000 0.0261(16) . .
C8 C Uani 0.0149(4) 0.7319(4) 0.4778(3) 1.000 0.0233(16) . .
C9 C Uani 0.2127(4) 0.7895(4) 0.5465(3) 1.000 0.0271(16) . .
C10 C Uani 0.1789(4) 0.7226(4) 0.7925(3) 1.000 0.0285(17) . .
C11 C Uani 0.3178(4) 0.1176(4) 1.1276(3) 1.000 0.0184(12) . .
C12 C Uani 0.2425(4) 0.0875(4) 1.0871(3) 1.000 0.0184(12) . .
C13 C Uani 0.1512(4) 0.0509(4) 1.1522(3) 1.000 0.0226(14) . .
C14 C Uani 0.1326(4) 0.0439(4) 1.2547(3) 1.000 0.0246(14) . .
C15 C Uani 0.2052(4) 0.0727(4) 1.2948(3) 1.000 0.0218(14) . .
C16 C Uani 0.2969(4) 0.1092(4) 1.2302(3) 1.000 0.0210(12) . .
C17 C Uani 0.3218(4) 0.0766(4) 0.7897(3) 1.000 0.0178(12) . .
C18 C Uani 0.4116(4) 0.1211(4) 0.7240(3) 1.000 0.0211(12) . .
C19 C Uani 0.4310(4) 0.1230(4) 0.6241(3) 1.000 0.0226(12) . .
C20 C Uani 0.3672(4) 0.0837(4) 0.5857(3) 1.000 0.0244(16) . .
C21 C Uani 0.2815(4) 0.0384(4) 0.6501(3) 1.000 0.0239(16) . .
C22 C Uani 0.2595(4) 0.0371(4) 0.7501(3) 1.000 0.0224(14) . .
C23 C Uani 0.6245(4) 0.2199(4) 0.8425(3) 1.000 0.0188(12) . .
C24 C Uani 0.6017(4) 0.2194(4) 0.9461(3) 1.000 0.0160(12) . .
C25 C Uani 0.6836(4) 0.2415(4) 0.9829(3) 1.000 0.0199(12) . .
C26 C Uani 0.7835(4) 0.2653(4) 0.9254(3) 1.000 0.0263(16) . .
C27 C Uani 0.8033(4) 0.2670(4) 0.8249(3) 1.000 0.0300(17) . .
C28 C Uani 0.7231(4) 0.2461(4) 0.7858(3) 1.000 0.0248(16) . .
Cl1 Cl Uani 0.47060(13) 0.31557(13) 0.28820(10) 1.000 0.0472(5) . .
Cl2 Cl Uani 0.37005(11) 0.43758(11) 0.08071(9) 1.000 0.0350(4) . .
C29 C Uani 0.4602(4) 0.4340(4) 0.1688(4) 1.000 0.0326(17) . .
H6A H Uiso -0.09560 0.69120 0.88750 1.000 0.0450 calc R
H6B H Uiso 0.02880 0.58850 0.92320 1.000 0.0450 calc R
H6C H Uiso -0.07340 0.56610 0.89010 1.000 0.0450 calc R
H7A H Uiso -0.20930 0.69780 0.66380 1.000 0.0390 calc R
H7B H Uiso -0.14990 0.57290 0.74880 1.000 0.0390 calc R
H7C H Uiso -0.12330 0.59270 0.62990 1.000 0.0390 calc R
H8A H Uiso -0.02520 0.68240 0.47790 1.000 0.0350 calc R
H8B H Uiso 0.09100 0.71740 0.43810 1.000 0.0350 calc R
H8C H Uiso -0.03580 0.81310 0.44690 1.000 0.0350 calc R
H9A H Uiso 0.17370 0.87360 0.52340 1.000 0.0400 calc R
H9B H Uiso 0.23550 0.76640 0.48720 1.000 0.0400 calc R
H9C H Uiso 0.28410 0.76550 0.58270 1.000 0.0400 calc R
H10A H Uiso 0.25820 0.72010 0.76020 1.000 0.0430 calc R
H10B H Uiso 0.18720 0.66260 0.86140 1.000 0.0430 calc R
H10C H Uiso 0.13480 0.79850 0.79710 1.000 0.0430 calc R
H29A H Uiso 0.54140 0.42810 0.13720 1.000 0.0390 calc R
H29B H Uiso 0.42470 0.50710 0.18110 1.000 0.0390 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
Hg1 C11 2.080(5) . . yes
Hg1 C24 2.071(5) . . yes
Hg2 As2 3.3014(6) . . yes
Hg2 C12 2.079(4) . . yes
Hg2 C17 2.080(4) . . yes
Hg3 C18 2.083(5) . . yes
Hg3 C23 2.090(5) . . yes
As1 As2 2.3307(8) . . yes
As1 As5 2.3342(7) . . yes
As1 Fe1 2.4918(8) . . yes
As2 As3 2.3233(7) . . yes
As2 Fe1 2.4752(8) . . yes
As3 As4 2.3185(9) . . yes
As3 Fe1 2.5006(8) . . yes
As4 As5 2.3241(8) . . yes
As4 Fe1 2.5194(8) . . yes
As5 Fe1 2.4827(9) . . yes
Fe1 C1 2.094(5) . . yes
Fe1 C2 2.103(5) . . yes
Fe1 C3 2.107(4) . . yes
Fe1 C4 2.107(5) . . yes
Fe1 C5 2.101(4) . . yes
Cl1 C29 1.748(5) . . yes
Cl2 C29 1.783(5) . . yes
F1 C13 1.344(6) . . yes
F2 C14 1.352(6) . . yes
F3 C15 1.336(5) . . yes
F4 C16 1.348(6) . . yes
F5 C19 1.359(5) . . yes
F6 C20 1.342(5) . . yes
F7 C21 1.345(6) . . yes
F8 C22 1.357(6) . . yes
F9 C25 1.360(5) . . yes
F10 C26 1.341(6) . . yes
F11 C27 1.354(6) . . yes
F12 C28 1.364(5) . . yes
C1 C5 1.431(7) . . no
C1 C2 1.423(6) . . no
C1 C6 1.495(6) . . no
C2 C7 1.490(7) . . no
C2 C3 1.424(6) . . no
C3 C8 1.504(6) . . no
C3 C4 1.434(7) . . no
C4 C9 1.506(7) . . no
C4 C5 1.414(5) . . no
C5 C10 1.497(7) . . no
C11 C16 1.381(6) . . no
C11 C12 1.414(7) . . no
C12 C13 1.385(7) . . no
C13 C14 1.385(6) . . no
C14 C15 1.371(7) . . no
C15 C16 1.386(7) . . no
C17 C22 1.372(7) . . no
C17 C18 1.418(7) . . no
C18 C19 1.371(6) . . no
C19 C20 1.373(7) . . no
C20 C21 1.379(7) . . no
C21 C22 1.374(6) . . no
C23 C28 1.367(7) . . no
C23 C24 1.427(6) . . no
C24 C25 1.376(7) . . no
C25 C26 1.372(7) . . no
C26 C27 1.380(6) . . no
C27 C28 1.368(7) . . no
C6 H6C 0.9600 . . no
C6 H6B 0.9600 . . no
C6 H6A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9A 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C29 H29A 0.9700 . . no
C29 H29B 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
C11 Hg1 C24 174.50(19) . . . yes
As2 Hg2 C12 97.46(14) . . . yes
As2 Hg2 C17 84.46(14) . . . yes
C12 Hg2 C17 175.5(2) . . . yes
C18 Hg3 C23 173.00(18) . . . yes
As2 As1 As5 107.90(3) . . . yes
As2 As1 Fe1 61.66(2) . . . yes
As5 As1 Fe1 61.82(2) . . . yes
Hg2 As2 As1 86.76(2) . . . yes
Hg2 As2 As3 109.70(2) . . . yes
Hg2 As2 Fe1 140.56(3) . . . yes
As1 As2 As3 107.59(3) . . . yes
As1 As2 Fe1 62.38(2) . . . yes
As3 As2 Fe1 62.72(2) . . . yes
As2 As3 As4 108.62(3) . . . yes
As2 As3 Fe1 61.61(2) . . . yes
As4 As3 Fe1 62.91(3) . . . yes
As3 As4 As5 107.82(3) . . . yes
As3 As4 Fe1 62.08(2) . . . yes
As5 As4 Fe1 61.52(2) . . . yes
As1 As5 As4 108.00(3) . . . yes
As1 As5 Fe1 62.21(2) . . . yes
As4 As5 Fe1 63.12(2) . . . yes
As1 Fe1 As2 55.97(2) . . . yes
As1 Fe1 As3 97.57(3) . . . yes
As1 Fe1 As4 97.53(3) . . . yes
As1 Fe1 As5 55.97(2) . . . yes
As1 Fe1 C1 98.06(12) . . . yes
As1 Fe1 C2 130.92(11) . . . yes
As1 Fe1 C3 162.85(11) . . . yes
As1 Fe1 C4 128.66(13) . . . yes
As1 Fe1 C5 97.13(12) . . . yes
As2 Fe1 As3 55.67(2) . . . yes
As2 Fe1 As4 98.01(3) . . . yes
As2 Fe1 As5 99.06(3) . . . yes
As2 Fe1 C1 95.74(13) . . . yes
As2 Fe1 C2 96.72(12) . . . yes
As2 Fe1 C3 129.88(14) . . . yes
As2 Fe1 C4 161.51(14) . . . yes
As2 Fe1 C5 128.11(11) . . . yes
As3 Fe1 As4 55.01(2) . . . yes
As3 Fe1 As5 97.68(3) . . . yes
As3 Fe1 C1 128.32(15) . . . yes
As3 Fe1 C2 96.61(12) . . . yes
As3 Fe1 C3 97.99(12) . . . yes
As3 Fe1 C4 131.20(12) . . . yes
As3 Fe1 C5 162.69(14) . . . yes
As4 Fe1 As5 55.37(2) . . . yes
As4 Fe1 C1 163.26(12) . . . yes
As4 Fe1 C2 128.54(11) . . . yes
As4 Fe1 C3 97.29(11) . . . yes
As4 Fe1 C4 98.81(12) . . . yes
As4 Fe1 C5 131.49(13) . . . yes
As5 Fe1 C1 131.39(14) . . . yes
As5 Fe1 C2 162.91(13) . . . yes
As5 Fe1 C3 128.46(14) . . . yes
As5 Fe1 C4 96.78(15) . . . yes
As5 Fe1 C5 98.10(14) . . . yes
C1 Fe1 C2 39.65(17) . . . yes
C1 Fe1 C3 66.41(16) . . . yes
C1 Fe1 C4 66.46(18) . . . yes
C1 Fe1 C5 39.9(2) . . . yes
C2 Fe1 C3 39.54(17) . . . yes
C2 Fe1 C4 66.62(19) . . . yes
C2 Fe1 C5 66.71(18) . . . yes
C3 Fe1 C4 39.79(19) . . . yes
C3 Fe1 C5 66.42(16) . . . yes
C4 Fe1 C5 39.27(15) . . . yes
Fe1 C1 C2 70.5(3) . . . yes
Fe1 C1 C5 70.3(3) . . . yes
Fe1 C1 C6 128.3(3) . . . yes
C2 C1 C5 108.2(4) . . . no
C2 C1 C6 126.7(5) . . . no
C5 C1 C6 125.0(4) . . . no
Fe1 C2 C1 69.8(3) . . . yes
Fe1 C2 C3 70.4(3) . . . yes
Fe1 C2 C7 129.0(3) . . . yes
C1 C2 C3 107.8(4) . . . no
C1 C2 C7 126.9(4) . . . no
C3 C2 C7 125.2(4) . . . no
Fe1 C3 C2 70.1(2) . . . yes
Fe1 C3 C4 70.1(3) . . . yes
Fe1 C3 C8 129.7(3) . . . yes
C2 C3 C4 108.0(4) . . . no
C2 C3 C8 126.0(4) . . . no
C4 C3 C8 125.8(4) . . . no
Fe1 C4 C3 70.1(3) . . . yes
Fe1 C4 C5 70.1(2) . . . yes
Fe1 C4 C9 128.9(4) . . . yes
C3 C4 C5 108.1(4) . . . no
C3 C4 C9 125.7(4) . . . no
C5 C4 C9 126.1(4) . . . no
Fe1 C5 C1 69.8(3) . . . yes
Fe1 C5 C4 70.6(3) . . . yes
Fe1 C5 C10 128.5(3) . . . yes
C1 C5 C4 108.0(4) . . . no
C1 C5 C10 125.8(4) . . . no
C4 C5 C10 126.1(4) . . . no
Hg1 C11 C12 123.2(3) . . . yes
Hg1 C11 C16 118.4(4) . . . yes
C12 C11 C16 118.5(4) . . . no
Hg2 C12 C11 121.6(3) . . . yes
Hg2 C12 C13 119.7(4) . . . yes
C11 C12 C13 118.5(4) . . . no
F1 C13 C12 120.2(4) . . . yes
F1 C13 C14 118.4(4) . . . yes
C12 C13 C14 121.5(5) . . . no
F2 C14 C13 120.1(4) . . . yes
F2 C14 C15 119.4(4) . . . yes
C13 C14 C15 120.5(5) . . . no
F3 C15 C14 120.6(4) . . . yes
F3 C15 C16 121.0(4) . . . yes
C14 C15 C16 118.4(4) . . . no
F4 C16 C11 120.1(4) . . . yes
F4 C16 C15 117.2(4) . . . yes
C11 C16 C15 122.7(5) . . . no
Hg2 C17 C18 121.1(4) . . . yes
Hg2 C17 C22 120.4(3) . . . yes
C18 C17 C22 118.3(4) . . . no
Hg3 C18 C17 121.7(3) . . . yes
Hg3 C18 C19 120.0(4) . . . yes
C17 C18 C19 118.2(5) . . . no
F5 C19 C18 120.1(4) . . . yes
F5 C19 C20 117.3(4) . . . yes
C18 C19 C20 122.6(5) . . . no
F6 C20 C19 121.4(4) . . . yes
F6 C20 C21 119.4(4) . . . yes
C19 C20 C21 119.2(4) . . . no
F7 C21 C20 120.3(4) . . . yes
F7 C21 C22 120.6(4) . . . yes
C20 C21 C22 119.1(5) . . . no
F8 C22 C17 119.4(4) . . . yes
F8 C22 C21 118.1(4) . . . yes
C17 C22 C21 122.5(5) . . . no
Hg3 C23 C24 122.4(4) . . . yes
Hg3 C23 C28 119.5(3) . . . yes
C24 C23 C28 118.1(5) . . . no
Hg1 C24 C23 120.8(4) . . . yes
Hg1 C24 C25 121.8(3) . . . yes
C23 C24 C25 117.2(4) . . . no
F9 C25 C24 118.8(4) . . . yes
F9 C25 C26 117.4(4) . . . yes
C24 C25 C26 123.8(4) . . . no
F10 C26 C25 121.8(4) . . . yes
F10 C26 C27 119.9(4) . . . yes
C25 C26 C27 118.2(5) . . . no
F11 C27 C26 119.5(5) . . . yes
F11 C27 C28 121.2(4) . . . yes
C26 C27 C28 119.4(5) . . . no
F12 C28 C23 119.4(4) . . . yes
F12 C28 C27 117.3(4) . . . yes
C23 C28 C27 123.3(4) . . . no
C1 C6 H6A 109.00 . . . no
C1 C6 H6B 109.00 . . . no
C1 C6 H6C 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 110.00 . . . no
C2 C7 H7A 110.00 . . . no
C2 C7 H7B 109.00 . . . no
C2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C3 C8 H8A 109.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 110.00 . . . no
C4 C9 H9A 109.00 . . . no
C4 C9 H9B 109.00 . . . no
C4 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C5 C10 H10A 110.00 . . . no
C5 C10 H10B 110.00 . . . no
C5 C10 H10C 110.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
Cl1 C29 Cl2 112.1(3) . . . yes
Cl1 C29 H29A 109.00 . . . no
Cl1 C29 H29B 109.00 . . . no
Cl2 C29 H29A 109.00 . . . no
Cl2 C29 H29B 109.00 . . . no
H29A C29 H29B 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
As2 Hg2 C12 C13 98.4(4) . . . . no
C12 Hg2 As2 As1 68.28(15) . . . . no
C17 Hg2 As2 As1 -107.59(15) . . . . no
C12 Hg2 As2 As3 175.82(15) . . . . no
C17 Hg2 As2 As3 -0.06(15) . . . . no
C12 Hg2 As2 Fe1 105.15(15) . . . . no
As2 Hg2 C12 C11 -86.8(4) . . . . no
As2 Hg2 C17 C18 77.1(4) . . . . no
As2 Hg2 C17 C22 -97.8(4) . . . . no
C17 Hg2 As2 Fe1 -70.72(15) . . . . no
As5 As1 As2 Fe1 -42.42(3) . . . . no
As5 As1 As2 As3 2.45(4) . . . . no
As2 As1 As5 As4 -2.54(4) . . . . no
As5 As1 As2 Hg2 112.10(2) . . . . no
As5 As1 Fe1 As4 38.65(3) . . . . no
As2 As1 Fe1 As5 -133.26(3) . . . . no
As2 As1 Fe1 C1 91.50(15) . . . . no
Fe1 As1 As2 Hg2 154.52(2) . . . . no
Fe1 As1 As2 As3 44.88(3) . . . . no
As5 As1 Fe1 C2 -160.22(17) . . . . no
As2 As1 Fe1 C4 157.72(17) . . . . no
As5 As1 Fe1 C4 -69.03(17) . . . . no
As2 As1 Fe1 C5 131.76(14) . . . . no
As5 As1 Fe1 C5 -94.98(14) . . . . no
As5 As1 Fe1 C1 -135.24(15) . . . . no
As2 As1 Fe1 C2 66.52(16) . . . . no
As2 As1 Fe1 As3 -39.08(3) . . . . no
As5 As1 Fe1 As3 94.18(3) . . . . no
As2 As1 Fe1 As4 -94.61(3) . . . . no
As5 As1 Fe1 As2 133.26(3) . . . . no
As2 As1 As5 Fe1 42.34(3) . . . . no
Fe1 As1 As5 As4 -44.88(3) . . . . no
As1 As2 As3 Fe1 -44.70(3) . . . . no
Hg2 As2 As3 Fe1 -137.59(3) . . . . no
As1 As2 As3 As4 -1.45(4) . . . . no
As3 As2 Fe1 C1 133.31(14) . . . . no
Hg2 As2 Fe1 C2 -178.29(11) . . . . no
As1 As2 Fe1 C2 -135.75(11) . . . . no
As3 As2 Fe1 C2 93.43(11) . . . . no
Hg2 As2 Fe1 As1 -42.54(4) . . . . no
Fe1 As2 As3 As4 43.25(3) . . . . no
As1 As2 Fe1 C1 -95.87(13) . . . . no
As1 As2 Fe1 As3 130.82(3) . . . . no
Hg2 As2 Fe1 As4 51.17(4) . . . . no
Hg2 As2 As3 As4 -94.34(3) . . . . no
As3 As2 Fe1 As4 -37.12(3) . . . . no
Hg2 As2 Fe1 As5 -4.87(5) . . . . no
As1 As2 Fe1 As5 37.67(2) . . . . no
As3 As2 Fe1 As5 -93.15(3) . . . . no
Hg2 As2 Fe1 C1 -138.41(14) . . . . no
As3 As2 Fe1 C3 69.42(14) . . . . no
Hg2 As2 Fe1 C5 -112.71(18) . . . . no
As1 As2 Fe1 As4 93.71(3) . . . . no
As3 As2 Fe1 C5 159.01(18) . . . . no
As1 As2 Fe1 C5 -70.17(17) . . . . no
Hg2 As2 Fe1 C3 157.70(14) . . . . no
As1 As2 Fe1 C3 -159.76(14) . . . . no
As3 As2 Fe1 As1 -130.82(3) . . . . no
Hg2 As2 Fe1 As3 88.28(4) . . . . no
Fe1 As3 As4 As5 42.50(3) . . . . no
As4 As3 Fe1 C1 159.50(15) . . . . no
As2 As3 Fe1 C2 -93.64(11) . . . . no
As4 As3 Fe1 As1 -93.92(3) . . . . no
As4 As3 Fe1 As2 -133.17(3) . . . . no
As2 As3 As4 As5 -0.12(4) . . . . no
As2 As3 As4 Fe1 -42.62(3) . . . . no
As4 As3 Fe1 As5 -37.41(2) . . . . no
As2 As3 Fe1 C1 -67.33(15) . . . . no
As2 As3 Fe1 As1 39.25(2) . . . . no
As2 As3 Fe1 As5 95.76(3) . . . . no
As4 As3 Fe1 C2 133.19(11) . . . . no
As2 As3 Fe1 As4 133.17(3) . . . . no
As4 As3 Fe1 C3 93.34(13) . . . . no
As2 As3 Fe1 C4 -158.20(19) . . . . no
As4 As3 Fe1 C4 68.63(19) . . . . no
As2 As3 Fe1 C3 -133.50(13) . . . . no
As5 As4 Fe1 As1 -38.98(3) . . . . no
As3 As4 Fe1 As2 37.46(3) . . . . no
As3 As4 As5 Fe1 -42.78(3) . . . . no
As5 As4 Fe1 As3 -132.97(3) . . . . no
As3 As4 Fe1 As5 132.97(3) . . . . no
As5 As4 Fe1 As2 -95.51(3) . . . . no
As3 As4 As5 As1 1.64(4) . . . . no
As3 As4 Fe1 C3 -94.67(14) . . . . no
As5 As4 Fe1 C3 132.36(14) . . . . no
As3 As4 Fe1 C4 -134.85(14) . . . . no
As5 As4 Fe1 C4 92.19(14) . . . . no
As3 As4 Fe1 C5 -159.50(17) . . . . no
As3 As4 Fe1 C2 -67.80(16) . . . . no
As5 As4 Fe1 C2 159.23(16) . . . . no
As3 As4 Fe1 As1 93.99(3) . . . . no
Fe1 As4 As5 As1 44.42(3) . . . . no
As5 As4 Fe1 C5 67.53(17) . . . . no
As1 As5 Fe1 As3 -93.98(3) . . . . no
As4 As5 Fe1 As2 93.52(3) . . . . no
As1 As5 Fe1 C1 68.32(16) . . . . no
As4 As5 Fe1 As3 37.22(2) . . . . no
As1 As5 Fe1 As4 -131.20(3) . . . . no
As4 As5 Fe1 C3 -69.41(14) . . . . no
As1 As5 Fe1 C4 132.76(12) . . . . no
As4 As5 Fe1 C4 -96.05(12) . . . . no
As1 As5 Fe1 C5 93.17(11) . . . . no
As4 As5 Fe1 C5 -135.64(11) . . . . no
As4 As5 Fe1 C1 -160.49(16) . . . . no
As1 As5 Fe1 C3 159.40(15) . . . . no
As4 As5 Fe1 As1 131.20(3) . . . . no
As1 As5 Fe1 As2 -37.67(2) . . . . no
As3 Fe1 C1 C2 -43.6(3) . . . . no
C4 Fe1 C1 C2 81.2(3) . . . . no
C5 Fe1 C1 C2 118.5(3) . . . . no
As1 Fe1 C1 C5 91.5(2) . . . . no
As2 Fe1 C1 C5 147.9(2) . . . . no
As3 Fe1 C1 C5 -162.16(19) . . . . no
As5 Fe1 C1 C5 40.4(3) . . . . no
C2 Fe1 C1 C5 -118.5(3) . . . . no
C3 Fe1 C1 C5 -80.9(3) . . . . no
C4 Fe1 C1 C5 -37.3(2) . . . . no
As1 Fe1 C1 C6 -28.1(5) . . . . no
As2 Fe1 C1 C6 28.3(5) . . . . no
As3 Fe1 C1 C6 78.3(5) . . . . no
As5 Fe1 C1 C6 -79.2(5) . . . . no
As5 Fe1 C1 C2 159.0(2) . . . . no
C3 Fe1 C1 C2 37.6(3) . . . . no
C4 Fe1 C1 C6 -156.9(5) . . . . no
C5 Fe1 C1 C6 -119.6(5) . . . . no
C4 Fe1 C5 C10 -121.2(5) . . . . no
C1 Fe1 C3 C8 -158.5(5) . . . . no
C2 Fe1 C3 C8 -120.8(6) . . . . no
C4 Fe1 C3 C8 120.5(6) . . . . no
C5 Fe1 C3 C8 157.8(5) . . . . no
C4 Fe1 C2 C7 157.6(4) . . . . no
C5 Fe1 C2 C7 -159.5(4) . . . . no
C5 Fe1 C2 C1 -37.9(3) . . . . no
As1 Fe1 C2 C3 159.4(2) . . . . no
As1 Fe1 C1 C2 -150.0(2) . . . . no
As2 Fe1 C1 C2 -93.6(2) . . . . no
As4 Fe1 C2 C3 -44.8(3) . . . . no
As1 Fe1 C5 C1 -94.1(2) . . . . no
As1 Fe1 C4 C3 -162.08(19) . . . . no
As3 Fe1 C4 C3 40.3(3) . . . . no
As4 Fe1 C4 C3 90.8(2) . . . . no
As1 Fe1 C2 C1 41.0(3) . . . . no
As2 Fe1 C2 C1 90.9(2) . . . . no
As3 Fe1 C2 C1 147.0(2) . . . . no
As4 Fe1 C2 C1 -163.2(2) . . . . no
C3 Fe1 C2 C1 -118.5(4) . . . . no
C4 Fe1 C2 C1 -80.8(3) . . . . no
C5 Fe1 C3 C2 -81.4(3) . . . . no
As2 Fe1 C3 C4 158.1(2) . . . . no
As2 Fe1 C2 C3 -150.6(2) . . . . no
As3 Fe1 C2 C3 -94.6(2) . . . . no
As5 Fe1 C3 C4 -44.1(3) . . . . no
C2 Fe1 C1 C6 121.9(6) . . . . no
C3 Fe1 C1 C6 159.5(5) . . . . no
C5 Fe1 C2 C3 80.6(3) . . . . no
As1 Fe1 C2 C7 -80.7(4) . . . . no
As2 Fe1 C2 C7 -30.7(3) . . . . no
As3 Fe1 C2 C7 25.3(3) . . . . no
As4 Fe1 C2 C7 75.1(4) . . . . no
C1 Fe1 C2 C7 -121.6(5) . . . . no
C3 Fe1 C2 C7 119.9(4) . . . . no
C4 Fe1 C3 C2 -118.7(3) . . . . no
C5 Fe1 C4 C3 -118.8(4) . . . . no
As1 Fe1 C4 C5 -43.3(3) . . . . no
As3 Fe1 C3 C4 -150.6(2) . . . . no
As4 Fe1 C3 C4 -95.0(2) . . . . no
As5 Fe1 C4 C5 -94.5(3) . . . . no
C1 Fe1 C3 C4 81.0(3) . . . . no
C2 Fe1 C3 C4 118.7(3) . . . . no
As2 Fe1 C5 C1 -42.3(3) . . . . no
As4 Fe1 C5 C1 159.27(19) . . . . no
As2 Fe1 C3 C2 39.4(3) . . . . no
As3 Fe1 C3 C2 90.7(2) . . . . no
As4 Fe1 C3 C2 146.3(2) . . . . no
As5 Fe1 C3 C2 -162.8(2) . . . . no
C1 Fe1 C3 C2 -37.7(3) . . . . no
C5 Fe1 C4 C9 120.8(5) . . . . no
C4 Fe1 C5 C1 118.6(4) . . . . no
As1 Fe1 C5 C4 147.3(3) . . . . no
As3 Fe1 C4 C5 159.1(2) . . . . no
As4 Fe1 C4 C5 -150.4(3) . . . . no
As5 Fe1 C5 C4 90.8(3) . . . . no
C1 Fe1 C4 C5 37.9(3) . . . . no
C2 Fe1 C4 C5 81.3(3) . . . . no
C5 Fe1 C3 C4 37.3(3) . . . . no
As2 Fe1 C3 C8 -81.4(5) . . . . no
As3 Fe1 C3 C8 -30.0(5) . . . . no
As4 Fe1 C3 C8 25.5(5) . . . . no
As5 Fe1 C3 C8 76.4(5) . . . . no
C2 Fe1 C4 C9 -157.9(4) . . . . no
C3 Fe1 C4 C9 -120.4(5) . . . . no
C2 Fe1 C4 C3 -37.5(2) . . . . no
C3 Fe1 C4 C5 118.8(4) . . . . no
As1 Fe1 C4 C9 77.5(4) . . . . no
As2 Fe1 C5 C4 -160.9(2) . . . . no
As4 Fe1 C5 C4 40.6(4) . . . . no
As5 Fe1 C5 C1 -150.6(2) . . . . no
C1 Fe1 C5 C4 -118.6(4) . . . . no
C2 Fe1 C5 C4 -81.0(3) . . . . no
C3 Fe1 C5 C1 80.9(3) . . . . no
C3 Fe1 C5 C4 -37.8(3) . . . . no
As3 Fe1 C4 C9 -80.1(4) . . . . no
As4 Fe1 C4 C9 -29.6(4) . . . . no
As4 Fe1 C5 C10 -80.5(4) . . . . no
As5 Fe1 C4 C3 146.7(2) . . . . no
C1 Fe1 C4 C3 -80.9(3) . . . . no
C3 Fe1 C5 C10 -158.9(4) . . . . no
C2 Fe1 C5 C1 37.6(2) . . . . no
As1 Fe1 C5 C10 26.2(4) . . . . no
As2 Fe1 C5 C10 77.9(4) . . . . no
C1 Fe1 C5 C10 120.2(5) . . . . no
As5 Fe1 C4 C9 26.3(4) . . . . no
C1 Fe1 C4 C9 158.7(5) . . . . no
C4 Fe1 C2 C3 37.7(2) . . . . no
C1 Fe1 C2 C3 118.5(4) . . . . no
C2 Fe1 C5 C10 157.8(4) . . . . no
As5 Fe1 C5 C10 -30.4(4) . . . . no
C6 C1 C5 Fe1 123.6(5) . . . . no
C6 C1 C5 C4 -175.9(5) . . . . no
C2 C1 C5 C4 -0.2(5) . . . . no
C6 C1 C2 C7 0.3(8) . . . . no
Fe1 C1 C5 C4 60.5(3) . . . . no
C5 C1 C2 C7 -175.3(4) . . . . no
C5 C1 C2 C3 0.1(5) . . . . no
Fe1 C1 C2 C3 -60.4(3) . . . . no
C6 C1 C2 C3 175.7(5) . . . . no
Fe1 C1 C5 C10 -123.6(4) . . . . no
C2 C1 C5 C10 175.8(4) . . . . no
C6 C1 C5 C10 0.1(8) . . . . no
C2 C1 C5 Fe1 -60.7(3) . . . . no
Fe1 C1 C2 C7 124.2(4) . . . . no
C6 C1 C2 Fe1 -123.8(5) . . . . no
C5 C1 C2 Fe1 60.5(3) . . . . no
C1 C2 C3 C4 0.0(5) . . . . no
C1 C2 C3 Fe1 60.1(3) . . . . no
C7 C2 C3 Fe1 -124.4(4) . . . . no
C7 C2 C3 C4 175.5(4) . . . . no
C7 C2 C3 C8 0.8(7) . . . . no
Fe1 C2 C3 C4 -60.1(3) . . . . no
C1 C2 C3 C8 -174.7(4) . . . . no
Fe1 C2 C3 C8 125.2(4) . . . . no
C2 C3 C4 Fe1 60.1(3) . . . . no
C8 C3 C4 C9 -1.0(8) . . . . no
C2 C3 C4 C5 -0.1(5) . . . . no
Fe1 C3 C4 C9 124.2(5) . . . . no
C8 C3 C4 Fe1 -125.2(4) . . . . no
C2 C3 C4 C9 -175.7(5) . . . . no
C8 C3 C4 C5 174.6(4) . . . . no
Fe1 C3 C4 C5 -60.2(3) . . . . no
Fe1 C4 C5 C10 124.1(5) . . . . no
C3 C4 C5 C10 -175.8(4) . . . . no
C3 C4 C5 Fe1 60.1(3) . . . . no
Fe1 C4 C5 C1 -60.0(3) . . . . no
C9 C4 C5 C10 -0.2(8) . . . . no
C3 C4 C5 C1 0.1(5) . . . . no
C9 C4 C5 Fe1 -124.2(5) . . . . no
C9 C4 C5 C1 175.8(5) . . . . no
Hg1 C11 C12 Hg2 5.4(6) . . . . no
C16 C11 C12 C13 0.0(7) . . . . no
C12 C11 C16 F4 179.7(4) . . . . no
C12 C11 C16 C15 -0.1(8) . . . . no
Hg1 C11 C12 C13 -179.8(4) . . . . no
C16 C11 C12 Hg2 -174.9(4) . . . . no
Hg1 C11 C16 F4 -0.5(6) . . . . no
Hg1 C11 C16 C15 179.7(4) . . . . no
Hg2 C12 C13 F1 -4.1(6) . . . . no
C11 C12 C13 C14 0.3(8) . . . . no
C11 C12 C13 F1 -179.0(4) . . . . no
Hg2 C12 C13 C14 175.2(4) . . . . no
F1 C13 C14 C15 178.9(4) . . . . no
F1 C13 C14 F2 -0.8(7) . . . . no
C12 C13 C14 F2 179.9(4) . . . . no
C12 C13 C14 C15 -0.4(8) . . . . no
F2 C14 C15 F3 -1.2(7) . . . . no
C13 C14 C15 C16 0.2(8) . . . . no
F2 C14 C15 C16 180.0(4) . . . . no
C13 C14 C15 F3 179.1(4) . . . . no
F3 C15 C16 F4 1.4(7) . . . . no
C14 C15 C16 C11 0.0(8) . . . . no
F3 C15 C16 C11 -178.8(5) . . . . no
C14 C15 C16 F4 -179.8(4) . . . . no
Hg2 C17 C18 Hg3 6.1(6) . . . . no
Hg2 C17 C18 C19 -174.6(4) . . . . no
C22 C17 C18 Hg3 -178.9(4) . . . . no
C22 C17 C18 C19 0.4(7) . . . . no
Hg2 C17 C22 F8 -4.1(6) . . . . no
Hg2 C17 C22 C21 175.5(4) . . . . no
C18 C17 C22 F8 -179.1(4) . . . . no
C18 C17 C22 C21 0.5(8) . . . . no
Hg3 C18 C19 F5 -0.6(6) . . . . no
Hg3 C18 C19 C20 179.3(4) . . . . no
C17 C18 C19 F5 -179.9(4) . . . . no
C17 C18 C19 C20 0.0(8) . . . . no
F5 C19 C20 F6 -2.1(7) . . . . no
F5 C19 C20 C21 178.7(4) . . . . no
C18 C19 C20 F6 178.0(5) . . . . no
C18 C19 C20 C21 -1.2(8) . . . . no
F6 C20 C21 F7 2.1(7) . . . . no
F6 C20 C21 C22 -177.2(4) . . . . no
C19 C20 C21 F7 -178.7(4) . . . . no
C19 C20 C21 C22 2.0(8) . . . . no
F7 C21 C22 F8 -1.4(7) . . . . no
F7 C21 C22 C17 179.1(5) . . . . no
C20 C21 C22 F8 177.9(4) . . . . no
C20 C21 C22 C17 -1.7(8) . . . . no
Hg3 C23 C24 Hg1 1.8(6) . . . . no
Hg3 C23 C24 C25 177.2(4) . . . . no
C28 C23 C24 Hg1 -177.7(4) . . . . no
C28 C23 C24 C25 -2.2(7) . . . . no
Hg3 C23 C28 F12 0.3(6) . . . . no
Hg3 C23 C28 C27 -176.7(4) . . . . no
C24 C23 C28 F12 179.8(4) . . . . no
C24 C23 C28 C27 2.8(8) . . . . no
Hg1 C24 C25 F9 -4.5(6) . . . . no
Hg1 C24 C25 C26 176.4(4) . . . . no
C23 C24 C25 F9 -179.9(4) . . . . no
C23 C24 C25 C26 1.0(8) . . . . no
F9 C25 C26 F10 1.9(7) . . . . no
F9 C25 C26 C27 -179.2(4) . . . . no
C24 C25 C26 F10 -179.0(5) . . . . no
C24 C25 C26 C27 -0.1(8) . . . . no
F10 C26 C27 F11 -0.5(7) . . . . no
F10 C26 C27 C28 179.4(5) . . . . no
C25 C26 C27 F11 -179.4(5) . . . . no
C25 C26 C27 C28 0.5(7) . . . . no
F11 C27 C28 F12 0.9(7) . . . . no
F11 C27 C28 C23 178.0(5) . . . . no
C26 C27 C28 F12 -179.0(4) . . . . no
C26 C27 C28 C23 -1.9(8) . . . . 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
Hg1 As1 3.4059(6) . . no
Hg1 Cl2 3.4984(14) . 1_556 no
Hg3 As5 3.4202(6) . . no
As1 Hg1 3.4059(6) . . no
As1 C6 3.704(5) . . no
As1 C10 3.668(5) . . no
As2 C6 3.610(5) . . no
As2 C7 3.684(5) . . no
As2 F11 3.400(4) . 1_455 no
As2 C17 3.728(5) . . no
As3 C7 3.658(5) . . no
As4 C8 3.721(5) . . no
As5 C9 3.669(5) . . no
As5 C29 3.666(5) . 2_666 no
As5 C10 3.727(5) . . no
As5 Hg3 3.4202(6) . . no
As5 C23 3.634(5) . . no
As1 H6B 3.2300 . . no
As1 H10B 3.2000 . . no
As2 H6C 3.2200 . . no
As3 H7C 3.1700 . . no
As3 H8A 3.0900 . 2_566 no
As4 H8B 3.2400 . . no
As5 H29B 3.2500 . 2_666 no
Fe1 H10A 3.4600 . . no
Fe1 H10B 3.4100 . . no
Cl1 F4 3.202(3) . 1_554 no
Cl2 Hg1 3.4984(14) . 1_554 no
Cl2 C26 3.614(5) . 2_666 no
Cl1 H7A 3.1300 . 2_566 no
Cl1 H10A 3.0600 . 2_666 no
Cl2 H29A 3.0600 . 2_665 no
F1 C28 3.265(6) . 2_657 no
F1 F2 2.701(4) . . no
F1 C27 3.295(6) . 2_657 no
F1 F8 3.034(4) . 2_557 no
F2 F7 3.114(4) . 2_557 no
F2 F1 2.701(4) . . no
F2 F3 2.715(4) . . no
F3 C2 3.175(5) . 2_567 no
F3 F6 3.119(4) . 1_556 no
F3 F2 2.715(4) . . no
F3 F4 2.691(4) . . no
F3 C3 3.219(5) . 2_567 no
F3 F7 2.928(3) . 1_556 no
F3 C9 3.345(5) . 1_546 no
F4 C19 3.245(6) . 2_657 no
F4 Cl1 3.202(3) . 1_556 no
F4 F3 2.691(4) . . no
F4 F6 2.865(3) . 1_556 no
F5 F6 2.696(4) . . no
F6 F3 3.119(4) . 1_554 no
F6 F5 2.696(4) . . no
F6 C20 3.229(6) . 2_656 no
F6 F7 2.716(4) . . no
F6 F4 2.865(3) . 1_554 no
F6 F6 2.800(4) . 2_656 no
F7 F6 2.716(4) . . no
F7 F2 3.114(4) . 2_557 no
F7 F3 2.928(3) . 1_554 no
F7 F8 2.698(3) . . no
F7 C9 3.327(6) . 1_545 no
F8 F9 2.902(4) . 2_657 no
F8 F1 3.034(4) . 2_557 no
F8 F7 2.698(3) . . no
F9 C22 3.334(5) . 2_657 no
F9 F8 2.902(4) . 2_657 no
F9 F10 2.707(4) . . no
F9 C10 3.118(6) . 2_667 no
F9 C29 3.238(6) . 1_556 no
F10 F11 2.714(4) . . no
F10 F9 2.707(4) . . no
F10 C10 3.320(5) . 2_667 no
F11 As2 3.400(4) . 1_655 no
F11 F12 2.694(5) . . no
F11 F10 2.714(4) . . no
F12 C14 3.339(6) . 2_657 no
F12 F11 2.694(5) . . no
F12 C8 3.311(6) . 2_666 no
F2 H10C 2.7100 . 2_567 no
F3 H9A 2.5200 . 1_546 no
F4 H7A 2.6300 . 2_567 no
F7 H8C 2.5500 . 2_566 no
F7 H9A 2.7400 . 1_545 no
F9 H29A 2.6900 . 1_556 no
F10 H10B 2.7100 . 2_667 no
F12 H8B 2.3900 . 2_666 no
F12 H9B 2.4900 . 2_666 no
C1 C7 2.605(7) . . no
C1 As1 3.472(5) . . no
C1 As2 3.398(5) . . no
C1 C3 2.301(5) . . no
C1 C4 2.302(6) . . no
C1 C15 3.383(7) . 2_567 no
C1 C10 2.606(7) . . no
C1 C14 3.571(7) . 2_567 no
C2 C6 2.608(6) . . no
C2 C15 3.482(7) . 2_567 no
C2 C8 2.609(5) . . no
C2 F3 3.175(5) . 2_567 no
C2 C5 2.311(7) . . no
C2 As2 3.430(4) . . no
C2 As3 3.448(4) . . no
C2 C4 2.312(7) . . no
C3 F3 3.219(5) . 2_567 no
C3 As3 3.487(4) . . no
C3 As4 3.484(4) . . no
C3 C1 2.301(5) . . no
C3 C5 2.305(6) . . no
C3 C7 2.587(7) . . no
C3 C9 2.616(7) . . no
C4 C10 2.594(6) . . no
C4 C1 2.302(6) . . no
C4 As4 3.523(5) . . no
C4 As5 3.440(5) . . no
C4 C2 2.312(7) . . no
C4 C8 2.615(7) . . no
C5 As5 3.471(4) . . no
C5 As1 3.453(4) . . no
C5 C6 2.596(6) . . no
C5 C2 2.311(7) . . no
C5 C3 2.305(6) . . no
C5 C9 2.602(6) . . no
C5 C14 3.545(7) . 2_567 no
C8 F12 3.311(6) . 2_666 no
C9 F3 3.345(5) . 1_564 no
C9 F7 3.327(6) . 1_565 no
C10 F9 3.118(6) . 2_667 no
C10 F10 3.320(5) . 2_667 no
C10 As1 3.668(5) . . no
C10 As5 3.727(5) . . no
C12 C23 3.518(7) . 2_657 no
C13 C28 3.408(7) . 2_657 no
C13 C23 3.519(7) . 2_657 no
C14 C5 3.545(7) . 2_567 no
C14 C1 3.571(7) . 2_567 no
C14 F12 3.339(6) . 2_657 no
C15 C2 3.482(7) . 2_567 no
C15 C1 3.383(7) . 2_567 no
C16 C18 3.574(7) . 2_657 no
C17 As2 3.728(5) . . no
C18 C16 3.574(7) . 2_657 no
C19 F4 3.245(6) . 2_657 no
C20 F6 3.229(6) . 2_656 no
C22 F9 3.334(5) . 2_657 no
C23 C12 3.518(7) . 2_657 no
C23 C13 3.519(7) . 2_657 no
C23 As5 3.634(5) . . no
C26 Cl2 3.614(5) . 2_666 no
C27 F1 3.295(6) . 2_657 no
C28 C13 3.408(7) . 2_657 no
C28 F1 3.265(6) . 2_657 no
C29 As5 3.666(5) . 2_666 no
C29 F9 3.238(6) . 1_554 no
C6 H10B 2.8800 . . no
C6 H7B 2.8800 . . no
C6 H6B 3.0300 . 2_567 no
C7 H6C 2.9000 . . no
C7 H8A 2.8300 . . no
C8 H9B 2.9000 . . no
C8 H7C 2.9100 . . no
C9 H10A 2.8600 . . no
C9 H8B 2.9400 . . no
C10 H9C 2.8800 . . no
C10 H6B 2.8800 . . no
C11 H6A 2.8300 . 2_567 no
C12 H6A 2.9000 . 2_567 no
C13 H6A 3.0500 . 2_567 no
C14 H10C 3.0900 . 2_567 no
C15 H6A 3.1000 . 2_567 no
C16 H6A 2.9200 . 2_567 no
C21 H8C 3.0400 . 2_566 no
C25 H29B 3.0900 . 2_666 no
C26 H29B 3.0600 . 2_666 no
H6A C11 2.8300 . 2_567 no
H6A C12 2.9000 . 2_567 no
H6A C13 3.0500 . 2_567 no
H6A C15 3.1000 . 2_567 no
H6A C16 2.9200 . 2_567 no
H6B As1 3.2300 . . no
H6B C10 2.8800 . . no
H6B H10B 2.3300 . . no
H6B C6 3.0300 . 2_567 no
H6B H6C 2.5800 . 2_567 no
H6C C7 2.9000 . . no
H6C H7B 2.3200 . . no
H6C H6B 2.5800 . 2_567 no
H6C As2 3.2200 . . no
H7A F4 2.6300 . 2_567 no
H7A Cl1 3.1300 . 2_566 no
H7B C6 2.8800 . . no
H7B H6C 2.3200 . . no
H7C C8 2.9100 . . no
H7C As3 3.1700 . . no
H7C H8A 2.3100 . . no
H8A As3 3.0900 . 2_566 no
H8A C7 2.8300 . . no
H8A H7C 2.3100 . . no
H8B C9 2.9400 . . no
H8B H9B 2.3900 . . no
H8B F12 2.3900 . 2_666 no
H8B As4 3.2400 . . no
H8C F7 2.5500 . 2_566 no
H8C C21 3.0400 . 2_566 no
H9A F7 2.7400 . 1_565 no
H9A F3 2.5200 . 1_564 no
H9B C8 2.9000 . . no
H9B H8B 2.3900 . . no
H9B F12 2.4900 . 2_666 no
H9C C10 2.8800 . . no
H9C H10A 2.3000 . . no
H10A Fe1 3.4600 . . no
H10A C9 2.8600 . . no
H10A H9C 2.3000 . . no
H10A Cl1 3.0600 . 2_666 no
H10B Fe1 3.4100 . . no
H10B C6 2.8800 . . no
H10B H6B 2.3300 . . no
H10B F10 2.7100 . 2_667 no
H10B As1 3.2000 . . no
H10C F2 2.7100 . 2_567 no
H10C C14 3.0900 . 2_567 no
H29A F9 2.6900 . 1_554 no
H29A Cl2 3.0600 . 2_665 no
H29B As5 3.2500 . 2_666 no
H29B C25 3.0900 . 2_666 no
H29B C26 3.0600 . 2_666 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 H8B F12 0.9600 2.3900 3.311(6) 160.00 2_666 yes
C9 H9A F3 0.9600 2.5200 3.345(5) 145.00 1_564 yes
C9 H9B F12 0.9600 2.4900 3.431(5) 166.00 2_666 yes



#===END
_database_code_depnum_ccdc_archive 'CCDC 1012616'
#######################################################################
#
#                 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         'C9 H13 Fe P5'
_chemical_formula_structural     ?
_chemical_formula_sum            'C9 H13 Fe P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         331.89
_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'
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           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62

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

_cell_length_a                   11.4347(1)
_cell_length_b                   23.4865(2)
_cell_length_c                   15.1315(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4063.73(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    25537
_cell_measurement_theta_min      3.4717
_cell_measurement_theta_max      73.4437
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green

_exptl_crystal_size_max          0.2838
_exptl_crystal_size_mid          0.1918
_exptl_crystal_size_min          0.0897
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    14.256
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.391
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_meas_temp ?


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

# 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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3546

# number of measured reflections (redundant set)
_diffrn_reflns_number            41579
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         73.60
_diffrn_reflns_theta_full        73.60
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4180
# number of observed reflections (> n sig(I))
_reflns_number_gt                4068
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0286P)²+2.1015P] 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         4180
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059

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

# 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 0.29996(2) 0.51854(1) 0.35998(1) 1.000 0.0128(1) . .
P1 P Uani 0.30448(3) 0.55028(2) 0.21172(3) 1.000 0.0202(1) . .
P2 P Uani 0.34218(4) 0.46320(2) 0.23301(3) 1.000 0.0233(1) . .
P3 P Uani 0.46248(4) 0.45715(2) 0.33900(3) 1.000 0.0263(1) . .
P4 P Uani 0.49975(3) 0.54089(2) 0.38302(3) 1.000 0.0252(1) . .
P5 P Uani 0.40308(3) 0.59813(2) 0.30400(3) 1.000 0.0208(1) . .
C1 C Uani 0.17834(12) 0.56407(6) 0.43880(10) 1.000 0.0146(4) . .
C2 C Uani 0.24820(13) 0.52680(7) 0.49159(10) 1.000 0.0178(4) . .
C3 C Uani 0.23100(14) 0.46992(7) 0.46187(11) 1.000 0.0207(4) . .
C4 C Uani 0.15147(13) 0.47149(7) 0.39000(11) 1.000 0.0195(4) . .
C5 C Uani 0.11989(13) 0.52919(6) 0.37548(10) 1.000 0.0160(4) . .
C6 C Uani 0.15363(12) 0.62642(6) 0.45652(10) 1.000 0.0171(4) . .
C7 C Uani 0.25583(14) 0.65488(7) 0.50457(11) 1.000 0.0246(5) . .
C8 C Uani 0.12516(16) 0.65912(7) 0.37165(11) 1.000 0.0238(4) . .
C9 C Uani 0.04501(14) 0.62728(7) 0.51660(11) 1.000 0.0242(5) . .
Fe2 Fe Uani 0.64765(3) 0.75000 0.63159(2) 1.000 0.0146(1) . .
P6 P Uani 0.65195(4) 0.70500(2) 0.77131(3) 1.000 0.0276(1) . .
P7 P Uani 0.77703(4) 0.67731(2) 0.67761(3) 1.000 0.0263(1) . .
P8 P Uani 0.85544(5) 0.75000 0.62141(4) 1.000 0.0210(2) . .
C10 C Uani 0.60526(19) 0.75000 0.49500(14) 1.000 0.0192(6) . .
C11 C Uani 0.55750(16) 0.79874(8) 0.53823(11) 1.000 0.0293(5) . .
C12 C Uani 0.48103(16) 0.78014(11) 0.60641(12) 1.000 0.0436(7) . .
C13 C Uani 0.6740(2) 0.75000 0.40965(15) 1.000 0.0229(6) . .
C14 C Uani 0.74957(19) 0.69661(9) 0.40109(13) 1.000 0.0384(6) . .
C15 C Uani 0.5825(3) 0.75000 0.33479(16) 1.000 0.0335(8) . .
H2 H Uiso 0.29690 0.53790 0.53770 1.000 0.0210 calc R
H3 H Uiso 0.26570 0.43750 0.48540 1.000 0.0250 calc R
H4 H Uiso 0.12470 0.44030 0.35810 1.000 0.0230 calc R
H5 H Uiso 0.06930 0.54220 0.33180 1.000 0.0190 calc R
H7A H Uiso 0.23780 0.69420 0.51480 1.000 0.0370 calc R
H7B H Uiso 0.32510 0.65210 0.46890 1.000 0.0370 calc R
H7C H Uiso 0.26880 0.63610 0.56010 1.000 0.0370 calc R
H8A H Uiso 0.11010 0.69830 0.38570 1.000 0.0360 calc R
H8B H Uiso 0.05720 0.64280 0.34430 1.000 0.0360 calc R
H8C H Uiso 0.19030 0.65680 0.33180 1.000 0.0360 calc R
H9A H Uiso 0.02490 0.66600 0.53030 1.000 0.0360 calc R
H9B H Uiso 0.06170 0.60710 0.57030 1.000 0.0360 calc R
H9C H Uiso -0.01920 0.60930 0.48670 1.000 0.0360 calc R
H11 H Uiso 0.57370 0.83650 0.52410 1.000 0.0350 calc R
H12 H Uiso 0.43850 0.80340 0.64430 1.000 0.0520 calc R
H14A H Uiso 0.79190 0.69790 0.34640 1.000 0.0580 calc R
H14B H Uiso 0.70040 0.66350 0.40210 1.000 0.0580 calc R
H14C H Uiso 0.80380 0.69500 0.44950 1.000 0.0580 calc R
H15A H Uiso 0.62160 0.75000 0.27870 1.000 0.0500 calc .
H15B H Uiso 0.53440 0.78340 0.33960 0.500 0.0500 calc .
H15C H Uiso 0.53440 0.71660 0.33960 0.500 0.0500 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 P1 2.3646(5) . . yes
Fe1 P2 2.3693(5) . . yes
Fe1 P3 2.3735(5) . . yes
Fe1 P4 2.3698(4) . . yes
Fe1 P5 2.3668(5) . . yes
Fe1 C1 2.1213(14) . . yes
Fe1 C2 2.0866(15) . . yes
Fe1 C3 2.0743(17) . . yes
Fe1 C4 2.0762(16) . . yes
Fe1 C5 2.0874(15) . . yes
Fe2 C11 2.0901(18) . . yes
Fe2 C12 2.068(2) . . yes
Fe2 P6 2.3641(5) . 8_565 yes
Fe2 P7 2.3639(5) . 8_565 yes
Fe2 C11 2.0901(18) . 8_565 yes
Fe2 C12 2.068(2) . 8_565 yes
Fe2 P7 2.3639(5) . . yes
Fe2 P8 2.3810(7) . . yes
Fe2 C10 2.123(2) . . yes
Fe2 P6 2.3641(5) . . yes
P1 P5 2.1175(6) . . yes
P1 P2 2.1149(6) . . yes
P2 P3 2.1177(6) . . yes
P3 P4 2.1199(6) . . yes
P4 P5 2.1116(6) . . yes
P6 P6 2.1138(7) . 8_565 yes
P6 P7 2.1163(6) . . yes
P7 P8 2.1075(5) . . yes
C1 C2 1.429(2) . . no
C1 C6 1.515(2) . . no
C1 C5 1.427(2) . . no
C2 C3 1.423(2) . . no
C3 C4 1.418(2) . . no
C4 C5 1.420(2) . . no
C6 C7 1.530(2) . . no
C6 C9 1.539(2) . . no
C6 C8 1.531(2) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C7 H7B 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8B 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9A 0.9600 . . no
C10 C11 1.427(2) . . no
C10 C13 1.512(3) . . no
C10 C11 1.427(2) . 8_565 no
C11 C12 1.421(3) . . no
C12 C12 1.416(4) . 8_565 no
C13 C14 1.528(3) . . no
C13 C15 1.542(4) . . no
C13 C14 1.528(3) . 8_565 no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C14 H14A 0.9600 . . no
C14 H14B 0.9600 . . no
C14 H14C 0.9600 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 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 Fe1 P2 53.07(2) . . . yes
P1 Fe1 P3 92.72(2) . . . yes
P1 Fe1 P4 92.79(2) . . . yes
P1 Fe1 P5 53.17(2) . . . yes
P1 Fe1 C1 112.88(4) . . . yes
P1 Fe1 C2 151.93(5) . . . yes
P1 Fe1 C3 152.50(5) . . . yes
P1 Fe1 C4 113.16(5) . . . yes
P1 Fe1 C5 95.19(4) . . . yes
P2 Fe1 P3 53.04(2) . . . yes
P2 Fe1 P4 92.55(2) . . . yes
P2 Fe1 P5 92.38(2) . . . yes
P2 Fe1 C1 150.00(4) . . . yes
P2 Fe1 C2 151.97(5) . . . yes
P2 Fe1 C3 112.22(5) . . . yes
P2 Fe1 C4 92.99(5) . . . yes
P2 Fe1 C5 110.97(4) . . . yes
P3 Fe1 P4 53.09(2) . . . yes
P3 Fe1 P5 92.40(2) . . . yes
P3 Fe1 C1 153.48(4) . . . yes
P3 Fe1 C2 113.97(5) . . . yes
P3 Fe1 C3 93.59(5) . . . yes
P3 Fe1 C4 110.26(5) . . . yes
P3 Fe1 C5 149.34(4) . . . yes
P4 Fe1 P5 52.95(2) . . . yes
P4 Fe1 C1 115.95(4) . . . yes
P4 Fe1 C2 96.46(4) . . . yes
P4 Fe1 C3 112.28(5) . . . yes
P4 Fe1 C4 150.94(5) . . . yes
P4 Fe1 C5 155.21(4) . . . yes
P5 Fe1 C1 97.45(4) . . . yes
P5 Fe1 C2 114.17(5) . . . yes
P5 Fe1 C3 152.89(5) . . . yes
P5 Fe1 C4 154.97(5) . . . yes
P5 Fe1 C5 115.91(4) . . . yes
C1 Fe1 C2 39.70(6) . . . yes
C1 Fe1 C3 67.07(6) . . . yes
C1 Fe1 C4 66.99(6) . . . yes
C1 Fe1 C5 39.62(6) . . . yes
C2 Fe1 C3 40.00(6) . . . yes
C2 Fe1 C4 66.96(6) . . . yes
C2 Fe1 C5 66.54(6) . . . yes
C3 Fe1 C4 39.96(6) . . . yes
C3 Fe1 C5 66.89(6) . . . yes
C4 Fe1 C5 39.87(6) . . . yes
C10 Fe2 C12 67.06(8) . . . yes
P6 Fe2 C10 151.09(3) 8_565 . . yes
P7 Fe2 C10 115.45(4) 8_565 . . yes
C10 Fe2 C11 39.59(6) . . 8_565 yes
C10 Fe2 C12 67.06(8) . . 8_565 yes
C11 Fe2 C12 39.97(7) . . . yes
P6 Fe2 P7 53.18(2) . . . yes
P6 Fe2 P8 92.13(2) . . . yes
P6 Fe2 C10 151.09(3) . . . yes
P6 Fe2 C11 149.26(5) . . . yes
P6 Fe2 C12 109.69(6) . . . yes
P6 Fe2 P6 53.11(2) . . 8_565 yes
P6 Fe2 P7 92.66(2) . . 8_565 yes
P6 Fe2 C11 111.71(5) . . 8_565 yes
P6 Fe2 C12 91.77(6) . . 8_565 yes
P7 Fe2 P8 52.74(1) . . . yes
P7 Fe2 C10 115.45(4) . . . yes
P7 Fe2 C11 154.59(5) . . . yes
P7 Fe2 C12 151.42(7) . . . yes
P6 Fe2 P7 92.66(2) 8_565 . . yes
P7 Fe2 P7 92.47(2) . . 8_565 yes
P7 Fe2 C11 96.44(5) . . 8_565 yes
P7 Fe2 C12 112.56(7) . . 8_565 yes
P8 Fe2 C10 99.49(6) . . . yes
P8 Fe2 C11 116.64(5) . . . yes
P8 Fe2 C12 155.16(6) . . . yes
P6 Fe2 P8 92.13(2) 8_565 . . yes
P7 Fe2 P8 52.74(1) 8_565 . . yes
P8 Fe2 C11 116.64(5) . . 8_565 yes
P8 Fe2 C12 155.16(6) . . 8_565 yes
C10 Fe2 C11 39.59(6) . . . yes
P6 Fe2 C11 149.26(5) 8_565 . 8_565 yes
P6 Fe2 C12 109.69(6) 8_565 . 8_565 yes
P7 Fe2 C11 154.59(5) 8_565 . 8_565 yes
P7 Fe2 C12 151.42(7) 8_565 . 8_565 yes
C11 Fe2 C12 39.97(7) 8_565 . 8_565 yes
C11 Fe2 C12 66.96(8) 8_565 . . yes
P6 Fe2 C11 111.71(5) 8_565 . . yes
P7 Fe2 C11 96.44(5) 8_565 . . yes
C11 Fe2 C11 66.42(7) . . 8_565 yes
C11 Fe2 C12 66.96(8) . . 8_565 yes
P6 Fe2 C12 91.77(6) 8_565 . . yes
P7 Fe2 C12 112.56(7) 8_565 . . yes
C12 Fe2 C12 40.04(10) . . 8_565 yes
P6 Fe2 P7 53.18(2) 8_565 . 8_565 yes
Fe1 P1 P2 63.58(2) . . . yes
Fe1 P1 P5 63.47(2) . . . yes
P2 P1 P5 107.71(2) . . . yes
P1 P2 P3 108.22(2) . . . yes
Fe1 P2 P1 63.35(2) . . . yes
Fe1 P2 P3 63.58(2) . . . yes
Fe1 P3 P2 63.38(2) . . . yes
Fe1 P3 P4 63.37(2) . . . yes
P2 P3 P4 107.84(3) . . . yes
Fe1 P4 P5 63.45(2) . . . yes
P3 P4 P5 107.91(2) . . . yes
Fe1 P4 P3 63.54(2) . . . yes
Fe1 P5 P1 63.36(2) . . . yes
Fe1 P5 P4 63.60(2) . . . yes
P1 P5 P4 108.32(2) . . . yes
P6 P6 P7 107.90(3) 8_565 . . yes
Fe2 P6 P7 63.40(2) . . . yes
Fe2 P6 P6 63.45(2) . . 8_565 yes
Fe2 P7 P8 64.05(2) . . . yes
P6 P7 P8 108.00(3) . . . yes
Fe2 P7 P6 63.42(2) . . . yes
Fe2 P8 P7 63.22(2) . . . yes
P7 P8 P7 108.20(3) . . 8_565 yes
Fe2 P8 P7 63.22(2) . . 8_565 yes
C5 C1 C6 125.90(13) . . . no
Fe1 C1 C2 68.84(8) . . . yes
Fe1 C1 C5 68.91(8) . . . yes
Fe1 C1 C6 135.14(10) . . . yes
C2 C1 C5 106.59(13) . . . no
C2 C1 C6 126.67(13) . . . no
Fe1 C2 C3 69.53(9) . . . yes
C1 C2 C3 108.73(13) . . . no
Fe1 C2 C1 71.46(9) . . . yes
C2 C3 C4 107.85(14) . . . no
Fe1 C3 C2 70.46(9) . . . yes
Fe1 C3 C4 70.09(9) . . . yes
C3 C4 C5 107.86(14) . . . no
Fe1 C4 C5 70.49(9) . . . yes
Fe1 C4 C3 69.95(9) . . . yes
Fe1 C5 C1 71.47(8) . . . yes
Fe1 C5 C4 69.64(8) . . . yes
C1 C5 C4 108.97(13) . . . no
C1 C6 C7 111.34(12) . . . no
C1 C6 C8 112.08(13) . . . no
C1 C6 C9 105.52(12) . . . no
C7 C6 C8 109.99(12) . . . no
C8 C6 C9 108.49(12) . . . no
C7 C6 C9 109.26(13) . . . no
Fe1 C2 H2 125.00 . . . no
C3 C2 H2 126.00 . . . no
C1 C2 H2 126.00 . . . no
C4 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
Fe1 C3 H3 125.00 . . . no
C5 C4 H4 126.00 . . . no
Fe1 C4 H4 125.00 . . . no
C3 C4 H4 126.00 . . . no
C4 C5 H5 126.00 . . . no
Fe1 C5 H5 125.00 . . . no
C1 C5 H5 125.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
H8B C8 H8C 110.00 . . . no
C6 C8 H8C 109.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9C 109.00 . . . no
C6 C9 H9A 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
Fe2 C10 C11 68.97(11) . . . yes
Fe2 C10 C13 135.48(16) . . . yes
Fe2 C10 C11 68.97(11) . . 8_565 yes
C11 C10 C13 126.19(10) . . . no
C11 C10 C11 106.67(17) . . 8_565 no
C11 C10 C13 126.19(10) 8_565 . . no
Fe2 C11 C10 71.44(11) . . . yes
Fe2 C11 C12 69.17(11) . . . yes
C10 C11 C12 108.76(17) . . . no
Fe2 C12 C11 70.86(11) . . . yes
Fe2 C12 C12 69.98(11) . . 8_565 yes
C11 C12 C12 107.90(17) . . 8_565 no
C10 C13 C14 111.49(13) . . . no
C10 C13 C15 105.95(19) . . . no
C10 C13 C14 111.49(13) . . 8_565 no
C14 C13 C15 108.75(14) . . . no
C14 C13 C14 110.26(18) . . 8_565 no
C14 C13 C15 108.75(14) 8_565 . . no
Fe2 C11 H11 125.00 . . . no
C10 C11 H11 126.00 . . . no
C12 C11 H11 126.00 . . . no
Fe2 C12 H12 125.00 . . . no
C11 C12 H12 126.00 . . . no
C12 C12 H12 126.00 8_565 . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 110.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 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
P3 Fe1 P1 P2 37.93(2) . . . . no
P4 Fe1 P1 P2 91.09(2) . . . . no
P5 Fe1 P1 P2 128.89(2) . . . . no
C1 Fe1 P1 P2 -149.17(4) . . . . no
C2 Fe1 P1 P2 -159.61(9) . . . . no
C3 Fe1 P1 P2 -65.21(10) . . . . no
C4 Fe1 P1 P2 -75.49(5) . . . . no
C5 Fe1 P1 P2 -112.41(4) . . . . no
P2 Fe1 P1 P5 -128.89(2) . . . . no
P3 Fe1 P1 P5 -90.96(2) . . . . no
P4 Fe1 P1 P5 -37.80(2) . . . . no
C1 Fe1 P1 P5 81.94(4) . . . . no
C2 Fe1 P1 P5 71.51(9) . . . . no
C3 Fe1 P1 P5 165.91(10) . . . . no
C4 Fe1 P1 P5 155.63(5) . . . . no
C5 Fe1 P1 P5 118.70(4) . . . . no
P5 Fe1 C2 C1 71.46(8) . . . . no
C3 Fe1 C2 C1 -119.12(12) . . . . no
C4 Fe1 C2 C1 -81.21(9) . . . . no
C5 Fe1 C2 C1 -37.65(8) . . . . no
P1 Fe1 C2 C3 134.26(10) . . . . no
P2 Fe1 C2 C3 -9.38(15) . . . . no
P3 Fe1 P2 P1 -129.79(2) . . . . no
P4 Fe1 P2 P1 -91.58(2) . . . . no
P5 Fe1 P2 P1 -38.58(2) . . . . no
C1 Fe1 P2 P1 70.79(8) . . . . no
C2 Fe1 P2 P1 159.58(9) . . . . no
C3 Fe1 P2 P1 153.08(5) . . . . no
C4 Fe1 P2 P1 116.96(5) . . . . no
C5 Fe1 P2 P1 80.39(5) . . . . no
P1 Fe1 P2 P3 129.79(2) . . . . no
P4 Fe1 P2 P3 38.21(2) . . . . no
P5 Fe1 P2 P3 91.21(2) . . . . no
C1 Fe1 P2 P3 -159.42(8) . . . . no
C2 Fe1 P2 P3 -70.63(9) . . . . no
C3 Fe1 P2 P3 -77.13(5) . . . . no
C4 Fe1 P2 P3 -113.25(5) . . . . no
C5 Fe1 P2 P3 -149.82(5) . . . . no
C5 Fe1 C3 C2 -80.51(9) . . . . no
P1 Fe1 C3 C4 -14.80(16) . . . . no
P2 Fe1 C3 C4 -66.42(10) . . . . no
P1 Fe1 P3 P2 -37.95(2) . . . . no
P4 Fe1 P3 P2 -129.39(2) . . . . no
P5 Fe1 P3 P2 -91.18(2) . . . . no
C1 Fe1 P3 P2 156.82(9) . . . . no
C2 Fe1 P3 P2 150.98(5) . . . . no
C3 Fe1 P3 P2 115.28(5) . . . . no
C4 Fe1 P3 P2 77.98(5) . . . . no
C5 Fe1 P3 P2 66.98(9) . . . . no
P1 Fe1 P3 P4 91.45(2) . . . . no
P2 Fe1 P3 P4 129.39(2) . . . . no
P5 Fe1 P3 P4 38.22(2) . . . . no
C1 Fe1 P3 P4 -73.78(9) . . . . no
C2 Fe1 P3 P4 -79.63(5) . . . . no
C3 Fe1 P3 P4 -115.33(5) . . . . no
C4 Fe1 P3 P4 -152.63(5) . . . . no
C5 Fe1 P3 P4 -163.62(9) . . . . no
C5 Fe1 C4 C3 -118.40(13) . . . . no
P1 Fe1 C4 C5 -68.98(9) . . . . no
P2 Fe1 C4 C5 -119.77(8) . . . . no
P1 Fe1 P4 P3 -91.31(2) . . . . no
P2 Fe1 P4 P3 -38.18(2) . . . . no
P5 Fe1 P4 P3 -129.24(2) . . . . no
C1 Fe1 P4 P3 151.52(5) . . . . no
C2 Fe1 P4 P3 115.23(5) . . . . no
C3 Fe1 P4 P3 77.11(5) . . . . no
C4 Fe1 P4 P3 62.61(10) . . . . no
C5 Fe1 P4 P3 159.95(10) . . . . no
P1 Fe1 P4 P5 37.93(2) . . . . no
P2 Fe1 P4 P5 91.06(2) . . . . no
P3 Fe1 P4 P5 129.24(2) . . . . no
C1 Fe1 P4 P5 -79.24(5) . . . . no
C2 Fe1 P4 P5 -115.52(5) . . . . no
C3 Fe1 P4 P5 -153.64(5) . . . . no
C4 Fe1 P4 P5 -168.14(10) . . . . no
C5 Fe1 P4 P5 -70.81(10) . . . . no
C4 Fe1 C5 C1 119.34(13) . . . . no
P1 Fe1 C5 C4 120.49(9) . . . . no
P2 Fe1 C5 C4 68.17(9) . . . . no
P2 Fe1 P5 P1 38.52(2) . . . . no
P3 Fe1 P5 P1 91.61(2) . . . . no
P4 Fe1 P5 P1 129.91(2) . . . . no
C1 Fe1 P5 P1 -113.08(4) . . . . no
C2 Fe1 P5 P1 -150.72(5) . . . . no
C3 Fe1 P5 P1 -165.72(10) . . . . no
C4 Fe1 P5 P1 -63.74(12) . . . . no
C5 Fe1 P5 P1 -76.21(5) . . . . no
P1 Fe1 P5 P4 -129.91(2) . . . . no
P2 Fe1 P5 P4 -91.39(2) . . . . no
P3 Fe1 P5 P4 -38.30(2) . . . . no
C1 Fe1 P5 P4 117.02(4) . . . . no
C2 Fe1 P5 P4 79.37(5) . . . . no
C3 Fe1 P5 P4 64.37(10) . . . . no
C4 Fe1 P5 P4 166.36(11) . . . . no
C5 Fe1 P5 P4 153.88(5) . . . . no
P1 Fe1 C1 C2 -172.33(8) . . . . no
P2 Fe1 C1 C2 132.65(9) . . . . no
P3 Fe1 C1 C2 -8.38(14) . . . . no
P4 Fe1 C1 C2 -67.02(9) . . . . no
P5 Fe1 C1 C2 -119.27(8) . . . . no
C3 Fe1 C1 C2 37.57(9) . . . . no
C4 Fe1 C1 C2 81.14(10) . . . . no
C5 Fe1 C1 C2 118.52(12) . . . . no
P1 Fe1 C1 C5 69.15(8) . . . . no
P2 Fe1 C1 C5 14.13(13) . . . . no
P3 Fe1 C1 C5 -126.90(9) . . . . no
P4 Fe1 C1 C5 174.47(7) . . . . no
P5 Fe1 C1 C5 122.21(8) . . . . no
C2 Fe1 C1 C5 -118.52(12) . . . . no
C3 Fe1 C1 C5 -80.95(9) . . . . no
C4 Fe1 C1 C5 -37.38(9) . . . . no
P1 Fe1 C1 C6 -51.07(15) . . . . no
P2 Fe1 C1 C6 -106.09(14) . . . . no
P3 Fe1 C1 C6 112.89(14) . . . . no
P4 Fe1 C1 C6 54.25(15) . . . . no
P5 Fe1 C1 C6 1.99(15) . . . . no
C2 Fe1 C1 C6 121.26(18) . . . . no
C3 Fe1 C1 C6 158.84(16) . . . . no
C4 Fe1 C1 C6 -157.60(16) . . . . no
C5 Fe1 C1 C6 -120.22(18) . . . . no
C2 Fe1 C4 C3 -37.95(9) . . . . no
C1 Fe1 C2 C3 119.12(12) . . . . no
C4 Fe1 C2 C3 37.90(9) . . . . no
C5 Fe1 C2 C3 81.47(9) . . . . no
P3 Fe1 C4 C5 -171.27(8) . . . . no
P4 Fe1 C4 C5 139.55(9) . . . . no
P5 Fe1 C4 C5 -17.65(17) . . . . no
C1 Fe1 C4 C5 37.15(9) . . . . no
C2 Fe1 C4 C5 80.45(10) . . . . no
C3 Fe1 C4 C5 118.40(13) . . . . no
P4 Fe1 C3 C2 72.60(9) . . . . no
P5 Fe1 C3 C2 21.55(15) . . . . no
C1 Fe1 C3 C2 -37.29(9) . . . . no
P1 Fe1 C5 C1 -120.17(8) . . . . no
P2 Fe1 C5 C1 -172.49(7) . . . . no
P3 Fe1 C5 C1 135.55(8) . . . . no
P4 Fe1 C5 C1 -11.93(15) . . . . no
P5 Fe1 C5 C1 -68.86(9) . . . . no
C2 Fe1 C5 C1 37.72(9) . . . . no
P1 Fe1 C2 C1 15.15(15) . . . . no
P2 Fe1 C2 C1 -128.50(9) . . . . no
P3 Fe1 C2 C1 175.92(7) . . . . no
P4 Fe1 C2 C1 123.59(8) . . . . no
P3 Fe1 C5 C4 16.21(14) . . . . no
P4 Fe1 C5 C4 -131.27(10) . . . . no
P5 Fe1 C5 C4 171.80(8) . . . . no
C1 Fe1 C5 C4 -119.34(13) . . . . no
C2 Fe1 C5 C4 -81.62(10) . . . . no
C3 Fe1 C5 C4 -37.90(9) . . . . no
P3 Fe1 C2 C3 -64.97(9) . . . . no
P4 Fe1 C2 C3 -117.30(8) . . . . no
P5 Fe1 C2 C3 -169.43(8) . . . . no
C1 Fe1 C4 C3 -81.24(10) . . . . no
P3 Fe1 C3 C4 -117.73(9) . . . . no
P4 Fe1 C3 C4 -169.08(8) . . . . no
P5 Fe1 C3 C4 139.88(10) . . . . no
C1 Fe1 C3 C4 81.03(10) . . . . no
C2 Fe1 C3 C4 118.32(13) . . . . no
P1 Fe1 C3 C2 -133.13(10) . . . . no
P2 Fe1 C3 C2 175.26(7) . . . . no
P3 Fe1 C3 C2 123.95(8) . . . . no
C4 Fe1 C3 C2 -118.32(13) . . . . no
P1 Fe1 C4 C3 172.63(8) . . . . no
P2 Fe1 C4 C3 121.83(9) . . . . no
C5 Fe1 C3 C4 37.81(9) . . . . no
P4 Fe1 C4 C3 21.15(15) . . . . no
P5 Fe1 C4 C3 -136.05(11) . . . . no
P3 Fe1 C4 C3 70.33(9) . . . . no
C3 Fe1 C5 C1 81.45(9) . . . . no
P6 Fe2 P8 P7 38.58(2) . . . . no
P6 Fe2 P8 P7 -91.73(2) . . . 8_565 no
C12 Fe2 P6 P7 117.15(7) 8_565 . . . no
C10 Fe2 P8 P7 -114.85(2) . . . . no
C10 Fe2 C12 C11 -37.08(10) . . . . no
C10 Fe2 C11 C12 119.39(17) . . . . no
P6 Fe2 C11 C12 -64.97(13) 8_565 . . . no
C11 Fe2 P6 P7 81.54(6) 8_565 . . . no
P7 Fe2 P8 P7 -130.30(3) . . . 8_565 no
C11 Fe2 P8 P7 77.06(6) . . . 8_565 no
P7 Fe2 C11 C12 -117.80(12) 8_565 . . . no
C12 Fe2 C11 C10 -119.39(17) . . . . no
P6 Fe2 C11 C10 175.65(9) 8_565 . . . no
P7 Fe2 C11 C10 122.82(10) 8_565 . . . no
P6 Fe2 C12 C11 173.81(10) . . . . no
P7 Fe2 C12 C11 -138.53(11) . . . . no
P6 Fe2 C12 C11 122.63(11) 8_565 . . . no
P7 Fe2 C12 C11 72.15(12) 8_565 . . . no
P7 Fe2 P6 P6 129.37(3) . . . 8_565 no
C12 Fe2 P8 P7 -169.43(14) . . . . no
P6 Fe2 P8 P7 91.73(2) 8_565 . . . no
P7 Fe2 P8 P7 130.30(3) 8_565 . . . no
C11 Fe2 P8 P7 -77.06(6) 8_565 . . . no
C12 Fe2 P8 P7 -60.27(15) 8_565 . . . no
C10 Fe2 C12 C12 81.13(10) . . . 8_565 no
C11 Fe2 C12 C12 118.21(16) . . . 8_565 no
P7 Fe2 C10 C11 67.64(12) . . . 8_565 no
C12 Fe2 P8 P7 60.27(15) . . . 8_565 no
P6 Fe2 C10 C11 126.89(10) . . . . no
P7 Fe2 C10 C11 -173.86(9) . . . . no
P8 Fe2 C10 C11 -120.75(10) . . . . no
C12 Fe2 C10 C11 37.43(12) . . . . no
P6 Fe2 C10 C11 -8.39(18) 8_565 . . . no
C11 Fe2 P8 P7 -152.64(6) . . . . no
P7 Fe2 C10 C11 -67.64(12) 8_565 . . . no
C11 Fe2 C10 C11 118.50(17) 8_565 . . . no
C12 Fe2 C10 C11 81.07(13) 8_565 . . . no
P8 Fe2 C10 C13 0.00 . . . . no
C11 Fe2 C10 C13 120.75(10) . . . . no
C12 Fe2 C10 C13 158.18(8) . . . . no
P6 Fe2 C10 C11 8.39(18) . . . 8_565 no
P8 Fe2 C12 C12 141.91(13) . . . 8_565 no
C11 Fe2 C10 C11 -118.50(17) . . . 8_565 no
P8 Fe2 P6 P7 -38.31(2) . . . . no
C10 Fe2 P6 P7 75.80(12) . . . . no
C11 Fe2 P6 P7 161.57(10) . . . . no
C12 Fe2 P6 P7 153.78(7) . . . . no
P6 Fe2 P6 P7 -129.37(3) 8_565 . . . no
P7 Fe2 P6 P7 -91.10(2) 8_565 . . . no
C12 Fe2 P7 P6 -60.38(12) . . . . no
P6 Fe2 P7 P6 38.24(2) 8_565 . . . no
P7 Fe2 P7 P6 91.47(2) 8_565 . . . no
P8 Fe2 P6 P6 91.06(2) . . . 8_565 no
C10 Fe2 P6 P6 -154.83(12) . . . 8_565 no
C11 Fe2 P6 P6 -69.06(10) . . . 8_565 no
C12 Fe2 P6 P6 -76.85(7) . . . 8_565 no
C11 Fe2 P7 P8 73.24(13) . . . . no
C12 Fe2 P7 P8 170.73(12) . . . . no
P6 Fe2 C11 C10 -130.84(10) . . . . no
P7 Fe2 C11 C10 13.01(19) . . . . no
P8 Fe2 C11 C10 71.50(11) . . . . no
P8 Fe2 P7 P6 128.89(3) . . . . no
C10 Fe2 P7 P6 -148.74(6) . . . . no
C11 Fe2 P7 P6 -157.88(12) . . . . no
P8 Fe2 C12 C11 23.7(2) . . . . no
P7 Fe2 C10 C13 -53.11(3) . . . . no
C11 Fe2 C11 C10 -37.67(11) 8_565 . . . no
C11 Fe2 P7 P6 -112.36(5) 8_565 . . . no
C12 Fe2 P7 P6 -74.38(6) 8_565 . . . no
P6 Fe2 P7 P8 -128.89(3) . . . . no
C10 Fe2 P7 P8 82.38(6) . . . . no
P7 Fe2 C12 C12 -20.32(18) . . . 8_565 no
P6 Fe2 C10 C13 -112.37(11) . . . . no
P6 Fe2 P7 P8 -90.65(2) 8_565 . . . no
P7 Fe2 P7 P8 -37.41(2) 8_565 . . . no
C11 Fe2 P7 P8 118.76(5) 8_565 . . . no
C12 Fe2 P7 P8 156.73(6) 8_565 . . . no
C12 Fe2 C10 C11 -81.07(13) . . . 8_565 no
P6 Fe2 C12 C12 -67.98(11) . . . 8_565 no
C12 Fe2 C11 C10 -81.36(12) 8_565 . . . no
P8 Fe2 C11 C12 -169.11(11) . . . . no
C12 Fe2 C12 C11 -118.21(16) 8_565 . . . no
P7 Fe2 C11 C12 132.40(13) . . . . no
C11 Fe2 C12 C11 -80.25(12) 8_565 . . . no
C12 Fe2 C11 C12 38.03(13) 8_565 . . . no
P6 Fe2 C11 C12 -11.46(18) . . . . no
C11 Fe2 C11 C12 81.72(13) 8_565 . . . no
P5 P1 P2 Fe1 46.98(2) . . . . no
Fe1 P1 P2 P3 -46.43(2) . . . . no
P2 P1 P5 P4 -0.67(3) . . . . no
Fe1 P1 P5 P4 46.36(2) . . . . no
P2 P1 P5 Fe1 -47.04(2) . . . . no
P5 P1 P2 P3 0.55(3) . . . . no
Fe1 P2 P3 P4 -46.53(2) . . . . no
P1 P2 P3 P4 -0.22(3) . . . . no
P1 P2 P3 Fe1 46.30(2) . . . . no
P2 P3 P4 P5 -0.19(3) . . . . no
Fe1 P3 P4 P5 -46.73(2) . . . . no
P2 P3 P4 Fe1 46.53(2) . . . . no
P3 P4 P5 P1 0.54(3) . . . . no
P3 P4 P5 Fe1 46.77(2) . . . . no
Fe1 P4 P5 P1 -46.24(2) . . . . no
Fe2 P6 P7 P8 47.38(2) . . . . no
P6 P6 P7 Fe2 -46.60(2) 8_565 . . . no
P7 P6 P6 Fe2 46.58(2) . . 8_565 . no
P7 P6 P6 P7 0.02(8) . . 8_565 8_565 no
P6 P6 P7 P8 0.78(4) 8_565 . . . no
P6 P7 P8 Fe2 -47.05(2) . . . . no
P6 P7 P8 P7 -1.27(4) . . . 8_565 no
Fe2 P7 P8 P7 45.78(2) . . . 8_565 no
C6 C1 C2 Fe1 -131.26(14) . . . . no
C6 C1 C5 C4 -169.01(14) . . . . no
Fe1 C1 C6 C7 -65.61(18) . . . . no
Fe1 C1 C2 C3 -59.80(11) . . . . no
C5 C1 C2 C3 -0.99(17) . . . . no
C5 C1 C2 Fe1 58.81(10) . . . . no
Fe1 C1 C6 C8 58.06(18) . . . . no
C5 C1 C6 C8 -37.5(2) . . . . no
C5 C1 C6 C9 80.36(18) . . . . no
C2 C1 C6 C7 30.7(2) . . . . no
C2 C1 C5 C4 1.02(17) . . . . no
C6 C1 C5 Fe1 131.20(14) . . . . no
C5 C1 C6 C7 -161.22(14) . . . . no
C2 C1 C6 C8 154.39(15) . . . . no
C2 C1 C6 C9 -87.71(17) . . . . no
C2 C1 C5 Fe1 -58.76(10) . . . . no
C6 C1 C2 C3 168.94(14) . . . . no
Fe1 C1 C5 C4 59.79(11) . . . . no
Fe1 C1 C6 C9 175.96(12) . . . . no
Fe1 C2 C3 C4 -60.41(11) . . . . no
C1 C2 C3 C4 0.59(18) . . . . no
C1 C2 C3 Fe1 61.00(11) . . . . no
C2 C3 C4 C5 0.05(18) . . . . no
Fe1 C3 C4 C5 -60.59(11) . . . . no
C2 C3 C4 Fe1 60.64(11) . . . . no
C3 C4 C5 C1 -0.68(18) . . . . no
Fe1 C4 C5 C1 -60.92(11) . . . . no
C3 C4 C5 Fe1 60.25(11) . . . . no
Fe2 C10 C13 C14 61.86(14) . . . . no
Fe2 C10 C13 C15 180.00 . . . . no
Fe2 C10 C11 C12 -59.33(13) . . . . no
C13 C10 C11 Fe2 -131.7(2) . . . . no
C13 C10 C11 C12 168.98(19) . . . . no
C11 C10 C11 Fe2 58.90(13) 8_565 . . . no
C11 C10 C11 C12 -0.4(2) 8_565 . . . no
C11 C10 C13 C15 -83.7(2) . . . . no
C11 C10 C13 C14 34.5(3) . . . 8_565 no
C11 C10 C13 C14 158.16(19) . . . . no
C11 C10 C11 Fe2 -58.90(13) . . 8_565 . no
C11 C10 C13 C14 -34.5(3) 8_565 . . . no
C10 C11 C12 C12 0.3(2) . . . 8_565 no
C10 C11 C12 Fe2 60.74(14) . . . . no
Fe2 C11 C12 C12 -60.47(13) . . . 8_565 no
C11 C12 C12 Fe2 61.03(13) . . 8_565 . no
C11 C12 C12 C11 0.0(2) . . 8_565 8_565 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 H8C 3.5100 . . no
Fe2 H14C 3.5300 . 8_565 no
Fe2 H14C 3.5300 . . no
P1 P4 3.4283(6) . . no
P1 C5 3.2925(16) . . no
P1 P3 3.4290(6) . . no
P1 P4 3.7743(5) . 6_455 no
P2 P4 3.4247(6) . . no
P2 P5 3.4178(6) . . no
P2 C4 3.2305(17) . . no
P2 C5 3.6757(15) . . no
P2 C3 3.6924(17) . . no
P3 C3 3.2485(17) . . no
P3 P1 3.4290(6) . . no
P3 P5 3.4213(6) . . no
P3 C4 3.6546(16) . . no
P4 P2 3.4247(6) . . no
P4 C2 3.3290(15) . . no
P4 C3 3.6940(17) . . no
P4 P1 3.7743(5) . 6_555 no
P4 P1 3.4283(6) . . no
P5 C8 3.6331(18) . . no
P5 C1 3.3770(15) . . no
P5 P3 3.4213(6) . . no
P5 P2 3.4178(6) . . no
P6 C11 3.6896(17) . 8_565 no
P6 C12 3.628(2) . . no
P6 C12 3.1887(19) . 8_565 no
P6 P8 3.4170(7) . . no
P6 P7 3.4199(6) . 8_565 no
P7 C12 3.6899(19) . 8_565 no
P7 C11 3.3265(18) . 8_565 no
P7 P7 3.4143(6) . 8_565 no
P7 P6 3.4199(6) . 8_565 no
P8 C10 3.441(2) . . no
P8 P6 3.4170(7) . . no
P8 P6 3.4170(7) . 8_565 no
P1 H5 3.1000 . 6_555 no
P2 H4 3.1700 . . no
P2 H9B 3.1600 . 2_564 no
P3 H3 3.1900 . . no
P5 H8B 3.0400 . 6_555 no
P5 H5 3.0900 . 6_555 no
P5 H8C 2.8300 . . no
P5 H7B 2.9400 . . no
P6 H12 3.1100 . 8_565 no
P7 H4 3.0300 . 5_666 no
P8 H9A 3.0900 . 8_665 no
P8 H14C 2.9600 . 8_565 no
P8 H9A 3.0900 . 1_655 no
P8 H14C 2.9600 . . no
C1 C4 2.317(2) . . no
C1 P5 3.3770(15) . . no
C1 C3 2.318(2) . . no
C2 P4 3.3290(15) . . no
C2 C4 2.297(2) . . no
C2 C5 2.290(2) . . no
C2 C6 2.632(2) . . no
C3 C5 2.294(2) . . no
C3 P2 3.6924(17) . . no
C3 C1 2.318(2) . . no
C3 P4 3.6940(17) . . no
C3 P3 3.2485(17) . . no
C4 C1 2.317(2) . . no
C4 C9 3.525(2) . 5_566 no
C4 P2 3.2305(17) . . no
C4 P3 3.6546(16) . . no
C4 C2 2.297(2) . . no
C5 C3 2.294(2) . . no
C5 C2 2.290(2) . . no
C5 C6 2.621(2) . . no
C5 P2 3.6757(15) . . no
C5 P1 3.2925(16) . . no
C7 C12 3.367(3) . 8_565 no
C8 P5 3.6331(18) . . no
C9 C4 3.525(2) . 5_566 no
C10 C12 2.315(3) . . no
C10 P8 3.441(2) . . no
C10 C12 2.315(3) . 8_565 no
C11 P7 3.3265(18) . 8_565 no
C11 C13 2.621(3) . . no
C11 C11 2.290(3) . 8_565 no
C11 P6 3.6896(17) . 8_565 no
C11 C12 2.294(3) . 8_565 no
C12 P6 3.628(2) . . no
C12 P7 3.6899(19) . 8_565 no
C12 C10 2.315(3) . . no
C12 C11 2.294(3) . 8_565 no
C12 C7 3.367(3) . 8_565 no
C12 P6 3.1887(19) . 8_565 no
C1 H5 2.1100 . . no
C1 H2 2.1100 . . no
C2 H7C 2.7800 . . no
C2 H9B 3.0900 . . no
C2 H7B 3.0900 . . no
C2 H3 2.1100 . . no
C3 H2 2.1100 . . no
C3 H4 2.1000 . . no
C4 H5 2.1000 . . no
C4 H9C 3.0600 . 5_566 no
C4 H3 2.1000 . . no
C5 H9C 2.9800 . . no
C5 H8B 2.8000 . . no
C5 H4 2.1000 . . no
C7 H2 2.8300 . . no
C8 H5 2.8800 . . no
C10 H11 2.1100 . 8_565 no
C10 H11 2.1100 . . no
C11 H12 2.1100 . . no
C11 H7B 3.0800 . 8_565 no
C11 H15B 3.0400 . . no
C11 H15B 3.0400 . . no
C11 H14B 2.7700 . 8_565 no
C12 H11 2.1000 . . no
C12 H12 2.1000 . 8_565 no
C14 H11 2.8500 . 8_565 no
H2 C7 2.8300 . . no
H2 H7C 2.3500 . . no
H4 P7 3.0300 . 5_666 no
H5 C8 2.8800 . . no
H5 P5 3.0900 . 6_455 no
H5 H8B 2.3700 . . no
H5 P1 3.1000 . 6_455 no
H7A H8A 2.4400 . . no
H7A H9A 2.5300 . . no
H7B P5 2.9400 . . no
H7B C2 3.0900 . . no
H7B H8C 2.5900 . . no
H7B C11 3.0800 . 8_565 no
H7C H9B 2.4700 . . no
H7C C2 2.7800 . . no
H7C H2 2.3500 . . no
H8A H7A 2.4400 . . no
H8A H8A 2.4300 . 8_565 no
H8A H9A 2.5100 . . no
H8B H5 2.3700 . . no
H8B C5 2.8000 . . no
H8B P5 3.0400 . 6_455 no
H8B H9C 2.4500 . . no
H8C Fe1 3.5100 . . no
H8C H7B 2.5900 . . no
H8C P5 2.8300 . . no
H9A H7A 2.5300 . . no
H9A P8 3.0900 . 1_455 no
H9A P8 3.0900 . 8_465 no
H9A H8A 2.5100 . . no
H9B C2 3.0900 . . no
H9B P2 3.1600 . 2_565 no
H9B H7C 2.4700 . . no
H9C C4 3.0600 . 5_566 no
H9C H8B 2.4500 . . no
H9C C5 2.9800 . . no
H11 C14 2.8500 . 8_565 no
H11 H14B 2.3500 . 8_565 no
H14A H15A 2.5200 . . no
H14A H14A 2.4500 . 8_565 no
H14B H15C 2.4600 . . no
H14B C11 2.7700 . 8_565 no
H14B H11 2.3500 . 8_565 no
H14B H15C 2.4600 . . no
H14C Fe2 3.5300 . . no
H14C P8 2.9600 . . no
H14C H14C 2.5800 . 8_565 no
H15A H14A 2.5200 . . no
H15A H14A 2.5200 . 8_565 no
H15B C11 3.0400 . . no
H15B H14B 2.4600 . 8_565 no
H15C H14B 2.4600 . . no
H15C C11 3.0400 . 8_565 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 H8C P5 0.9600 2.8300 3.6331(18) 142.00 . yes


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012617'
#######################################################################
#
#                 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         'C13 H21 Fe P5'
_chemical_formula_structural     ?
_chemical_formula_sum            'C13 H21 Fe P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         388.00
_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'
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           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29

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

_cell_length_a                   18.7588(8)
_cell_length_b                   6.5778(3)
_cell_length_c                   14.1509(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1746.10(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    1522
_cell_measurement_theta_min      3.9097
_cell_measurement_theta_max      73.9098
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.2845
_exptl_crystal_size_mid          0.0702
_exptl_crystal_size_min          0.0643
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    11.129
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_meas_temp ?


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

# 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         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            3376
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.71
_diffrn_reflns_theta_max         74.07
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2274
# number of observed reflections (> n sig(I))
_reflns_number_gt                1847
_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    'PLATON (Spek, 1990)'
_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)+(0.0428P)²]         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 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(8)


_chemical_absolute_configuration ad

_refine_ls_number_reflns         2274
_refine_ls_number_parameters     249
_refine_ls_number_restraints     33
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.079

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

# 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 0.06785(4) 0.74856(13) 0.68910(10) 1.000 0.0207(2) . .
P1 P Uani 0.08619(14) 0.4214(3) 0.62560(15) 0.890 0.0507(7) . .
P2 P Uani 0.17860(11) 0.5988(4) 0.64612(15) 0.890 0.0458(7) . .
P3 P Uani 0.15846(10) 0.8945(3) 0.59575(16) 0.890 0.0369(5) . .
P4 P Uani 0.05529(11) 0.8967(3) 0.53698(15) 0.890 0.0365(6) . .
P5 P Uani 0.01142(11) 0.6060(4) 0.55353(16) 0.890 0.0445(6) . .
C1 C Uani 0.0901(4) 0.7839(10) 0.8350(8) 0.890 0.0247(19) . .
C2 C Uani 0.0710(4) 0.9697(10) 0.7917(4) 0.890 0.0280(17) . .
C3 C Uani 0.0015(4) 0.9589(9) 0.7545(5) 0.890 0.0277(17) . .
C4 C Uani -0.0258(4) 0.7577(10) 0.7741(5) 0.890 0.0203(19) . .
C5 C Uani 0.0299(3) 0.6539(9) 0.8215(4) 0.890 0.0200(17) . .
C6 C Uani 0.1537(4) 0.7474(18) 0.8968(6) 0.890 0.031(2) . .
C7 C Uani 0.1326(4) 0.8272(14) 0.9969(5) 0.890 0.039(3) . .
C8 C Uani 0.1713(4) 0.5206(12) 0.9050(6) 0.890 0.041(2) . .
C9 C Uani 0.2196(4) 0.8661(13) 0.8650(5) 0.890 0.042(3) . .
C10 C Uani -0.1021(4) 0.6893(10) 0.7654(5) 0.890 0.0283(19) . .
C11 C Uani -0.1375(5) 0.741(2) 0.8596(5) 0.890 0.036(2) . .
C12 C Uani -0.1084(4) 0.4578(11) 0.7513(5) 0.890 0.037(2) . .
C13 C Uani -0.1418(4) 0.7968(10) 0.6846(6) 0.890 0.039(2) . .
C19 C Uiso -0.099(2) 0.790(6) 0.757(3) 0.110 0.027(7) . .
C20 C Uiso -0.145(5) 0.740(14) 0.843(4) 0.110 0.027(7) . .
C21 C Uiso -0.105(3) 1.025(6) 0.746(3) 0.110 0.027(7) . .
C22 C Uiso -0.132(3) 0.697(7) 0.668(3) 0.110 0.027(7) . .
C23 C Uiso 0.157(2) 0.797(6) 0.899(3) 0.110 0.012(18) . .
C24 C Uiso 0.135(3) 0.729(7) 1.000(4) 0.110 0.025(14) . .
C25 C Uiso 0.227(3) 0.687(7) 0.874(5) 0.110 0.047(16) . .
C26 C Uiso 0.169(2) 1.027(5) 0.895(3) 0.110 0.020(9) . .
P8 P Uiso 0.1630(7) 0.6055(19) 0.5965(17) 0.110 0.029(3) . .
P9 P Uiso 0.0589(7) 0.602(2) 0.5382(17) 0.110 0.036(3) . .
P10 P Uiso 0.0158(9) 0.893(2) 0.5505(19) 0.110 0.042(4) . .
C14 C Uiso 0.031(2) 0.857(4) 0.817(3) 0.110 0.016(5) . .
C15 C Uiso -0.0219(19) 0.719(7) 0.789(6) 0.110 0.016(5) . .
C16 C Uiso 0.0092(18) 0.535(5) 0.763(3) 0.110 0.016(5) . .
C17 C Uiso 0.0810(17) 0.533(5) 0.799(3) 0.110 0.016(5) . .
C18 C Uiso 0.092(3) 0.732(7) 0.835(7) 0.110 0.016(5) . .
P7 P Uiso 0.1826(8) 0.905(2) 0.6434(19) 0.110 0.043(4) . .
P6 P Uiso 0.0889(8) 1.077(2) 0.6263(19) 0.110 0.052(4) . .
H12C H Uiso -0.09170 0.38920 0.80690 0.890 0.0560 calc .
H12B H Uiso -0.15730 0.42250 0.74000 0.890 0.0560 calc .
H13C H Uiso -0.11810 0.76910 0.62590 0.890 0.0590 calc .
H13A H Uiso -0.14200 0.94070 0.69590 0.890 0.0590 calc .
H13B H Uiso -0.18990 0.74770 0.68160 0.890 0.0590 calc .
H8C H Uiso 0.17770 0.46440 0.84300 0.890 0.0620 calc .
H9A H Uiso 0.23280 0.82420 0.80250 0.890 0.0640 calc .
H9B H Uiso 0.25820 0.83970 0.90770 0.890 0.0640 calc .
H9C H Uiso 0.20900 1.00890 0.86500 0.890 0.0640 calc .
H11A H Uiso -0.11390 0.66910 0.90970 0.890 0.0540 calc .
H11B H Uiso -0.18680 0.70180 0.85770 0.890 0.0540 calc .
H11C H Uiso -0.13410 0.88470 0.87080 0.890 0.0540 calc .
H12A H Uiso -0.07990 0.41740 0.69810 0.890 0.0560 calc .
H2 H Uiso 0.10030 1.08350 0.78830 0.890 0.0340 calc .
H3 H Uiso -0.02250 1.06240 0.72290 0.890 0.0330 calc .
H5 H Uiso 0.02760 0.51920 0.84110 0.890 0.0240 calc .
H7A H Uiso 0.12520 0.97150 0.99430 0.890 0.0590 calc .
H7B H Uiso 0.17010 0.79730 1.04090 0.890 0.0590 calc .
H7C H Uiso 0.08950 0.76180 1.01710 0.890 0.0590 calc .
H8A H Uiso 0.13280 0.45170 0.93630 0.890 0.0620 calc .
H8B H Uiso 0.21430 0.50380 0.94080 0.890 0.0620 calc .
H14 H Uiso 0.02750 0.99790 0.82340 0.110 0.0190 calc .
H16 H Uiso -0.01250 0.43140 0.72820 0.110 0.0190 calc .
H17 H Uiso 0.11290 0.42520 0.79900 0.110 0.0190 calc .
H20A H Uiso -0.18670 0.66540 0.82330 0.110 0.0400 calc .
H20B H Uiso -0.16000 0.86370 0.87350 0.110 0.0400 calc .
H20C H Uiso -0.11840 0.65900 0.88690 0.110 0.0400 calc .
H21A H Uiso -0.15300 1.06030 0.72870 0.110 0.0400 calc .
H21B H Uiso -0.07290 1.06950 0.69730 0.110 0.0400 calc .
H21C H Uiso -0.09290 1.08940 0.80450 0.110 0.0400 calc .
H22A H Uiso -0.11670 0.55910 0.66140 0.110 0.0400 calc .
H22B H Uiso -0.11760 0.77420 0.61360 0.110 0.0400 calc .
H22C H Uiso -0.18330 0.70090 0.67290 0.110 0.0400 calc .
H24A H Uiso 0.16820 0.78240 1.04520 0.110 0.0380 calc .
H24B H Uiso 0.13520 0.58290 1.00330 0.110 0.0380 calc .
H24C H Uiso 0.08800 0.77840 1.01380 0.110 0.0380 calc .
H25A H Uiso 0.22760 0.65720 0.80760 0.110 0.0700 calc .
H25B H Uiso 0.22950 0.56220 0.90920 0.110 0.0700 calc .
H25C H Uiso 0.26650 0.77180 0.88990 0.110 0.0700 calc .
H26A H Uiso 0.21800 1.05620 0.91080 0.110 0.0300 calc .
H26B H Uiso 0.13840 1.09240 0.94000 0.110 0.0300 calc .
H26C H Uiso 0.15900 1.07620 0.83290 0.110 0.0300 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 P1 2.357(2) . . yes
Fe1 P2 2.378(2) . . yes
Fe1 P3 2.357(2) . . yes
Fe1 P4 2.375(2) . . yes
Fe1 P5 2.383(3) . . yes
Fe1 C1 2.119(11) . . yes
Fe1 C2 2.056(6) . . yes
Fe1 C3 2.078(7) . . yes
Fe1 C4 2.130(7) . . yes
Fe1 C5 2.099(6) . . yes
Fe1 P6 2.369(16) . . yes
Fe1 P7 2.472(16) . . yes
Fe1 P8 2.406(17) . . yes
Fe1 P9 2.35(2) . . yes
Fe1 P10 2.39(2) . . yes
Fe1 C14 2.07(4) . . yes
Fe1 C15 2.21(6) . . yes
Fe1 C16 2.07(4) . . yes
Fe1 C17 2.12(4) . . yes
Fe1 C18 2.12(10) . . yes
P1 P2 2.110(3) . . yes
P1 P5 2.117(3) . . yes
P2 P3 2.106(3) . . yes
P3 P4 2.107(3) . . yes
P4 P5 2.095(3) . . yes
P6 P10 2.12(3) . . yes
P6 P7 2.10(2) . . yes
P7 P8 2.11(2) . . yes
P8 P9 2.12(2) . . yes
P9 P10 2.085(19) . . yes
C1 C2 1.413(10) . . no
C1 C6 1.499(12) . . no
C1 C5 1.429(9) . . no
C2 C3 1.408(10) . . no
C3 C4 1.446(9) . . no
C4 C5 1.417(9) . . no
C4 C10 1.505(10) . . no
C6 C7 1.562(12) . . no
C6 C8 1.532(14) . . no
C6 C9 1.530(12) . . no
C10 C12 1.540(10) . . no
C10 C13 1.537(11) . . no
C10 C11 1.528(11) . . no
C14 C15 1.40(6) . . no
C14 C18 1.43(7) . . no
C15 C16 1.39(6) . . no
C15 C19 1.59(6) . . no
C16 C17 1.44(5) . . no
C17 C18 1.42(7) . . no
C18 C23 1.58(8) . . no
C19 C20 1.53(8) . . no
C19 C21 1.56(6) . . no
C19 C22 1.53(6) . . no
C23 C24 1.55(7) . . no
C23 C25 1.54(7) . . no
C23 C26 1.53(5) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9C 0.9600 . . no
C11 H11A 0.9600 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9600 . . no
C12 H12A 0.9600 . . no
C12 H12B 0.9600 . . no
C12 H12C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C13 H13C 0.9600 . . no
C14 H14 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C20 H20A 0.9600 . . no
C20 H20B 0.9600 . . no
C20 H20C 0.9600 . . no
C21 H21A 0.9600 . . no
C21 H21B 0.9600 . . no
C21 H21C 0.9600 . . no
C22 H22A 0.9600 . . no
C22 H22B 0.9600 . . no
C22 H22C 0.9700 . . no
C24 H24A 0.9600 . . no
C24 H24B 0.9600 . . no
C24 H24C 0.9600 . . no
C25 H25A 0.9600 . . no
C25 H25B 0.9600 . . no
C25 H25C 0.9500 . . no
C26 H26A 0.9700 . . no
C26 H26B 0.9600 . . no
C26 H26C 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 Fe1 P2 52.91(9) . . . yes
P1 Fe1 P3 93.03(9) . . . yes
P1 Fe1 P4 92.50(8) . . . yes
P1 Fe1 P5 53.04(9) . . . yes
P1 Fe1 C1 116.28(19) . . . yes
P1 Fe1 C2 155.6(2) . . . yes
P1 Fe1 C3 149.9(2) . . . yes
P1 Fe1 C4 111.19(19) . . . yes
P1 Fe1 C5 96.83(17) . . . yes
P2 Fe1 P3 52.80(8) . . . yes
P2 Fe1 P4 91.42(8) . . . yes
P2 Fe1 P5 91.10(9) . . . yes
P2 Fe1 C1 97.0(2) . . . yes
P2 Fe1 C2 116.7(2) . . . yes
P2 Fe1 C3 155.9(2) . . . yes
P2 Fe1 C4 151.2(2) . . . yes
P2 Fe1 C5 113.69(17) . . . yes
P3 Fe1 P4 52.87(8) . . . yes
P3 Fe1 P5 91.69(9) . . . yes
P3 Fe1 C1 111.1(2) . . . yes
P3 Fe1 C2 95.0(2) . . . yes
P3 Fe1 C3 114.22(19) . . . yes
P3 Fe1 C4 154.13(19) . . . yes
P3 Fe1 C5 149.97(17) . . . yes
P4 Fe1 P5 52.24(8) . . . yes
P4 Fe1 C1 149.06(19) . . . yes
P4 Fe1 C2 110.65(18) . . . yes
P4 Fe1 C3 94.1(2) . . . yes
P4 Fe1 C4 114.7(2) . . . yes
P4 Fe1 C5 153.81(17) . . . yes
P5 Fe1 C1 156.2(2) . . . yes
P5 Fe1 C2 149.3(2) . . . yes
P5 Fe1 C3 110.8(2) . . . yes
P5 Fe1 C4 95.7(2) . . . yes
P5 Fe1 C5 116.82(17) . . . yes
C1 Fe1 C2 39.5(3) . . . yes
C1 Fe1 C3 67.1(3) . . . yes
C1 Fe1 C4 67.0(3) . . . yes
C1 Fe1 C5 39.6(3) . . . yes
C2 Fe1 C3 39.8(3) . . . yes
C2 Fe1 C4 66.7(3) . . . yes
C2 Fe1 C5 65.8(2) . . . yes
C3 Fe1 C4 40.2(3) . . . yes
C3 Fe1 C5 66.2(2) . . . yes
C4 Fe1 C5 39.2(2) . . . yes
P6 Fe1 P7 51.5(5) . . . yes
P6 Fe1 P8 91.7(6) . . . yes
P6 Fe1 P9 92.6(7) . . . yes
P6 Fe1 P10 52.9(6) . . . yes
P6 Fe1 C14 94.0(10) . . . yes
P6 Fe1 C15 116.6(13) . . . yes
P6 Fe1 C16 153.9(10) . . . yes
P6 Fe1 C17 150.0(11) . . . yes
P6 Fe1 C18 112.2(14) . . . yes
P7 Fe1 P8 51.3(5) . . . yes
P7 Fe1 P9 89.7(7) . . . yes
P7 Fe1 P10 88.6(7) . . . yes
P7 Fe1 C14 112.2(11) . . . yes
P7 Fe1 C15 150.3(17) . . . yes
P7 Fe1 C16 151.4(11) . . . yes
P7 Fe1 C17 111.7(10) . . . yes
P7 Fe1 C18 95.2(16) . . . yes
P8 Fe1 P9 52.9(6) . . . yes
P8 Fe1 P10 90.7(7) . . . yes
P8 Fe1 C14 149.4(12) . . . yes
P8 Fe1 C15 151.7(12) . . . yes
P8 Fe1 C16 113.9(10) . . . yes
P8 Fe1 C17 93.0(11) . . . yes
P8 Fe1 C18 110.6(16) . . . yes
P9 Fe1 P10 52.2(6) . . . yes
P9 Fe1 C14 156.2(11) . . . yes
P9 Fe1 C15 119.5(17) . . . yes
P9 Fe1 C16 98.2(12) . . . yes
P9 Fe1 C17 113.6(11) . . . yes
P9 Fe1 C18 151.8(13) . . . yes
P10 Fe1 C14 116.5(11) . . . yes
P10 Fe1 C15 104.4(17) . . . yes
P10 Fe1 C16 117.9(11) . . . yes
P10 Fe1 C17 156.4(10) . . . yes
P10 Fe1 C18 155.4(14) . . . yes
C14 Fe1 C15 38.1(18) . . . yes
C14 Fe1 C16 67.3(13) . . . yes
C14 Fe1 C17 68.1(13) . . . yes
C14 Fe1 C18 40.0(18) . . . yes
C15 Fe1 C16 37.9(15) . . . yes
C15 Fe1 C17 63.9(17) . . . yes
C15 Fe1 C18 62(2) . . . yes
C16 Fe1 C17 40.2(13) . . . yes
C16 Fe1 C18 65.5(18) . . . yes
C17 Fe1 C18 39.2(16) . . . yes
Fe1 P1 P2 64.06(9) . . . yes
Fe1 P1 P5 64.11(9) . . . yes
P2 P1 P5 107.06(13) . . . yes
Fe1 P2 P1 63.03(8) . . . yes
Fe1 P2 P3 63.08(9) . . . yes
P1 P2 P3 108.48(12) . . . yes
Fe1 P3 P2 64.12(8) . . . yes
Fe1 P3 P4 63.99(8) . . . yes
P2 P3 P4 107.75(12) . . . yes
Fe1 P4 P3 63.14(8) . . . yes
Fe1 P4 P5 64.09(9) . . . yes
P3 P4 P5 108.09(12) . . . yes
Fe1 P5 P1 62.85(8) . . . yes
Fe1 P5 P4 63.66(9) . . . yes
P1 P5 P4 108.49(13) . . . yes
Fe1 P6 P10 64.0(7) . . . yes
P7 P6 P10 107.0(9) . . . yes
Fe1 P6 P7 66.8(6) . . . yes
P6 P7 P8 108.7(9) . . . yes
Fe1 P7 P6 61.7(6) . . . yes
Fe1 P7 P8 62.8(6) . . . yes
Fe1 P8 P7 66.0(7) . . . yes
P7 P8 P9 107.0(8) . . . yes
Fe1 P8 P9 62.2(7) . . . yes
Fe1 P9 P8 64.9(8) . . . yes
P8 P9 P10 108.3(9) . . . yes
Fe1 P9 P10 64.9(9) . . . yes
P6 P10 P9 108.4(10) . . . yes
Fe1 P10 P9 62.9(8) . . . yes
Fe1 P10 P6 63.1(8) . . . yes
Fe1 C1 C2 67.8(5) . . . yes
Fe1 C1 C5 69.4(5) . . . yes
C2 C1 C6 126.4(7) . . . no
Fe1 C1 C6 135.1(6) . . . yes
C2 C1 C5 105.0(7) . . . no
C5 C1 C6 127.7(7) . . . no
C1 C2 C3 110.7(6) . . . no
Fe1 C2 C1 72.6(5) . . . yes
Fe1 C2 C3 71.0(4) . . . yes
C2 C3 C4 107.6(6) . . . no
Fe1 C3 C2 69.2(4) . . . yes
Fe1 C3 C4 71.8(4) . . . yes
C5 C4 C10 126.6(6) . . . no
Fe1 C4 C3 68.0(4) . . . yes
Fe1 C4 C5 69.2(4) . . . yes
Fe1 C4 C10 136.9(5) . . . yes
C3 C4 C5 105.7(6) . . . no
C3 C4 C10 126.5(6) . . . no
Fe1 C5 C1 71.0(5) . . . yes
Fe1 C5 C4 71.6(4) . . . yes
C1 C5 C4 111.0(6) . . . no
C1 C6 C7 105.9(7) . . . no
C1 C6 C8 111.8(8) . . . no
C1 C6 C9 113.0(8) . . . no
C7 C6 C8 108.3(7) . . . no
C7 C6 C9 107.5(7) . . . no
C8 C6 C9 110.2(7) . . . no
C4 C10 C11 106.0(6) . . . no
C4 C10 C12 112.3(6) . . . no
C4 C10 C13 112.6(6) . . . no
C11 C10 C12 107.4(7) . . . no
C11 C10 C13 109.6(7) . . . no
C12 C10 C13 108.7(6) . . . no
Fe1 C14 C15 76(3) . . . yes
Fe1 C14 C18 72(4) . . . yes
C15 C14 C18 104(3) . . . no
Fe1 C15 C14 65(3) . . . yes
Fe1 C15 C16 66(3) . . . yes
Fe1 C15 C19 119(5) . . . yes
C14 C15 C16 110(3) . . . no
C14 C15 C19 122(4) . . . no
C16 C15 C19 124(5) . . . no
Fe1 C16 C15 77(3) . . . yes
Fe1 C16 C17 72(2) . . . yes
C15 C16 C17 108(3) . . . no
Fe1 C17 C16 68(2) . . . yes
Fe1 C17 C18 70(4) . . . yes
C16 C17 C18 105(3) . . . no
Fe1 C18 C14 68(4) . . . yes
Fe1 C18 C17 71(4) . . . yes
Fe1 C18 C23 135(5) . . . yes
C14 C18 C17 111(5) . . . no
C14 C18 C23 124(4) . . . no
C17 C18 C23 125(4) . . . no
C15 C19 C20 103(5) . . . no
C15 C19 C21 113(4) . . . no
C15 C19 C22 119(4) . . . no
C20 C19 C21 105(5) . . . no
C20 C19 C22 110(4) . . . no
C21 C19 C22 107(3) . . . no
C18 C23 C24 104(4) . . . no
C18 C23 C25 114(4) . . . no
C18 C23 C26 111(3) . . . no
C24 C23 C25 108(4) . . . no
C24 C23 C26 111(3) . . . no
C25 C23 C26 109(3) . . . no
Fe1 C2 H2 123.00 . . . no
C1 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
Fe1 C3 H3 124.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Fe1 C5 H5 124.00 . . . no
C1 C5 H5 125.00 . . . no
C4 C5 H5 124.00 . . . no
C6 C7 H7A 110.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
C6 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C6 C9 H9A 109.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 110.00 . . . no
C10 C11 H11C 110.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 110.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 109.00 . . . no
C10 C13 H13C 109.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
Fe1 C14 H14 117.00 . . . no
C15 C14 H14 128.00 . . . no
C18 C14 H14 128.00 . . . no
Fe1 C16 H16 117.00 . . . no
C15 C16 H16 126.00 . . . no
C17 C16 H16 126.00 . . . no
Fe1 C17 H17 126.00 . . . no
C16 C17 H17 128.00 . . . no
C18 C17 H17 128.00 . . . no
C19 C20 H20A 110.00 . . . no
C19 C20 H20B 110.00 . . . no
C19 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21B C21 H21C 110.00 . . . no
C19 C22 H22A 110.00 . . . no
C19 C22 H22B 110.00 . . . no
C19 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C23 C24 H24A 110.00 . . . no
C23 C24 H24B 109.00 . . . no
C23 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 110.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C25 H25A 109.00 . . . no
C23 C25 H25B 109.00 . . . no
C23 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 110.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 109.00 . . . no
C23 C26 H26C 110.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 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
P2 Fe1 P1 P5 -126.79(12) . . . . no
P3 Fe1 P1 P2 36.96(9) . . . . no
P3 Fe1 P1 P5 -89.83(10) . . . . no
P4 Fe1 P1 P2 89.90(10) . . . . no
P4 Fe1 P1 P5 -36.89(10) . . . . no
P5 Fe1 P1 P2 126.79(12) . . . . no
C1 Fe1 P1 P2 -78.3(2) . . . . no
C1 Fe1 P1 P5 154.9(2) . . . . no
C2 Fe1 P1 P2 -72.2(5) . . . . no
C2 Fe1 P1 P5 161.0(5) . . . . no
C3 Fe1 P1 P2 -167.6(4) . . . . no
C3 Fe1 P1 P5 65.6(4) . . . . no
C4 Fe1 P1 P2 -152.3(2) . . . . no
C4 Fe1 P1 P5 80.9(2) . . . . no
C5 Fe1 P1 P2 -114.62(18) . . . . no
C5 Fe1 P1 P5 118.59(18) . . . . no
P1 Fe1 P2 P3 131.08(12) . . . . no
P3 Fe1 P2 P1 -131.08(12) . . . . no
P4 Fe1 P2 P1 -92.05(10) . . . . no
P4 Fe1 P2 P3 39.03(9) . . . . no
P5 Fe1 P2 P1 -39.80(10) . . . . no
P5 Fe1 P2 P3 91.28(10) . . . . no
C1 Fe1 P2 P1 117.8(2) . . . . no
C1 Fe1 P2 P3 -111.2(2) . . . . no
C2 Fe1 P2 P1 153.9(2) . . . . no
C2 Fe1 P2 P3 -75.0(2) . . . . no
C3 Fe1 P2 P1 164.7(5) . . . . no
C3 Fe1 P2 P3 -64.2(5) . . . . no
C4 Fe1 P2 P1 64.2(4) . . . . no
C4 Fe1 P2 P3 -164.8(4) . . . . no
C5 Fe1 P2 P1 80.28(19) . . . . no
C5 Fe1 P2 P3 -148.64(19) . . . . no
P1 Fe1 P3 P2 -37.02(10) . . . . no
P1 Fe1 P3 P4 90.83(10) . . . . no
P2 Fe1 P3 P4 127.86(12) . . . . no
P4 Fe1 P3 P2 -127.86(12) . . . . no
P5 Fe1 P3 P2 -90.10(10) . . . . no
P5 Fe1 P3 P4 37.76(9) . . . . no
C1 Fe1 P3 P2 82.7(2) . . . . no
C1 Fe1 P3 P4 -149.5(2) . . . . no
C2 Fe1 P3 P2 119.9(2) . . . . no
C2 Fe1 P3 P4 -112.2(2) . . . . no
C3 Fe1 P3 P2 156.2(2) . . . . no
C3 Fe1 P3 P4 -75.9(2) . . . . no
C4 Fe1 P3 P2 163.1(5) . . . . no
C4 Fe1 P3 P4 -69.0(5) . . . . no
C5 Fe1 P3 P2 72.2(4) . . . . no
C5 Fe1 P3 P4 -159.9(3) . . . . no
P1 Fe1 P4 P3 -91.92(10) . . . . no
P1 Fe1 P4 P5 37.36(10) . . . . no
P2 Fe1 P4 P3 -38.99(9) . . . . no
P2 Fe1 P4 P5 90.29(10) . . . . no
P3 Fe1 P4 P5 129.27(11) . . . . no
P5 Fe1 P4 P3 -129.27(11) . . . . no
C1 Fe1 P4 P3 67.3(4) . . . . no
C1 Fe1 P4 P5 -163.5(4) . . . . no
C2 Fe1 P4 P3 80.3(2) . . . . no
C2 Fe1 P4 P5 -150.5(2) . . . . no
C3 Fe1 P4 P3 117.5(2) . . . . no
C3 Fe1 P4 P5 -113.2(2) . . . . no
C4 Fe1 P4 P3 153.4(2) . . . . no
C4 Fe1 P4 P5 -77.4(2) . . . . no
C5 Fe1 P4 P3 157.1(4) . . . . no
C5 Fe1 P4 P5 -73.7(4) . . . . no
P1 Fe1 P5 P4 -130.66(12) . . . . no
P2 Fe1 P5 P1 39.71(10) . . . . no
P2 Fe1 P5 P4 -90.95(10) . . . . no
P3 Fe1 P5 P1 92.53(10) . . . . no
P3 Fe1 P5 P4 -38.13(9) . . . . no
P4 Fe1 P5 P1 130.66(12) . . . . no
C1 Fe1 P5 P1 -70.6(5) . . . . no
C1 Fe1 P5 P4 158.8(5) . . . . no
C2 Fe1 P5 P1 -164.8(4) . . . . no
C2 Fe1 P5 P4 64.6(4) . . . . no
C3 Fe1 P5 P1 -150.7(2) . . . . no
C3 Fe1 P5 P4 78.6(2) . . . . no
C4 Fe1 P5 P1 -112.3(2) . . . . no
C4 Fe1 P5 P4 117.0(2) . . . . no
C5 Fe1 P5 P1 -77.7(2) . . . . no
C5 Fe1 P5 P4 151.67(19) . . . . no
P1 Fe1 C1 C2 176.0(4) . . . . no
P1 Fe1 C1 C5 -67.1(4) . . . . no
P1 Fe1 C1 C6 56.1(9) . . . . no
P2 Fe1 C1 C2 124.1(4) . . . . no
P2 Fe1 C1 C5 -119.1(3) . . . . no
P2 Fe1 C1 C6 4.2(9) . . . . no
P3 Fe1 C1 C2 71.3(4) . . . . no
P3 Fe1 C1 C5 -171.8(3) . . . . no
P3 Fe1 C1 C6 -48.6(9) . . . . no
P4 Fe1 C1 C2 19.3(7) . . . . no
P4 Fe1 C1 C5 136.2(4) . . . . no
P4 Fe1 C1 C6 -100.6(8) . . . . no
P5 Fe1 C1 C2 -126.8(5) . . . . no
P5 Fe1 C1 C5 -9.9(7) . . . . no
P5 Fe1 C1 C6 113.3(9) . . . . no
C2 Fe1 C1 C5 116.9(6) . . . . no
C2 Fe1 C1 C6 -119.9(10) . . . . no
C3 Fe1 C1 C2 -37.0(4) . . . . no
C3 Fe1 C1 C5 79.9(4) . . . . no
C3 Fe1 C1 C6 -156.9(9) . . . . no
C4 Fe1 C1 C2 -80.8(5) . . . . no
C4 Fe1 C1 C5 36.1(4) . . . . no
C4 Fe1 C1 C6 159.3(9) . . . . no
C5 Fe1 C1 C2 -116.9(6) . . . . no
C5 Fe1 C1 C6 123.2(10) . . . . no
P1 Fe1 C2 C1 -8.7(8) . . . . no
P1 Fe1 C2 C3 -128.7(5) . . . . no
P2 Fe1 C2 C1 -66.9(4) . . . . no
P2 Fe1 C2 C3 173.2(3) . . . . no
P3 Fe1 C2 C1 -117.5(4) . . . . no
P3 Fe1 C2 C3 122.6(4) . . . . no
P4 Fe1 C2 C1 -169.5(4) . . . . no
P4 Fe1 C2 C3 70.5(4) . . . . no
P5 Fe1 C2 C1 140.8(4) . . . . no
P5 Fe1 C2 C3 20.8(6) . . . . no
C1 Fe1 C2 C3 -120.0(6) . . . . no
C3 Fe1 C2 C1 120.0(6) . . . . no
C4 Fe1 C2 C1 81.5(5) . . . . no
C4 Fe1 C2 C3 -38.4(4) . . . . no
C5 Fe1 C2 C1 38.6(4) . . . . no
C5 Fe1 C2 C3 -81.4(4) . . . . no
P1 Fe1 C3 C2 140.1(4) . . . . no
P1 Fe1 C3 C4 22.4(7) . . . . no
P2 Fe1 C3 C2 -15.1(7) . . . . no
P2 Fe1 C3 C4 -132.8(5) . . . . no
P3 Fe1 C3 C2 -67.0(4) . . . . no
P3 Fe1 C3 C4 175.3(3) . . . . no
P4 Fe1 C3 C2 -117.8(3) . . . . no
P4 Fe1 C3 C4 124.5(4) . . . . no
P5 Fe1 C3 C2 -168.8(3) . . . . no
P5 Fe1 C3 C4 73.5(4) . . . . no
C1 Fe1 C3 C2 36.8(4) . . . . no
C1 Fe1 C3 C4 -80.9(4) . . . . no
C2 Fe1 C3 C4 -117.7(6) . . . . no
C4 Fe1 C3 C2 117.7(6) . . . . no
C5 Fe1 C3 C2 80.1(4) . . . . no
C5 Fe1 C3 C4 -37.6(4) . . . . no
P1 Fe1 C4 C3 -168.2(4) . . . . no
P1 Fe1 C4 C5 74.1(4) . . . . no
P1 Fe1 C4 C10 -47.7(7) . . . . no
P2 Fe1 C4 C3 141.5(4) . . . . no
P2 Fe1 C4 C5 23.7(6) . . . . no
P2 Fe1 C4 C10 -98.1(8) . . . . no
P3 Fe1 C4 C3 -9.8(7) . . . . no
P3 Fe1 C4 C5 -127.6(4) . . . . no
P3 Fe1 C4 C10 110.6(7) . . . . no
P4 Fe1 C4 C3 -64.9(4) . . . . no
P4 Fe1 C4 C5 177.4(3) . . . . no
P4 Fe1 C4 C10 55.6(7) . . . . no
P5 Fe1 C4 C3 -115.7(4) . . . . no
P5 Fe1 C4 C5 126.6(3) . . . . no
P5 Fe1 C4 C10 4.7(7) . . . . no
C1 Fe1 C4 C3 81.3(4) . . . . no
C1 Fe1 C4 C5 -36.5(4) . . . . no
C1 Fe1 C4 C10 -158.3(8) . . . . no
C2 Fe1 C4 C3 38.1(4) . . . . no
C2 Fe1 C4 C5 -79.6(4) . . . . no
C2 Fe1 C4 C10 158.6(8) . . . . no
C3 Fe1 C4 C5 -117.7(6) . . . . no
C3 Fe1 C4 C10 120.5(9) . . . . no
C5 Fe1 C4 C3 117.7(6) . . . . no
C5 Fe1 C4 C10 -121.8(8) . . . . no
P1 Fe1 C5 C1 123.7(4) . . . . no
P1 Fe1 C5 C4 -115.4(4) . . . . no
P2 Fe1 C5 C1 71.3(4) . . . . no
P2 Fe1 C5 C4 -167.8(3) . . . . no
P3 Fe1 C5 C1 15.4(6) . . . . no
P3 Fe1 C5 C4 136.3(4) . . . . no
P4 Fe1 C5 C1 -126.3(4) . . . . no
P4 Fe1 C5 C4 -5.4(6) . . . . no
P5 Fe1 C5 C1 175.5(3) . . . . no
P5 Fe1 C5 C4 -63.6(4) . . . . no
C1 Fe1 C5 C4 120.9(5) . . . . no
C2 Fe1 C5 C1 -38.5(4) . . . . no
C2 Fe1 C5 C4 82.4(4) . . . . no
C3 Fe1 C5 C1 -82.3(4) . . . . no
C3 Fe1 C5 C4 38.6(4) . . . . no
C4 Fe1 C5 C1 -120.9(5) . . . . no
Fe1 P1 P2 P3 -45.12(11) . . . . no
P5 P1 P2 Fe1 48.91(11) . . . . no
P5 P1 P2 P3 3.78(17) . . . . no
Fe1 P1 P5 P4 45.80(11) . . . . no
P2 P1 P5 Fe1 -48.88(10) . . . . no
P2 P1 P5 P4 -3.08(17) . . . . no
Fe1 P2 P3 P4 -48.16(10) . . . . no
P1 P2 P3 Fe1 45.10(11) . . . . no
P1 P2 P3 P4 -3.06(17) . . . . no
Fe1 P3 P4 P5 -47.10(10) . . . . no
P2 P3 P4 Fe1 48.23(10) . . . . no
P2 P3 P4 P5 1.13(17) . . . . no
Fe1 P4 P5 P1 -45.38(10) . . . . no
P3 P4 P5 Fe1 46.60(10) . . . . no
P3 P4 P5 P1 1.22(17) . . . . no
Fe1 C1 C2 C3 61.1(5) . . . . no
C5 C1 C2 Fe1 -59.9(6) . . . . no
C5 C1 C2 C3 1.2(9) . . . . no
C6 C1 C2 Fe1 130.5(9) . . . . no
C6 C1 C2 C3 -168.5(8) . . . . no
Fe1 C1 C5 C4 -60.7(5) . . . . no
C2 C1 C5 Fe1 58.8(6) . . . . no
C2 C1 C5 C4 -1.9(9) . . . . no
C6 C1 C5 Fe1 -131.7(10) . . . . no
C6 C1 C5 C4 167.6(8) . . . . no
Fe1 C1 C6 C7 175.1(6) . . . . no
Fe1 C1 C6 C8 -67.3(10) . . . . no
Fe1 C1 C6 C9 57.7(12) . . . . no
C2 C1 C6 C7 80.8(11) . . . . no
C2 C1 C6 C8 -161.5(8) . . . . no
C2 C1 C6 C9 -36.6(13) . . . . no
C5 C1 C6 C7 -86.6(11) . . . . no
C5 C1 C6 C8 31.1(12) . . . . no
C5 C1 C6 C9 156.1(9) . . . . no
Fe1 C2 C3 C4 62.0(5) . . . . no
C1 C2 C3 Fe1 -62.1(6) . . . . no
C1 C2 C3 C4 -0.2(8) . . . . no
Fe1 C3 C4 C5 59.3(5) . . . . no
Fe1 C3 C4 C10 -132.8(7) . . . . no
C2 C3 C4 Fe1 -60.3(5) . . . . no
C2 C3 C4 C5 -1.0(7) . . . . no
C2 C3 C4 C10 166.9(6) . . . . no
Fe1 C4 C5 C1 60.3(6) . . . . no
C3 C4 C5 Fe1 -58.5(5) . . . . no
C3 C4 C5 C1 1.8(8) . . . . no
C10 C4 C5 Fe1 133.7(7) . . . . no
C10 C4 C5 C1 -166.0(7) . . . . no
Fe1 C4 C10 C11 177.2(7) . . . . no
Fe1 C4 C10 C12 60.2(9) . . . . no
Fe1 C4 C10 C13 -62.9(9) . . . . no
C3 C4 C10 C11 -86.6(9) . . . . no
C3 C4 C10 C12 156.4(7) . . . . no
C3 C4 C10 C13 33.3(10) . . . . no
C5 C4 C10 C11 78.9(9) . . . . no
C5 C4 C10 C12 -38.2(9) . . . . no
C5 C4 C10 C13 -161.3(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 C25 3.99(6) . . no
Fe1 C26 3.93(4) . . no
Fe1 C22 3.78(6) . . no
Fe1 C19 3.29(4) . . no
Fe1 C21 3.80(5) . . no
Fe1 C23 3.42(4) . . no
Fe1 H12A 3.5300 . . no
Fe1 H8C 3.5300 . . no
Fe1 H9A 3.5200 . . no
Fe1 H14 2.6200 . . no
Fe1 H16 2.6300 . . no
Fe1 H17 2.7700 . . no
Fe1 H21B 3.3800 . . no
Fe1 H25A 3.4900 . . no
Fe1 H26C 3.4200 . . no
P1 P3 3.746(3) . 1_545 no
P1 P3 3.421(3) . . no
P1 P4 3.718(3) . 1_545 no
P1 P4 3.418(3) . . no
P1 C5 3.338(6) . . no
P2 C1 3.374(10) . . no
P2 P4 3.402(3) . . no
P2 P5 3.399(3) . . no
P2 C9 3.644(8) . . no
P3 P1 3.421(3) . . no
P3 P1 3.746(3) . 1_565 no
P3 P5 3.401(3) . . no
P3 C1 3.693(11) . . no
P3 C2 3.260(7) . . no
P4 C3 3.265(7) . . no
P4 P1 3.718(3) . 1_565 no
P4 P1 3.418(3) . . no
P4 P2 3.402(3) . . no
P4 C2 3.648(6) . . no
P5 P2 3.399(3) . . no
P5 P3 3.401(3) . . no
P5 C13 3.644(8) . . no
P5 C3 3.676(7) . . no
P5 C4 3.350(7) . . no
P6 P9 3.71(2) . 1_565 no
P6 C14 3.25(5) . . no
P6 P8 3.768(19) . 1_565 no
P6 P8 3.425(19) . . no
P6 P9 3.41(2) . . no
P7 C18 3.40(9) . . no
P7 P10 3.40(3) . . no
P7 C25 3.66(7) . . no
P7 C26 3.66(5) . . no
P7 P9 3.40(2) . . no
P8 C17 3.29(5) . . no
P8 P10 3.41(2) . . no
P8 P6 3.425(19) . . no
P8 P6 3.768(19) . 1_545 no
P9 P6 3.71(2) . 1_545 no
P9 C16 3.34(5) . . no
P9 P6 3.41(2) . . no
P9 P7 3.40(2) . . no
P10 P7 3.40(3) . . no
P10 C19 3.69(5) . . no
P10 P8 3.41(2) . . no
P10 C15 3.63(8) . . no
P10 C21 3.68(5) . . no
P10 C22 3.48(6) . . no
P1 H11A 3.1600 . 2_564 no
P2 H9A 2.8500 . . no
P2 H8C 2.9200 . . no
P3 H9B 3.1100 . 3_554 no
P3 H2 3.1900 . . no
P4 H3 3.2000 . . no
P4 H11C 3.1300 . 2_574 no
P5 H13C 2.8500 . . no
P5 H12A 2.9400 . . no
P5 H7C 3.1100 . 2_564 no
P5 H8A 3.2000 . 2_564 no
P6 H21B 3.2000 . . no
P6 H14 3.0600 . . no
P7 H26C 2.9400 . . no
P7 H25A 2.9600 . . no
P9 H20C 2.9600 . 2_564 no
P10 H21B 2.9000 . . no
P10 H24C 2.9600 . 2_574 no
P10 H22B 2.7700 . . no
C1 P3 3.693(11) . . no
C1 P2 3.374(10) . . no
C1 C3 2.321(11) . . no
C1 C4 2.345(11) . . no
C2 C5 2.256(9) . . no
C2 P4 3.648(6) . . no
C2 C6 2.599(11) . . no
C2 P3 3.260(7) . . no
C2 C4 2.303(10) . . no
C3 P5 3.676(7) . . no
C3 P4 3.265(7) . . no
C3 C10 2.635(10) . . no
C3 C1 2.321(11) . . no
C3 C5 2.282(9) . . no
C4 C2 2.303(10) . . no
C4 P5 3.350(7) . . no
C4 C1 2.345(11) . . no
C5 C3 2.282(9) . . no
C5 C2 2.256(9) . . no
C5 C10 2.611(9) . . no
C5 P1 3.338(6) . . no
C5 C6 2.628(10) . . no
C9 P2 3.644(8) . . no
C13 P5 3.644(8) . . no
C14 C17 2.34(4) . . no
C14 C23 2.66(5) . . no
C14 P6 3.25(5) . . no
C14 C19 2.62(5) . . no
C14 C16 2.29(4) . . no
C15 C18 2.24(7) . . no
C15 P10 3.63(8) . . no
C15 C17 2.29(5) . . no
C16 C19 2.63(5) . . no
C16 C14 2.29(4) . . no
C16 C18 2.27(7) . . no
C16 P9 3.34(5) . . no
C17 C14 2.34(4) . . no
C17 C15 2.29(5) . . no
C17 P8 3.29(5) . . no
C17 C23 2.66(5) . . no
C18 C15 2.24(7) . . no
C18 P7 3.40(9) . . no
C18 C16 2.27(7) . . no
C19 Fe1 3.29(4) . . no
C19 P10 3.69(5) . . no
C21 Fe1 3.80(5) . . no
C21 P10 3.68(5) . . no
C22 Fe1 3.78(6) . . no
C22 P10 3.48(6) . . no
C23 Fe1 3.42(4) . . no
C25 P7 3.66(7) . . no
C25 Fe1 3.99(6) . . no
C26 Fe1 3.93(4) . . no
C26 P7 3.66(5) . . no
C1 H2 2.0900 . . no
C1 H5 2.1000 . . no
C2 H7A 3.0400 . . no
C2 H9C 2.8000 . . no
C2 H3 2.1000 . . no
C3 H2 2.0800 . . no
C3 H13A 2.8200 . . no
C3 H11C 3.0700 . . no
C4 H5 2.0900 . . no
C4 H3 2.1300 . . no
C5 H12C 2.8800 . . no
C5 H8C 3.0600 . . no
C5 H11A 2.9700 . . no
C5 H7C 3.0700 . . no
C5 H8A 2.8500 . . no
C8 H5 2.8400 . . no
C9 H2 2.8700 . . no
C12 H3 3.0900 . 1_545 no
C12 H5 2.8800 . . no
C13 H3 2.8900 . . no
C14 H24C 3.0300 . . no
C14 H21B 2.9400 . . no
C14 H26C 2.8100 . . no
C14 H21C 2.7900 . . no
C14 H26B 3.0800 . . no
C15 H14 2.1100 . . no
C15 H16 2.0900 . . no
C16 H22A 2.7700 . . no
C16 H20C 3.0800 . . no
C16 H17 2.1400 . . no
C17 H24B 3.0800 . . no
C17 H25A 2.8700 . . no
C17 H16 2.1300 . . no
C18 H14 2.1300 . . no
C18 H17 2.1200 . . no
C20 H26A 3.0500 . 4_475 no
C21 H14 2.7200 . . no
C22 H24B 2.9700 . 2_564 no
C22 H16 2.9700 . . no
C24 H22A 2.9900 . 2_565 no
C25 H17 2.9500 . . no
C25 H20A 2.9200 . 4_565 no
C26 H14 2.8500 . . no
H2 H9C 2.3600 . . no
H2 C9 2.8700 . . no
H3 C12 3.0900 . 1_565 no
H3 C13 2.8900 . . no
H3 H12A 2.6000 . 1_565 no
H3 H13A 2.4100 . . no
H5 C8 2.8400 . . no
H5 H8A 2.4300 . . no
H5 H12C 2.4400 . . no
H5 C12 2.8800 . . no
H7A C2 3.0400 . . no
H7A H9C 2.4200 . . no
H7A H13C 2.5300 . 2_575 no
H7B H9B 2.5200 . . no
H7B H8B 2.5300 . . no
H7C H8A 2.4800 . . no
H7C C5 3.0700 . . no
H7C P5 3.1100 . 2_565 no
H8A P5 3.2000 . 2_565 no
H8A H7C 2.4800 . . no
H8A H5 2.4300 . . no
H8A C5 2.8500 . . no
H8B H7B 2.5300 . . no
H8B H9B 2.4000 . . no
H8B H11B 2.5800 . 4_565 no
H8C Fe1 3.5300 . . no
H8C P2 2.9200 . . no
H8C C5 3.0600 . . no
H9A Fe1 3.5200 . . no
H9A P2 2.8500 . . no
H9B H7B 2.5200 . . no
H9B H8B 2.4000 . . no
H9B P3 3.1100 . 3_555 no
H9C H7A 2.4200 . . no
H9C H2 2.3600 . . no
H9C C2 2.8000 . . no
H11A C5 2.9700 . . no
H11A H12C 2.3800 . . no
H11A P1 3.1600 . 2_565 no
H11B H12B 2.5400 . . no
H11B H13B 2.5100 . . no
H11B H8B 2.5800 . 4_465 no
H11C H13A 2.5100 . . no
H11C C3 3.0700 . . no
H11C P4 3.1300 . 2_575 no
H12A Fe1 3.5300 . . no
H12A P5 2.9400 . . no
H12A H3 2.6000 . 1_545 no
H12B H13B 2.3700 . . no
H12B H11B 2.5400 . . no
H12C H11A 2.3800 . . no
H12C H5 2.4400 . . no
H12C C5 2.8800 . . no
H13A C3 2.8200 . . no
H13A H3 2.4100 . . no
H13A H11C 2.5100 . . no
H13B H11B 2.5100 . . no
H13B H12B 2.3700 . . no
H13C P5 2.8500 . . no
H13C H7A 2.5300 . 2_574 no
H14 Fe1 2.6200 . . no
H14 P6 3.0600 . . no
H14 C21 2.7200 . . no
H14 C26 2.8500 . . no
H14 H21C 2.3500 . . no
H14 H26C 2.5200 . . no
H16 Fe1 2.6300 . . no
H16 C22 2.9700 . . no
H16 H22A 2.3300 . . no
H17 Fe1 2.7700 . . no
H17 C25 2.9500 . . no
H17 H26C 2.5000 . 1_545 no
H20A H22C 2.1400 . . no
H20A C25 2.9200 . 4_465 no
H20A H25B 2.4900 . 4_465 no
H20B H21A 2.4300 . . no
H20B H21C 2.1800 . . no
H20B H26A 2.4100 . 4_475 no
H20C C16 3.0800 . . no
H20C P9 2.9600 . 2_565 no
H21A H20B 2.4300 . . no
H21A H22B 2.5800 . . no
H21A H22C 2.5600 . . no
H21B Fe1 3.3800 . . no
H21B P6 3.2000 . . no
H21B P10 2.9000 . . no
H21B C14 2.9400 . . no
H21B H22B 2.4200 . . no
H21C C14 2.7900 . . no
H21C H14 2.3500 . . no
H21C H20B 2.1800 . . no
H22A C16 2.7700 . . no
H22A H16 2.3300 . . no
H22A C24 2.9900 . 2_564 no
H22A H24B 2.4500 . 2_564 no
H22B P10 2.7700 . . no
H22B H21A 2.5800 . . no
H22B H21B 2.4200 . . no
H22C H20A 2.1400 . . no
H22C H21A 2.5600 . . no
H24A H26B 2.5900 . . no
H24B C17 3.0800 . . no
H24B H25B 2.2200 . . no
H24B C22 2.9700 . 2_565 no
H24B H22A 2.4500 . 2_565 no
H24C C14 3.0300 . . no
H24C H26B 2.5000 . . no
H24C P10 2.9600 . 2_575 no
H25A Fe1 3.4900 . . no
H25A P7 2.9600 . . no
H25A C17 2.8700 . . no
H25B H24B 2.2200 . . no
H25B H20A 2.4900 . 4_565 no
H25C H26A 2.1000 . . no
H26A H25C 2.1000 . . no
H26A C20 3.0500 . 4_575 no
H26A H20B 2.4100 . 4_575 no
H26B C14 3.0800 . . no
H26B H24A 2.5900 . . no
H26B H24C 2.5000 . . no
H26C Fe1 3.4200 . . no
H26C P7 2.9400 . . no
H26C C14 2.8100 . . no
H26C H14 2.5200 . . no
H26C H17 2.5000 . 1_565 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)
#
C9 H9A P2 0.9600 2.8500 3.644(8) 141.00 . yes
C13 H13C P5 0.9600 2.8500 3.644(8) 141.00 . yes



#===END
_database_code_depnum_ccdc_archive 'CCDC 1012618'
#######################################################################
#
#                 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         'C17 H29 Fe P5'
_chemical_formula_structural     ?
_chemical_formula_sum            'C17 H29 Fe P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         444.10
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   9.0507(1)
_cell_length_b                   25.6020(3)
_cell_length_c                   10.1648(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.783(2)
_cell_angle_gamma                90
_cell_volume                     2120.87(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    18846
_cell_measurement_theta_min      3.4470
_cell_measurement_theta_max      29.9000
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.2881
_exptl_crystal_size_mid          0.2350
_exptl_crystal_size_min          0.1547
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.875
_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_crystal_density_meas_temp ?



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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            35725
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5783
# number of observed reflections (> n sig(I))
_reflns_number_gt                4883
_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    'PLATON (Spek, 1990)'
_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)+(0.0351P)²+0.0768P] 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         5783
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.050

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

# 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 0.38143(2) 0.13439(1) 0.95485(2) 1.000 0.0141(1) . .
P1 P Uani 0.41466(4) 0.19120(1) 0.78445(4) 1.000 0.0292(1) . .
P2 P Uani 0.44436(4) 0.11085(1) 0.75777(4) 1.000 0.0288(1) . .
P3 P Uani 0.59540(4) 0.07901(1) 0.96357(4) 1.000 0.0277(1) . .
P4 P Uani 0.66738(4) 0.14046(1) 1.11700(4) 1.000 0.0278(1) . .
P5 P Uani 0.54939(4) 0.20933(1) 1.00835(4) 1.000 0.0292(1) . .
C1 C Uani 0.13523(13) 0.15561(4) 0.90395(11) 1.000 0.0147(3) . .
C2 C Uani 0.14345(13) 0.10068(4) 0.87119(11) 1.000 0.0149(3) . .
C3 C Uani 0.25368(13) 0.07661(4) 1.00535(11) 1.000 0.0154(3) . .
C4 C Uani 0.31065(13) 0.11353(4) 1.12130(11) 1.000 0.0146(3) . .
C5 C Uani 0.24098(13) 0.16194(4) 1.05609(11) 1.000 0.0153(3) . .
C6 C Uani 0.01852(13) 0.20074(4) 0.82372(12) 1.000 0.0183(3) . .
C7 C Uani -0.06243(15) 0.19900(5) 0.65697(13) 1.000 0.0255(4) . .
C8 C Uani 0.10488(15) 0.25407(4) 0.86705(14) 1.000 0.0245(4) . .
C9 C Uani -0.11729(15) 0.19905(5) 0.87680(14) 1.000 0.0247(4) . .
C10 C Uani 0.03966(14) 0.06652(4) 0.73831(12) 1.000 0.0198(3) . .
C11 C Uani 0.03316(16) 0.08346(5) 0.58997(13) 1.000 0.0294(4) . .
C12 C Uani 0.10506(16) 0.01027(5) 0.76420(14) 1.000 0.0284(4) . .
C13 C Uani -0.13406(14) 0.06457(5) 0.72984(14) 1.000 0.0250(3) . .
C14 C Uani 0.39370(14) 0.10121(4) 1.28278(12) 1.000 0.0200(3) . .
C15 C Uani 0.50493(17) 0.05311(5) 1.31615(14) 1.000 0.0314(4) . .
C16 C Uani 0.49051(16) 0.14770(5) 1.37524(13) 1.000 0.0264(4) . .
C17 C Uani 0.25140(16) 0.08906(6) 1.32264(14) 1.000 0.0316(4) . .
H3 H Uiso 0.28390 0.04160 1.01520 1.000 0.0180 calc R
H5 H Uiso 0.26130 0.19360 1.10560 1.000 0.0180 calc R
H7A H Uiso 0.02070 0.19890 0.62230 1.000 0.0380 calc R
H7B H Uiso -0.13120 0.22910 0.61940 1.000 0.0380 calc R
H7C H Uiso -0.12770 0.16790 0.62440 1.000 0.0380 calc R
H8A H Uiso 0.18700 0.25660 0.83150 1.000 0.0370 calc R
H8B H Uiso 0.15570 0.25730 0.97150 1.000 0.0370 calc R
H8C H Uiso 0.02570 0.28150 0.82510 1.000 0.0370 calc R
H9A H Uiso -0.19090 0.22790 0.83560 1.000 0.0370 calc R
H9B H Uiso -0.06850 0.20140 0.98150 1.000 0.0370 calc R
H9C H Uiso -0.17690 0.16680 0.84630 1.000 0.0370 calc R
H11A H Uiso 0.04250 0.12080 0.58800 1.000 0.0440 calc R
H11B H Uiso -0.06920 0.07260 0.51240 1.000 0.0440 calc R
H11C H Uiso 0.12210 0.06750 0.57730 1.000 0.0440 calc R
H12A H Uiso 0.21780 0.01020 0.78050 1.000 0.0430 calc R
H12B H Uiso 0.04140 -0.01060 0.68000 1.000 0.0430 calc R
H12C H Uiso 0.09680 -0.00390 0.84820 1.000 0.0430 calc R
H13A H Uiso -0.12770 0.05470 0.82330 1.000 0.0380 calc R
H13B H Uiso -0.19870 0.03940 0.65770 1.000 0.0380 calc R
H13C H Uiso -0.18420 0.09840 0.70320 1.000 0.0380 calc R
H15A H Uiso 0.44370 0.02430 1.25700 1.000 0.0470 calc R
H15B H Uiso 0.54470 0.04420 1.41750 1.000 0.0470 calc R
H15C H Uiso 0.59610 0.06070 1.29480 1.000 0.0470 calc R
H16A H Uiso 0.57930 0.15590 1.35120 1.000 0.0400 calc R
H16B H Uiso 0.53360 0.13890 1.47700 1.000 0.0400 calc R
H16C H Uiso 0.41920 0.17740 1.35550 1.000 0.0400 calc R
H17A H Uiso 0.18260 0.11930 1.30450 1.000 0.0470 calc R
H17B H Uiso 0.29490 0.07980 1.42410 1.000 0.0470 calc R
H17C H Uiso 0.18800 0.06050 1.26410 1.000 0.0470 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 2.3789(4) . . yes
Fe1 P2 2.3860(4) . . yes
Fe1 P3 2.3705(4) . . yes
Fe1 P4 2.3933(4) . . yes
Fe1 P5 2.3599(4) . . yes
Fe1 C1 2.1272(13) . . yes
Fe1 C2 2.1246(12) . . yes
Fe1 C3 2.0748(12) . . yes
Fe1 C4 2.1216(11) . . yes
Fe1 C5 2.0762(12) . . yes
P1 P2 2.1073(5) . . yes
P1 P5 2.1137(5) . . yes
P2 P3 2.1028(5) . . yes
P3 P4 2.1090(5) . . yes
P4 P5 2.1079(5) . . yes
C1 C2 1.4546(15) . . no
C1 C5 1.4305(14) . . no
C1 C6 1.5383(15) . . no
C2 C3 1.4322(15) . . no
C2 C10 1.5388(15) . . no
C3 C4 1.4212(14) . . no
C4 C5 1.4176(15) . . no
C4 C14 1.5118(15) . . no
C6 C7 1.5269(16) . . no
C6 C8 1.5394(16) . . no
C6 C9 1.5430(19) . . no
C10 C11 1.5453(17) . . no
C10 C12 1.5356(17) . . no
C10 C13 1.538(2) . . no
C14 C15 1.5323(18) . . no
C14 C16 1.5334(17) . . no
C14 C17 1.541(2) . . no
C3 H3 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7A 0.9600 . . no
C7 H7B 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9C 0.9600 . . no
C11 H11A 0.9600 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9600 . . no
C12 H12A 0.9600 . . no
C12 H12B 0.9600 . . no
C12 H12C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C13 H13C 0.9600 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 0.9600 . . no
C16 H16A 0.9600 . . no
C16 H16B 0.9600 . . no
C16 H16C 0.9600 . . no
C17 H17A 0.9600 . . no
C17 H17B 0.9600 . . no
C17 H17C 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 Fe1 P2 52.49(1) . . . yes
P1 Fe1 P3 91.89(1) . . . yes
P1 Fe1 P4 91.17(1) . . . yes
P1 Fe1 P5 52.98(1) . . . yes
P1 Fe1 C1 96.75(3) . . . yes
P1 Fe1 C2 112.59(3) . . . yes
P1 Fe1 C3 151.23(3) . . . yes
P1 Fe1 C4 155.81(3) . . . yes
P1 Fe1 C5 116.86(3) . . . yes
P2 Fe1 P3 52.47(1) . . . yes
P2 Fe1 P4 90.75(1) . . . yes
P2 Fe1 P5 91.93(1) . . . yes
P2 Fe1 C1 117.88(3) . . . yes
P2 Fe1 C2 97.59(3) . . . yes
P2 Fe1 C3 112.95(3) . . . yes
P2 Fe1 C4 150.59(3) . . . yes
P2 Fe1 C5 157.40(3) . . . yes
P3 Fe1 P4 52.55(1) . . . yes
P3 Fe1 P5 92.51(1) . . . yes
P3 Fe1 C1 156.09(3) . . . yes
P3 Fe1 C2 116.20(3) . . . yes
P3 Fe1 C3 95.65(3) . . . yes
P3 Fe1 C4 110.17(3) . . . yes
P3 Fe1 C5 148.33(3) . . . yes
P4 Fe1 P5 52.65(1) . . . yes
P4 Fe1 C1 148.81(3) . . . yes
P4 Fe1 C2 155.01(3) . . . yes
P4 Fe1 C3 115.34(3) . . . yes
P4 Fe1 C4 94.49(3) . . . yes
P4 Fe1 C5 110.39(3) . . . yes
P5 Fe1 C1 110.49(3) . . . yes
P5 Fe1 C2 149.52(3) . . . yes
P5 Fe1 C3 153.52(3) . . . yes
P5 Fe1 C4 114.11(3) . . . yes
P5 Fe1 C5 94.67(3) . . . yes
C1 Fe1 C2 40.01(4) . . . yes
C1 Fe1 C3 66.72(4) . . . yes
C1 Fe1 C4 67.08(4) . . . yes
C1 Fe1 C5 39.77(4) . . . yes
C2 Fe1 C3 39.86(4) . . . yes
C2 Fe1 C4 67.15(4) . . . yes
C2 Fe1 C5 66.65(4) . . . yes
C3 Fe1 C4 39.57(4) . . . yes
C3 Fe1 C5 65.94(4) . . . yes
C4 Fe1 C5 39.45(4) . . . yes
Fe1 P1 P2 63.93(1) . . . yes
Fe1 P1 P5 63.05(1) . . . yes
P2 P1 P5 107.87(2) . . . yes
Fe1 P2 P1 63.58(2) . . . yes
Fe1 P2 P3 63.38(2) . . . yes
P1 P2 P3 108.33(2) . . . yes
Fe1 P3 P2 64.14(2) . . . yes
Fe1 P3 P4 64.28(2) . . . yes
P2 P3 P4 107.73(2) . . . yes
Fe1 P4 P3 63.17(2) . . . yes
Fe1 P4 P5 62.86(2) . . . yes
P3 P4 P5 108.26(2) . . . yes
Fe1 P5 P1 63.97(1) . . . yes
Fe1 P5 P4 64.49(1) . . . yes
P1 P5 P4 107.70(2) . . . yes
Fe1 C1 C2 69.90(7) . . . yes
Fe1 C1 C5 68.19(7) . . . yes
Fe1 C1 C6 136.54(8) . . . yes
C2 C1 C5 106.27(9) . . . no
C2 C1 C6 134.15(9) . . . no
C5 C1 C6 118.05(9) . . . no
Fe1 C2 C1 70.09(7) . . . yes
Fe1 C2 C3 68.20(7) . . . yes
Fe1 C2 C10 135.05(9) . . . yes
C1 C2 C3 106.37(9) . . . no
C1 C2 C10 132.69(10) . . . no
C3 C2 C10 119.85(9) . . . no
Fe1 C3 C2 71.94(6) . . . yes
Fe1 C3 C4 71.99(7) . . . yes
C2 C3 C4 110.77(9) . . . no
Fe1 C4 C3 68.44(6) . . . yes
Fe1 C4 C5 68.54(6) . . . yes
Fe1 C4 C14 137.60(9) . . . yes
C3 C4 C5 105.46(9) . . . no
C3 C4 C14 126.25(9) . . . no
C5 C4 C14 126.88(9) . . . no
Fe1 C5 C1 72.04(7) . . . yes
Fe1 C5 C4 72.00(7) . . . yes
C1 C5 C4 111.03(9) . . . no
C1 C6 C7 116.99(9) . . . no
C1 C6 C8 111.62(10) . . . no
C1 C6 C9 105.15(9) . . . no
C7 C6 C8 106.39(9) . . . no
C7 C6 C9 108.47(10) . . . no
C8 C6 C9 107.90(10) . . . no
C2 C10 C11 116.53(10) . . . no
C2 C10 C12 109.87(9) . . . no
C2 C10 C13 106.65(10) . . . no
C11 C10 C12 106.18(10) . . . no
C11 C10 C13 110.52(10) . . . no
C12 C10 C13 106.72(10) . . . no
C4 C14 C15 112.12(10) . . . no
C4 C14 C16 112.66(9) . . . no
C4 C14 C17 104.47(10) . . . no
C15 C14 C16 110.05(11) . . . no
C15 C14 C17 108.87(10) . . . no
C16 C14 C17 108.40(10) . . . no
Fe1 C3 H3 123.00 . . . no
C2 C3 H3 125.00 . . . no
C4 C3 H3 125.00 . . . no
Fe1 C5 H5 123.00 . . . no
C1 C5 H5 124.00 . . . no
C4 C5 H5 124.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
C6 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 110.00 . . . no
C6 C9 H9A 109.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 110.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 110.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 109.00 . . . no
C10 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C14 C15 H15A 110.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 110.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 110.00 . . . no
C14 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 109.00 . . . no
C14 C17 H17A 109.00 . . . no
C14 C17 H17B 109.00 . . . no
C14 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 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
P3 Fe1 P1 P2 37.48(2) . . . . no
P4 Fe1 P1 P2 90.05(2) . . . . no
P5 Fe1 P1 P2 129.20(2) . . . . no
C1 Fe1 P1 P2 -120.18(3) . . . . no
C2 Fe1 P1 P2 -82.01(4) . . . . no
C3 Fe1 P1 P2 -67.87(7) . . . . no
C4 Fe1 P1 P2 -166.27(8) . . . . no
C5 Fe1 P1 P2 -156.32(4) . . . . no
P2 Fe1 P1 P5 -129.20(2) . . . . no
P3 Fe1 P1 P5 -91.72(2) . . . . no
P4 Fe1 P1 P5 -39.15(2) . . . . no
C1 Fe1 P1 P5 110.62(3) . . . . no
C2 Fe1 P1 P5 148.80(4) . . . . no
C3 Fe1 P1 P5 162.93(7) . . . . no
C4 Fe1 P1 P5 64.53(8) . . . . no
C5 Fe1 P1 P5 74.49(4) . . . . no
P2 Fe1 C2 C1 -125.11(5) . . . . no
P3 Fe1 C2 C1 -176.84(5) . . . . no
P4 Fe1 C2 C1 126.41(7) . . . . no
P5 Fe1 C2 C1 -18.04(9) . . . . no
C3 Fe1 C2 C1 117.88(9) . . . . no
C4 Fe1 C2 C1 81.06(6) . . . . no
P3 Fe1 P2 P1 -129.93(2) . . . . no
P4 Fe1 P2 P1 -90.90(2) . . . . no
P5 Fe1 P2 P1 -38.25(2) . . . . no
C1 Fe1 P2 P1 76.21(4) . . . . no
C2 Fe1 P2 P1 112.73(3) . . . . no
C3 Fe1 P2 P1 151.05(4) . . . . no
C4 Fe1 P2 P1 168.58(7) . . . . no
C5 Fe1 P2 P1 68.79(8) . . . . no
P1 Fe1 P2 P3 129.93(2) . . . . no
P4 Fe1 P2 P3 39.03(2) . . . . no
P5 Fe1 P2 P3 91.68(2) . . . . no
C1 Fe1 P2 P3 -153.86(3) . . . . no
C2 Fe1 P2 P3 -117.34(3) . . . . no
C3 Fe1 P2 P3 -79.02(4) . . . . no
C4 Fe1 P2 P3 -61.49(7) . . . . no
C5 Fe1 P2 P3 -161.28(8) . . . . no
C4 Fe1 C2 C10 -147.80(11) . . . . no
C5 Fe1 C2 C10 169.15(11) . . . . no
P1 Fe1 C1 C5 -124.67(6) . . . . no
P1 Fe1 P3 P2 -37.49(2) . . . . no
P4 Fe1 P3 P2 -127.52(2) . . . . no
P5 Fe1 P3 P2 -90.51(2) . . . . no
C1 Fe1 P3 P2 73.89(8) . . . . no
C2 Fe1 P3 P2 78.91(3) . . . . no
C3 Fe1 P3 P2 114.71(3) . . . . no
C4 Fe1 P3 P2 152.63(3) . . . . no
C5 Fe1 P3 P2 166.41(6) . . . . no
P1 Fe1 P3 P4 90.03(2) . . . . no
P2 Fe1 P3 P4 127.52(2) . . . . no
P5 Fe1 P3 P4 37.01(2) . . . . no
C1 Fe1 P3 P4 -158.59(7) . . . . no
C2 Fe1 P3 P4 -153.57(3) . . . . no
C3 Fe1 P3 P4 -117.77(3) . . . . no
C4 Fe1 P3 P4 -79.85(3) . . . . no
C5 Fe1 P3 P4 -66.07(6) . . . . no
P4 Fe1 C3 C2 -176.02(5) . . . . no
P5 Fe1 C3 C2 127.69(7) . . . . no
C1 Fe1 C3 C2 38.22(6) . . . . no
P1 Fe1 P4 P3 -91.48(2) . . . . no
P2 Fe1 P4 P3 -38.98(2) . . . . no
P5 Fe1 P4 P3 -130.84(2) . . . . no
C1 Fe1 P4 P3 163.40(6) . . . . no
C2 Fe1 P4 P3 70.93(8) . . . . no
C3 Fe1 P4 P3 76.97(4) . . . . no
C4 Fe1 P4 P3 112.05(3) . . . . no
C5 Fe1 P4 P3 149.20(3) . . . . no
P1 Fe1 P4 P5 39.36(2) . . . . no
P2 Fe1 P4 P5 91.86(2) . . . . no
P3 Fe1 P4 P5 130.84(2) . . . . no
C1 Fe1 P4 P5 -65.76(6) . . . . no
C2 Fe1 P4 P5 -158.23(7) . . . . no
C3 Fe1 P4 P5 -152.19(4) . . . . no
C4 Fe1 P4 P5 -117.11(3) . . . . no
C5 Fe1 P4 P5 -79.96(3) . . . . no
P2 Fe1 C4 C3 -25.81(11) . . . . no
P3 Fe1 C4 C3 -73.75(7) . . . . no
P4 Fe1 C4 C3 -125.37(6) . . . . no
P2 Fe1 P5 P1 37.96(2) . . . . no
P3 Fe1 P5 P1 90.47(2) . . . . no
P4 Fe1 P5 P1 127.43(2) . . . . no
C1 Fe1 P5 P1 -82.84(3) . . . . no
C2 Fe1 P5 P1 -70.57(6) . . . . no
C3 Fe1 P5 P1 -161.53(8) . . . . no
C4 Fe1 P5 P1 -156.09(4) . . . . no
C5 Fe1 P5 P1 -120.40(3) . . . . no
P1 Fe1 P5 P4 -127.43(2) . . . . no
P2 Fe1 P5 P4 -89.47(2) . . . . no
P3 Fe1 P5 P4 -36.95(2) . . . . no
C1 Fe1 P5 P4 149.73(3) . . . . no
C2 Fe1 P5 P4 162.00(6) . . . . no
C3 Fe1 P5 P4 71.04(8) . . . . no
C4 Fe1 P5 P4 76.48(4) . . . . no
C5 Fe1 P5 P4 112.17(3) . . . . no
P1 Fe1 C1 C2 117.43(5) . . . . no
P2 Fe1 C1 C2 66.55(6) . . . . no
P3 Fe1 C1 C2 7.01(11) . . . . no
P4 Fe1 C1 C2 -138.96(6) . . . . no
P5 Fe1 C1 C2 170.35(5) . . . . no
C3 Fe1 C1 C2 -38.08(6) . . . . no
C4 Fe1 C1 C2 -81.26(6) . . . . no
C5 Fe1 C1 C2 -117.90(9) . . . . no
C4 Fe1 C1 C6 144.95(11) . . . . no
P2 Fe1 C1 C5 -175.55(5) . . . . no
P3 Fe1 C1 C5 124.91(7) . . . . no
P4 Fe1 C1 C5 -21.07(9) . . . . no
P5 Fe1 C1 C5 -71.76(6) . . . . no
C2 Fe1 C1 C5 117.90(9) . . . . no
C3 Fe1 C1 C5 79.82(6) . . . . no
C4 Fe1 C1 C5 36.64(6) . . . . no
P1 Fe1 C1 C6 -16.36(11) . . . . no
P2 Fe1 C1 C6 -67.24(11) . . . . no
P3 Fe1 C1 C6 -126.78(9) . . . . no
P4 Fe1 C1 C6 87.25(12) . . . . no
P5 Fe1 C1 C6 36.55(11) . . . . no
C2 Fe1 C1 C6 -133.79(13) . . . . no
C3 Fe1 C1 C6 -171.87(12) . . . . no
C5 Fe1 C3 C4 -38.08(7) . . . . no
C5 Fe1 C1 C6 108.31(12) . . . . no
C3 Fe1 C5 C1 -81.94(7) . . . . no
C4 Fe1 C5 C1 -120.13(9) . . . . no
P1 Fe1 C5 C4 -173.60(5) . . . . no
P2 Fe1 C5 C4 130.41(8) . . . . no
P3 Fe1 C5 C4 -20.60(10) . . . . no
P4 Fe1 C5 C4 -71.33(6) . . . . no
P5 Fe1 C5 C4 -123.08(6) . . . . no
C1 Fe1 C5 C4 120.13(9) . . . . no
C2 Fe1 C5 C4 81.89(7) . . . . no
C3 Fe1 C5 C4 38.19(6) . . . . no
P5 Fe1 C3 C4 7.81(12) . . . . no
C1 Fe1 C3 C4 -81.67(7) . . . . no
C2 Fe1 C3 C4 -119.89(9) . . . . no
P2 Fe1 C4 C5 -143.41(6) . . . . no
C5 Fe1 C2 C1 38.01(6) . . . . no
P1 Fe1 C2 C3 169.43(5) . . . . no
P2 Fe1 C2 C3 117.01(6) . . . . no
P3 Fe1 C2 C3 65.28(7) . . . . no
P4 Fe1 C2 C3 8.53(11) . . . . no
P1 Fe1 C4 C3 131.64(8) . . . . no
C1 Fe1 C2 C3 -117.88(9) . . . . no
C4 Fe1 C2 C3 -36.82(6) . . . . no
P1 Fe1 C2 C1 -72.68(6) . . . . no
P5 Fe1 C4 C3 -176.20(6) . . . . no
C1 Fe1 C4 C3 80.68(7) . . . . no
C2 Fe1 C4 C3 37.08(7) . . . . no
C5 Fe1 C4 C3 117.60(10) . . . . no
P1 Fe1 C4 C5 14.04(12) . . . . no
C1 Fe1 C2 C10 131.14(13) . . . . no
C3 Fe1 C2 C10 -110.98(12) . . . . no
P3 Fe1 C5 C1 -140.73(6) . . . . no
P1 Fe1 C3 C2 -20.60(11) . . . . no
P2 Fe1 C3 C2 -73.54(6) . . . . no
P3 Fe1 C3 C2 -125.02(6) . . . . no
P5 Fe1 C2 C3 -135.93(6) . . . . no
C2 Fe1 C4 C5 -80.52(7) . . . . no
C3 Fe1 C4 C5 -117.60(10) . . . . no
C5 Fe1 C2 C3 -79.88(7) . . . . no
P1 Fe1 C2 C10 58.45(11) . . . . no
P2 Fe1 C2 C10 6.03(10) . . . . no
P3 Fe1 C2 C10 -45.70(11) . . . . no
P4 Fe1 C2 C10 -102.45(11) . . . . no
P5 Fe1 C2 C10 113.10(10) . . . . no
P1 Fe1 C5 C1 66.27(6) . . . . no
P2 Fe1 C5 C1 10.28(12) . . . . no
C5 Fe1 C4 C14 -121.72(13) . . . . no
C5 Fe1 C3 C2 81.81(7) . . . . no
P3 Fe1 C4 C5 168.65(6) . . . . no
P4 Fe1 C4 C5 117.03(6) . . . . no
C1 Fe1 C4 C5 -36.92(6) . . . . no
C2 Fe1 C5 C1 -38.23(6) . . . . no
C2 Fe1 C4 C14 157.77(12) . . . . no
C4 Fe1 C3 C2 119.89(9) . . . . no
P3 Fe1 C3 C4 115.10(6) . . . . no
P1 Fe1 C3 C4 -140.48(7) . . . . no
P2 Fe1 C3 C4 166.58(6) . . . . no
C3 Fe1 C4 C14 120.68(14) . . . . no
P4 Fe1 C3 C4 64.09(7) . . . . no
P5 Fe1 C5 C1 116.80(6) . . . . no
P2 Fe1 C4 C14 94.87(12) . . . . no
P3 Fe1 C4 C14 46.93(11) . . . . no
P1 Fe1 C4 C14 -107.68(12) . . . . no
P5 Fe1 C4 C14 -55.52(11) . . . . no
C1 Fe1 C4 C14 -158.64(12) . . . . no
P5 Fe1 C4 C5 66.21(7) . . . . no
P4 Fe1 C4 C14 -4.69(11) . . . . no
P4 Fe1 C5 C1 168.55(5) . . . . no
Fe1 P1 P5 P4 48.79(2) . . . . no
P2 P1 P5 P4 1.79(3) . . . . no
P2 P1 P5 Fe1 -47.00(2) . . . . no
P5 P1 P2 P3 0.30(3) . . . . no
Fe1 P1 P2 P3 -46.24(2) . . . . no
P5 P1 P2 Fe1 46.54(2) . . . . no
P1 P2 P3 Fe1 46.34(2) . . . . no
P1 P2 P3 P4 -2.27(3) . . . . no
Fe1 P2 P3 P4 -48.61(2) . . . . no
Fe1 P3 P4 P5 -45.15(2) . . . . no
P2 P3 P4 P5 3.38(3) . . . . no
P2 P3 P4 Fe1 48.53(2) . . . . no
P3 P4 P5 P1 -3.20(3) . . . . no
P3 P4 P5 Fe1 45.31(2) . . . . no
Fe1 P4 P5 P1 -48.51(2) . . . . no
Fe1 C1 C6 C9 -160.96(9) . . . . no
C2 C1 C6 C9 89.90(15) . . . . no
C2 C1 C6 C8 -153.37(13) . . . . no
C2 C1 C6 C7 -30.5(2) . . . . no
C5 C1 C6 C9 -73.81(13) . . . . no
Fe1 C1 C6 C7 78.63(14) . . . . no
C5 C1 C2 Fe1 -58.74(8) . . . . no
C5 C1 C6 C8 42.93(15) . . . . no
Fe1 C1 C6 C8 -44.23(15) . . . . no
Fe1 C1 C2 C10 -133.63(14) . . . . no
C6 C1 C5 C4 165.93(11) . . . . no
C5 C1 C2 C3 0.06(14) . . . . no
C5 C1 C2 C10 167.64(13) . . . . no
C6 C1 C2 Fe1 136.21(14) . . . . no
C5 C1 C6 C7 165.78(11) . . . . no
Fe1 C1 C2 C3 58.80(8) . . . . no
C6 C1 C5 Fe1 -132.27(10) . . . . no
Fe1 C1 C5 C4 -61.80(9) . . . . no
C2 C1 C5 Fe1 59.84(8) . . . . no
C2 C1 C5 C4 -1.96(14) . . . . no
C6 C1 C2 C10 2.6(2) . . . . no
C6 C1 C2 C3 -164.99(13) . . . . no
C1 C2 C3 C4 1.85(14) . . . . no
C10 C2 C3 Fe1 130.49(11) . . . . no
C1 C2 C3 Fe1 -60.02(8) . . . . no
C3 C2 C10 C13 101.70(13) . . . . no
Fe1 C2 C10 C13 -170.09(8) . . . . no
C1 C2 C10 C11 59.40(19) . . . . no
C1 C2 C10 C12 -179.83(13) . . . . no
C1 C2 C10 C13 -64.52(16) . . . . no
Fe1 C2 C3 C4 61.87(9) . . . . no
C3 C2 C10 C12 -13.60(16) . . . . no
Fe1 C2 C10 C12 74.61(13) . . . . no
C3 C2 C10 C11 -134.37(12) . . . . no
C10 C2 C3 C4 -167.64(11) . . . . no
Fe1 C2 C10 C11 -46.16(15) . . . . no
C2 C3 C4 C14 164.15(12) . . . . no
C2 C3 C4 Fe1 -61.84(9) . . . . no
C2 C3 C4 C5 -2.99(14) . . . . no
Fe1 C3 C4 C5 58.85(8) . . . . no
Fe1 C3 C4 C14 -134.01(13) . . . . no
C3 C4 C5 Fe1 -58.78(8) . . . . no
C3 C4 C5 C1 3.04(14) . . . . no
C14 C4 C5 Fe1 134.19(13) . . . . no
C14 C4 C5 C1 -164.00(12) . . . . no
Fe1 C4 C14 C15 -61.68(14) . . . . no
Fe1 C4 C14 C16 63.13(15) . . . . no
Fe1 C4 C5 C1 61.82(9) . . . . no
C3 C4 C14 C15 35.63(18) . . . . no
C3 C4 C14 C16 160.44(13) . . . . no
C3 C4 C14 C17 -82.11(15) . . . . no
C5 C4 C14 C15 -159.92(13) . . . . no
C5 C4 C14 C16 -35.11(18) . . . . no
C5 C4 C14 C17 82.34(15) . . . . no
Fe1 C4 C14 C17 -179.42(9) . . . . 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
P1 P3 3.4132(5) . . no
P1 P4 3.4088(5) . . no
P1 C1 3.3726(13) . . no
P1 C8 3.6338(15) . . no
P2 C2 3.3979(13) . . no
P2 P4 3.4015(5) . . no
P2 P5 3.4120(5) . . no
P2 C11 3.4249(15) . . no
P3 P1 3.4132(5) . . no
P3 P5 3.4173(5) . . no
P3 C3 3.3003(13) . . no
P3 C4 3.6862(13) . . no
P4 P2 3.4015(5) . . no
P4 C4 3.3203(13) . . no
P4 C14 3.6900(14) . . no
P4 P1 3.4088(5) . . no
P4 C16 3.6253(15) . . no
P4 C5 3.6743(13) . . no
P5 P3 3.4173(5) . . no
P5 C5 3.2677(13) . . no
P5 C1 3.6889(13) . . no
P5 P2 3.4120(5) . . no
P1 H8A 2.8500 . . no
P2 H11C 2.9100 . . no
P2 H17B 3.1600 . 1_554 no
P4 H15C 2.9800 . . no
P4 H16A 2.8500 . . no
P5 H5 3.1900 . . no
P5 H7B 3.0500 . 4_655 no
C1 P1 3.3726(13) . . no
C1 P5 3.6889(13) . . no
C1 C3 2.3111(15) . . no
C1 C4 2.3476(15) . . no
C1 C10 2.7420(15) . . no
C2 P2 3.3979(13) . . no
C2 C4 2.3484(14) . . no
C2 C5 2.3083(14) . . no
C2 C6 2.7567(15) . . no
C3 P3 3.3003(13) . . no
C3 C1 2.3111(15) . . no
C3 C14 2.6165(15) . . no
C3 C5 2.2591(15) . . no
C3 C10 2.5715(15) . . no
C4 P3 3.6862(13) . . no
C4 C2 2.3484(14) . . no
C4 P4 3.3203(13) . . no
C4 C1 2.3476(15) . . no
C5 P5 3.2677(13) . . no
C5 C14 2.6205(15) . . no
C5 C6 2.5461(15) . . no
C5 P4 3.6743(13) . . no
C5 C3 2.2591(15) . . no
C5 C2 2.3083(14) . . no
C7 C10 3.5181(17) . . no
C7 C11 3.2365(19) . . no
C8 P1 3.6338(15) . . no
C10 C7 3.5181(17) . . no
C11 P2 3.4249(15) . . no
C11 C7 3.2365(19) . . no
C16 P4 3.6253(15) . . no
C1 H11A 3.0800 . . no
C1 H5 2.1000 . . no
C1 H13C 3.0900 . . no
C2 H3 2.1000 . . no
C3 H17C 2.9700 . . no
C3 H15A 2.7300 . . no
C3 H12A 2.7500 . . no
C3 H12C 2.6200 . . no
C4 H5 2.0900 . . no
C4 H3 2.0900 . . no
C5 H17A 3.0000 . . no
C5 H9B 2.7600 . . no
C5 H16C 2.7800 . . no
C5 H8B 2.5900 . . no
C7 H13C 2.9200 . . no
C7 H11A 2.4500 . . no
C7 H9B 3.1000 . 4_554 no
C8 H5 2.7000 . . no
C9 H13C 3.0300 . . no
C10 H7C 2.9700 . . no
C11 H7C 2.7100 . . no
C11 H7A 2.9800 . . no
C12 H3 2.4900 . . no
C13 H9C 2.9700 . . no
C13 H7C 2.8600 . . no
C15 H3 2.8500 . . no
C16 H5 2.8700 . . no
H3 C12 2.4900 . . no
H3 C15 2.8500 . . no
H3 H12A 2.3400 . . no
H3 H12C 2.1500 . . no
H3 H15A 2.2900 . . no
H5 P5 3.1900 . . no
H5 C8 2.7000 . . no
H5 C16 2.8700 . . no
H5 H8B 2.0700 . . no
H5 H16C 2.3500 . . no
H7A C11 2.9800 . . no
H7A H8A 2.4900 . . no
H7A H11A 2.0500 . . no
H7A H8B 2.5900 . 4_554 no
H7B H8C 2.3700 . . no
H7B H9A 2.4800 . . no
H7B P5 3.0500 . 4_454 no
H7B H9B 2.4800 . 4_554 no
H7C C10 2.9700 . . no
H7C C11 2.7100 . . no
H7C C13 2.8600 . . no
H7C H9C 2.4800 . . no
H7C H11A 2.1100 . . no
H7C H13C 2.1000 . . no
H8A P1 2.8500 . . no
H8A H7A 2.4900 . . no
H8B C5 2.5900 . . no
H8B H5 2.0700 . . no
H8B H9B 2.5200 . . no
H8B H7A 2.5900 . 4_555 no
H8C H7B 2.3700 . . no
H8C H9A 2.4300 . . no
H9A H7B 2.4800 . . no
H9A H8C 2.4300 . . no
H9B C5 2.7600 . . no
H9B H8B 2.5200 . . no
H9B C7 3.1000 . 4_555 no
H9B H7B 2.4800 . 4_555 no
H9C C13 2.9700 . . no
H9C H7C 2.4800 . . no
H9C H13C 2.2600 . . no
H11A C1 3.0800 . . no
H11A C7 2.4500 . . no
H11A H7A 2.0500 . . no
H11A H7C 2.1100 . . no
H11B H13B 2.4000 . . no
H11C P2 2.9100 . . no
H11C H12A 2.3700 . . no
H11C H12B 2.5100 . . no
H12A C3 2.7500 . . no
H12A H3 2.3400 . . no
H12A H11C 2.3700 . . no
H12B H11C 2.5100 . . no
H12B H13B 2.4500 . . no
H12C C3 2.6200 . . no
H12C H3 2.1500 . . no
H12C H13A 2.4500 . . no
H13A H12C 2.4500 . . no
H13B H11B 2.4000 . . no
H13B H12B 2.4500 . . no
H13B H15B 2.5400 . 1_454 no
H13C C1 3.0900 . . no
H13C C7 2.9200 . . no
H13C C9 3.0300 . . no
H13C H7C 2.1000 . . no
H13C H9C 2.2600 . . no
H15A C3 2.7300 . . no
H15A H3 2.2900 . . no
H15A H17C 2.5200 . . no
H15B H13B 2.5400 . 1_656 no
H15B H16B 2.5100 . . no
H15B H17B 2.4700 . . no
H15C P4 2.9800 . . no
H15C H16A 2.5200 . . no
H16A P4 2.8500 . . no
H16A H15C 2.5200 . . no
H16B H15B 2.5100 . . no
H16B H17B 2.5000 . . no
H16C C5 2.7800 . . no
H16C H5 2.3500 . . no
H16C H17A 2.4700 . . no
H17A C5 3.0000 . . no
H17A H16C 2.4700 . . no
H17B P2 3.1600 . 1_556 no
H17B H15B 2.4700 . . no
H17B H16B 2.5000 . . no
H17C C3 2.9700 . . no
H17C H15A 2.5200 . . 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 H8A P1 0.9600 2.8500 3.6338(15) 139.00 . yes
C16 H16A P4 0.9600 2.8500 3.6253(15) 139.00 . yes

_iucr_refine_instruction_details 
;
TITL 1 in P2(1)/c
CELL  0.71073   9.0507  25.6020  10.1648   90.000  115.783   90.000
ZERR     4.00   0.0001   0.0003   0.0002    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    P    FE
UNIT  68   116  20   4
MERG   2
FMAP   2
PLAN    2
ACTA   54
L.S.  20
WGHT    0.035100    0.076800
FVAR       0.27641
C1    1    0.135233    0.155610    0.903950    11.00000    0.01126    0.01708 =
         0.01729    0.00087    0.00776   -0.00047
C2    1    0.143452    0.100679    0.871194    11.00000    0.01211    0.01819 =
         0.01530   -0.00125    0.00665   -0.00209
C3    1    0.253677    0.076610    1.005350    11.00000    0.01609    0.01433 =
         0.01628   -0.00004    0.00746   -0.00151
AFIX  43
H3    2    0.283866    0.041586    1.015246    11.00000   -1.20000
AFIX   0
C4    1    0.310648    0.113533    1.121302    11.00000    0.01360    0.01628 =
         0.01474   -0.00047    0.00685   -0.00250
C5    1    0.240984    0.161941    1.056087    11.00000    0.01495    0.01611 =
         0.01726   -0.00209    0.00929   -0.00132
AFIX  43
H5    2    0.261339    0.193623    1.105650    11.00000   -1.20000
AFIX   0
C6    1    0.018518    0.200743    0.823718    11.00000    0.01458    0.01906 =
         0.02145    0.00420    0.00808    0.00260
C7    1   -0.062427    0.199004    0.656967    11.00000    0.02013    0.03050 =
         0.02307    0.00911    0.00674    0.00503
AFIX 137
H7A   2    0.020749    0.198853    0.622304    11.00000   -1.50000
H7B   2   -0.131197    0.229135    0.619379    11.00000   -1.50000
H7C   2   -0.127724    0.167930    0.624377    11.00000   -1.50000
AFIX   0
C8    1    0.104879    0.254066    0.867047    11.00000    0.02287    0.01764 =
         0.03358    0.00396    0.01298    0.00212
AFIX 137
H8A   2    0.187028    0.256646    0.831488    11.00000   -1.50000
H8B   2    0.155741    0.257335    0.971533    11.00000   -1.50000
H8C   2    0.025730    0.281476    0.825145    11.00000   -1.50000
AFIX   0
C9    1   -0.117289    0.199045    0.876797    11.00000    0.01946    0.02508 =
         0.03322    0.00251    0.01482    0.00365
AFIX 137
H9A   2   -0.190921    0.227879    0.835612    11.00000   -1.50000
H9B   2   -0.068496    0.201356    0.981458    11.00000   -1.50000
H9C   2   -0.176947    0.166844    0.846347    11.00000   -1.50000
AFIX   0
C10   1    0.039662    0.066523    0.738315    11.00000    0.01738    0.02233 =
         0.01628   -0.00513    0.00423   -0.00224
C11   1    0.033156    0.083455    0.589968    11.00000    0.02879    0.04119 =
         0.01589   -0.00678    0.00772   -0.00125
AFIX 137
H11A  2    0.042525    0.120767    0.587992    11.00000   -1.50000
H11B  2   -0.069224    0.072602    0.512440    11.00000   -1.50000
H11C  2    0.122125    0.067515    0.577312    11.00000   -1.50000
AFIX   0
C12   1    0.105061    0.010275    0.764196    11.00000    0.02636    0.02433 =
         0.02675   -0.01132    0.00442   -0.00112
AFIX 137
H12A  2    0.217818    0.010189    0.780539    11.00000   -1.50000
H12B  2    0.041443   -0.010640    0.680034    11.00000   -1.50000
H12C  2    0.096807   -0.003890    0.848194    11.00000   -1.50000
AFIX   0
C13   1   -0.134062    0.064573    0.729837    11.00000    0.01850    0.02803 =
         0.02374   -0.00388    0.00472   -0.00548
AFIX 137
H13A  2   -0.127708    0.054709    0.823272    11.00000   -1.50000
H13B  2   -0.198713    0.039413    0.657712    11.00000   -1.50000
H13C  2   -0.184229    0.098380    0.703234    11.00000   -1.50000
AFIX   0
C14   1    0.393698    0.101208    1.282777    11.00000    0.02212    0.02133 =
         0.01369    0.00022    0.00505   -0.00215
C15   1    0.504926    0.053112    1.316145    11.00000    0.03728    0.02808 =
         0.01935    0.00521    0.00344    0.00623
AFIX 137
H15A  2    0.443668    0.024330    1.257034    11.00000   -1.50000
H15B  2    0.544726    0.044150    1.417535    11.00000   -1.50000
H15C  2    0.596074    0.060722    1.294773    11.00000   -1.50000
AFIX   0
C16   1    0.490515    0.147697    1.375239    11.00000    0.02933    0.02873 =
         0.01654   -0.00423    0.00551   -0.00583
AFIX 137
H16A  2    0.579337    0.155949    1.351191    11.00000   -1.50000
H16B  2    0.533593    0.138860    1.476960    11.00000   -1.50000
H16C  2    0.419227    0.177386    1.355452    11.00000   -1.50000
AFIX   0
C17   1    0.251400    0.089063    1.322638    11.00000    0.03356    0.04394 =
         0.01808    0.00220    0.01197   -0.01014
AFIX 137
H17A  2    0.182612    0.119313    1.304528    11.00000   -1.50000
H17B  2    0.294888    0.079828    1.424114    11.00000   -1.50000
H17C  2    0.188029    0.060479    1.264110    11.00000   -1.50000
AFIX   0
P1    3    0.414665    0.191200    0.784449    11.00000    0.02099    0.03800 =
         0.03284    0.01691    0.01560    0.00555
P2    3    0.444361    0.110854    0.757771    11.00000    0.02359    0.04495 =
         0.02230   -0.00458    0.01410   -0.00091
P3    3    0.595402    0.079011    0.963567    11.00000    0.02307    0.02724 =
         0.03632    0.00416    0.01630    0.00809
P4    3    0.667378    0.140460    1.116997    11.00000    0.01397    0.04254 =
         0.02307    0.00201    0.00451   -0.00167
P5    3    0.549394    0.209332    1.008351    11.00000    0.02184    0.02452 =
         0.04412   -0.00391    0.01714   -0.00763
FE1   4    0.381427    0.134389    0.954846    11.00000    0.01164    0.01633 =
         0.01424    0.00063    0.00563   -0.00011
HKLF    4
 
REM  1 in P2(1)/c
REM R1 =  0.0230 for   4883 Fo > 4sig(Fo)  and  0.0283 for all   5783 data
REM    217 parameters refined using      0 restraints
 
END
;


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012619'
#######################################################################
#
#                 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         'C18 F12 Hg3, C13 H21 Fe P5'
_chemical_formula_structural     ?
_chemical_formula_sum            'C31 H21 F12 Fe Hg3 P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1433.95
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0033 0.0016 '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                   12.0744(2)
_cell_length_b                   12.2486(2)
_cell_length_c                   14.5238(3)
_cell_angle_alpha                69.244(2)
_cell_angle_beta                 82.395(2)
_cell_angle_gamma                65.440(2)
_cell_volume                     1826.58(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    23425
_cell_measurement_theta_min      2.8961
_cell_measurement_theta_max      30.0414
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.4223
_exptl_crystal_size_mid          0.1786
_exptl_crystal_size_min          0.1095
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    13.261
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_meas_temp ?



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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            43916
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9760
# number of observed reflections (> n sig(I))
_reflns_number_gt                8367
_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    'SHELXS (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0153P)²]         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         9760
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.112

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

# 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 0.43083(3) 0.70762(3) 0.26242(3) 1.000 0.0178(1) . .
P1 P Uani 0.33139(6) 0.74625(7) 0.40514(6) 1.000 0.0228(2) . .
P2 P Uani 0.28741(6) 0.62527(7) 0.35682(6) 1.000 0.0250(2) . .
P3 P Uani 0.45267(7) 0.49215(7) 0.32594(6) 1.000 0.0294(3) . .
P4 P Uani 0.59549(6) 0.52940(7) 0.35953(6) 1.000 0.0279(2) . .
P5 P Uani 0.52190(6) 0.69037(8) 0.40542(6) 1.000 0.0265(2) . .
C1 C Uani 0.3327(2) 0.7974(3) 0.1270(2) 1.000 0.0234(8) . .
C2 C Uani 0.4569(2) 0.7244(3) 0.11381(19) 1.000 0.0223(8) . .
C3 C Uani 0.5339(2) 0.7699(2) 0.14038(19) 1.000 0.0205(8) . .
C4 C Uani 0.4561(2) 0.8710(2) 0.1750(2) 1.000 0.0238(8) . .
C5 C Uani 0.3335(2) 0.8883(2) 0.1667(2) 1.000 0.0232(8) . .
C6 C Uani 0.6673(2) 0.7393(3) 0.1175(2) 1.000 0.0249(8) . .
C7 C Uani 0.6693(3) 0.8357(3) 0.0157(2) 1.000 0.0362(10) . .
C8 C Uani 0.7340(2) 0.6046(3) 0.1122(2) 1.000 0.0334(10) . .
C9 C Uani 0.7327(3) 0.7560(3) 0.1917(2) 1.000 0.0358(10) . .
C10 C Uani 0.2221(2) 0.7996(3) 0.0863(2) 1.000 0.0306(10) . .
C11 C Uani 0.2066(3) 0.8909(3) -0.0206(2) 1.000 0.0446(11) . .
C12 C Uani 0.2431(3) 0.6673(3) 0.0863(3) 1.000 0.0462(14) . .
C13 C Uani 0.1064(3) 0.8498(3) 0.1424(3) 1.000 0.0463(11) . .
Hg1 Hg Uani 0.18124(1) 0.76075(1) 0.60621(1) 1.000 0.0193(1) . .
Hg2 Hg Uani 0.04839(1) 0.95280(1) 0.36289(1) 1.000 0.0207(1) . .
Hg3 Hg Uani 0.26398(1) 1.02181(1) 0.45816(1) 1.000 0.0238(1) . .
F1 F Uani -0.13423(14) 0.84460(16) 0.32854(13) 1.000 0.0348(6) . .
F2 F Uani -0.19543(15) 0.64958(18) 0.44201(15) 1.000 0.0446(7) . .
F3 F Uani -0.09335(15) 0.50608(16) 0.62359(15) 1.000 0.0405(6) . .
F4 F Uani 0.07164(14) 0.55432(15) 0.69190(12) 1.000 0.0309(5) . .
F5 F Uani 0.27895(16) 1.27062(17) 0.30048(15) 1.000 0.0418(7) . .
F6 F Uani 0.16731(19) 1.42272(17) 0.12490(16) 1.000 0.0546(7) . .
F7 F Uani 0.00514(18) 1.37053(16) 0.05321(14) 1.000 0.0485(6) . .
F8 F Uani -0.04592(15) 1.16758(16) 0.15779(13) 1.000 0.0371(6) . .
F9 F Uani 0.31032(16) 0.65190(16) 0.81328(13) 1.000 0.0383(6) . .
F10 F Uani 0.47122(17) 0.70392(19) 0.88399(14) 1.000 0.0481(7) . .
F11 F Uani 0.53325(16) 0.89882(19) 0.77403(16) 1.000 0.0498(7) . .
F12 F Uani 0.44455(17) 1.03588(18) 0.58862(15) 1.000 0.0457(7) . .
C14 C Uani 0.0573(2) 0.7270(3) 0.5454(2) 1.000 0.0198(8) . .
C15 C Uani 0.0023(2) 0.8032(2) 0.4517(2) 1.000 0.0214(8) . .
C16 C Uani -0.0814(2) 0.7748(3) 0.4193(2) 1.000 0.0260(9) . .
C17 C Uani -0.1142(2) 0.6758(3) 0.4755(2) 1.000 0.0289(10) . .
C18 C Uani -0.0624(2) 0.6026(3) 0.5673(2) 1.000 0.0281(9) . .
C19 C Uani 0.0229(2) 0.6285(3) 0.6005(2) 1.000 0.0236(8) . .
C20 C Uani 0.0952(2) 1.1056(3) 0.2839(2) 1.000 0.0238(8) . .
C21 C Uani 0.1805(2) 1.1317(3) 0.3207(2) 1.000 0.0255(8) . .
C22 C Uani 0.2009(3) 1.2394(3) 0.2660(2) 1.000 0.0309(10) . .
C23 C Uani 0.1442(3) 1.3195(3) 0.1765(2) 1.000 0.0369(10) . .
C24 C Uani 0.0610(3) 1.2939(3) 0.1405(2) 1.000 0.0351(10) . .
C25 C Uani 0.0385(3) 1.1880(3) 0.1951(2) 1.000 0.0294(9) . .
C26 C Uani 0.3312(2) 0.9129(3) 0.6005(2) 1.000 0.0237(9) . .
C27 C Uani 0.2958(2) 0.8133(3) 0.6596(2) 1.000 0.0226(8) . .
C28 C Uani 0.3420(2) 0.7477(3) 0.7542(2) 1.000 0.0279(9) . .
C29 C Uani 0.4235(3) 0.7729(3) 0.7931(2) 1.000 0.0332(10) . .
C30 C Uani 0.4562(3) 0.8707(3) 0.7360(3) 1.000 0.0349(10) . .
C31 C Uani 0.4097(3) 0.9388(3) 0.6417(2) 1.000 0.0307(10) . .
H2 H Uiso 0.48400 0.65590 0.09080 1.000 0.0270 calc R
H4 H Uiso 0.48120 0.91810 0.19910 1.000 0.0290 calc R
H5 H Uiso 0.26520 0.94880 0.18420 1.000 0.0280 calc R
H7A H Uiso 0.62990 0.82510 -0.03190 1.000 0.0540 calc R
H7B H Uiso 0.75210 0.82170 -0.00290 1.000 0.0540 calc R
H7C H Uiso 0.62720 0.92050 0.01820 1.000 0.0540 calc R
H8A H Uiso 0.73030 0.54380 0.17490 1.000 0.0500 calc R
H8B H Uiso 0.81760 0.58960 0.09590 1.000 0.0500 calc R
H8C H Uiso 0.69610 0.59600 0.06260 1.000 0.0500 calc R
H9A H Uiso 0.69260 0.84150 0.19310 1.000 0.0540 calc R
H9B H Uiso 0.81580 0.73960 0.17260 1.000 0.0540 calc R
H9C H Uiso 0.73070 0.69730 0.25600 1.000 0.0540 calc R
H11A H Uiso 0.19130 0.97440 -0.02090 1.000 0.0670 calc R
H11B H Uiso 0.13920 0.89410 -0.05160 1.000 0.0670 calc R
H11C H Uiso 0.27960 0.86090 -0.05610 1.000 0.0670 calc R
H12A H Uiso 0.31650 0.63530 0.05190 1.000 0.0690 calc R
H12B H Uiso 0.17550 0.67300 0.05390 1.000 0.0690 calc R
H12C H Uiso 0.25030 0.61070 0.15290 1.000 0.0690 calc R
H13A H Uiso 0.11560 0.79370 0.20940 1.000 0.0690 calc R
H13B H Uiso 0.03840 0.85380 0.11190 1.000 0.0690 calc R
H13C H Uiso 0.09260 0.93330 0.14130 1.000 0.0690 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
Hg1 C14 2.077(3) . . yes
Hg1 C27 2.075(3) . . yes
Hg2 C15 2.077(3) . . yes
Hg2 C20 2.079(3) . . yes
Hg3 C26 2.074(3) . . yes
Hg3 C21 2.077(3) . . yes
Fe1 P3 2.3762(9) . . yes
Fe1 P1 2.3508(9) . . yes
Fe1 P2 2.3957(9) . . yes
Fe1 C5 2.074(3) . . yes
Fe1 C1 2.117(3) . . yes
Fe1 P4 2.3790(9) . . yes
Fe1 P5 2.3807(9) . . yes
Fe1 C4 2.077(3) . . yes
Fe1 C2 2.088(3) . . yes
Fe1 C3 2.126(3) . . yes
P1 P2 2.1119(12) . . yes
P1 P5 2.1099(12) . . yes
P2 P3 2.1020(12) . . yes
P3 P4 2.1106(12) . . yes
P4 P5 2.1070(12) . . yes
F1 C16 1.359(3) . . yes
F2 C17 1.342(4) . . yes
F3 C18 1.344(4) . . yes
F4 C19 1.357(3) . . yes
F5 C22 1.358(4) . . yes
F6 C23 1.343(4) . . yes
F7 C24 1.342(4) . . yes
F8 C25 1.360(4) . . yes
F9 C28 1.354(4) . . yes
F10 C29 1.340(3) . . yes
F11 C30 1.352(5) . . yes
F12 C31 1.366(4) . . yes
C1 C2 1.420(4) . . no
C1 C5 1.428(4) . . no
C1 C10 1.517(4) . . no
C2 C3 1.415(4) . . no
C3 C4 1.421(3) . . no
C3 C6 1.513(4) . . no
C4 C5 1.421(4) . . no
C6 C7 1.536(4) . . no
C6 C8 1.532(5) . . no
C6 C9 1.531(4) . . no
C10 C11 1.539(4) . . no
C10 C13 1.528(5) . . no
C10 C12 1.533(5) . . no
C2 H2 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7B 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8A 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9C 0.9600 . . no
C11 H11A 0.9600 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9600 . . no
C12 H12C 0.9600 . . no
C12 H12A 0.9600 . . no
C12 H12B 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C13 H13C 0.9600 . . no
C14 C15 1.410(4) . . no
C14 C19 1.383(4) . . no
C15 C16 1.378(4) . . no
C16 C17 1.381(4) . . no
C17 C18 1.371(4) . . no
C18 C19 1.380(4) . . no
C20 C21 1.410(4) . . no
C20 C25 1.374(4) . . no
C21 C22 1.381(5) . . no
C22 C23 1.376(4) . . no
C23 C24 1.378(5) . . no
C24 C25 1.376(5) . . no
C26 C27 1.415(4) . . no
C26 C31 1.375(5) . . no
C27 C28 1.376(4) . . no
C28 C29 1.381(5) . . no
C29 C30 1.372(5) . . no
C30 C31 1.375(5) . . 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
C14 Hg1 C27 174.38(13) . . . yes
C15 Hg2 C20 175.51(11) . . . yes
C21 Hg3 C26 174.57(11) . . . yes
P1 Fe1 P2 52.83(3) . . . yes
P1 Fe1 P3 91.46(3) . . . yes
P1 Fe1 P4 90.63(3) . . . yes
P1 Fe1 P5 52.96(3) . . . yes
P1 Fe1 C4 107.24(8) . . . yes
P1 Fe1 C5 95.51(8) . . . yes
P2 Fe1 P3 52.27(3) . . . yes
P2 Fe1 P4 90.98(3) . . . yes
P1 Fe1 C1 119.49(9) . . . yes
P1 Fe1 C2 158.83(9) . . . yes
P1 Fe1 C3 144.27(7) . . . yes
P2 Fe1 C3 160.11(7) . . . yes
P2 Fe1 C4 145.15(8) . . . yes
P2 Fe1 C5 107.88(8) . . . yes
P3 Fe1 P4 52.70(3) . . . yes
P3 Fe1 P5 92.74(3) . . . yes
P3 Fe1 C1 108.82(9) . . . yes
P3 Fe1 C2 98.40(10) . . . yes
P3 Fe1 C3 121.04(7) . . . yes
P3 Fe1 C4 160.53(8) . . . yes
P3 Fe1 C5 145.67(8) . . . yes
P4 Fe1 P5 52.55(3) . . . yes
P4 Fe1 C1 146.79(10) . . . yes
P4 Fe1 C2 110.25(9) . . . yes
P4 Fe1 C3 97.63(7) . . . yes
P4 Fe1 C4 120.00(8) . . . yes
P4 Fe1 C5 160.01(8) . . . yes
P5 Fe1 C1 157.86(10) . . . yes
P5 Fe1 C2 144.14(8) . . . yes
P5 Fe1 C3 106.72(7) . . . yes
P5 Fe1 C4 94.28(8) . . . yes
P5 Fe1 C5 118.09(8) . . . yes
C1 Fe1 C2 39.46(12) . . . yes
C1 Fe1 C3 66.77(11) . . . yes
C1 Fe1 C4 66.97(11) . . . yes
C1 Fe1 C5 39.81(12) . . . yes
C2 Fe1 C3 39.23(11) . . . yes
C2 Fe1 C4 65.88(12) . . . yes
C2 Fe1 C5 66.04(12) . . . yes
C3 Fe1 C4 39.49(10) . . . yes
C3 Fe1 C5 66.72(10) . . . yes
C4 Fe1 C5 40.04(10) . . . yes
P2 Fe1 C1 96.52(8) . . . yes
P2 Fe1 C2 120.90(9) . . . yes
P2 Fe1 P5 92.75(3) . . . yes
Fe1 P1 P5 64.25(3) . . . yes
P2 P1 P5 109.97(5) . . . yes
Fe1 P1 P2 64.68(3) . . . yes
Fe1 P2 P3 63.39(3) . . . yes
Fe1 P2 P1 62.50(3) . . . yes
P1 P2 P3 106.89(5) . . . yes
Fe1 P3 P2 64.34(3) . . . yes
Fe1 P3 P4 63.72(3) . . . yes
P2 P3 P4 107.85(5) . . . yes
P3 P4 P5 109.45(5) . . . yes
Fe1 P4 P3 63.58(3) . . . yes
Fe1 P4 P5 63.77(3) . . . yes
Fe1 P5 P1 62.79(3) . . . yes
Fe1 P5 P4 63.68(3) . . . yes
P1 P5 P4 105.78(5) . . . yes
C2 C1 C5 105.6(2) . . . no
C2 C1 C10 127.1(3) . . . no
C5 C1 C10 126.0(3) . . . no
Fe1 C1 C5 68.47(15) . . . yes
Fe1 C1 C10 136.8(2) . . . yes
Fe1 C1 C2 69.16(16) . . . yes
Fe1 C2 C1 71.38(16) . . . yes
Fe1 C2 C3 71.83(15) . . . yes
C1 C2 C3 110.9(3) . . . no
Fe1 C3 C6 136.60(19) . . . yes
C2 C3 C6 127.8(2) . . . no
C4 C3 C6 125.0(2) . . . no
C2 C3 C4 106.0(2) . . . no
Fe1 C3 C2 68.94(15) . . . yes
Fe1 C3 C4 68.40(15) . . . yes
C3 C4 C5 108.8(2) . . . no
Fe1 C4 C5 69.87(15) . . . yes
Fe1 C4 C3 72.11(15) . . . yes
C1 C5 C4 108.7(2) . . . no
Fe1 C5 C1 71.73(16) . . . yes
Fe1 C5 C4 70.10(15) . . . yes
C3 C6 C7 105.4(3) . . . no
C3 C6 C8 111.9(2) . . . no
C3 C6 C9 112.3(3) . . . no
C7 C6 C8 108.9(2) . . . no
C7 C6 C9 108.6(3) . . . no
C8 C6 C9 109.6(3) . . . no
C1 C10 C12 111.2(3) . . . no
C11 C10 C13 108.9(3) . . . no
C1 C10 C13 112.5(3) . . . no
C11 C10 C12 109.2(3) . . . no
C1 C10 C11 105.3(3) . . . no
C12 C10 C13 109.6(3) . . . no
C3 C2 H2 125.00 . . . no
C1 C2 H2 125.00 . . . no
Fe1 C2 H2 124.00 . . . no
Fe1 C4 H4 124.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Fe1 C5 H5 124.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7C 110.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
C6 C8 H8C 110.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C6 C9 H9A 110.00 . . . no
C6 C9 H9B 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 110.00 . . . no
C10 C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
C10 C12 H12A 110.00 . . . no
H12B C12 H12C 109.00 . . . no
C10 C13 H13C 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 109.00 . . . no
Hg1 C14 C15 123.1(2) . . . yes
Hg1 C14 C19 118.9(2) . . . yes
C15 C14 C19 118.0(3) . . . no
Hg2 C15 C14 121.0(2) . . . yes
Hg2 C15 C16 120.5(2) . . . yes
C14 C15 C16 118.5(3) . . . no
F1 C16 C15 120.0(3) . . . yes
F1 C16 C17 117.5(3) . . . yes
C15 C16 C17 122.5(3) . . . no
F2 C17 C16 121.4(3) . . . yes
F2 C17 C18 119.4(3) . . . yes
C16 C17 C18 119.3(3) . . . no
F3 C18 C17 120.4(3) . . . yes
F3 C18 C19 120.6(3) . . . yes
C17 C18 C19 119.1(3) . . . no
F4 C19 C14 120.1(3) . . . yes
F4 C19 C18 117.3(3) . . . yes
C14 C19 C18 122.6(3) . . . no
Hg2 C20 C21 121.9(2) . . . yes
Hg2 C20 C25 120.0(2) . . . yes
C21 C20 C25 118.0(3) . . . no
Hg3 C21 C20 121.9(2) . . . yes
Hg3 C21 C22 119.8(2) . . . yes
C20 C21 C22 118.1(3) . . . no
F5 C22 C21 120.0(3) . . . yes
F5 C22 C23 117.2(3) . . . yes
C21 C22 C23 122.8(3) . . . no
F6 C23 C22 121.1(3) . . . yes
F6 C23 C24 119.8(3) . . . yes
C22 C23 C24 119.1(3) . . . no
F7 C24 C23 120.0(3) . . . yes
F7 C24 C25 121.4(3) . . . yes
C23 C24 C25 118.6(3) . . . no
F8 C25 C20 119.9(3) . . . yes
F8 C25 C24 116.7(3) . . . yes
C20 C25 C24 123.4(3) . . . no
Hg3 C26 C27 122.0(2) . . . yes
Hg3 C26 C31 120.3(2) . . . yes
C27 C26 C31 117.7(3) . . . no
Hg1 C27 C26 121.9(2) . . . yes
Hg1 C27 C28 119.6(2) . . . yes
C26 C27 C28 118.5(3) . . . no
F9 C28 C27 120.4(3) . . . yes
F9 C28 C29 116.7(2) . . . yes
C27 C28 C29 122.9(3) . . . no
F10 C29 C28 121.7(3) . . . yes
F10 C29 C30 119.9(3) . . . yes
C28 C29 C30 118.4(3) . . . no
F11 C30 C29 119.1(3) . . . yes
F11 C30 C31 121.2(3) . . . yes
C29 C30 C31 119.7(4) . . . no
F12 C31 C26 120.1(3) . . . yes
F12 C31 C30 117.1(3) . . . yes
C26 C31 C30 122.8(3) . . . 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
P3 Fe1 P1 P2 -38.04(4) . . . . no
P4 Fe1 P1 P2 -90.74(4) . . . . no
P5 Fe1 P1 P2 -130.37(5) . . . . no
C1 Fe1 P1 P2 74.62(11) . . . . no
C2 Fe1 P1 P2 80.0(3) . . . . no
C3 Fe1 P1 P2 165.21(13) . . . . no
C4 Fe1 P1 P2 147.46(8) . . . . no
C5 Fe1 P1 P2 108.30(8) . . . . no
P2 Fe1 P1 P5 130.37(5) . . . . no
P3 Fe1 P1 P5 92.33(4) . . . . no
P4 Fe1 P1 P5 39.63(4) . . . . no
C1 Fe1 P1 P5 -155.01(11) . . . . no
C2 Fe1 P1 P5 -149.6(3) . . . . no
C3 Fe1 P1 P5 -64.42(13) . . . . no
C4 Fe1 P1 P5 -82.17(8) . . . . no
C5 Fe1 P1 P5 -121.32(8) . . . . no
P3 Fe1 C2 C3 -130.04(15) . . . . no
P4 Fe1 C2 C3 -76.81(17) . . . . no
P5 Fe1 C2 C3 -23.4(3) . . . . no
C1 Fe1 C2 C3 120.5(3) . . . . no
C4 Fe1 C2 C3 37.95(16) . . . . no
C5 Fe1 C2 C3 81.97(18) . . . . no
P3 Fe1 P2 P1 128.84(5) . . . . no
P4 Fe1 P2 P1 90.06(4) . . . . no
P5 Fe1 P2 P1 37.50(4) . . . . no
C1 Fe1 P2 P1 -122.36(10) . . . . no
C2 Fe1 P2 P1 -155.51(11) . . . . no
C4 Fe1 P2 P1 -64.03(14) . . . . no
C5 Fe1 P2 P1 -83.22(8) . . . . no
P1 Fe1 P2 P3 -128.84(5) . . . . no
P4 Fe1 P2 P3 -38.79(4) . . . . no
P5 Fe1 P2 P3 -91.34(4) . . . . no
C1 Fe1 P2 P3 108.80(10) . . . . no
C2 Fe1 P2 P3 75.65(11) . . . . no
C4 Fe1 P2 P3 167.13(14) . . . . no
C5 Fe1 P2 P3 147.94(8) . . . . no
P4 Fe1 C3 C4 -129.10(14) . . . . no
P5 Fe1 C3 C4 -76.00(15) . . . . no
C1 Fe1 C3 C4 81.46(18) . . . . no
P1 Fe1 P3 P2 38.38(4) . . . . no
P4 Fe1 P3 P2 128.06(5) . . . . no
P5 Fe1 P3 P2 91.36(4) . . . . no
C1 Fe1 P3 P2 -83.56(9) . . . . no
C2 Fe1 P3 P2 -122.82(9) . . . . no
C3 Fe1 P3 P2 -157.23(9) . . . . no
C5 Fe1 P3 P2 -63.61(14) . . . . no
P1 Fe1 P3 P4 -89.68(4) . . . . no
P2 Fe1 P3 P4 -128.06(5) . . . . no
P5 Fe1 P3 P4 -36.70(4) . . . . no
C1 Fe1 P3 P4 148.38(9) . . . . no
C2 Fe1 P3 P4 109.12(9) . . . . no
C3 Fe1 P3 P4 74.71(9) . . . . no
C5 Fe1 P3 P4 168.33(14) . . . . no
C1 Fe1 P5 P4 -156.1(2) . . . . no
C2 Fe1 P5 P4 -71.62(17) . . . . no
C3 Fe1 P5 P4 -86.82(8) . . . . no
P1 Fe1 P4 P3 91.35(4) . . . . no
P2 Fe1 P4 P3 38.52(4) . . . . no
P5 Fe1 P4 P3 131.24(5) . . . . no
C1 Fe1 P4 P3 -64.97(16) . . . . no
C2 Fe1 P4 P3 -85.10(10) . . . . no
C3 Fe1 P4 P3 -123.50(8) . . . . no
C4 Fe1 P4 P3 -158.24(9) . . . . no
P1 Fe1 P4 P5 -39.89(4) . . . . no
P2 Fe1 P4 P5 -92.72(4) . . . . no
P3 Fe1 P4 P5 -131.24(5) . . . . no
C1 Fe1 P4 P5 163.79(15) . . . . no
C2 Fe1 P4 P5 143.66(10) . . . . no
C3 Fe1 P4 P5 105.26(8) . . . . no
C4 Fe1 P4 P5 70.52(9) . . . . no
P1 Fe1 C4 C5 -77.69(15) . . . . no
P2 Fe1 C4 C5 -29.1(2) . . . . no
P4 Fe1 C4 C5 -178.79(12) . . . . no
P2 Fe1 P5 P1 -37.43(4) . . . . no
P3 Fe1 P5 P1 -89.76(4) . . . . no
P4 Fe1 P5 P1 -126.55(5) . . . . no
C1 Fe1 P5 P1 77.4(2) . . . . no
C2 Fe1 P5 P1 161.83(17) . . . . no
C3 Fe1 P5 P1 146.64(8) . . . . no
C4 Fe1 P5 P1 108.41(8) . . . . no
C5 Fe1 P5 P1 74.55(9) . . . . no
P1 Fe1 P5 P4 126.55(5) . . . . no
P2 Fe1 P5 P4 89.12(4) . . . . no
P3 Fe1 P5 P4 36.79(4) . . . . no
P3 Fe1 C5 C1 -30.3(2) . . . . no
P5 Fe1 C5 C1 178.33(13) . . . . no
C2 Fe1 C5 C1 38.14(16) . . . . no
C4 Fe1 P5 P4 -125.04(8) . . . . no
C5 Fe1 P5 P4 -158.91(9) . . . . no
P1 Fe1 C1 C2 176.94(15) . . . . no
P2 Fe1 C1 C2 -132.41(17) . . . . no
P3 Fe1 C1 C2 -80.13(18) . . . . no
P4 Fe1 C1 C2 -30.5(3) . . . . no
P5 Fe1 C1 C2 113.4(2) . . . . no
C3 Fe1 C1 C2 36.39(17) . . . . no
C4 Fe1 C1 C2 79.49(19) . . . . no
C5 Fe1 C1 C2 117.4(2) . . . . no
P1 Fe1 C1 C5 59.58(17) . . . . no
P2 Fe1 C1 C5 110.23(15) . . . . no
P3 Fe1 C1 C5 162.51(14) . . . . no
P4 Fe1 C1 C5 -147.90(15) . . . . no
P5 Fe1 C1 C5 -3.9(3) . . . . no
C2 Fe1 C1 C5 -117.4(2) . . . . no
C3 Fe1 C1 C5 -80.98(16) . . . . no
C4 Fe1 C1 C5 -37.87(15) . . . . no
P1 Fe1 C1 C10 -60.6(4) . . . . no
P2 Fe1 C1 C10 -9.9(3) . . . . no
P3 Fe1 C1 C10 42.4(4) . . . . no
P4 Fe1 C1 C10 91.9(3) . . . . no
P5 Fe1 C1 C10 -124.1(3) . . . . no
C2 Fe1 C1 C10 122.5(4) . . . . no
C3 Fe1 C1 C10 158.9(4) . . . . no
C4 Fe1 C1 C10 -158.0(4) . . . . no
C5 Fe1 C1 C10 -120.2(4) . . . . no
P2 Fe1 C5 C1 -78.41(16) . . . . no
P5 Fe1 C4 C3 111.28(14) . . . . no
C1 Fe1 C4 C3 -80.91(17) . . . . no
C2 Fe1 C4 C3 -37.70(16) . . . . no
C3 Fe1 C5 C1 81.12(17) . . . . no
C4 Fe1 C5 C1 118.6(2) . . . . no
P1 Fe1 C5 C4 110.38(14) . . . . no
P2 Fe1 C5 C4 163.02(13) . . . . no
P3 Fe1 C5 C4 -148.87(13) . . . . no
P1 Fe1 C3 C2 -145.31(16) . . . . no
P3 Fe1 C3 C2 62.12(18) . . . . no
P4 Fe1 C3 C2 112.85(17) . . . . no
P5 Fe1 C3 C2 165.95(16) . . . . no
P1 Fe1 C4 C3 163.74(13) . . . . no
P2 Fe1 C4 C3 -147.66(13) . . . . no
P4 Fe1 C4 C3 62.64(16) . . . . no
C5 Fe1 C3 C2 -80.10(18) . . . . no
P1 Fe1 C3 C4 -27.3(2) . . . . no
P3 Fe1 C3 C4 -179.83(13) . . . . no
P1 Fe1 C2 C1 -7.4(4) . . . . no
P2 Fe1 C2 C1 58.7(2) . . . . no
P3 Fe1 C2 C1 109.51(18) . . . . no
P4 Fe1 C2 C1 162.74(16) . . . . no
P5 Fe1 C2 C1 -143.83(16) . . . . no
C3 Fe1 C2 C1 -120.5(3) . . . . no
C4 Fe1 C2 C1 -82.5(2) . . . . no
C5 Fe1 C2 C1 -38.48(18) . . . . no
P1 Fe1 C2 C3 113.1(2) . . . . no
P2 Fe1 C2 C3 179.20(12) . . . . no
C4 Fe1 C3 C6 118.6(3) . . . . no
P1 Fe1 C5 C1 -131.06(15) . . . . no
C5 Fe1 C3 C6 156.6(3) . . . . no
P1 Fe1 C3 C6 91.4(3) . . . . no
P3 Fe1 C3 C6 -61.2(3) . . . . no
P5 Fe1 C5 C4 59.76(16) . . . . no
C1 Fe1 C5 C4 -118.6(2) . . . . no
C5 Fe1 C4 C3 -118.6(2) . . . . no
C2 Fe1 C3 C4 118.1(2) . . . . no
C5 Fe1 C3 C4 37.96(15) . . . . no
C3 Fe1 C5 C4 -37.45(15) . . . . no
C2 Fe1 C5 C4 -80.42(17) . . . . no
C1 Fe1 C3 C2 -36.60(19) . . . . no
P4 Fe1 C3 C6 -10.5(3) . . . . no
C3 Fe1 C4 C5 118.6(2) . . . . no
P5 Fe1 C3 C6 42.6(3) . . . . no
C4 Fe1 C3 C2 -118.1(2) . . . . no
C2 Fe1 C3 C6 -123.3(3) . . . . no
C2 Fe1 C4 C5 80.87(17) . . . . no
C1 Fe1 C3 C6 -159.9(3) . . . . no
C1 Fe1 C4 C5 37.66(16) . . . . no
P5 Fe1 C4 C5 -130.16(14) . . . . no
P5 P1 P2 Fe1 -46.89(4) . . . . no
P2 P1 P5 Fe1 47.11(4) . . . . no
Fe1 P1 P5 P4 -48.45(4) . . . . no
Fe1 P1 P2 P3 46.70(4) . . . . no
P2 P1 P5 P4 -1.33(6) . . . . no
P5 P1 P2 P3 -0.19(6) . . . . no
Fe1 P2 P3 P4 47.87(4) . . . . no
P1 P2 P3 Fe1 -46.22(4) . . . . no
P1 P2 P3 P4 1.66(6) . . . . no
P2 P3 P4 P5 -2.55(6) . . . . no
Fe1 P3 P4 P5 45.67(4) . . . . no
P2 P3 P4 Fe1 -48.21(4) . . . . no
P3 P4 P5 Fe1 -45.57(4) . . . . no
P3 P4 P5 P1 2.37(6) . . . . no
Fe1 P4 P5 P1 47.94(4) . . . . no
Fe1 C1 C2 C3 -61.26(19) . . . . no
C5 C1 C2 Fe1 59.06(19) . . . . no
Fe1 C1 C5 C4 60.66(19) . . . . no
C10 C1 C5 Fe1 133.0(3) . . . . no
C10 C1 C5 C4 -166.3(3) . . . . no
C5 C1 C2 C3 -2.2(3) . . . . no
C10 C1 C2 Fe1 -133.7(3) . . . . no
C10 C1 C2 C3 165.1(3) . . . . no
C2 C1 C5 Fe1 -59.52(19) . . . . no
C2 C1 C5 C4 1.1(3) . . . . no
C2 C1 C10 C11 -81.7(4) . . . . no
C2 C1 C10 C12 36.5(4) . . . . no
C2 C1 C10 C13 159.8(3) . . . . no
C5 C1 C10 C11 83.1(3) . . . . no
C5 C1 C10 C12 -158.7(3) . . . . no
C5 C1 C10 C13 -35.4(4) . . . . no
Fe1 C1 C10 C13 61.0(4) . . . . no
Fe1 C1 C10 C11 179.5(3) . . . . no
Fe1 C1 C10 C12 -62.4(4) . . . . no
Fe1 C2 C3 C6 133.4(3) . . . . no
C1 C2 C3 C6 -165.6(3) . . . . no
C1 C2 C3 Fe1 60.99(19) . . . . no
C1 C2 C3 C4 2.4(3) . . . . no
Fe1 C2 C3 C4 -58.61(18) . . . . no
C4 C3 C6 C8 162.7(2) . . . . no
C4 C3 C6 C9 39.0(4) . . . . no
Fe1 C3 C6 C8 67.8(3) . . . . no
Fe1 C3 C4 C5 -60.55(19) . . . . no
C2 C3 C4 Fe1 58.96(18) . . . . no
C2 C3 C4 C5 -1.6(3) . . . . no
C6 C3 C4 Fe1 -132.6(3) . . . . no
C6 C3 C4 C5 166.9(2) . . . . no
Fe1 C3 C6 C7 -174.1(2) . . . . no
C2 C3 C6 C8 -31.4(4) . . . . no
Fe1 C3 C6 C9 -56.0(4) . . . . no
C2 C3 C6 C7 86.8(3) . . . . no
C2 C3 C6 C9 -155.1(3) . . . . no
C4 C3 C6 C7 -79.1(3) . . . . no
C3 C4 C5 C1 0.3(3) . . . . no
Fe1 C4 C5 C1 -61.68(19) . . . . no
C3 C4 C5 Fe1 61.97(18) . . . . no
Hg1 C14 C15 Hg2 3.0(3) . . . . no
Hg1 C14 C15 C16 -178.2(2) . . . . no
C19 C14 C15 Hg2 -179.7(2) . . . . no
C19 C14 C15 C16 -0.9(4) . . . . no
Hg1 C14 C19 F4 -1.2(4) . . . . no
Hg1 C14 C19 C18 177.4(3) . . . . no
C15 C14 C19 F4 -178.7(3) . . . . no
C15 C14 C19 C18 0.0(5) . . . . no
Hg2 C15 C16 F1 0.2(4) . . . . no
Hg2 C15 C16 C17 179.6(2) . . . . no
C14 C15 C16 F1 -178.6(3) . . . . no
C14 C15 C16 C17 0.8(5) . . . . no
F1 C16 C17 F2 -0.2(5) . . . . no
F1 C16 C17 C18 179.6(3) . . . . no
C15 C16 C17 F2 -179.6(3) . . . . no
C15 C16 C17 C18 0.2(5) . . . . no
F2 C17 C18 F3 -0.5(5) . . . . no
F2 C17 C18 C19 178.7(3) . . . . no
C16 C17 C18 F3 179.7(3) . . . . no
C16 C17 C18 C19 -1.1(5) . . . . no
F3 C18 C19 F4 -1.1(5) . . . . no
F3 C18 C19 C14 -179.8(3) . . . . no
C17 C18 C19 F4 179.7(3) . . . . no
C17 C18 C19 C14 1.0(5) . . . . no
Hg2 C20 C21 Hg3 -1.3(4) . . . . no
Hg2 C20 C21 C22 -176.3(2) . . . . no
C25 C20 C21 Hg3 175.8(2) . . . . no
C25 C20 C21 C22 0.8(5) . . . . no
Hg2 C20 C25 F8 -1.7(4) . . . . no
Hg2 C20 C25 C24 177.4(3) . . . . no
C21 C20 C25 F8 -178.9(3) . . . . no
C21 C20 C25 C24 0.2(5) . . . . no
Hg3 C21 C22 F5 2.5(4) . . . . no
Hg3 C21 C22 C23 -177.0(3) . . . . no
C20 C21 C22 F5 177.6(3) . . . . no
C20 C21 C22 C23 -1.8(5) . . . . no
F5 C22 C23 F6 1.3(5) . . . . no
F5 C22 C23 C24 -177.7(3) . . . . no
C21 C22 C23 F6 -179.3(3) . . . . no
C21 C22 C23 C24 1.8(5) . . . . no
F6 C23 C24 F7 1.3(5) . . . . no
F6 C23 C24 C25 -179.6(3) . . . . no
C22 C23 C24 F7 -179.7(3) . . . . no
C22 C23 C24 C25 -0.7(5) . . . . no
F7 C24 C25 F8 -2.2(5) . . . . no
F7 C24 C25 C20 178.8(3) . . . . no
C23 C24 C25 F8 178.8(3) . . . . no
C23 C24 C25 C20 -0.3(5) . . . . no
Hg3 C26 C27 Hg1 3.6(4) . . . . no
Hg3 C26 C27 C28 -178.3(2) . . . . no
C31 C26 C27 Hg1 -178.5(2) . . . . no
C31 C26 C27 C28 -0.4(5) . . . . no
Hg3 C26 C31 F12 -0.5(4) . . . . no
Hg3 C26 C31 C30 179.3(3) . . . . no
C27 C26 C31 F12 -178.5(3) . . . . no
C27 C26 C31 C30 1.4(5) . . . . no
Hg1 C27 C28 F9 -2.0(4) . . . . no
Hg1 C27 C28 C29 176.6(3) . . . . no
C26 C27 C28 F9 179.9(3) . . . . no
C26 C27 C28 C29 -1.6(5) . . . . no
F9 C28 C29 F10 1.6(5) . . . . no
F9 C28 C29 C30 -178.9(3) . . . . no
C27 C28 C29 F10 -177.0(3) . . . . no
C27 C28 C29 C30 2.5(5) . . . . no
F10 C29 C30 F11 -2.3(5) . . . . no
F10 C29 C30 C31 178.1(3) . . . . no
C28 C29 C30 F11 178.2(3) . . . . no
C28 C29 C30 C31 -1.4(5) . . . . no
F11 C30 C31 F12 -0.2(5) . . . . no
F11 C30 C31 C26 180.0(3) . . . . no
C29 C30 C31 F12 179.4(3) . . . . no
C29 C30 C31 C26 -0.5(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
Hg1 P4 3.3589(8) . 2_666 no
Hg1 P1 3.2473(8) . . no
Hg2 P1 3.2744(8) . . no
Hg3 C16 3.431(3) . 2_576 no
Hg3 C15 3.434(3) . 2_576 no
Hg3 P1 3.4699(8) . . no
P1 P3 3.3849(12) . . no
P1 P4 3.3630(12) . . no
P1 Hg3 3.4699(8) . . no
P1 Hg1 3.2473(8) . . no
P1 Hg2 3.2744(8) . . no
P1 C14 3.699(3) . . no
P1 C4 3.569(3) . . no
P1 C5 3.281(3) . . no
P1 P4 3.7420(12) . 2_666 no
P2 C1 3.372(3) . . no
P2 P4 3.4048(12) . . no
P2 P5 3.4576(12) . . no
P2 F3 3.285(2) . 2_566 no
P2 C15 3.624(3) . . no
P2 C5 3.618(3) . . no
P2 C13 3.574(4) . . no
P3 P5 3.4431(12) . . no
P3 C27 3.665(3) . 2_666 no
P3 C28 3.426(3) . 2_666 no
P3 P1 3.3849(12) . . no
P3 P5 3.7255(12) . 2_666 no
P3 C1 3.657(3) . . no
P3 C2 3.384(3) . . no
P4 P2 3.4048(12) . . no
P4 C2 3.669(3) . . no
P4 C3 3.394(3) . . no
P4 P1 3.3630(12) . . no
P4 P1 3.7420(12) . 2_666 no
P4 Hg1 3.3589(8) . 2_666 no
P5 F2 3.325(2) . 1_655 no
P5 C3 3.619(3) . . no
P5 C4 3.274(3) . . no
P5 P3 3.7255(12) . 2_666 no
P5 P2 3.4576(12) . . no
P5 P3 3.4431(12) . . no
P2 H12C 3.1300 . . no
P2 H13A 2.7600 . . no
P4 H9C 3.0200 . . no
P4 H8A 2.9400 . . no
P5 H9C 3.1100 . . no
F1 F2 2.706(3) . . no
F1 C26 3.345(4) . 2_576 no
F2 F3 2.709(3) . . no
F2 F1 2.706(3) . . no
F2 P5 3.325(2) . 1_455 no
F3 P2 3.285(2) . 2_566 no
F3 C17 3.161(4) . 2_566 no
F3 F2 2.709(3) . . no
F3 F4 2.687(3) . . no
F4 C22 3.352(4) . 2_576 no
F4 F3 2.687(3) . . no
F4 C23 3.203(4) . 2_576 no
F5 F11 2.766(3) . 2_676 no
F5 C30 3.017(4) . 2_676 no
F5 F6 2.692(3) . . no
F5 C18 3.216(4) . 2_576 no
F6 F5 2.692(3) . . no
F6 F7 3.137(3) . 2_585 no
F6 C12 3.329(4) . 1_565 no
F6 F7 2.716(3) . . no
F7 F7 2.952(3) . 2_585 no
F7 F8 2.686(3) . . no
F7 F6 3.137(3) . 2_585 no
F7 F6 2.716(3) . . no
F8 F9 3.113(3) . 2_576 no
F8 F7 2.686(3) . . no
F9 C8 3.188(4) . 2_666 no
F9 F8 3.113(3) . 2_576 no
F9 F10 2.694(3) . . no
F10 F11 2.698(3) . . no
F10 F9 2.694(3) . . no
F11 C22 3.032(4) . 2_676 no
F11 F10 2.698(3) . . no
F11 C4 3.212(3) . 2_676 no
F11 F5 2.766(3) . 2_676 no
F11 F12 2.698(3) . . no
F12 F11 2.698(3) . . no
F12 F12 2.984(3) . 2_676 no
F2 H9C 2.7400 . 1_455 no
F4 H8A 2.8400 . 2_666 no
F8 H13C 2.7400 . . no
F8 H11B 2.4900 . 2_575 no
F9 H8A 2.5800 . 2_666 no
F10 H2 2.8600 . 1_556 no
F10 H11C 2.6000 . 1_556 no
F11 H4 2.3400 . 2_676 no
C1 P2 3.372(3) . . no
C1 P3 3.657(3) . . no
C1 C4 2.314(4) . . no
C1 C3 2.335(4) . . no
C2 P4 3.669(3) . . no
C2 P3 3.384(3) . . no
C2 C6 2.630(4) . . no
C2 C4 2.265(4) . . no
C2 C5 2.268(4) . . no
C2 C10 2.629(4) . . no
C3 C5 2.310(4) . . no
C3 P5 3.619(3) . . no
C3 P4 3.394(3) . . no
C3 C1 2.335(4) . . no
C4 P5 3.274(3) . . no
C4 C6 2.603(4) . . no
C4 P1 3.569(3) . . no
C4 C1 2.314(4) . . no
C4 C2 2.265(4) . . no
C4 F11 3.212(3) . 2_676 no
C4 C7 3.522(4) . 2_675 no
C5 C10 2.624(4) . . no
C5 C2 2.268(4) . . no
C5 C7 3.468(4) . 2_675 no
C5 P2 3.618(3) . . no
C5 C3 2.310(4) . . no
C5 P1 3.281(3) . . no
C7 C5 3.468(4) . 2_675 no
C7 C4 3.522(4) . 2_675 no
C8 F9 3.188(4) . 2_666 no
C12 F6 3.329(4) . 1_545 no
C13 P2 3.574(4) . . no
C14 P1 3.699(3) . . no
C14 C21 3.435(4) . 2_576 no
C15 Hg3 3.434(3) . 2_576 no
C15 P2 3.624(3) . . no
C16 Hg3 3.431(3) . 2_576 no
C17 F3 3.161(4) . 2_566 no
C17 C18 3.416(5) . 2_566 no
C18 C22 3.459(4) . 2_576 no
C18 C17 3.416(5) . 2_566 no
C18 C18 3.459(5) . 2_566 no
C18 F5 3.216(4) . 2_576 no
C19 C22 3.299(5) . 2_576 no
C19 C21 3.407(5) . 2_576 no
C21 C19 3.407(5) . 2_576 no
C21 C14 3.435(4) . 2_576 no
C22 F4 3.352(4) . 2_576 no
C22 C19 3.299(5) . 2_576 no
C22 C18 3.459(4) . 2_576 no
C22 F11 3.032(4) . 2_676 no
C23 F4 3.203(4) . 2_576 no
C26 F1 3.345(4) . 2_576 no
C27 P3 3.665(3) . 2_666 no
C28 P3 3.426(3) . 2_666 no
C30 F5 3.017(4) . 2_676 no
C1 H5 2.1100 . . no
C1 H2 2.0900 . . no
C2 H8C 2.8000 . . no
C2 H12A 2.7400 . . no
C2 H11C 2.9900 . . no
C2 H7A 3.0800 . . no
C3 H4 2.1000 . . no
C3 H2 2.0900 . . no
C4 H9A 2.7600 . . no
C4 H7C 2.9400 . . no
C4 H7C 2.9900 . 2_675 no
C4 H5 2.1000 . . no
C5 H4 2.1000 . . no
C5 H7C 3.0100 . 2_675 no
C5 H13C 2.7800 . . no
C5 H11A 3.0300 . . no
C8 H2 2.8500 . . no
C9 H4 2.8700 . . no
C12 H2 2.8600 . . no
C13 H5 2.8800 . . no
C20 H5 2.8100 . . no
C24 H7B 3.0400 . 2_675 no
C29 H11C 2.8400 . 1_556 no
H2 H12A 2.3000 . . no
H2 H8C 2.3700 . . no
H2 F10 2.8600 . 1_554 no
H2 C8 2.8500 . . no
H2 C12 2.8600 . . no
H4 H9A 2.3300 . . no
H4 F11 2.3400 . 2_676 no
H4 C9 2.8700 . . no
H5 H13C 2.3500 . . no
H5 C13 2.8800 . . no
H5 C20 2.8100 . . no
H7A C2 3.0800 . . no
H7A H8C 2.4700 . . no
H7B C24 3.0400 . 2_675 no
H7B H9B 2.4800 . . no
H7B H8B 2.5100 . . no
H7C H9A 2.4800 . . no
H7C C4 2.9900 . 2_675 no
H7C C5 3.0100 . 2_675 no
H7C C4 2.9400 . . no
H8A P4 2.9400 . . no
H8A F4 2.8400 . 2_666 no
H8A F9 2.5800 . 2_666 no
H8A H9C 2.5500 . . no
H8B H9B 2.4600 . . no
H8B H7B 2.5100 . . no
H8C C2 2.8000 . . no
H8C H2 2.3700 . . no
H8C H7A 2.4700 . . no
H9A C4 2.7600 . . no
H9A H4 2.3300 . . no
H9A H7C 2.4800 . . no
H9B H7B 2.4800 . . no
H9B H8B 2.4600 . . no
H9C P4 3.0200 . . no
H9C P5 3.1100 . . no
H9C F2 2.7400 . 1_655 no
H9C H8A 2.5500 . . no
H11A C5 3.0300 . . no
H11A H13C 2.4800 . . no
H11B H12B 2.4700 . . no
H11B H13B 2.5000 . . no
H11B F8 2.4900 . 2_575 no
H11C F10 2.6000 . 1_554 no
H11C C2 2.9900 . . no
H11C C29 2.8400 . 1_554 no
H11C H12A 2.5300 . . no
H12A H2 2.3000 . . no
H12A H11C 2.5300 . . no
H12A C2 2.7400 . . no
H12B H11B 2.4700 . . no
H12B H13B 2.5000 . . no
H12C H13A 2.5000 . . no
H12C P2 3.1300 . . no
H13A P2 2.7600 . . no
H13A H12C 2.5000 . . no
H13B H12B 2.5000 . . no
H13B H11B 2.5000 . . no
H13C F8 2.7400 . . no
H13C H5 2.3500 . . no
H13C H11A 2.4800 . . no
H13C C5 2.7800 . . 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)
#
C4 H4 F11 0.9300 2.3400 3.212(3) 156.00 2_676 yes
C11 H11B F8 0.9600 2.4900 3.382(4) 154.00 2_575 yes
C13 H13A P2 0.9600 2.7600 3.574(4) 143.00 . yes


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012620'
#######################################################################
#
#                 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         '2(C18 F12 Hg3), 2(C17 H29 Fe P5), 3(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C73 H64 Cl6 F24 Fe2 Hg6 P10'
_chemical_formula_iupac          ?
_chemical_formula_weight         3234.88
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   12.3145(3)
_cell_length_b                   26.4751(6)
_cell_length_c                   14.4338(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.168(2)
_cell_angle_gamma                90
_cell_volume                     4496.14(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    15569
_cell_measurement_theta_min      3.4110
_cell_measurement_theta_max      29.8170
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.2629
_exptl_crystal_size_mid          0.2032
_exptl_crystal_size_min          0.1631
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3004
_exptl_absorpt_coefficient_mu    10.963
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_T_max  0.369
_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_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            39551
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             19613
# number of observed reflections (> n sig(I))
_reflns_number_gt                16576
_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    'PLATON (Spek, 1990)'
_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)+(0.0062P)²]         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 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.058(3)


_chemical_absolute_configuration ad

_refine_ls_number_reflns         19613
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.122

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

# 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 0.37588(7) 0.78391(3) 0.05257(6) 1.000 0.0124(3) . .
P1 P Uani 0.49751(14) 0.79975(7) -0.04471(11) 1.000 0.0222(6) . .
P2 P Uani 0.40127(17) 0.86214(7) -0.02211(12) 1.000 0.0245(6) . .
P3 P Uani 0.23339(15) 0.83615(7) -0.05083(12) 1.000 0.0269(6) . .
P4 P Uani 0.22710(15) 0.75870(8) -0.08490(12) 1.000 0.0261(6) . .
P5 P Uani 0.39171(16) 0.73639(7) -0.08421(12) 1.000 0.0232(6) . .
C37 C Uani 0.3071(5) 0.7525(2) 0.1610(4) 1.000 0.0135(17) . .
C38 C Uani 0.4073(5) 0.7236(2) 0.1560(4) 1.000 0.0129(17) . .
C39 C Uani 0.4983(5) 0.7590(2) 0.1762(4) 1.000 0.0143(17) . .
C40 C Uani 0.4616(5) 0.8079(2) 0.1956(4) 1.000 0.0144(17) . .
C41 C Uani 0.3458(5) 0.8036(2) 0.1827(4) 1.000 0.0146(17) . .
C42 C Uani 0.1876(5) 0.7383(2) 0.1672(4) 1.000 0.018(2) . .
C43 C Uani 0.2050(5) 0.7294(2) 0.2771(4) 1.000 0.020(2) . .
C44 C Uani 0.1314(5) 0.6920(2) 0.1088(4) 1.000 0.025(2) . .
C45 C Uani 0.1084(5) 0.7839(3) 0.1380(4) 1.000 0.022(2) . .
C46 C Uani 0.4304(5) 0.6667(2) 0.1516(4) 1.000 0.020(2) . .
C47 C Uani 0.4167(6) 0.6416(2) 0.2443(5) 1.000 0.029(3) . .
C48 C Uani 0.3525(6) 0.6394(2) 0.0616(5) 1.000 0.030(3) . .
C49 C Uani 0.5510(6) 0.6585(2) 0.1505(5) 1.000 0.029(2) . .
C50 C Uani 0.5355(5) 0.8522(2) 0.2426(4) 1.000 0.0167(19) . .
C51 C Uani 0.6381(5) 0.8604(3) 0.2036(5) 1.000 0.028(2) . .
C52 C Uani 0.4683(5) 0.9012(2) 0.2342(4) 1.000 0.026(2) . .
C53 C Uani 0.5822(6) 0.8376(3) 0.3520(4) 1.000 0.035(2) . .
Fe2 Fe Uani 0.23091(7) 0.94040(3) 0.62230(6) 1.000 0.0133(3) . .
P6 P Uani 0.10904(14) 0.92719(7) 0.71985(12) 1.000 0.0237(6) . .
P7 P Uani 0.19269(17) 0.86263(7) 0.69094(12) 1.000 0.0274(6) . .
P8 P Uani 0.36487(16) 0.88224(7) 0.71795(12) 1.000 0.0271(6) . .
P9 P Uani 0.38537(15) 0.95849(7) 0.76319(12) 1.000 0.0258(6) . .
P10 P Uani 0.22656(16) 0.98627(7) 0.76514(12) 1.000 0.0253(6) . .
C54 C Uani 0.3024(5) 0.9733(2) 0.5179(4) 1.000 0.0136(17) . .
C55 C Uani 0.2029(5) 1.0027(2) 0.5241(4) 1.000 0.0154(19) . .
C56 C Uani 0.1078(5) 0.9686(2) 0.5008(4) 1.000 0.0128(17) . .
C57 C Uani 0.1409(5) 0.9204(2) 0.4772(4) 1.000 0.0142(17) . .
C58 C Uani 0.2606(5) 0.9242(2) 0.4914(4) 1.000 0.0134(17) . .
C59 C Uani 0.4207(5) 0.9868(2) 0.5119(4) 1.000 0.0144(17) . .
C60 C Uani 0.4970(6) 0.9397(3) 0.5318(5) 1.000 0.025(3) . .
C61 C Uani 0.4080(6) 1.0021(3) 0.4055(4) 1.000 0.026(2) . .
C62 C Uani 0.4853(5) 1.0277(2) 0.5807(4) 1.000 0.0192(19) . .
C63 C Uani 0.1837(5) 1.0600(2) 0.5350(4) 1.000 0.018(2) . .
C64 C Uani 0.1921(6) 1.0857(3) 0.4423(5) 1.000 0.042(3) . .
C65 C Uani 0.2664(6) 1.0861(2) 0.6246(5) 1.000 0.032(3) . .
C66 C Uani 0.0643(5) 1.0688(2) 0.5440(4) 1.000 0.0209(19) . .
C67 C Uani 0.0660(5) 0.8772(2) 0.4261(4) 1.000 0.0169(19) . .
C68 C Uani -0.0386(6) 0.8709(3) 0.4618(5) 1.000 0.027(2) . .
C69 C Uani 0.1318(6) 0.8278(2) 0.4354(5) 1.000 0.029(2) . .
C70 C Uani 0.0281(6) 0.8919(3) 0.3171(4) 1.000 0.031(2) . .
Hg1 Hg Uani 0.76669(2) 0.81419(1) 0.04038(2) 1.000 0.0154(1) . .
Hg2 Hg Uani 0.62909(2) 0.82946(1) -0.21525(2) 1.000 0.0153(1) . .
Hg3 Hg Uani 0.67829(2) 0.70420(1) -0.11343(2) 1.000 0.0172(1) . .
F1 F Uani 0.6461(3) 0.94524(13) -0.2606(2) 1.000 0.0231(11) . .
F2 F Uani 0.7063(3) 1.02754(13) -0.1483(2) 1.000 0.0265(12) . .
F3 F Uani 0.7962(3) 1.01722(14) 0.0460(2) 1.000 0.0341(14) . .
F4 F Uani 0.8275(3) 0.92434(14) 0.1274(2) 1.000 0.0294(14) . .
F5 F Uani 0.6006(4) 0.62781(15) -0.2907(3) 1.000 0.0333(14) . .
F6 F Uani 0.5045(4) 0.64115(15) -0.4811(3) 1.000 0.0370(14) . .
F7 F Uani 0.4561(3) 0.73532(15) -0.5557(2) 1.000 0.0349(13) . .
F8 F Uani 0.5068(3) 0.81652(14) -0.4374(2) 1.000 0.0316(13) . .
F9 F Uani 0.8805(3) 0.77279(13) 0.2517(2) 1.000 0.0240(12) . .
F10 F Uani 0.9353(3) 0.68009(14) 0.3241(2) 1.000 0.0263(11) . .
F11 F Uani 0.8815(3) 0.59780(14) 0.2068(3) 1.000 0.0290(12) . .
F12 F Uani 0.7630(3) 0.60947(13) 0.0181(3) 1.000 0.0272(12) . .
C1 C Uani 0.7427(5) 0.8851(2) -0.0235(4) 1.000 0.0122(17) . .
C2 C Uani 0.6922(5) 0.8907(2) -0.1249(4) 1.000 0.0125(17) . .
C3 C Uani 0.6868(5) 0.9389(2) -0.1635(4) 1.000 0.016(2) . .
C4 C Uani 0.7171(5) 0.9812(2) -0.1080(4) 1.000 0.017(2) . .
C5 C Uani 0.7634(6) 0.9759(2) -0.0096(5) 1.000 0.020(2) . .
C6 C Uani 0.7763(5) 0.9277(2) 0.0303(4) 1.000 0.0160(19) . .
C7 C Uani 0.5783(5) 0.7652(2) -0.2985(4) 1.000 0.015(2) . .
C8 C Uani 0.6003(5) 0.7166(2) -0.2605(4) 1.000 0.015(2) . .
C9 C Uani 0.5751(6) 0.6758(3) -0.3217(5) 1.000 0.024(3) . .
C10 C Uani 0.5254(6) 0.6813(2) -0.4224(5) 1.000 0.024(2) . .
C11 C Uani 0.5020(6) 0.7291(3) -0.4587(5) 1.000 0.028(3) . .
C12 C Uani 0.5279(6) 0.7708(2) -0.3975(5) 1.000 0.0182(19) . .
C13 C Uani 0.7637(5) 0.6984(2) 0.0339(4) 1.000 0.0162(19) . .
C14 C Uani 0.7941(5) 0.7409(2) 0.0939(4) 1.000 0.0138(17) . .
C15 C Uani 0.8509(5) 0.7328(2) 0.1917(4) 1.000 0.0141(17) . .
C16 C Uani 0.8802(5) 0.6858(2) 0.2298(4) 1.000 0.0169(19) . .
C17 C Uani 0.8513(6) 0.6449(2) 0.1699(5) 1.000 0.0196(10) . .
C18 C Uani 0.7934(5) 0.6518(2) 0.0744(4) 1.000 0.0154(17) . .
Hg4 Hg Uani 0.83595(2) 0.91193(1) 0.62769(2) 1.000 0.0169(1) . .
Hg5 Hg Uani 0.97687(2) 0.89057(1) 0.88434(2) 1.000 0.0169(1) . .
Hg6 Hg Uani 0.92603(2) 1.01706(1) 0.78730(2) 1.000 0.0183(1) . .
F13 F Uani 0.9565(3) 0.77314(14) 0.9188(2) 1.000 0.0266(12) . .
F14 F Uani 0.8881(3) 0.69419(14) 0.7970(3) 1.000 0.0310(12) . .
F15 F Uani 0.7936(3) 0.71036(14) 0.6042(3) 1.000 0.0331(12) . .
F16 F Uani 0.7715(3) 0.80514(15) 0.5330(2) 1.000 0.0272(14) . .
F17 F Uani 1.0120(3) 1.09200(14) 0.9615(3) 1.000 0.0287(12) . .
F18 F Uani 1.1311(3) 1.07859(14) 1.1496(3) 1.000 0.0369(14) . .
F19 F Uani 1.1784(4) 0.98397(15) 1.2219(3) 1.000 0.0417(16) . .
F20 F Uani 1.1117(3) 0.90299(14) 1.1082(2) 1.000 0.0324(14) . .
F21 F Uani 0.7161(3) 0.95788(15) 0.4168(2) 1.000 0.0342(16) . .
F22 F Uani 0.6639(3) 1.05357(17) 0.3551(3) 1.000 0.0459(16) . .
F23 F Uani 0.7291(4) 1.13156(16) 0.4785(3) 1.000 0.0444(17) . .
F24 F Uani 0.8437(3) 1.11472(14) 0.6664(3) 1.000 0.0359(16) . .
C19 C Uani 0.8603(5) 0.8400(2) 0.6869(4) 1.000 0.0157(19) . .
C20 C Uani 0.9098(5) 0.8316(2) 0.7879(5) 1.000 0.0180(19) . .
C21 C Uani 0.9159(6) 0.7827(3) 0.8219(5) 1.000 0.017(2) . .
C22 C Uani 0.8795(6) 0.7411(2) 0.7610(5) 1.000 0.024(2) . .
C23 C Uani 0.8329(5) 0.7495(3) 0.6641(5) 1.000 0.023(2) . .
C24 C Uani 0.8224(5) 0.7985(3) 0.6287(5) 1.000 0.021(2) . .
C25 C Uani 1.0305(5) 0.9549(2) 0.9712(4) 1.000 0.017(2) . .
C26 C Uani 1.0062(5) 1.0029(3) 0.9333(4) 1.000 0.020(2) . .
C27 C Uani 1.0382(5) 1.0445(3) 0.9949(5) 1.000 0.023(2) . .
C28 C Uani 1.0973(6) 1.0377(3) 1.0920(5) 1.000 0.027(2) . .
C29 C Uani 1.1201(6) 0.9899(3) 1.1283(5) 1.000 0.026(2) . .
C30 C Uani 1.0872(6) 0.9490(2) 1.0676(5) 1.000 0.022(2) . .
C31 C Uani 0.8403(5) 1.0269(3) 0.6417(4) 1.000 0.019(2) . .
C32 C Uani 0.8080(5) 0.9859(2) 0.5772(5) 1.000 0.016(2) . .
C33 C Uani 0.7504(6) 0.9958(3) 0.4813(5) 1.000 0.025(2) . .
C34 C Uani 0.7238(6) 1.0449(3) 0.4478(5) 1.000 0.032(3) . .
C35 C Uani 0.7550(6) 1.0847(2) 0.5119(5) 1.000 0.027(3) . .
C36 C Uani 0.8133(6) 1.0755(3) 0.6072(5) 1.000 0.023(2) . .
Cl1 Cl Uani 0.5835(5) 0.50647(13) 0.9601(2) 1.000 0.199(3) . .
Cl2 Cl Uani 0.4888(2) 0.60245(10) 0.87729(17) 1.000 0.0698(10) . .
C71 C Uani 0.5707(7) 0.5454(3) 0.8604(4) 1.000 0.049(3) . .
Cl3 Cl Uani 0.1053(2) 0.52931(9) 0.72059(14) 1.000 0.0722(9) . .
Cl4 Cl Uani 0.1092(2) 0.62297(9) 0.82329(17) 1.000 0.0690(10) . .
C72 C Uani 0.1750(9) 0.5862(4) 0.7597(8) 1.000 0.090(5) . .
Cl5 Cl Uani 0.0436(2) 0.70197(12) 0.55042(17) 1.000 0.0866(10) . .
Cl6 Cl Uani 0.27442(18) 0.72992(8) 0.65182(14) 1.000 0.0569(8) . .
C73 C Uani 0.1302(7) 0.7263(3) 0.6553(5) 1.000 0.056(3) . .
H39 H Uiso 0.57220 0.75130 0.17670 1.000 0.0170 calc R
H41 H Uiso 0.29900 0.83040 0.18740 1.000 0.0180 calc R
H43A H Uiso 0.13250 0.72470 0.28810 1.000 0.0310 calc R
H43B H Uiso 0.24240 0.75820 0.31320 1.000 0.0310 calc R
H43C H Uiso 0.25090 0.69990 0.29790 1.000 0.0310 calc R
H44A H Uiso 0.05590 0.68810 0.11400 1.000 0.0370 calc R
H44B H Uiso 0.17530 0.66240 0.13380 1.000 0.0370 calc R
H44C H Uiso 0.12780 0.69650 0.04190 1.000 0.0370 calc R
H45A H Uiso 0.11350 0.79720 0.07760 1.000 0.0330 calc R
H45B H Uiso 0.13030 0.80940 0.18730 1.000 0.0330 calc R
H45C H Uiso 0.03160 0.77350 0.13080 1.000 0.0330 calc R
H47A H Uiso 0.43900 0.60680 0.24610 1.000 0.0430 calc R
H47B H Uiso 0.33870 0.64370 0.24380 1.000 0.0430 calc R
H47C H Uiso 0.46380 0.65870 0.30040 1.000 0.0430 calc R
H48A H Uiso 0.36590 0.65250 0.00400 1.000 0.0460 calc R
H48B H Uiso 0.27440 0.64480 0.05860 1.000 0.0460 calc R
H48C H Uiso 0.36870 0.60380 0.06650 1.000 0.0460 calc R
H49A H Uiso 0.56320 0.67570 0.09580 1.000 0.0440 calc R
H49B H Uiso 0.56450 0.62300 0.14570 1.000 0.0440 calc R
H49C H Uiso 0.60240 0.67160 0.20920 1.000 0.0440 calc R
H51A H Uiso 0.68140 0.82970 0.21040 1.000 0.0420 calc R
H51B H Uiso 0.68530 0.88680 0.23970 1.000 0.0420 calc R
H51C H Uiso 0.61160 0.86960 0.13630 1.000 0.0420 calc R
H52A H Uiso 0.43960 0.91070 0.16720 1.000 0.0380 calc R
H52B H Uiso 0.51690 0.92740 0.26970 1.000 0.0380 calc R
H52C H Uiso 0.40590 0.89630 0.26040 1.000 0.0380 calc R
H53A H Uiso 0.51980 0.83120 0.37750 1.000 0.0510 calc R
H53B H Uiso 0.62750 0.86480 0.38730 1.000 0.0510 calc R
H53C H Uiso 0.62810 0.80770 0.35850 1.000 0.0510 calc R
H56 H Uiso 0.03470 0.97720 0.50120 1.000 0.0150 calc R
H58 H Uiso 0.30580 0.89730 0.48390 1.000 0.0160 calc R
H60A H Uiso 0.48990 0.92270 0.58850 1.000 0.0380 calc R
H60B H Uiso 0.57470 0.94960 0.54210 1.000 0.0380 calc R
H60C H Uiso 0.47420 0.91730 0.47710 1.000 0.0380 calc R
H61A H Uiso 0.36310 0.97720 0.36240 1.000 0.0390 calc R
H61B H Uiso 0.48180 1.00400 0.39600 1.000 0.0390 calc R
H61C H Uiso 0.37130 1.03440 0.39220 1.000 0.0390 calc R
H62A H Uiso 0.44780 1.05960 0.56290 1.000 0.0290 calc R
H62B H Uiso 0.56160 1.02990 0.57650 1.000 0.0290 calc R
H62C H Uiso 0.48730 1.01950 0.64590 1.000 0.0290 calc R
H64A H Uiso 0.14460 1.06830 0.38680 1.000 0.0630 calc R
H64B H Uiso 0.26950 1.08490 0.44080 1.000 0.0630 calc R
H64C H Uiso 0.16740 1.12020 0.44140 1.000 0.0630 calc R
H65A H Uiso 0.27160 1.12140 0.61130 1.000 0.0480 calc R
H65B H Uiso 0.34020 1.07090 0.63840 1.000 0.0480 calc R
H65C H Uiso 0.23840 1.08220 0.67960 1.000 0.0480 calc R
H66A H Uiso 0.00870 1.05910 0.48470 1.000 0.0310 calc R
H66B H Uiso 0.05510 1.10390 0.55650 1.000 0.0310 calc R
H66C H Uiso 0.05440 1.04890 0.59660 1.000 0.0310 calc R
H68A H Uiso -0.01490 0.86130 0.52890 1.000 0.0400 calc R
H68B H Uiso -0.08710 0.84510 0.42440 1.000 0.0400 calc R
H68C H Uiso -0.07940 0.90220 0.45450 1.000 0.0400 calc R
H69A H Uiso 0.19060 0.83120 0.40440 1.000 0.0440 calc R
H69B H Uiso 0.08110 0.80120 0.40480 1.000 0.0440 calc R
H69C H Uiso 0.16540 0.82000 0.50270 1.000 0.0440 calc R
H70A H Uiso -0.01570 0.92240 0.30840 1.000 0.0470 calc R
H70B H Uiso -0.01740 0.86520 0.28000 1.000 0.0470 calc R
H70C H Uiso 0.09400 0.89700 0.29560 1.000 0.0470 calc R
H71A H Uiso 0.53080 0.52800 0.80100 1.000 0.0590 calc R
H71B H Uiso 0.64520 0.55520 0.85660 1.000 0.0590 calc R
H72A H Uiso 0.25160 0.57900 0.80010 1.000 0.1080 calc R
H72B H Uiso 0.18090 0.60490 0.70360 1.000 0.1080 calc R
H73A H Uiso 0.12680 0.70520 0.70930 1.000 0.0670 calc R
H73B H Uiso 0.10400 0.75980 0.66540 1.000 0.0670 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
Hg1 C14 2.079(5) . . yes
Hg1 C1 2.074(5) . . yes
Hg2 C2 2.082(5) . . yes
Hg2 C7 2.070(5) . . yes
Hg3 C13 2.081(6) . . yes
Hg3 C8 2.082(6) . . yes
Hg4 C19 2.073(5) . . yes
Hg4 C32 2.082(6) . . yes
Hg5 C20 2.093(6) . . yes
Hg5 C25 2.102(5) . . yes
Hg6 C31 2.071(6) . . yes
Hg6 C26 2.080(6) . . yes
Fe1 P4 2.365(2) . . yes
Fe1 C38 2.142(5) . . yes
Fe1 C39 2.075(6) . . yes
Fe1 C40 2.120(6) . . yes
Fe1 C41 2.085(6) . . yes
Fe1 P5 2.3970(19) . . yes
Fe1 P3 2.382(2) . . yes
Fe1 P2 2.398(2) . . yes
Fe1 C37 2.154(6) . . yes
Fe1 P1 2.3733(19) . . yes
Fe2 C58 2.073(6) . . yes
Fe2 C56 2.089(6) . . yes
Fe2 C57 2.127(6) . . yes
Fe2 P10 2.4070(19) . . yes
Fe2 C54 2.142(6) . . yes
Fe2 C55 2.135(5) . . yes
Fe2 P6 2.367(2) . . yes
Fe2 P7 2.391(2) . . yes
Fe2 P8 2.378(2) . . yes
Fe2 P9 2.3873(19) . . yes
Cl1 C71 1.739(7) . . yes
Cl2 C71 1.872(9) . . yes
Cl3 C72 1.743(11) . . yes
Cl4 C72 1.699(11) . . yes
Cl5 C73 1.700(8) . . yes
Cl6 C73 1.794(9) . . yes
P1 P2 2.114(3) . . yes
P1 P5 2.097(3) . . yes
P2 P3 2.101(3) . . yes
P3 P4 2.105(3) . . yes
P4 P5 2.109(3) . . yes
P6 P10 2.100(3) . . yes
P6 P7 2.100(3) . . yes
P7 P8 2.105(3) . . yes
P8 P9 2.114(3) . . yes
P9 P10 2.097(3) . . yes
F1 C3 1.352(6) . . yes
F2 C4 1.347(6) . . yes
F3 C5 1.346(7) . . yes
F4 C6 1.359(6) . . yes
F5 C9 1.353(9) . . yes
F6 C10 1.336(7) . . yes
F7 C11 1.356(7) . . yes
F8 C12 1.333(7) . . yes
F9 C15 1.348(6) . . yes
F10 C16 1.338(6) . . yes
F11 C17 1.364(7) . . yes
F12 C18 1.370(7) . . yes
F13 C21 1.363(7) . . yes
F14 C22 1.338(7) . . yes
F15 C23 1.345(8) . . yes
F16 C24 1.349(7) . . yes
F17 C27 1.351(9) . . yes
F18 C28 1.354(9) . . yes
F19 C29 1.339(8) . . yes
F20 C30 1.347(7) . . yes
F21 C33 1.349(8) . . yes
F22 C34 1.343(8) . . yes
F23 C35 1.335(7) . . yes
F24 C36 1.327(8) . . yes
C37 C38 1.472(9) . . no
C37 C41 1.438(8) . . no
C37 C42 1.547(9) . . no
C38 C39 1.424(8) . . no
C38 C46 1.538(8) . . no
C39 C40 1.426(8) . . no
C40 C41 1.387(9) . . no
C40 C50 1.516(8) . . no
C42 C44 1.532(8) . . no
C42 C43 1.555(8) . . no
C42 C45 1.531(9) . . no
C46 C49 1.506(10) . . no
C46 C48 1.547(9) . . no
C46 C47 1.547(9) . . no
C50 C51 1.543(9) . . no
C50 C53 1.561(8) . . no
C50 C52 1.524(8) . . no
C39 H39 0.9300 . . no
C41 H41 0.9300 . . no
C43 H43C 0.9600 . . no
C43 H43A 0.9600 . . no
C43 H43B 0.9600 . . no
C44 H44C 0.9600 . . no
C44 H44B 0.9600 . . no
C44 H44A 0.9600 . . no
C45 H45B 0.9600 . . no
C45 H45C 0.9600 . . no
C45 H45A 0.9600 . . no
C47 H47B 0.9600 . . no
C47 H47C 0.9600 . . no
C47 H47A 0.9600 . . no
C48 H48B 0.9600 . . no
C48 H48A 0.9600 . . no
C48 H48C 0.9600 . . no
C49 H49A 0.9600 . . no
C49 H49B 0.9600 . . no
C49 H49C 0.9600 . . no
C51 H51C 0.9600 . . no
C51 H51A 0.9600 . . no
C51 H51B 0.9600 . . no
C52 H52A 0.9600 . . no
C52 H52C 0.9600 . . no
C52 H52B 0.9600 . . no
C53 H53B 0.9600 . . no
C53 H53C 0.9600 . . no
C53 H53A 0.9600 . . no
C54 C55 1.477(9) . . no
C54 C59 1.527(9) . . no
C54 C58 1.409(8) . . no
C55 C63 1.551(8) . . no
C55 C56 1.438(8) . . no
C56 C57 1.412(8) . . no
C57 C58 1.431(9) . . no
C57 C67 1.517(8) . . no
C59 C61 1.551(8) . . no
C59 C60 1.537(10) . . no
C59 C62 1.525(8) . . no
C63 C64 1.532(9) . . no
C63 C66 1.532(9) . . no
C63 C65 1.552(9) . . no
C67 C70 1.553(8) . . no
C67 C69 1.524(8) . . no
C67 C68 1.531(10) . . no
C56 H56 0.9300 . . no
C58 H58 0.9300 . . no
C60 H60A 0.9600 . . no
C60 H60B 0.9600 . . no
C60 H60C 0.9600 . . no
C61 H61A 0.9600 . . no
C61 H61C 0.9600 . . no
C61 H61B 0.9600 . . no
C62 H62C 0.9600 . . no
C62 H62B 0.9600 . . no
C62 H62A 0.9600 . . no
C64 H64C 0.9600 . . no
C64 H64B 0.9600 . . no
C64 H64A 0.9600 . . no
C65 H65C 0.9600 . . no
C65 H65B 0.9600 . . no
C65 H65A 0.9600 . . no
C66 H66B 0.9600 . . no
C66 H66C 0.9600 . . no
C66 H66A 0.9600 . . no
C68 H68C 0.9600 . . no
C68 H68A 0.9600 . . no
C68 H68B 0.9600 . . no
C69 H69B 0.9600 . . no
C69 H69A 0.9600 . . no
C69 H69C 0.9600 . . no
C70 H70C 0.9600 . . no
C70 H70A 0.9600 . . no
C70 H70B 0.9600 . . no
C1 C2 1.419(8) . . no
C1 C6 1.363(8) . . no
C2 C3 1.386(8) . . no
C3 C4 1.363(8) . . no
C4 C5 1.373(9) . . no
C5 C6 1.390(8) . . no
C7 C12 1.388(9) . . no
C7 C8 1.394(8) . . no
C8 C9 1.372(9) . . no
C9 C10 1.408(10) . . no
C10 C11 1.368(10) . . no
C11 C12 1.391(10) . . no
C13 C18 1.368(8) . . no
C13 C14 1.402(8) . . no
C14 C15 1.395(8) . . no
C15 C16 1.365(8) . . no
C16 C17 1.366(8) . . no
C17 C18 1.364(9) . . no
C19 C20 1.422(9) . . no
C19 C24 1.378(9) . . no
C20 C21 1.379(10) . . no
C21 C22 1.398(10) . . no
C22 C23 1.364(10) . . no
C23 C24 1.386(11) . . no
C25 C26 1.381(9) . . no
C25 C30 1.369(9) . . no
C26 C27 1.397(10) . . no
C27 C28 1.387(10) . . no
C28 C29 1.367(11) . . no
C29 C30 1.377(10) . . no
C31 C32 1.409(9) . . no
C31 C36 1.384(11) . . no
C32 C33 1.381(10) . . no
C33 C34 1.392(11) . . no
C34 C35 1.380(10) . . no
C35 C36 1.373(10) . . no
C71 H71B 0.9700 . . no
C71 H71A 0.9700 . . no
C72 H72B 0.9700 . . no
C72 H72A 0.9700 . . no
C73 H73A 0.9700 . . no
C73 H73B 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
C1 Hg1 C14 175.1(2) . . . yes
C2 Hg2 C7 175.2(2) . . . yes
C8 Hg3 C13 174.6(2) . . . yes
C19 Hg4 C32 175.7(2) . . . yes
C20 Hg5 C25 173.7(2) . . . yes
C26 Hg6 C31 176.3(3) . . . yes
P1 Fe1 P5 52.16(7) . . . yes
P1 Fe1 C37 161.84(17) . . . yes
P1 Fe1 C38 121.90(18) . . . yes
P2 Fe1 P3 52.15(7) . . . yes
P2 Fe1 P4 92.19(7) . . . yes
P2 Fe1 P5 91.72(7) . . . yes
P2 Fe1 C37 142.33(16) . . . yes
P2 Fe1 C38 159.51(17) . . . yes
P2 Fe1 C39 120.22(17) . . . yes
P2 Fe1 C40 94.90(15) . . . yes
P2 Fe1 C41 105.69(16) . . . yes
P1 Fe1 P4 91.23(7) . . . yes
P3 Fe1 P5 90.73(7) . . . yes
P3 Fe1 C37 107.73(17) . . . yes
P3 Fe1 C38 144.86(18) . . . yes
P3 Fe1 C39 159.63(16) . . . yes
P3 Fe1 C40 119.95(16) . . . yes
P3 Fe1 C41 97.20(17) . . . yes
P4 Fe1 P5 52.56(7) . . . yes
P4 Fe1 C37 97.31(16) . . . yes
P4 Fe1 C38 108.07(16) . . . yes
P4 Fe1 C39 144.91(16) . . . yes
P4 Fe1 C40 160.30(18) . . . yes
P4 Fe1 C41 121.78(18) . . . yes
P5 Fe1 C37 122.74(15) . . . yes
P5 Fe1 C38 98.10(16) . . . yes
P3 Fe1 P4 52.64(7) . . . yes
P5 Fe1 C40 145.21(18) . . . yes
P5 Fe1 C41 162.25(16) . . . yes
C37 Fe1 C38 40.1(2) . . . yes
C37 Fe1 C39 66.1(2) . . . yes
C37 Fe1 C40 66.3(2) . . . yes
C37 Fe1 C41 39.6(2) . . . yes
C38 Fe1 C39 39.4(2) . . . yes
C38 Fe1 C40 67.0(2) . . . yes
C38 Fe1 C41 66.6(2) . . . yes
C39 Fe1 C40 39.7(2) . . . yes
C39 Fe1 C41 65.3(2) . . . yes
C40 Fe1 C41 38.5(2) . . . yes
P5 Fe1 C39 109.06(17) . . . yes
P1 Fe1 P2 52.59(7) . . . yes
P1 Fe1 C39 98.04(18) . . . yes
P1 Fe1 C40 107.67(18) . . . yes
P1 Fe1 P3 90.20(7) . . . yes
P1 Fe1 C41 143.11(17) . . . yes
P7 Fe2 P9 91.41(7) . . . yes
P7 Fe2 C58 107.99(16) . . . yes
P7 Fe2 P10 91.30(7) . . . yes
P7 Fe2 C54 144.46(16) . . . yes
P8 Fe2 P9 52.67(6) . . . yes
P8 Fe2 P10 90.94(7) . . . yes
P8 Fe2 C57 118.75(16) . . . yes
P8 Fe2 C58 96.69(17) . . . yes
P9 Fe2 P10 51.88(7) . . . yes
P9 Fe2 C54 97.36(17) . . . yes
P9 Fe2 C55 110.03(17) . . . yes
P9 Fe2 C56 147.35(16) . . . yes
P7 Fe2 C55 157.99(17) . . . yes
P7 Fe2 C56 118.22(17) . . . yes
P7 Fe2 C57 94.85(16) . . . yes
P10 Fe2 C55 97.98(16) . . . yes
P10 Fe2 C56 110.17(16) . . . yes
P10 Fe2 C57 146.31(18) . . . yes
P8 Fe2 C54 108.24(17) . . . yes
P8 Fe2 C55 146.52(18) . . . yes
P8 Fe2 C56 157.87(16) . . . yes
C54 Fe2 C57 67.1(2) . . . yes
C54 Fe2 C58 39.0(2) . . . yes
C55 Fe2 C56 39.8(2) . . . yes
C55 Fe2 C57 66.7(2) . . . yes
C55 Fe2 C58 65.9(2) . . . yes
C56 Fe2 C57 39.1(2) . . . yes
C56 Fe2 C58 65.7(2) . . . yes
C57 Fe2 C58 39.8(2) . . . yes
P9 Fe2 C57 160.26(18) . . . yes
P9 Fe2 C58 120.50(18) . . . yes
P10 Fe2 C54 121.01(15) . . . yes
P6 Fe2 C56 96.99(18) . . . yes
P6 Fe2 P7 52.38(7) . . . yes
P6 Fe2 P8 90.69(7) . . . yes
P6 Fe2 P9 90.49(7) . . . yes
P6 Fe2 P10 52.18(7) . . . yes
P6 Fe2 C54 160.54(17) . . . yes
P6 Fe2 C55 120.15(18) . . . yes
C54 Fe2 C55 40.4(2) . . . yes
P6 Fe2 C57 108.13(18) . . . yes
P6 Fe2 C58 145.59(18) . . . yes
P7 Fe2 P8 52.37(7) . . . yes
C54 Fe2 C56 67.1(2) . . . yes
P10 Fe2 C58 160.02(16) . . . yes
Fe1 P1 P2 64.29(7) . . . yes
Fe1 P1 P5 64.50(7) . . . yes
P2 P1 P5 109.60(11) . . . yes
P1 P2 P3 106.11(11) . . . yes
Fe1 P2 P3 63.54(8) . . . yes
Fe1 P2 P1 63.11(7) . . . yes
Fe1 P3 P2 64.31(7) . . . yes
Fe1 P3 P4 63.27(7) . . . yes
P2 P3 P4 109.35(11) . . . yes
Fe1 P4 P3 64.09(7) . . . yes
P3 P4 P5 107.62(11) . . . yes
Fe1 P4 P5 64.50(7) . . . yes
Fe1 P5 P4 62.94(7) . . . yes
P1 P5 P4 107.25(11) . . . yes
Fe1 P5 P1 63.34(7) . . . yes
P7 P6 P10 109.55(11) . . . yes
Fe2 P6 P7 64.39(7) . . . yes
Fe2 P6 P10 64.88(7) . . . yes
Fe2 P7 P8 63.49(8) . . . yes
Fe2 P7 P6 63.23(7) . . . yes
P6 P7 P8 106.79(11) . . . yes
Fe2 P8 P7 64.14(8) . . . yes
P7 P8 P9 108.35(11) . . . yes
Fe2 P8 P9 63.90(7) . . . yes
P8 P9 P10 108.19(11) . . . yes
Fe2 P9 P8 63.44(7) . . . yes
Fe2 P9 P10 64.54(7) . . . yes
P6 P10 P9 107.11(11) . . . yes
Fe2 P10 P9 63.58(7) . . . yes
Fe2 P10 P6 62.94(7) . . . yes
Fe1 C37 C38 69.5(3) . . . yes
C41 C37 C42 118.4(5) . . . no
Fe1 C37 C41 67.6(3) . . . yes
C38 C37 C42 134.6(5) . . . no
Fe1 C37 C42 136.1(4) . . . yes
C38 C37 C41 105.7(5) . . . no
Fe1 C38 C37 70.4(3) . . . yes
C39 C38 C46 120.6(5) . . . no
Fe1 C38 C39 67.7(3) . . . yes
Fe1 C38 C46 134.4(4) . . . yes
C37 C38 C46 132.8(5) . . . no
C37 C38 C39 105.6(5) . . . no
Fe1 C39 C38 72.8(3) . . . yes
C38 C39 C40 111.2(5) . . . no
Fe1 C39 C40 71.8(3) . . . yes
C41 C40 C50 125.5(5) . . . no
Fe1 C40 C50 136.7(4) . . . yes
Fe1 C40 C41 69.4(3) . . . yes
Fe1 C40 C39 68.4(3) . . . yes
C39 C40 C41 105.8(5) . . . no
C39 C40 C50 127.4(6) . . . no
Fe1 C41 C40 72.1(3) . . . yes
C37 C41 C40 111.6(5) . . . no
Fe1 C41 C37 72.8(3) . . . yes
C37 C42 C43 104.4(5) . . . no
C43 C42 C44 110.1(4) . . . no
C37 C42 C44 116.5(5) . . . no
C37 C42 C45 109.4(5) . . . no
C43 C42 C45 106.6(5) . . . no
C44 C42 C45 109.4(5) . . . no
C38 C46 C49 109.7(5) . . . no
C48 C46 C49 107.0(5) . . . no
C38 C46 C48 114.6(5) . . . no
C38 C46 C47 108.4(5) . . . no
C47 C46 C48 109.1(5) . . . no
C47 C46 C49 107.9(5) . . . no
C40 C50 C52 112.5(5) . . . no
C51 C50 C53 107.9(5) . . . no
C52 C50 C53 108.7(5) . . . no
C40 C50 C51 113.2(5) . . . no
C51 C50 C52 109.6(5) . . . no
C40 C50 C53 104.7(5) . . . no
Fe1 C39 H39 122.00 . . . no
C38 C39 H39 124.00 . . . no
C40 C39 H39 124.00 . . . no
C37 C41 H41 124.00 . . . no
C40 C41 H41 124.00 . . . no
Fe1 C41 H41 122.00 . . . no
C42 C43 H43B 109.00 . . . no
H43A C43 H43C 109.00 . . . no
C42 C43 H43C 110.00 . . . no
H43B C43 H43C 109.00 . . . no
C42 C43 H43A 109.00 . . . no
H43A C43 H43B 109.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 109.00 . . . no
C42 C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C42 C44 H44A 109.00 . . . no
C42 C44 H44B 109.00 . . . no
H45A C45 H45B 110.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 110.00 . . . no
C42 C45 H45B 109.00 . . . no
C42 C45 H45C 109.00 . . . no
C42 C45 H45A 109.00 . . . no
H47A C47 H47B 109.00 . . . no
C46 C47 H47A 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C46 C47 H47C 110.00 . . . no
C46 C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C46 C48 H48C 109.00 . . . no
C46 C48 H48A 110.00 . . . no
C46 C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H49B C49 H49C 110.00 . . . no
H49A C49 H49B 109.00 . . . no
H49A C49 H49C 109.00 . . . no
C46 C49 H49C 110.00 . . . no
C46 C49 H49A 110.00 . . . no
C46 C49 H49B 110.00 . . . no
C50 C51 H51B 110.00 . . . no
H51B C51 H51C 110.00 . . . no
H51A C51 H51B 109.00 . . . no
C50 C51 H51A 109.00 . . . no
H51A C51 H51C 109.00 . . . no
C50 C51 H51C 110.00 . . . no
H52B C52 H52C 109.00 . . . no
C50 C52 H52B 110.00 . . . no
C50 C52 H52A 109.00 . . . no
H52A C52 H52B 110.00 . . . no
C50 C52 H52C 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H53A C53 H53B 110.00 . . . no
H53A C53 H53C 109.00 . . . no
C50 C53 H53C 109.00 . . . no
C50 C53 H53A 110.00 . . . no
C50 C53 H53B 110.00 . . . no
H53B C53 H53C 109.00 . . . no
Fe2 C54 C55 69.6(3) . . . yes
C55 C54 C59 134.6(5) . . . no
C58 C54 C59 118.6(5) . . . no
C55 C54 C58 105.1(5) . . . no
Fe2 C54 C59 137.1(4) . . . yes
Fe2 C54 C58 67.8(3) . . . yes
Fe2 C55 C56 68.4(3) . . . yes
Fe2 C55 C54 70.0(3) . . . yes
C54 C55 C63 132.5(5) . . . no
C56 C55 C63 120.0(5) . . . no
C54 C55 C56 106.7(5) . . . no
Fe2 C55 C63 133.5(4) . . . yes
C55 C56 C57 110.5(5) . . . no
Fe2 C56 C57 71.9(3) . . . yes
Fe2 C56 C55 71.9(3) . . . yes
Fe2 C57 C56 69.0(3) . . . yes
Fe2 C57 C58 68.0(3) . . . yes
C58 C57 C67 125.1(5) . . . no
C56 C57 C67 128.4(6) . . . no
Fe2 C57 C67 137.0(4) . . . yes
C56 C57 C58 105.1(5) . . . no
Fe2 C58 C57 72.2(3) . . . yes
C54 C58 C57 112.5(5) . . . no
Fe2 C58 C54 73.2(3) . . . yes
C60 C59 C62 106.4(5) . . . no
C60 C59 C61 105.9(5) . . . no
C61 C59 C62 109.9(5) . . . no
C54 C59 C60 109.9(5) . . . no
C54 C59 C61 107.4(5) . . . no
C54 C59 C62 116.9(5) . . . no
C55 C63 C64 107.1(5) . . . no
C55 C63 C65 116.0(5) . . . no
C65 C63 C66 105.8(5) . . . no
C64 C63 C66 108.7(5) . . . no
C64 C63 C65 109.5(5) . . . no
C55 C63 C66 109.7(5) . . . no
C57 C67 C70 105.2(5) . . . no
C69 C67 C70 107.3(5) . . . no
C57 C67 C69 111.9(5) . . . no
C57 C67 C68 111.7(5) . . . no
C68 C67 C69 110.8(5) . . . no
C68 C67 C70 109.7(5) . . . no
C57 C56 H56 125.00 . . . no
Fe2 C56 H56 123.00 . . . no
C55 C56 H56 125.00 . . . no
C57 C58 H58 124.00 . . . no
C54 C58 H58 124.00 . . . no
Fe2 C58 H58 123.00 . . . no
H60B C60 H60C 109.00 . . . no
C59 C60 H60A 110.00 . . . no
C59 C60 H60B 109.00 . . . no
H60A C60 H60C 109.00 . . . no
H60A C60 H60B 109.00 . . . no
C59 C60 H60C 109.00 . . . no
C59 C61 H61B 109.00 . . . no
C59 C61 H61A 109.00 . . . no
C59 C61 H61C 110.00 . . . no
H61B C61 H61C 110.00 . . . no
H61A C61 H61C 110.00 . . . no
H61A C61 H61B 109.00 . . . no
C59 C62 H62C 110.00 . . . no
C59 C62 H62B 110.00 . . . no
H62A C62 H62C 109.00 . . . no
H62A C62 H62B 109.00 . . . no
C59 C62 H62A 109.00 . . . no
H62B C62 H62C 109.00 . . . no
H64A C64 H64B 110.00 . . . no
H64A C64 H64C 109.00 . . . no
C63 C64 H64C 109.00 . . . no
C63 C64 H64A 110.00 . . . no
C63 C64 H64B 109.00 . . . no
H64B C64 H64C 109.00 . . . no
C63 C65 H65C 109.00 . . . no
H65A C65 H65B 110.00 . . . no
H65B C65 H65C 109.00 . . . no
C63 C65 H65A 109.00 . . . no
H65A C65 H65C 109.00 . . . no
C63 C65 H65B 110.00 . . . no
C63 C66 H66A 109.00 . . . no
H66B C66 H66C 109.00 . . . no
C63 C66 H66B 109.00 . . . no
C63 C66 H66C 109.00 . . . no
H66A C66 H66C 110.00 . . . no
H66A C66 H66B 110.00 . . . no
C67 C68 H68B 109.00 . . . no
C67 C68 H68C 110.00 . . . no
C67 C68 H68A 109.00 . . . no
H68A C68 H68B 109.00 . . . no
H68B C68 H68C 110.00 . . . no
H68A C68 H68C 109.00 . . . no
C67 C69 H69C 109.00 . . . no
H69A C69 H69B 109.00 . . . no
C67 C69 H69B 109.00 . . . no
H69B C69 H69C 110.00 . . . no
H69A C69 H69C 109.00 . . . no
C67 C69 H69A 109.00 . . . no
H70A C70 H70B 109.00 . . . no
H70A C70 H70C 110.00 . . . no
H70B C70 H70C 109.00 . . . no
C67 C70 H70C 109.00 . . . no
C67 C70 H70A 109.00 . . . no
C67 C70 H70B 109.00 . . . no
Hg1 C1 C2 121.0(4) . . . yes
Hg1 C1 C6 121.1(4) . . . yes
C2 C1 C6 117.9(5) . . . no
Hg2 C2 C3 120.0(4) . . . yes
Hg2 C2 C1 122.3(4) . . . yes
C1 C2 C3 117.7(5) . . . no
F1 C3 C2 119.3(5) . . . yes
F1 C3 C4 117.4(5) . . . yes
C2 C3 C4 123.2(5) . . . no
C3 C4 C5 118.8(5) . . . no
F2 C4 C5 119.9(5) . . . yes
F2 C4 C3 121.3(5) . . . yes
F3 C5 C4 119.6(5) . . . yes
F3 C5 C6 121.4(6) . . . yes
C4 C5 C6 119.0(5) . . . no
F4 C6 C1 120.3(5) . . . yes
F4 C6 C5 116.7(5) . . . yes
C1 C6 C5 123.1(5) . . . no
Hg2 C7 C12 118.5(4) . . . yes
Hg2 C7 C8 122.7(4) . . . yes
C8 C7 C12 118.7(5) . . . no
Hg3 C8 C7 121.6(4) . . . yes
Hg3 C8 C9 118.8(4) . . . yes
C7 C8 C9 119.5(5) . . . no
F5 C9 C10 115.2(6) . . . yes
C8 C9 C10 122.0(6) . . . no
F5 C9 C8 122.7(6) . . . yes
F6 C10 C11 120.9(6) . . . yes
F6 C10 C9 121.1(5) . . . yes
C9 C10 C11 118.0(6) . . . no
F7 C11 C10 119.0(6) . . . yes
F7 C11 C12 120.5(6) . . . yes
C10 C11 C12 120.6(6) . . . no
C7 C12 C11 121.2(5) . . . no
F8 C12 C7 120.9(5) . . . yes
F8 C12 C11 117.9(6) . . . yes
Hg3 C13 C14 122.3(4) . . . yes
Hg3 C13 C18 119.6(4) . . . yes
C14 C13 C18 118.1(5) . . . no
C13 C14 C15 117.7(5) . . . no
Hg1 C14 C13 122.4(4) . . . yes
Hg1 C14 C15 119.8(4) . . . yes
F9 C15 C16 117.9(5) . . . yes
F9 C15 C14 119.3(5) . . . yes
C14 C15 C16 122.8(5) . . . no
F10 C16 C15 120.5(5) . . . yes
F10 C16 C17 120.9(5) . . . yes
C15 C16 C17 118.6(5) . . . no
C16 C17 C18 119.6(5) . . . no
F11 C17 C16 119.2(6) . . . yes
F11 C17 C18 121.2(5) . . . yes
F12 C18 C13 119.5(5) . . . yes
F12 C18 C17 117.4(5) . . . yes
C13 C18 C17 123.1(5) . . . no
Hg4 C19 C20 122.2(4) . . . yes
Hg4 C19 C24 120.0(5) . . . yes
C20 C19 C24 117.8(5) . . . no
Hg5 C20 C19 122.1(4) . . . yes
Hg5 C20 C21 119.6(5) . . . yes
C19 C20 C21 118.3(6) . . . no
F13 C21 C20 120.3(6) . . . yes
F13 C21 C22 116.8(6) . . . yes
C20 C21 C22 122.8(6) . . . no
F14 C22 C21 120.9(6) . . . yes
F14 C22 C23 120.7(6) . . . yes
C21 C22 C23 118.4(6) . . . no
F15 C23 C22 119.8(6) . . . yes
F15 C23 C24 120.5(6) . . . yes
C22 C23 C24 119.7(7) . . . no
F16 C24 C19 119.4(6) . . . yes
F16 C24 C23 117.6(6) . . . yes
C19 C24 C23 122.9(6) . . . no
Hg5 C25 C26 121.1(4) . . . yes
Hg5 C25 C30 119.3(4) . . . yes
C26 C25 C30 119.6(5) . . . no
Hg6 C26 C25 123.3(5) . . . yes
Hg6 C26 C27 117.6(5) . . . yes
C25 C26 C27 119.1(5) . . . no
F17 C27 C26 120.9(6) . . . yes
F17 C27 C28 118.7(7) . . . yes
C26 C27 C28 120.4(7) . . . no
F18 C28 C27 119.4(7) . . . yes
F18 C28 C29 120.9(6) . . . yes
C27 C28 C29 119.7(7) . . . no
F19 C29 C28 118.9(7) . . . yes
F19 C29 C30 121.3(7) . . . yes
C28 C29 C30 119.7(6) . . . no
F20 C30 C25 121.8(5) . . . yes
F20 C30 C29 116.7(6) . . . yes
C25 C30 C29 121.5(6) . . . no
Hg6 C31 C32 122.3(5) . . . yes
Hg6 C31 C36 118.6(5) . . . yes
C32 C31 C36 119.2(6) . . . no
Hg4 C32 C31 120.5(5) . . . yes
Hg4 C32 C33 120.8(5) . . . yes
C31 C32 C33 118.5(6) . . . no
F21 C33 C32 120.9(6) . . . yes
F21 C33 C34 117.5(6) . . . yes
C32 C33 C34 121.6(7) . . . no
F22 C34 C33 120.6(7) . . . yes
F22 C34 C35 120.0(7) . . . yes
C33 C34 C35 119.3(6) . . . no
F23 C35 C34 118.6(6) . . . yes
F23 C35 C36 121.7(6) . . . yes
C34 C35 C36 119.8(6) . . . no
F24 C36 C31 120.3(6) . . . yes
F24 C36 C35 118.1(6) . . . yes
C31 C36 C35 121.6(6) . . . no
Cl1 C71 Cl2 106.9(4) . . . yes
Cl1 C71 H71A 110.00 . . . no
Cl1 C71 H71B 110.00 . . . no
Cl2 C71 H71A 110.00 . . . no
Cl2 C71 H71B 110.00 . . . no
H71A C71 H71B 109.00 . . . no
Cl3 C72 Cl4 113.7(7) . . . yes
Cl3 C72 H72A 109.00 . . . no
Cl3 C72 H72B 109.00 . . . no
Cl4 C72 H72A 109.00 . . . no
Cl4 C72 H72B 109.00 . . . no
H72A C72 H72B 108.00 . . . no
Cl5 C73 Cl6 111.2(4) . . . yes
Cl5 C73 H73A 109.00 . . . no
Cl5 C73 H73B 109.00 . . . no
Cl6 C73 H73A 109.00 . . . no
Cl6 C73 H73B 109.00 . . . no
H73A C73 H73B 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
P3 Fe1 P1 P2 39.18(8) . . . . no
P4 Fe1 P1 P2 91.81(8) . . . . no
P5 Fe1 P1 P2 129.94(10) . . . . no
C38 Fe1 P1 P2 -155.93(19) . . . . no
C39 Fe1 P1 P2 -122.13(16) . . . . no
C40 Fe1 P1 P2 -82.50(17) . . . . no
C41 Fe1 P1 P2 -63.2(3) . . . . no
P2 Fe1 P1 P5 -129.94(10) . . . . no
P3 Fe1 P1 P5 -90.76(8) . . . . no
P4 Fe1 P1 P5 -38.13(8) . . . . no
C38 Fe1 P1 P5 74.14(19) . . . . no
C39 Fe1 P1 P5 107.93(16) . . . . no
C40 Fe1 P1 P5 147.57(17) . . . . no
C41 Fe1 P1 P5 166.9(3) . . . . no
P1 Fe1 C38 C39 60.1(4) . . . . no
P2 Fe1 C38 C39 -7.6(7) . . . . no
P3 Fe1 C38 C39 -146.8(3) . . . . no
P4 Fe1 C38 C39 163.4(3) . . . . no
P5 Fe1 C38 C39 110.3(3) . . . . no
C37 Fe1 C38 C39 -117.0(5) . . . . no
P3 Fe1 P2 P1 -126.87(9) . . . . no
P4 Fe1 P2 P1 -89.87(8) . . . . no
P5 Fe1 P2 P1 -37.28(8) . . . . no
C37 Fe1 P2 P1 165.2(3) . . . . no
C38 Fe1 P2 P1 81.6(5) . . . . no
C39 Fe1 P2 P1 76.0(2) . . . . no
C40 Fe1 P2 P1 108.53(18) . . . . no
C41 Fe1 P2 P1 146.19(19) . . . . no
P1 Fe1 P2 P3 126.87(9) . . . . no
P4 Fe1 P2 P3 36.99(8) . . . . no
P5 Fe1 P2 P3 89.58(8) . . . . no
C37 Fe1 P2 P3 -67.9(3) . . . . no
C38 Fe1 P2 P3 -151.5(5) . . . . no
C39 Fe1 P2 P3 -157.1(2) . . . . no
C40 Fe1 P2 P3 -124.61(18) . . . . no
C41 Fe1 P2 P3 -86.94(19) . . . . no
P5 Fe1 C37 C41 177.6(3) . . . . no
C38 Fe1 C37 C41 117.8(5) . . . . no
C39 Fe1 C37 C41 79.6(4) . . . . no
P1 Fe1 P3 P2 -39.46(8) . . . . no
P4 Fe1 P3 P2 -130.85(10) . . . . no
P5 Fe1 P3 P2 -91.61(8) . . . . no
C37 Fe1 P3 P2 143.51(17) . . . . no
C38 Fe1 P3 P2 163.1(3) . . . . no
C39 Fe1 P3 P2 74.8(5) . . . . no
C40 Fe1 P3 P2 71.2(2) . . . . no
C41 Fe1 P3 P2 104.30(17) . . . . no
P1 Fe1 P3 P4 91.39(8) . . . . no
P2 Fe1 P3 P4 130.85(10) . . . . no
P5 Fe1 P3 P4 39.23(8) . . . . no
C37 Fe1 P3 P4 -85.64(17) . . . . no
C38 Fe1 P3 P4 -66.0(3) . . . . no
C39 Fe1 P3 P4 -154.3(5) . . . . no
C40 Fe1 P3 P4 -158.0(2) . . . . no
C41 Fe1 P3 P4 -124.85(18) . . . . no
P3 Fe1 C39 C40 -5.0(7) . . . . no
P4 Fe1 C39 C40 -148.2(3) . . . . no
P5 Fe1 C39 C40 160.7(3) . . . . no
P1 Fe1 P4 P3 -89.32(8) . . . . no
P2 Fe1 P4 P3 -36.71(8) . . . . no
P5 Fe1 P4 P3 -127.20(10) . . . . no
C37 Fe1 P4 P3 106.75(17) . . . . no
C38 Fe1 P4 P3 146.42(19) . . . . no
C39 Fe1 P4 P3 164.8(3) . . . . no
C41 Fe1 P4 P3 73.29(19) . . . . no
P1 Fe1 P4 P5 37.88(8) . . . . no
P2 Fe1 P4 P5 90.49(9) . . . . no
P3 Fe1 P4 P5 127.20(10) . . . . no
C37 Fe1 P4 P5 -126.05(17) . . . . no
C38 Fe1 P4 P5 -86.38(19) . . . . no
C39 Fe1 P4 P5 -68.0(3) . . . . no
C41 Fe1 P4 P5 -159.51(19) . . . . no
C41 Fe1 C40 C39 117.5(5) . . . . no
P1 Fe1 C40 C41 161.4(3) . . . . no
P2 Fe1 C40 C41 109.2(3) . . . . no
P2 Fe1 P5 P1 37.54(8) . . . . no
P3 Fe1 P5 P1 89.69(8) . . . . no
P4 Fe1 P5 P1 128.98(10) . . . . no
C37 Fe1 P5 P1 -158.6(2) . . . . no
C38 Fe1 P5 P1 -124.42(18) . . . . no
C39 Fe1 P5 P1 -85.35(19) . . . . no
C40 Fe1 P5 P1 -63.6(3) . . . . no
P1 Fe1 P5 P4 -128.98(10) . . . . no
P2 Fe1 P5 P4 -91.44(9) . . . . no
P3 Fe1 P5 P4 -39.28(8) . . . . no
C37 Fe1 P5 P4 72.4(2) . . . . no
C38 Fe1 P5 P4 106.60(19) . . . . no
C39 Fe1 P5 P4 145.67(19) . . . . no
C40 Fe1 P5 P4 167.4(3) . . . . no
P2 Fe1 C37 C38 -147.3(3) . . . . no
P3 Fe1 C37 C38 162.5(3) . . . . no
P4 Fe1 C37 C38 109.5(3) . . . . no
P5 Fe1 C37 C38 59.7(3) . . . . no
C39 Fe1 C37 C38 -38.3(3) . . . . no
C40 Fe1 C37 C38 -81.9(3) . . . . no
C41 Fe1 C37 C38 -117.8(5) . . . . no
P2 Fe1 C37 C41 -29.4(5) . . . . no
P3 Fe1 C37 C41 -79.6(3) . . . . no
P4 Fe1 C37 C41 -132.7(3) . . . . no
P1 Fe1 C40 C39 -81.2(3) . . . . no
P2 Fe1 C40 C39 -133.4(3) . . . . no
P3 Fe1 C40 C39 178.0(3) . . . . no
C40 Fe1 C37 C41 36.0(3) . . . . no
P2 Fe1 C37 C42 78.9(6) . . . . no
P3 Fe1 C37 C42 28.7(6) . . . . no
P4 Fe1 C37 C42 -24.4(5) . . . . no
P5 Fe1 C37 C42 -74.1(6) . . . . no
C38 Fe1 C37 C42 -133.9(7) . . . . no
C39 Fe1 C37 C42 -172.1(6) . . . . no
C40 Fe1 C37 C42 144.3(6) . . . . no
C41 Fe1 C37 C42 108.3(7) . . . . no
P3 Fe1 C41 C40 -130.5(3) . . . . no
P4 Fe1 C41 C40 179.4(3) . . . . no
C37 Fe1 C41 C40 120.3(5) . . . . no
C38 Fe1 C41 C40 82.0(4) . . . . no
C39 Fe1 C41 C40 38.6(3) . . . . no
C41 Fe1 C39 C38 82.5(4) . . . . no
P1 Fe1 C39 C40 108.0(3) . . . . no
P2 Fe1 C39 C40 56.9(4) . . . . no
P2 Fe1 C38 C46 -119.3(6) . . . . no
P3 Fe1 C38 C46 101.5(6) . . . . no
P4 Fe1 C38 C46 51.7(6) . . . . no
C37 Fe1 C39 C40 -81.1(4) . . . . no
C38 Fe1 C39 C40 -120.0(5) . . . . no
C41 Fe1 C39 C40 -37.5(3) . . . . no
C40 Fe1 C38 C46 -148.7(7) . . . . no
C41 Fe1 C38 C46 169.3(7) . . . . no
C38 Fe1 C40 C41 -80.8(4) . . . . no
C39 Fe1 C40 C41 -117.5(5) . . . . no
P1 Fe1 C40 C50 41.0(6) . . . . no
P2 Fe1 C40 C50 -11.2(6) . . . . no
P3 Fe1 C40 C50 -59.8(7) . . . . no
C40 Fe1 C38 C39 -37.0(3) . . . . no
P1 Fe1 C38 C37 177.1(3) . . . . no
P2 Fe1 C38 C37 109.3(5) . . . . no
P3 Fe1 C38 C37 -29.8(4) . . . . no
P4 Fe1 C38 C37 -79.6(3) . . . . no
P5 Fe1 C38 C37 -132.8(3) . . . . no
C39 Fe1 C38 C37 117.0(5) . . . . no
C40 Fe1 C38 C37 80.0(3) . . . . no
C41 Fe1 C38 C37 37.9(3) . . . . no
C37 Fe1 C40 C41 -37.0(3) . . . . no
P1 Fe1 C39 C38 -132.0(3) . . . . no
P2 Fe1 C39 C38 176.9(3) . . . . no
P3 Fe1 C39 C38 115.1(5) . . . . no
P4 Fe1 C39 C38 -28.2(5) . . . . no
P5 Fe1 C39 C38 -79.3(3) . . . . no
C37 Fe1 C39 C38 38.9(3) . . . . no
C41 Fe1 C38 C39 -79.0(4) . . . . no
P1 Fe1 C38 C46 -51.6(7) . . . . no
C38 Fe1 C40 C50 158.8(7) . . . . no
C39 Fe1 C40 C50 122.2(8) . . . . no
C41 Fe1 C40 C50 -120.4(7) . . . . no
P5 Fe1 C38 C46 -1.4(6) . . . . no
C37 Fe1 C38 C46 131.4(7) . . . . no
C39 Fe1 C38 C46 -111.7(7) . . . . no
C39 Fe1 C41 C37 -81.7(4) . . . . no
P3 Fe1 C40 C41 60.6(3) . . . . no
P5 Fe1 C40 C41 -150.7(3) . . . . no
C40 Fe1 C41 C37 -120.3(5) . . . . no
P1 Fe1 C41 C40 -30.5(4) . . . . no
P2 Fe1 C41 C40 -77.9(3) . . . . no
P4 Fe1 C41 C37 59.1(4) . . . . no
C40 Fe1 C39 C38 120.0(5) . . . . no
P5 Fe1 C40 C50 88.9(6) . . . . no
P5 Fe1 C40 C39 -33.2(5) . . . . no
P1 Fe1 C41 C37 -150.8(3) . . . . no
P2 Fe1 C41 C37 161.8(3) . . . . no
P3 Fe1 C41 C37 109.2(3) . . . . no
C38 Fe1 C40 C39 36.7(4) . . . . no
C38 Fe1 C41 C37 -38.3(3) . . . . no
C37 Fe1 C40 C39 80.5(4) . . . . no
C37 Fe1 C40 C50 -157.3(7) . . . . no
P10 Fe2 C55 C54 129.7(3) . . . . no
P6 Fe2 C55 C56 -61.5(3) . . . . no
C57 Fe2 C55 C54 -81.6(3) . . . . no
C54 Fe2 P8 P9 85.31(17) . . . . no
P8 Fe2 C56 C55 -120.5(4) . . . . no
P9 Fe2 C56 C55 28.1(5) . . . . no
P10 Fe2 C56 C55 77.9(3) . . . . no
C58 Fe2 C55 C54 -38.0(3) . . . . no
C55 Fe2 P6 P7 154.96(19) . . . . no
P7 Fe2 P8 P9 -128.83(10) . . . . no
P10 Fe2 P8 P9 -37.91(8) . . . . no
C55 Fe2 P9 P10 84.36(19) . . . . no
P7 Fe2 C55 C54 -116.3(5) . . . . no
P8 Fe2 C55 C54 25.7(5) . . . . no
C56 Fe2 C55 C54 -118.3(5) . . . . no
C54 Fe2 P8 P7 -145.86(17) . . . . no
C55 Fe2 P8 P7 -163.0(3) . . . . no
P6 Fe2 C56 C55 130.1(3) . . . . no
P7 Fe2 C56 C55 -179.2(3) . . . . no
C54 Fe2 C57 C58 35.8(3) . . . . no
P7 Fe2 C55 C56 2.0(6) . . . . no
P8 Fe2 C55 C56 143.9(3) . . . . no
P9 Fe2 C55 C56 -164.3(3) . . . . no
C54 Fe2 C56 C55 -38.3(3) . . . . no
C56 Fe2 P6 P7 120.46(16) . . . . no
P6 Fe2 C55 C54 -179.8(3) . . . . no
P8 Fe2 P10 P9 38.39(8) . . . . no
C54 Fe2 P10 P9 -73.7(2) . . . . no
C55 Fe2 P10 P9 -109.24(19) . . . . no
P9 Fe2 C55 C54 77.4(3) . . . . no
P6 Fe2 C57 C58 -164.4(3) . . . . no
P7 Fe2 C57 C58 -112.5(3) . . . . no
P8 Fe2 C57 C58 -63.2(3) . . . . no
P10 Fe2 C57 C58 147.8(3) . . . . no
P9 Fe2 P7 P8 -38.29(8) . . . . no
P10 Fe2 P7 P8 -90.19(8) . . . . no
C54 Fe2 P7 P8 66.5(3) . . . . no
P8 Fe2 P6 P7 -38.73(8) . . . . no
P9 Fe2 P6 P7 -91.40(8) . . . . no
P10 Fe2 P6 P7 -129.39(10) . . . . no
P8 Fe2 P9 P10 -128.66(10) . . . . no
C54 Fe2 P9 P10 123.98(17) . . . . no
P10 Fe2 C54 C58 -179.6(3) . . . . no
C55 Fe2 C54 C58 -116.8(5) . . . . no
P6 Fe2 C58 C54 148.1(3) . . . . no
P7 Fe2 C58 C54 -163.4(3) . . . . no
P8 Fe2 C58 C54 -110.9(3) . . . . no
P9 Fe2 C58 C54 -60.6(4) . . . . no
C55 Fe2 C58 C54 39.3(3) . . . . no
C56 Fe2 C58 C54 83.1(4) . . . . no
C57 Fe2 C58 C54 121.1(5) . . . . no
P6 Fe2 C58 C57 26.9(5) . . . . no
P7 Fe2 C58 C57 75.5(3) . . . . no
P8 Fe2 C58 C57 128.0(3) . . . . no
P9 Fe2 C58 C57 178.3(2) . . . . no
C54 Fe2 C58 C57 -121.1(5) . . . . no
C57 Fe2 C56 C55 -119.7(5) . . . . no
C58 Fe2 C56 C55 -81.0(4) . . . . no
P6 Fe2 C56 C57 -110.3(3) . . . . no
P7 Fe2 C56 C57 -59.5(4) . . . . no
P8 Fe2 C56 C57 -0.8(7) . . . . no
P9 Fe2 C56 C57 147.8(3) . . . . no
C57 Fe2 P7 P6 -109.21(18) . . . . no
C58 Fe2 P7 P6 -147.67(19) . . . . no
P6 Fe2 P7 P8 -127.82(9) . . . . no
P6 Fe2 P9 P8 90.49(8) . . . . no
P7 Fe2 P9 P8 38.11(8) . . . . no
P10 Fe2 P9 P8 128.66(10) . . . . no
C54 Fe2 P9 P8 -107.37(17) . . . . no
C55 Fe2 P9 P8 -146.98(19) . . . . no
C56 Fe2 P9 P8 -165.7(3) . . . . no
C58 Fe2 P9 P8 -73.79(19) . . . . no
P6 Fe2 P9 P10 -38.17(8) . . . . no
P7 Fe2 P9 P10 -90.55(8) . . . . no
P7 Fe2 C57 C56 130.4(3) . . . . no
C57 Fe2 P6 P7 81.94(17) . . . . no
C58 Fe2 P6 P7 64.2(3) . . . . no
P7 Fe2 P6 P10 129.39(10) . . . . no
P8 Fe2 P6 P10 90.66(8) . . . . no
P9 Fe2 P6 P10 37.99(8) . . . . no
C55 Fe2 P6 P10 -75.65(19) . . . . no
C56 Fe2 P6 P10 -110.15(16) . . . . no
C57 Fe2 P6 P10 -148.67(17) . . . . no
C58 Fe2 P6 P10 -166.4(3) . . . . no
P9 Fe2 P10 P6 -128.53(10) . . . . no
C54 Fe2 P10 P6 157.8(2) . . . . no
C55 Fe2 P10 P6 122.23(19) . . . . no
C56 Fe2 P10 P6 83.06(19) . . . . no
P10 Fe2 C55 C56 -112.1(3) . . . . no
C54 Fe2 C55 C56 118.3(5) . . . . no
P8 Fe2 P7 P6 127.82(9) . . . . no
P9 Fe2 P7 P6 89.54(8) . . . . no
P10 Fe2 P7 P6 37.64(8) . . . . no
C54 Fe2 P7 P6 -165.7(3) . . . . no
C55 Fe2 P7 P6 -77.6(5) . . . . no
C56 Fe2 P7 P6 -76.2(2) . . . . no
P10 Fe2 C55 C63 -0.7(6) . . . . no
C54 Fe2 C55 C63 -130.3(7) . . . . no
C56 Fe2 C55 C63 111.4(7) . . . . no
C57 Fe2 C55 C63 148.1(7) . . . . no
C58 Fe2 C55 C63 -168.3(7) . . . . no
C57 Fe2 C54 C55 80.3(3) . . . . no
C55 Fe2 P7 P8 154.6(4) . . . . no
C56 Fe2 P7 P8 156.0(2) . . . . no
C57 Fe2 P7 P8 122.97(18) . . . . no
C58 Fe2 P7 P8 84.51(19) . . . . no
P6 Fe2 C57 C56 78.5(3) . . . . no
P8 Fe2 C57 C56 179.7(3) . . . . no
C56 Fe2 C54 C58 -79.1(4) . . . . no
P6 Fe2 P8 P7 38.73(8) . . . . no
P9 Fe2 P8 P7 128.83(10) . . . . no
P10 Fe2 P8 P7 90.92(8) . . . . no
P9 Fe2 C54 C59 22.1(6) . . . . no
P10 Fe2 C54 C59 71.6(6) . . . . no
C56 Fe2 P8 P7 -71.9(5) . . . . no
C57 Fe2 P8 P7 -72.5(2) . . . . no
C58 Fe2 P8 P7 -107.59(18) . . . . no
P6 Fe2 P8 P9 -90.10(8) . . . . no
C55 Fe2 C57 C58 79.9(3) . . . . no
C56 Fe2 C57 C58 117.1(5) . . . . no
C57 Fe2 P10 P6 63.0(3) . . . . no
C55 Fe2 P8 P9 68.1(3) . . . . no
C56 Fe2 P8 P9 159.3(5) . . . . no
C57 Fe2 P8 P9 158.7(2) . . . . no
C58 Fe2 P8 P9 123.59(18) . . . . no
C56 Fe2 C57 C67 -124.3(8) . . . . no
C56 Fe2 P10 P9 -148.42(19) . . . . no
P10 Fe2 C56 C57 -162.4(3) . . . . no
P7 Fe2 C54 C55 144.7(3) . . . . no
C54 Fe2 C56 C57 81.4(4) . . . . no
C55 Fe2 C56 C57 119.7(5) . . . . no
C58 Fe2 C56 C57 38.7(3) . . . . no
C56 Fe2 C54 C55 37.7(3) . . . . no
C57 Fe2 C54 C59 -145.2(6) . . . . no
C58 Fe2 C54 C55 116.8(5) . . . . no
P7 Fe2 C54 C58 27.9(5) . . . . no
P8 Fe2 C54 C58 77.8(3) . . . . no
P9 Fe2 C54 C58 130.8(3) . . . . no
P7 Fe2 P10 P9 90.77(9) . . . . no
P10 Fe2 C57 C56 30.7(5) . . . . no
C56 Fe2 P9 P10 65.7(3) . . . . no
C58 Fe2 P9 P10 157.56(19) . . . . no
C58 Fe2 C57 C56 -117.1(5) . . . . no
P8 Fe2 C54 C59 -31.0(6) . . . . no
P8 Fe2 C55 C63 -104.7(6) . . . . no
P7 Fe2 P10 P6 -37.75(8) . . . . no
P8 Fe2 P10 P6 -90.14(8) . . . . no
C56 Fe2 C54 C59 172.2(6) . . . . no
C55 Fe2 C57 C67 -161.6(7) . . . . no
C58 Fe2 C54 C59 -108.7(7) . . . . no
P6 Fe2 C55 C63 49.9(6) . . . . no
C57 Fe2 P10 P9 -168.5(3) . . . . no
P6 Fe2 P10 P9 128.53(10) . . . . no
P6 Fe2 C57 C67 -45.9(7) . . . . no
C54 Fe2 C57 C67 154.3(7) . . . . no
P10 Fe2 C54 C55 -62.8(3) . . . . no
C58 Fe2 C55 C56 80.3(4) . . . . no
C57 Fe2 C55 C56 36.7(3) . . . . no
C57 Fe2 C54 C58 -36.5(3) . . . . no
C55 Fe2 C57 C56 -37.3(4) . . . . no
P8 Fe2 C54 C55 -165.4(3) . . . . no
P9 Fe2 C54 C55 -112.4(3) . . . . no
C55 Fe2 C58 C57 -81.8(3) . . . . no
C56 Fe2 C58 C57 -38.0(3) . . . . no
P7 Fe2 C57 C67 6.1(6) . . . . no
P8 Fe2 C57 C67 55.3(7) . . . . no
P7 Fe2 C54 C59 -80.8(6) . . . . no
P7 Fe2 C55 C63 113.4(6) . . . . no
C54 Fe2 C57 C56 -81.4(4) . . . . no
P9 Fe2 C55 C63 -52.9(6) . . . . no
C55 Fe2 C54 C59 134.5(7) . . . . no
C58 Fe2 C57 C67 118.5(7) . . . . no
P10 Fe2 C57 C67 -93.6(6) . . . . no
Fe1 P1 P2 P3 -48.21(8) . . . . no
P5 P1 P2 P3 -0.93(13) . . . . no
P2 P1 P5 Fe1 -47.17(8) . . . . no
P2 P1 P5 P4 -0.71(13) . . . . no
P5 P1 P2 Fe1 47.28(8) . . . . no
Fe1 P1 P5 P4 46.46(8) . . . . no
Fe1 P2 P3 P4 -45.73(8) . . . . no
P1 P2 P3 P4 2.23(13) . . . . no
P1 P2 P3 Fe1 47.97(8) . . . . no
P2 P3 P4 Fe1 46.26(8) . . . . no
Fe1 P3 P4 P5 -48.97(8) . . . . no
P2 P3 P4 P5 -2.70(13) . . . . no
P3 P4 P5 P1 2.07(13) . . . . no
Fe1 P4 P5 P1 -46.67(8) . . . . no
P3 P4 P5 Fe1 48.74(8) . . . . no
Fe2 P6 P10 P9 -47.14(8) . . . . no
P7 P6 P10 P9 0.55(13) . . . . no
P10 P6 P7 P8 -0.37(13) . . . . no
P7 P6 P10 Fe2 47.70(8) . . . . no
P10 P6 P7 Fe2 -47.95(8) . . . . no
Fe2 P6 P7 P8 47.59(8) . . . . no
Fe2 P7 P8 P9 47.48(8) . . . . no
P6 P7 P8 Fe2 -47.45(8) . . . . no
P6 P7 P8 P9 0.03(12) . . . . no
P7 P8 P9 P10 0.31(13) . . . . no
P7 P8 P9 Fe2 -47.61(8) . . . . no
Fe2 P8 P9 P10 47.92(8) . . . . no
Fe2 P9 P10 P6 46.80(8) . . . . no
P8 P9 P10 P6 -0.52(13) . . . . no
P8 P9 P10 Fe2 -47.32(8) . . . . no
Fe1 C37 C41 C40 -62.1(4) . . . . no
C42 C37 C38 C46 2.4(11) . . . . no
C42 C37 C38 Fe1 135.4(6) . . . . no
C41 C37 C42 C44 157.5(5) . . . . no
C41 C37 C38 C46 168.9(6) . . . . no
C38 C37 C41 Fe1 59.4(4) . . . . no
C38 C37 C42 C43 84.3(7) . . . . no
C42 C37 C38 C39 -165.7(6) . . . . no
Fe1 C37 C42 C45 -53.6(7) . . . . no
C41 C37 C42 C43 -80.9(6) . . . . no
Fe1 C37 C42 C44 71.1(7) . . . . no
C42 C37 C41 C40 166.4(5) . . . . no
Fe1 C37 C42 C43 -167.3(4) . . . . no
C41 C37 C42 C45 32.9(7) . . . . no
C38 C37 C42 C44 -37.4(9) . . . . no
C38 C37 C42 C45 -162.0(6) . . . . no
C42 C37 C41 Fe1 -131.5(5) . . . . no
Fe1 C37 C38 C46 -133.0(6) . . . . no
C38 C37 C41 C40 -2.7(6) . . . . no
C41 C37 C38 C39 0.8(6) . . . . no
C41 C37 C38 Fe1 -58.1(4) . . . . no
Fe1 C37 C38 C39 58.9(4) . . . . no
C46 C38 C39 Fe1 129.5(5) . . . . no
C37 C38 C46 C48 61.4(8) . . . . no
C37 C38 C46 C49 -178.2(6) . . . . no
C37 C38 C39 C40 1.3(6) . . . . no
Fe1 C38 C46 C48 -44.1(8) . . . . no
Fe1 C38 C39 C40 62.0(4) . . . . no
Fe1 C38 C46 C47 -166.1(5) . . . . no
C46 C38 C39 C40 -168.6(5) . . . . no
C39 C38 C46 C47 106.0(6) . . . . no
Fe1 C38 C46 C49 76.3(7) . . . . no
C37 C38 C46 C47 -60.7(8) . . . . no
C37 C38 C39 Fe1 -60.7(4) . . . . no
C39 C38 C46 C48 -132.0(6) . . . . no
C39 C38 C46 C49 -11.6(7) . . . . no
C38 C39 C40 Fe1 -62.6(4) . . . . no
Fe1 C39 C40 C50 -133.1(6) . . . . no
C38 C39 C40 C41 -2.9(6) . . . . no
C38 C39 C40 C50 164.3(5) . . . . no
Fe1 C39 C40 C41 59.7(4) . . . . no
Fe1 C40 C50 C53 -170.9(5) . . . . no
Fe1 C40 C41 C37 62.5(4) . . . . no
C39 C40 C41 Fe1 -59.0(4) . . . . no
C41 C40 C50 C53 91.8(7) . . . . no
Fe1 C40 C50 C52 71.3(8) . . . . no
C41 C40 C50 C51 -150.9(6) . . . . no
C41 C40 C50 C52 -26.1(8) . . . . no
C50 C40 C41 C37 -164.1(5) . . . . no
Fe1 C40 C50 C51 -53.6(8) . . . . no
C39 C40 C50 C53 -73.1(7) . . . . no
C39 C40 C50 C51 44.2(8) . . . . no
C39 C40 C50 C52 169.1(5) . . . . no
C50 C40 C41 Fe1 133.4(5) . . . . no
C39 C40 C41 C37 3.4(6) . . . . no
C55 C54 C59 C62 45.0(9) . . . . no
C55 C54 C59 C61 -79.0(8) . . . . no
Fe2 C54 C59 C62 -65.0(7) . . . . no
C55 C54 C59 C60 166.3(6) . . . . no
Fe2 C54 C59 C61 171.1(5) . . . . no
C58 C54 C59 C61 83.7(6) . . . . no
C59 C54 C55 Fe2 -136.9(7) . . . . no
C59 C54 C55 C56 164.4(6) . . . . no
C58 C54 C55 Fe2 58.9(4) . . . . no
C58 C54 C59 C62 -152.4(5) . . . . no
Fe2 C54 C59 C60 56.3(7) . . . . no
C55 C54 C58 C57 1.8(6) . . . . no
C59 C54 C58 Fe2 132.7(5) . . . . no
C59 C54 C58 C57 -165.4(5) . . . . no
Fe2 C54 C55 C63 131.3(6) . . . . no
Fe2 C54 C58 C57 61.9(4) . . . . no
C58 C54 C55 C56 0.1(6) . . . . no
C59 C54 C55 C63 -5.6(11) . . . . no
C58 C54 C59 C60 -31.1(7) . . . . no
Fe2 C54 C55 C56 -58.7(4) . . . . no
C58 C54 C55 C63 -169.8(6) . . . . no
C55 C54 C58 Fe2 -60.0(4) . . . . no
C54 C55 C56 Fe2 59.8(4) . . . . no
Fe2 C55 C56 C57 -61.9(4) . . . . no
C54 C55 C56 C57 -2.1(6) . . . . no
C56 C55 C63 C65 134.4(6) . . . . no
C56 C55 C63 C66 14.7(7) . . . . no
C54 C55 C63 C65 -56.8(8) . . . . no
C54 C55 C63 C66 -176.4(6) . . . . no
C56 C55 C63 C64 -103.1(6) . . . . no
Fe2 C55 C63 C65 46.6(8) . . . . no
Fe2 C55 C63 C66 -73.1(7) . . . . no
C63 C55 C56 Fe2 -128.7(5) . . . . no
Fe2 C55 C63 C64 169.2(5) . . . . no
C54 C55 C63 C64 65.8(8) . . . . no
C63 C55 C56 C57 169.4(5) . . . . no
C55 C56 C57 C58 3.1(6) . . . . no
Fe2 C56 C57 C58 -58.8(4) . . . . no
Fe2 C56 C57 C67 134.1(6) . . . . no
C55 C56 C57 Fe2 61.8(4) . . . . no
C55 C56 C57 C67 -164.1(5) . . . . no
C58 C57 C67 C70 -87.5(7) . . . . no
Fe2 C57 C58 C54 -62.4(4) . . . . no
C56 C57 C58 Fe2 59.4(4) . . . . no
C56 C57 C58 C54 -3.1(6) . . . . no
C67 C57 C58 Fe2 -132.9(5) . . . . no
C67 C57 C58 C54 164.6(5) . . . . no
Fe2 C57 C67 C68 58.7(8) . . . . no
Fe2 C57 C67 C69 -66.2(8) . . . . no
Fe2 C57 C67 C70 177.6(5) . . . . no
C56 C57 C67 C68 -41.6(8) . . . . no
C56 C57 C67 C69 -166.5(6) . . . . no
C56 C57 C67 C70 77.3(7) . . . . no
C58 C57 C67 C68 153.6(6) . . . . no
C58 C57 C67 C69 28.7(8) . . . . no
Hg1 C1 C2 Hg2 4.1(7) . . . . no
Hg1 C1 C2 C3 -175.2(5) . . . . no
C6 C1 C2 Hg2 -176.7(5) . . . . no
C6 C1 C2 C3 4.0(9) . . . . no
Hg1 C1 C6 F4 0.6(8) . . . . no
Hg1 C1 C6 C5 179.1(5) . . . . no
C2 C1 C6 F4 -178.5(5) . . . . no
C2 C1 C6 C5 -0.1(10) . . . . no
Hg2 C2 C3 F1 -3.7(8) . . . . no
Hg2 C2 C3 C4 174.0(5) . . . . no
C1 C2 C3 F1 175.7(5) . . . . no
C1 C2 C3 C4 -6.7(10) . . . . no
F1 C3 C4 F2 0.4(9) . . . . no
F1 C3 C4 C5 -177.2(6) . . . . no
C2 C3 C4 F2 -177.3(6) . . . . no
C2 C3 C4 C5 5.1(10) . . . . no
F2 C4 C5 F3 0.9(10) . . . . no
F2 C4 C5 C6 -178.5(6) . . . . no
C3 C4 C5 F3 178.5(6) . . . . no
C3 C4 C5 C6 -0.9(10) . . . . no
F3 C5 C6 F4 -2.4(10) . . . . no
F3 C5 C6 C1 179.1(6) . . . . no
C4 C5 C6 F4 177.0(6) . . . . no
C4 C5 C6 C1 -1.5(11) . . . . no
Hg2 C7 C8 Hg3 3.8(8) . . . . no
Hg2 C7 C8 C9 -173.0(5) . . . . no
C12 C7 C8 Hg3 178.9(5) . . . . no
C12 C7 C8 C9 2.0(10) . . . . no
Hg2 C7 C12 F8 -3.7(9) . . . . no
Hg2 C7 C12 C11 173.7(6) . . . . no
C8 C7 C12 F8 -179.0(6) . . . . no
C8 C7 C12 C11 -1.6(11) . . . . no
Hg3 C8 C9 F5 -1.2(10) . . . . no
Hg3 C8 C9 C10 -178.1(6) . . . . no
C7 C8 C9 F5 175.8(6) . . . . no
C7 C8 C9 C10 -1.2(11) . . . . no
F5 C9 C10 F6 0.9(11) . . . . no
F5 C9 C10 C11 -177.3(7) . . . . no
C8 C9 C10 F6 178.1(7) . . . . no
C8 C9 C10 C11 -0.2(11) . . . . no
F6 C10 C11 F7 0.5(11) . . . . no
F6 C10 C11 C12 -177.6(7) . . . . no
C9 C10 C11 F7 178.8(6) . . . . no
C9 C10 C11 C12 0.6(11) . . . . no
F7 C11 C12 F8 -0.4(11) . . . . no
F7 C11 C12 C7 -177.9(6) . . . . no
C10 C11 C12 F8 177.7(7) . . . . no
C10 C11 C12 C7 0.2(12) . . . . no
Hg3 C13 C14 Hg1 -4.2(8) . . . . no
Hg3 C13 C14 C15 179.8(5) . . . . no
C18 C13 C14 Hg1 174.8(5) . . . . no
C18 C13 C14 C15 -1.2(9) . . . . no
Hg3 C13 C18 F12 -2.3(8) . . . . no
Hg3 C13 C18 C17 178.7(5) . . . . no
C14 C13 C18 F12 178.8(5) . . . . no
C14 C13 C18 C17 -0.3(10) . . . . no
Hg1 C14 C15 F9 4.5(8) . . . . no
Hg1 C14 C15 C16 -174.3(5) . . . . no
C13 C14 C15 F9 -179.4(5) . . . . no
C13 C14 C15 C16 1.9(10) . . . . no
F9 C15 C16 F10 0.8(9) . . . . no
F9 C15 C16 C17 -179.7(6) . . . . no
C14 C15 C16 F10 179.6(6) . . . . no
C14 C15 C16 C17 -0.9(10) . . . . no
F10 C16 C17 F11 -1.4(10) . . . . no
F10 C16 C17 C18 178.9(6) . . . . no
C15 C16 C17 F11 179.1(6) . . . . no
C15 C16 C17 C18 -0.6(10) . . . . no
F11 C17 C18 F12 2.5(10) . . . . no
F11 C17 C18 C13 -178.5(6) . . . . no
C16 C17 C18 F12 -177.8(6) . . . . no
C16 C17 C18 C13 1.2(11) . . . . no
Hg4 C19 C20 Hg5 -6.0(8) . . . . no
Hg4 C19 C20 C21 175.8(5) . . . . no
C24 C19 C20 Hg5 177.6(5) . . . . no
C24 C19 C20 C21 -0.7(9) . . . . no
Hg4 C19 C24 F16 1.2(8) . . . . no
Hg4 C19 C24 C23 -178.0(5) . . . . no
C20 C19 C24 F16 177.8(6) . . . . no
C20 C19 C24 C23 -1.5(10) . . . . no
Hg5 C20 C21 F13 5.6(9) . . . . no
Hg5 C20 C21 C22 -175.9(6) . . . . no
C19 C20 C21 F13 -176.1(6) . . . . no
C19 C20 C21 C22 2.5(11) . . . . no
F13 C21 C22 F14 -2.1(11) . . . . no
F13 C21 C22 C23 176.7(6) . . . . no
C20 C21 C22 F14 179.3(7) . . . . no
C20 C21 C22 C23 -2.0(11) . . . . no
F14 C22 C23 F15 1.0(10) . . . . no
F14 C22 C23 C24 178.5(6) . . . . no
C21 C22 C23 F15 -177.8(6) . . . . no
C21 C22 C23 C24 -0.3(11) . . . . no
F15 C23 C24 F16 0.2(9) . . . . no
F15 C23 C24 C19 179.5(6) . . . . no
C22 C23 C24 F16 -177.3(6) . . . . no
C22 C23 C24 C19 2.0(10) . . . . no
Hg5 C25 C26 Hg6 -4.5(8) . . . . no
Hg5 C25 C26 C27 176.6(5) . . . . no
C30 C25 C26 Hg6 177.6(5) . . . . no
C30 C25 C26 C27 -1.3(10) . . . . no
Hg5 C25 C30 F20 1.3(9) . . . . no
Hg5 C25 C30 C29 -177.4(6) . . . . no
C26 C25 C30 F20 179.2(6) . . . . no
C26 C25 C30 C29 0.5(11) . . . . no
Hg6 C26 C27 F17 3.7(8) . . . . no
Hg6 C26 C27 C28 -176.6(5) . . . . no
C25 C26 C27 F17 -177.3(6) . . . . no
C25 C26 C27 C28 2.4(10) . . . . no
F17 C27 C28 F18 -2.7(10) . . . . no
F17 C27 C28 C29 177.0(6) . . . . no
C26 C27 C28 F18 177.6(6) . . . . no
C26 C27 C28 C29 -2.7(11) . . . . no
F18 C28 C29 F19 -1.1(11) . . . . no
F18 C28 C29 C30 -178.4(7) . . . . no
C27 C28 C29 F19 179.2(7) . . . . no
C27 C28 C29 C30 1.9(11) . . . . no
F19 C29 C30 F20 3.2(11) . . . . no
F19 C29 C30 C25 -178.1(7) . . . . no
C28 C29 C30 F20 -179.6(7) . . . . no
C28 C29 C30 C25 -0.8(12) . . . . no
Hg6 C31 C32 Hg4 4.1(7) . . . . no
Hg6 C31 C32 C33 179.6(5) . . . . no
C36 C31 C32 Hg4 -175.4(5) . . . . no
C36 C31 C32 C33 0.1(10) . . . . no
Hg6 C31 C36 F24 1.1(9) . . . . no
Hg6 C31 C36 C35 -179.0(6) . . . . no
C32 C31 C36 F24 -179.4(6) . . . . no
C32 C31 C36 C35 0.6(11) . . . . no
Hg4 C32 C33 F21 -3.6(9) . . . . no
Hg4 C32 C33 C34 175.3(6) . . . . no
C31 C32 C33 F21 -179.1(6) . . . . no
C31 C32 C33 C34 -0.2(11) . . . . no
F21 C33 C34 F22 1.5(11) . . . . no
F21 C33 C34 C35 178.5(7) . . . . no
C32 C33 C34 F22 -177.4(6) . . . . no
C32 C33 C34 C35 -0.4(12) . . . . no
F22 C34 C35 F23 -3.2(11) . . . . no
F22 C34 C35 C36 178.1(7) . . . . no
C33 C34 C35 F23 179.8(7) . . . . no
C33 C34 C35 C36 1.1(11) . . . . no
F23 C35 C36 F24 0.1(11) . . . . no
F23 C35 C36 C31 -179.9(7) . . . . no
C34 C35 C36 F24 178.8(7) . . . . no
C34 C35 C36 C31 -1.2(12) . . . . 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
Hg1 C51 3.429(7) . . no
Hg1 P1 3.1999(18) . . no
Hg2 P1 3.4143(17) . . no
Hg2 C20 3.444(7) . 1_554 no
Hg2 P8 3.408(2) . 1_554 no
Hg4 P6 3.2560(18) . 1_655 no
Hg4 C68 3.389(7) . 1_655 no
Hg5 P6 3.3922(18) . 1_655 no
Hg6 F2 3.122(4) . 1_556 no
Fe1 H45A 3.3700 . . no
Fe2 H60A 3.4000 . . no
Cl2 F12 3.394(5) . 1_556 no
Cl2 F5 3.193(5) . 1_556 no
Cl3 F22 3.394(5) . 2_646 no
Cl4 F14 3.241(5) . 1_455 no
Cl5 F10 3.196(4) . 1_455 no
Cl5 F15 3.397(5) . 1_455 no
Cl6 C11 3.611(8) . 1_556 no
Cl6 P7 3.743(3) . . no
Cl6 F23 3.205(5) . 2_646 no
Cl6 C12 3.568(8) . 1_556 no
Cl6 P5 3.658(3) . 1_556 no
Cl2 H48A 3.0000 . 1_556 no
Cl2 H72A 2.8700 . . no
Cl4 H73A 2.7800 . . no
P1 P4 3.386(3) . . no
P1 C39 3.363(6) . . no
P1 Hg1 3.1999(18) . . no
P1 C40 3.630(6) . . no
P1 P3 3.368(3) . . no
P1 Hg2 3.4143(17) . . no
P2 P4 3.431(3) . . no
P2 C51 3.676(7) . . no
P2 C52 3.693(6) . . no
P2 P5 3.441(3) . . no
P2 C41 3.578(6) . . no
P2 P8 3.684(2) . 1_554 no
P2 C50 3.698(6) . . no
P2 C40 3.333(6) . . no
P3 P7 3.679(2) . 1_554 no
P3 P5 3.401(3) . . no
P3 P1 3.368(3) . . no
P3 C37 3.666(6) . . no
P3 C41 3.357(6) . . no
P3 Hg5 3.3444(19) . 1_454 no
P4 C37 3.396(6) . . no
P4 F13 3.370(4) . 1_454 no
P4 P1 3.386(3) . . no
P4 P2 3.431(3) . . no
P4 C38 3.650(6) . . no
P4 C73 3.685(7) . 1_554 no
P5 C48 3.443(6) . . no
P5 C39 3.646(6) . . no
P5 P2 3.441(3) . . no
P5 C38 3.432(6) . . no
P5 P3 3.401(3) . . no
P5 Cl6 3.658(3) . 1_554 no
P6 C57 3.642(6) . . no
P6 C56 3.342(6) . . no
P6 P8 3.375(3) . . no
P6 Hg5 3.3922(18) . 1_455 no
P6 Hg4 3.2560(18) . 1_455 no
P6 P9 3.377(3) . . no
P7 P3 3.679(2) . 1_556 no
P7 Cl6 3.743(3) . . no
P7 C73 3.695(8) . . no
P7 C58 3.616(6) . . no
P7 C67 3.698(6) . . no
P7 P9 3.420(3) . . no
P7 C57 3.332(6) . . no
P7 C69 3.658(7) . . no
P7 C68 3.679(7) . . no
P7 P10 3.431(3) . . no
P8 C54 3.665(6) . . no
P8 P2 3.684(2) . 1_556 no
P8 C58 3.331(6) . . no
P8 P10 3.411(3) . . no
P8 P6 3.375(3) . . no
P8 Hg2 3.408(2) . 1_556 no
P9 F1 3.347(4) . 1_556 no
P9 P6 3.377(3) . . no
P9 C54 3.405(6) . . no
P9 P7 3.420(3) . . no
P9 C3 3.585(7) . 1_556 no
P10 F11 3.312(4) . 2_656 no
P10 C55 3.432(6) . . no
P10 C56 3.691(6) . . no
P10 P7 3.431(3) . . no
P10 P8 3.411(3) . . no
P10 C65 3.454(6) . . no
P1 H51C 3.1700 . . no
P2 H51C 2.9100 . . no
P2 H52A 2.9300 . . no
P3 H45A 2.8800 . . no
P4 H73A 3.1900 . 1_554 no
P4 H44C 2.9800 . . no
P5 H48A 2.6300 . . no
P7 H73B 2.9200 . . no
P7 H69C 2.8700 . . no
P7 H68A 2.9100 . . no
P8 H60A 2.9500 . . no
P9 H62C 2.8800 . . no
P10 H65C 2.8500 . . no
P10 H66C 3.1800 . . no
F1 F2 2.686(5) . . no
F1 P9 3.347(4) . 1_554 no
F1 C60 3.021(8) . 1_554 no
F1 C62 3.355(6) . 1_554 no
F2 F3 2.708(4) . . no
F2 Hg6 3.122(4) . 1_554 no
F2 F1 2.686(5) . . no
F3 Cl3 3.242(3) . 2_656 no
F3 Cl4 3.385(4) . 2_656 no
F3 C27 3.353(8) . 1_554 no
F3 C72 3.277(11) . 2_656 no
F3 F2 2.708(4) . . no
F3 F4 2.703(5) . . no
F4 F3 2.703(5) . . no
F4 C70 3.216(7) . 1_655 no
F4 C51 3.321(8) . . no
F5 F6 2.675(6) . . no
F5 Cl2 3.193(5) . 1_554 no
F5 C71 3.182(8) . 1_554 no
F6 F23 2.899(7) . 2_645 no
F6 F5 2.675(6) . . no
F6 C62 3.348(7) . 2_645 no
F6 F7 2.711(6) . . no
F7 C43 3.317(7) . 1_554 no
F7 F6 2.711(6) . . no
F7 F8 2.701(5) . . no
F8 C60 3.289(9) . 1_554 no
F8 F7 2.701(5) . . no
F9 F10 2.675(5) . . no
F10 F9 2.675(5) . . no
F10 F11 2.718(5) . . no
F10 Cl5 3.196(4) . 1_655 no
F11 F17 3.086(6) . 2_746 no
F11 F10 2.718(5) . . no
F11 F12 2.701(6) . . no
F11 P10 3.312(4) . 2_646 no
F11 Hg6 3.174(4) . 2_746 no
F12 Cl2 3.394(5) . 1_554 no
F12 F11 2.701(6) . . no
F12 C28 3.273(9) . 2_746 no
F12 C71 3.238(8) . 1_554 no
F12 C27 3.043(8) . 2_746 no
F12 F17 2.738(6) . 2_746 no
F13 F14 2.701(5) . . no
F14 F15 2.715(6) . . no
F14 F13 2.701(5) . . no
F15 F16 2.695(5) . . no
F15 F14 2.715(6) . . no
F15 C9 3.305(9) . 1_556 no
F15 C10 3.301(9) . 1_556 no
F15 Cl5 3.397(5) . 1_655 no
F16 F15 2.695(5) . . no
F16 C53 3.066(7) . . no
F16 C68 3.313(9) . 1_655 no
F17 F18 2.701(6) . . no
F18 F17 2.701(6) . . no
F18 F19 2.710(6) . . no
F19 F18 2.710(6) . . no
F19 F20 2.677(5) . . no
F20 F19 2.677(5) . . no
F21 F22 2.699(6) . . no
F22 Cl3 3.394(5) . 2_656 no
F22 C72 3.061(12) . 2_656 no
F22 F21 2.699(6) . . no
F22 F23 2.690(6) . . no
F23 F22 2.690(6) . . no
F23 F6 2.899(7) . 2_655 no
F23 C10 3.273(9) . 2_655 no
F23 F24 2.699(6) . . no
F24 F23 2.699(6) . . no
F1 H62C 2.8200 . 1_554 no
F1 H60A 2.5200 . 1_554 no
F1 H60B 2.7200 . 1_554 no
F2 H47A 2.8500 . 2_655 no
F2 H48C 2.6400 . 2_655 no
F4 H70A 2.7500 . 1_655 no
F5 H71B 2.8000 . 1_554 no
F6 H62A 2.6100 . 2_645 no
F7 H43B 2.8200 . 1_554 no
F8 H53A 2.7500 . 1_554 no
F8 H60A 2.8500 . 1_554 no
F9 H51A 2.7900 . . no
F9 H70B 2.7300 . 1_655 no
F10 H66B 2.6300 . 2_646 no
F11 H65C 2.5400 . 2_646 no
F12 H71B 2.7600 . 1_554 no
F15 H64C 2.5600 . 2_646 no
F16 H53B 2.8000 . . no
F16 H68B 2.8700 . 1_655 no
F16 H53C 2.6200 . . no
F21 H52B 2.8500 . . no
F21 H60B 2.8700 . . no
F21 H53B 2.6800 . . no
F21 H68C 2.8300 . 1_655 no
F22 H71A 2.8500 . 2_656 no
F22 H72A 2.8200 . 2_656 no
F22 H72B 2.6800 . 2_656 no
F22 H61B 2.8100 . . no
C3 P9 3.585(7) . 1_554 no
C4 C26 3.480(9) . 1_554 no
C5 C25 3.427(10) . 1_554 no
C5 C26 3.404(10) . 1_554 no
C6 C25 3.553(9) . 1_554 no
C7 C24 3.575(9) . 1_554 no
C7 C23 3.361(9) . 1_554 no
C8 C22 3.422(10) . 1_554 no
C8 C23 3.462(9) . 1_554 no
C9 F15 3.305(9) . 1_554 no
C10 F15 3.301(9) . 1_554 no
C10 F23 3.273(9) . 2_645 no
C11 Cl6 3.611(8) . 1_554 no
C12 Cl6 3.568(8) . 1_554 no
C17 F17 3.206(8) . 2_746 no
C18 C49 3.476(10) . . no
C18 F17 3.042(7) . 2_746 no
C20 Hg2 3.444(7) . 1_556 no
C22 C8 3.422(10) . 1_556 no
C23 C7 3.361(9) . 1_556 no
C23 C8 3.462(9) . 1_556 no
C24 C7 3.575(9) . 1_556 no
C25 C5 3.427(10) . 1_556 no
C25 C6 3.553(9) . 1_556 no
C26 C5 3.404(10) . 1_556 no
C26 C4 3.480(9) . 1_556 no
C27 F3 3.353(8) . 1_556 no
C36 C66 3.476(10) . 1_655 no
C37 C40 2.337(8) . . no
C37 C39 2.306(9) . . no
C37 C46 2.758(8) . . no
C37 P3 3.666(6) . . no
C37 P4 3.396(6) . . no
C38 P4 3.650(6) . . no
C38 C42 2.785(9) . . no
C38 C41 2.320(8) . . no
C38 C40 2.352(8) . . no
C38 P5 3.432(6) . . no
C39 C37 2.306(9) . . no
C39 C41 2.244(9) . . no
C39 C46 2.573(8) . . no
C39 C50 2.638(8) . . no
C39 P5 3.646(6) . . no
C39 P1 3.363(6) . . no
C40 P1 3.630(6) . . no
C40 C37 2.337(8) . . no
C40 P2 3.333(6) . . no
C40 C38 2.352(8) . . no
C41 P2 3.578(6) . . no
C41 C50 2.582(9) . . no
C41 C42 2.565(8) . . no
C41 C39 2.244(9) . . no
C41 P3 3.357(6) . . no
C41 C38 2.320(8) . . no
C43 F7 3.317(7) . 1_556 no
C43 F24 3.245(7) . 2_646 no
C44 F17 3.178(7) . 2_646 no
C44 C48 3.303(10) . . no
C45 F13 3.178(6) . 1_454 no
C45 F20 3.184(9) . 1_454 no
C48 P5 3.443(6) . . no
C48 C44 3.303(10) . . no
C49 C18 3.476(10) . . no
C51 F4 3.321(8) . . no
C51 P2 3.676(7) . . no
C51 Hg1 3.429(7) . . no
C52 P2 3.693(6) . . no
C53 F16 3.066(7) . . no
C54 C57 2.361(8) . . no
C54 C63 2.771(8) . . no
C54 P8 3.665(6) . . no
C54 P9 3.405(6) . . no
C54 C56 2.339(9) . . no
C55 C59 2.771(9) . . no
C55 P10 3.432(6) . . no
C55 C58 2.290(8) . . no
C55 C57 2.342(8) . . no
C56 P10 3.691(6) . . no
C56 C67 2.637(8) . . no
C56 C54 2.339(9) . . no
C56 C58 2.256(9) . . no
C56 C63 2.589(8) . . no
C56 P6 3.342(6) . . no
C57 P6 3.642(6) . . no
C57 C54 2.361(8) . . no
C57 P7 3.332(6) . . no
C57 C55 2.342(8) . . no
C58 C67 2.617(9) . . no
C58 C56 2.256(9) . . no
C58 P8 3.331(6) . . no
C58 C59 2.525(8) . . no
C58 C55 2.290(8) . . no
C58 P7 3.616(6) . . no
C60 F8 3.289(9) . 1_556 no
C60 F1 3.021(8) . 1_556 no
C61 F19 3.290(8) . 1_454 no
C62 F6 3.348(7) . 2_655 no
C62 C65 3.327(9) . . no
C62 F1 3.355(6) . 1_556 no
C65 P10 3.454(6) . . no
C65 C62 3.327(9) . . no
C66 C36 3.476(10) . 1_455 no
C68 P7 3.679(7) . . no
C68 Hg4 3.389(7) . 1_455 no
C68 F16 3.313(9) . 1_455 no
C69 P7 3.658(7) . . no
C70 F4 3.216(7) . 1_455 no
C71 F5 3.182(8) . 1_556 no
C71 F12 3.238(8) . 1_556 no
C72 F22 3.061(12) . 2_646 no
C73 P7 3.695(8) . . no
C73 P4 3.685(7) . 1_556 no
C13 H49A 2.9300 . . no
C18 H49A 3.0100 . . no
C31 H66C 2.9500 . 1_655 no
C32 H60B 2.9300 . . no
C33 H60B 2.8400 . . no
C34 H61B 3.0500 . . no
C36 H66C 3.1000 . 1_655 no
C37 H41 2.1100 . . no
C37 H47B 3.1000 . . no
C38 H39 2.1000 . . no
C39 H53C 2.9400 . . no
C39 H51A 2.8600 . . no
C39 H49C 2.6200 . . no
C39 H49A 2.7200 . . no
C40 H41 2.0600 . . no
C40 H39 2.1000 . . no
C41 H43B 2.8300 . . no
C41 H53A 3.0800 . . no
C41 H45A 2.8200 . . no
C41 H45B 2.6800 . . no
C41 H52C 2.7100 . . no
C41 H52A 3.0900 . . no
C43 H47B 2.9300 . . no
C44 H47B 3.0000 . . no
C44 H48B 2.4400 . . no
C45 H41 2.5600 . . no
C46 H44B 3.0800 . . no
C47 H44B 2.9800 . . no
C47 H43C 2.8400 . . no
C48 H44B 2.7500 . . no
C48 H44C 3.0900 . . no
C49 H39 2.4900 . . no
C51 H39 2.9900 . . no
C52 H41 2.7400 . . no
C54 H58 2.0700 . . no
C54 H65B 3.0700 . . no
C55 H56 2.1100 . . no
C56 H70A 3.0000 . . no
C56 H68C 2.8200 . . no
C56 H66A 2.6700 . . no
C56 H66C 2.7200 . . no
C57 H56 2.0900 . . no
C57 H58 2.1000 . . no
C58 H60C 2.7000 . . no
C58 H61A 2.9000 . . no
C58 H70C 3.0500 . . no
C58 H69A 2.7800 . . no
C58 H60A 2.7600 . . no
C58 H69C 3.0200 . . no
C60 H58 2.5100 . . no
C61 H64B 2.9100 . . no
C62 H65B 2.4600 . . no
C64 H61C 2.8600 . . no
C65 H62A 2.7300 . . no
C66 H56 2.5000 . . no
C68 H56 2.9600 . . no
C69 H58 2.7500 . . no
H39 H51A 2.4400 . . no
H39 H49C 2.1700 . . no
H39 C51 2.9900 . . no
H39 H49A 2.3000 . . no
H39 C49 2.4900 . . no
H41 C52 2.7400 . . no
H41 H45A 2.5200 . . no
H41 H45B 2.1500 . . no
H41 C45 2.5600 . . no
H41 H52C 2.2500 . . no
H43A H45C 2.5900 . . no
H43A H44A 2.6000 . . no
H43B H69A 2.5200 . . no
H43B F7 2.8200 . 1_556 no
H43B C41 2.8300 . . no
H43B H45B 2.3600 . . no
H43C H44B 2.4800 . . no
H43C F24 2.6600 . 2_646 no
H43C C47 2.8400 . . no
H43C H47B 2.1200 . . no
H44A F17 2.8000 . 2_646 no
H44A H45C 2.3000 . . no
H44A C17 3.0800 . 1_455 no
H44A H43A 2.6000 . . no
H44B C48 2.7500 . . no
H44B C47 2.9800 . . no
H44B H47B 2.2200 . . no
H44B C46 3.0800 . . no
H44B H43C 2.4800 . . no
H44B H48B 1.9100 . . no
H44C P4 2.9800 . . no
H44C H48B 2.2200 . . no
H44C C48 3.0900 . . no
H45A H41 2.5200 . . no
H45A C41 2.8200 . . no
H45A P3 2.8800 . . no
H45A F20 2.8400 . 1_454 no
H45A Fe1 3.3700 . . no
H45A F13 2.6000 . 1_454 no
H45B H41 2.1500 . . no
H45B C41 2.6800 . . no
H45B F20 2.7100 . 1_454 no
H45B H43B 2.3600 . . no
H45C C14 2.9400 . 1_455 no
H45C C15 2.8400 . 1_455 no
H45C H43A 2.5900 . . no
H45C H44A 2.3000 . . no
H47A F2 2.8500 . 2_645 no
H47A H49B 2.4500 . . no
H47A H48C 2.4800 . . no
H47B H48B 2.5500 . . no
H47B C44 3.0000 . . no
H47B C37 3.1000 . . no
H47B H43C 2.1200 . . no
H47B H44B 2.2200 . . no
H47B C43 2.9300 . . no
H47C H49C 2.4700 . . no
H48A H49A 2.4800 . . no
H48A Cl2 3.0000 . 1_554 no
H48A P5 2.6300 . . no
H48B H44B 1.9100 . . no
H48B H47B 2.5500 . . no
H48B H44C 2.2200 . . no
H48B C44 2.4400 . . no
H48C H47A 2.4800 . . no
H48C F2 2.6400 . 2_645 no
H48C H49B 2.4000 . . no
H49A C18 3.0100 . . no
H49A C39 2.7200 . . no
H49A C13 2.9300 . . no
H49A H48A 2.4800 . . no
H49A H39 2.3000 . . no
H49B H47A 2.4500 . . no
H49B H48C 2.4000 . . no
H49C C39 2.6200 . . no
H49C H47C 2.4700 . . no
H49C H39 2.1700 . . no
H51A C39 2.8600 . . no
H51A F9 2.7900 . . no
H51A H39 2.4400 . . no
H51A H53C 2.4800 . . no
H51B H52B 2.4800 . . no
H51B H53B 2.5100 . . no
H51C P2 2.9100 . . no
H51C H52A 2.5400 . . no
H51C P1 3.1700 . . no
H52A C41 3.0900 . . no
H52A P2 2.9300 . . no
H52A Cl1 3.0900 . 2_656 no
H52A H51C 2.5400 . . no
H52B F21 2.8500 . . no
H52B H51B 2.4800 . . no
H52B H53B 2.4700 . . no
H52C H41 2.2500 . . no
H52C H53A 2.5300 . . no
H52C C41 2.7100 . . no
H53A H52C 2.5300 . . no
H53A C41 3.0800 . . no
H53A F8 2.7500 . 1_556 no
H53B F16 2.8000 . . no
H53B H51B 2.5100 . . no
H53B H52B 2.4700 . . no
H53B F21 2.6800 . . no
H53C H51A 2.4800 . . no
H53C F16 2.6200 . . no
H53C C39 2.9400 . . no
H56 H68C 2.4100 . . no
H56 C66 2.5000 . . no
H56 H66C 2.3200 . . no
H56 H66A 2.1900 . . no
H56 C68 2.9600 . . no
H58 H60A 2.4200 . . no
H58 H60C 2.1700 . . no
H58 C69 2.7500 . . no
H58 C60 2.5100 . . no
H58 H69A 2.3300 . . no
H60A C58 2.7600 . . no
H60A F8 2.8500 . 1_556 no
H60A F1 2.5200 . 1_556 no
H60A P8 2.9500 . . no
H60A H58 2.4200 . . no
H60A Fe2 3.4000 . . no
H60B C33 2.8400 . . no
H60B H61B 2.5300 . . no
H60B C32 2.9300 . . no
H60B F21 2.8700 . . no
H60B H62B 2.2000 . . no
H60B F1 2.7200 . 1_556 no
H60C H61B 2.5900 . . no
H60C H58 2.1700 . . no
H60C C58 2.7000 . . no
H60C H61A 2.4100 . . no
H61A H60C 2.4100 . . no
H61A F19 2.5700 . 1_454 no
H61A C58 2.9000 . . no
H61B H62B 2.5900 . . no
H61B H60C 2.5900 . . no
H61B C34 3.0500 . . no
H61B H60B 2.5300 . . no
H61B F22 2.8100 . . no
H61C C64 2.8600 . . no
H61C H64B 2.0900 . . no
H61C H62A 2.4600 . . no
H62A F6 2.6100 . 2_655 no
H62A H65B 1.9700 . . no
H62A H61C 2.4600 . . no
H62A H64B 2.4700 . . no
H62A C65 2.7300 . . no
H62B H61B 2.5900 . . no
H62B H60B 2.2000 . . no
H62C H65B 2.2400 . . no
H62C F1 2.8200 . 1_556 no
H62C P9 2.8800 . . no
H64A H66A 2.5000 . . no
H64B H62A 2.4700 . . no
H64B C61 2.9100 . . no
H64B H61C 2.0900 . . no
H64C H65A 2.4100 . . no
H64C F15 2.5600 . 2_656 no
H64C H66B 2.4900 . . no
H65A H66B 2.5900 . . no
H65A H64C 2.4100 . . no
H65B H62C 2.2400 . . no
H65B H62A 1.9700 . . no
H65B C54 3.0700 . . no
H65B C62 2.4600 . . no
H65C F11 2.5400 . 2_656 no
H65C H66C 2.4000 . . no
H65C P10 2.8500 . . no
H65C H66B 2.4900 . . no
H66A H56 2.1900 . . no
H66A H64A 2.5000 . . no
H66A C56 2.6700 . . no
H66A Cl3 2.9900 . 2_556 no
H66B F10 2.6300 . 2_656 no
H66B H65C 2.4900 . . no
H66B H64C 2.4900 . . no
H66B H65A 2.5900 . . no
H66B Cl5 3.0800 . 2_556 no
H66C H65C 2.4000 . . no
H66C H56 2.3200 . . no
H66C P10 3.1800 . . no
H66C C56 2.7200 . . no
H66C C31 2.9500 . 1_455 no
H66C C36 3.1000 . 1_455 no
H68A P7 2.9100 . . no
H68B H70B 2.5300 . . no
H68B F16 2.8700 . 1_455 no
H68B H69B 2.4600 . . no
H68C F21 2.8300 . 1_455 no
H68C H70A 2.5100 . . no
H68C H56 2.4100 . . no
H68C C56 2.8200 . . no
H69A H58 2.3300 . . no
H69A H43B 2.5200 . . no
H69A H70C 2.4100 . . no
H69A C58 2.7800 . . no
H69B H70B 2.5100 . . no
H69B H68B 2.4600 . . no
H69C C58 3.0200 . . no
H69C P7 2.8700 . . no
H70A H68C 2.5100 . . no
H70A C56 3.0000 . . no
H70A F4 2.7500 . 1_455 no
H70A Cl3 3.0200 . 2_556 no
H70B H69B 2.5100 . . no
H70B F9 2.7300 . 1_455 no
H70B H68B 2.5300 . . no
H70C C58 3.0500 . . no
H70C H69A 2.4100 . . no
H70C F20 2.7800 . 1_454 no
H70C F19 2.8600 . 1_454 no
H71A F22 2.8500 . 2_646 no
H71B F12 2.7600 . 1_556 no
H71B F5 2.8000 . 1_556 no
H72A Cl2 2.8700 . . no
H72A F22 2.8200 . 2_646 no
H72B F22 2.6800 . 2_646 no
H73A Cl4 2.7800 . . no
H73A P4 3.1900 . 1_556 no
H73B P7 2.9200 . . 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)
#
C48 H48A P5 0.9600 2.6300 3.443(6) 143.00 . yes
C60 H60A F1 0.9600 2.5200 3.021(8) 113.00 1_556 yes
C65 H65C P10 0.9600 2.8500 3.454(6) 122.00 . yes
C65 H65C F11 0.9600 2.5400 3.457(8) 159.00 2_656 yes
C69 H69C P7 0.9600 2.8700 3.658(7) 140.00 . yes
C73 H73A Cl4 0.9700 2.7800 3.715(8) 163.00 . yes


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012621'
#######################################################################
#
#                 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         
'C28 H15 As5 F12 Fe Hg3, 2(C10 H15 As5 Fe), C7 H8'
_chemical_formula_structural     ?
_chemical_formula_sum            'C55 H53 As15 F12 Fe3 Hg3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2835.09
_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
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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 0.0033 0.0016 '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                   48.2155(11)
_cell_length_b                   14.1380(2)
_cell_length_c                   22.3159(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.887(2)
_cell_angle_gamma                90
_cell_volume                     14304.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    14030
_cell_measurement_theta_min      2.8092
_cell_measurement_theta_max      29.4131
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.2921
_exptl_crystal_size_mid          0.0930
_exptl_crystal_size_min          0.0508
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             10432
_exptl_crystal_density_meas_temp ?



_exptl_absorpt_coefficient_mu    13.914
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            39165
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15949
# number of observed reflections (> n sig(I))
_reflns_number_gt                13516
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0181P)²+43.5256P] 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         15949
_refine_ls_number_parameters     863
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.129

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

# 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
Hg1 Hg Uani 0.84078(1) 0.10180(1) 0.16059(1) 1.000 0.0215(1) . .
Hg2 Hg Uani 0.82697(1) -0.14968(1) 0.15554(1) 1.000 0.0212(1) . .
Hg3 Hg Uani 0.89407(1) -0.05645(1) 0.26518(1) 1.000 0.0217(1) . .
As1 As Uani 0.75609(1) 0.04834(3) 0.21171(2) 1.000 0.0332(1) . .
As2 As Uani 0.75442(1) -0.11541(3) 0.21008(2) 1.000 0.0322(2) . .
As3 As Uani 0.80058(1) -0.17297(3) 0.27242(2) 1.000 0.0304(2) . .
As4 As Uani 0.83164(1) -0.04203(4) 0.30907(2) 1.000 0.0319(1) . .
As5 As Uani 0.80371(1) 0.09464(3) 0.27252(2) 1.000 0.0325(2) . .
Fe1 Fe Uani 0.78086(1) -0.03627(4) 0.31477(3) 1.000 0.0176(2) . .
F1 F Uani 0.76502(6) -0.18319(17) 0.04989(13) 1.000 0.0348(9) . .
F2 F Uani 0.72443(5) -0.06506(19) -0.02748(12) 1.000 0.0347(9) . .
F3 F Uani 0.73491(5) 0.12361(18) -0.02405(13) 1.000 0.0331(8) . .
F4 F Uani 0.78651(6) 0.19463(16) 0.05503(13) 1.000 0.0308(8) . .
F5 F Uani 0.93349(6) -0.23308(18) 0.33279(13) 1.000 0.0339(9) . .
F6 F Uani 0.92399(6) -0.42078(18) 0.32224(14) 1.000 0.0370(9) . .
F7 F Uani 0.87095(6) -0.49012(16) 0.24560(13) 1.000 0.0344(9) . .
F8 F Uani 0.82891(6) -0.37146(17) 0.17438(12) 1.000 0.0305(8) . .
F9 F Uani 0.86758(6) 0.30907(17) 0.18995(13) 1.000 0.0365(9) . .
F10 F Uani 0.92002(6) 0.37443(17) 0.26933(14) 1.000 0.0406(10) . .
F11 F Uani 0.95865(6) 0.25445(19) 0.35195(15) 1.000 0.0448(10) . .
F12 F Uani 0.94582(6) 0.06895(18) 0.35233(14) 1.000 0.0378(9) . .
C1 C Uani 0.79048(9) 0.0202(3) 0.4064(2) 1.000 0.0236(12) . .
C2 C Uani 0.76064(10) 0.0422(3) 0.3692(2) 1.000 0.0226(12) . .
C3 C Uani 0.74529(9) -0.0446(3) 0.3497(2) 1.000 0.0225(12) . .
C4 C Uani 0.76558(10) -0.1204(3) 0.3751(2) 1.000 0.0239(11) . .
C5 C Uani 0.79350(9) -0.0806(3) 0.4099(2) 1.000 0.0232(12) . .
C6 C Uani 0.81415(11) 0.0897(4) 0.4407(2) 1.000 0.0402(17) . .
C7 C Uani 0.74763(12) 0.1393(3) 0.3562(3) 1.000 0.0415(18) . .
C8 C Uani 0.71281(10) -0.0547(4) 0.3139(3) 1.000 0.0420(17) . .
C9 C Uani 0.75780(13) -0.2237(3) 0.3693(3) 1.000 0.046(2) . .
C10 C Uani 0.82032(11) -0.1371(4) 0.4465(2) 1.000 0.0404(17) . .
C31 C Uani 0.80298(9) 0.0423(3) 0.09581(19) 1.000 0.0198(12) . .
C32 C Uani 0.79742(9) -0.0557(3) 0.0945(2) 1.000 0.0225(12) . .
C33 C Uani 0.77123(10) -0.0891(3) 0.0528(2) 1.000 0.0233(12) . .
C34 C Uani 0.74996(9) -0.0305(3) 0.0133(2) 1.000 0.0256(12) . .
C35 C Uani 0.75524(9) 0.0655(3) 0.0147(2) 1.000 0.0240(12) . .
C36 C Uani 0.78180(9) 0.1001(3) 0.0556(2) 1.000 0.0225(12) . .
C37 C Uani 0.85899(9) -0.2380(3) 0.21566(19) 1.000 0.0209(11) . .
C38 C Uani 0.88599(9) -0.2013(3) 0.2579(2) 1.000 0.0217(11) . .
C39 C Uani 0.90668(9) -0.2644(3) 0.2926(2) 1.000 0.0248(12) . .
C40 C Uani 0.90259(10) -0.3610(3) 0.2887(2) 1.000 0.0255(12) . .
C41 C Uani 0.87597(10) -0.3966(3) 0.2500(2) 1.000 0.0258(14) . .
C42 C Uani 0.85454(9) -0.3341(3) 0.2140(2) 1.000 0.0233(12) . .
C43 C Uani 0.89997(9) 0.0895(3) 0.2692(2) 1.000 0.0224(11) . .
C44 C Uani 0.87954(9) 0.1518(3) 0.2276(2) 1.000 0.0226(12) . .
C45 C Uani 0.88688(10) 0.2472(3) 0.2298(2) 1.000 0.0251(14) . .
C46 C Uani 0.91298(10) 0.2816(3) 0.2694(2) 1.000 0.0275(16) . .
C47 C Uani 0.93277(10) 0.2209(3) 0.3112(2) 1.000 0.0298(14) . .
C48 C Uani 0.92562(9) 0.1263(3) 0.3104(2) 1.000 0.0260(14) . .
As11 As Uani 0.60584(10) 0.6057(3) -0.1051(3) 0.530 0.0462(12) . .
As12 As Uani 0.61225(9) 0.4502(3) -0.0705(2) 0.530 0.0381(11) . .
As13 As Uani 0.57021(9) 0.3666(3) -0.1272(2) 0.530 0.0382(7) . .
As14 As Uani 0.53798(9) 0.4709(5) -0.1959(3) 0.530 0.0464(11) . .
As15 As Uani 0.55931(14) 0.6189(4) -0.1817(3) 0.530 0.0497(15) . .
Fe3 Fe Uani 0.56416(1) 0.53142(4) -0.08518(3) 1.000 0.0226(2) . .
As16 As Uani 0.5765(3) 0.6578(6) -0.1544(6) 0.280 0.064(3) . .
As17 As Uani 0.53988(17) 0.5503(17) -0.2033(3) 0.280 0.090(5) . .
As18 As Uani 0.5559(4) 0.4020(10) -0.1611(9) 0.280 0.092(5) . .
As19 As Uani 0.6029(3) 0.4192(8) -0.0870(6) 0.280 0.063(4) . .
As20 As Uani 0.6156(2) 0.5775(10) -0.0852(4) 0.280 0.050(2) . .
As21 As Uani 0.5926(8) 0.6465(15) -0.1281(13) 0.190 0.109(10) . .
As22 As Uani 0.61591(16) 0.511(3) -0.0761(4) 0.190 0.105(6) . .
As23 As Uani 0.5837(8) 0.3882(17) -0.1120(8) 0.190 0.097(8) . .
As24 As Uani 0.5422(4) 0.4425(16) -0.1863(8) 0.190 0.062(7) . .
As25 As Uani 0.5470(6) 0.602(2) -0.1966(9) 0.190 0.074(9) . .
C21 C Uani 0.54978(10) 0.6384(3) -0.0373(2) 1.000 0.0261(12) . .
C22 C Uani 0.52606(9) 0.5757(3) -0.0675(2) 1.000 0.0232(12) . .
C23 C Uani 0.53417(9) 0.4830(3) -0.0420(2) 1.000 0.0243(12) . .
C24 C Uani 0.56311(10) 0.4891(3) 0.0050(2) 1.000 0.0260(12) . .
C25 C Uani 0.57279(9) 0.5852(3) 0.0074(2) 1.000 0.0251(12) . .
C26 C Uani 0.54997(12) 0.7430(3) -0.0460(3) 1.000 0.0410(16) . .
C27 C Uani 0.49653(10) 0.6030(3) -0.1139(2) 1.000 0.0354(17) . .
C28 C Uani 0.51498(11) 0.3975(3) -0.0570(2) 1.000 0.0361(17) . .
C29 C Uani 0.57922(11) 0.4103(4) 0.0473(2) 1.000 0.0380(17) . .
C30 C Uani 0.60092(10) 0.6255(4) 0.0525(2) 1.000 0.0382(17) . .
As6 As Uani 0.61973(1) 0.16704(3) -0.03560(3) 1.000 0.0353(2) . .
As7 As Uani 0.61773(1) 0.15842(3) 0.06704(3) 1.000 0.0360(2) . .
As8 As Uani 0.66104(1) 0.08753(3) 0.13237(2) 1.000 0.0324(2) . .
As9 As Uani 0.68909(1) 0.04931(3) 0.06936(2) 1.000 0.0289(1) . .
As10 As Uani 0.66389(1) 0.09965(3) -0.03424(2) 1.000 0.0304(2) . .
Fe2 Fe Uani 0.63514(1) 0.01498(4) 0.02456(3) 1.000 0.0212(2) . .
C11 C Uani 0.63941(9) -0.1238(3) -0.0051(2) 1.000 0.0244(14) . .
C12 C Uani 0.61412(10) -0.0798(3) -0.0492(2) 1.000 0.0264(12) . .
C13 C Uani 0.59443(9) -0.0545(3) -0.0168(2) 1.000 0.0252(12) . .
C14 C Uani 0.60767(10) -0.0836(3) 0.0481(2) 1.000 0.0251(12) . .
C15 C Uani 0.63557(10) -0.1253(3) 0.0553(2) 1.000 0.0256(11) . .
C16 C Uani 0.66451(11) -0.1673(3) -0.0209(3) 1.000 0.0361(16) . .
C17 C Uani 0.60833(11) -0.0688(4) -0.1194(2) 1.000 0.0369(17) . .
C18 C Uani 0.56460(10) -0.0105(3) -0.0462(3) 1.000 0.0362(17) . .
C19 C Uani 0.59366(11) -0.0788(4) 0.0983(2) 1.000 0.0368(17) . .
C20 C Uani 0.65623(11) -0.1692(3) 0.1153(2) 1.000 0.0373(16) . .
C49 C Uani 0.00000 0.4704(7) 0.25000 1.000 0.082(5) . .
C50 C Uani -0.02455(17) 0.5220(6) 0.2464(4) 1.000 0.090(4) . .
C51 C Uani -0.02448(16) 0.6210(6) 0.2469(4) 1.000 0.084(3) . .
C52 C Uani 0.00000 0.6680(7) 0.25000 1.000 0.064(3) . .
C53 C Uani 0.00000 0.3624(3) 0.25000 1.000 0.162(10) . .
C54 C Uiso 0.99170 0.5598(3) 0.48020 0.500 0.059(3) . .
C55 C Uiso 0.98960 0.4812(3) 0.44150 0.500 0.047(3) . .
C56 C Uiso 1.00090 0.3946(3) 0.46860 0.500 0.075(4) . .
C57 C Uiso 1.01420 0.3868(3) 0.53420 0.500 0.093(5) . .
C58 C Uiso 1.01630 0.4655(3) 0.57290 0.500 0.069(4) . .
C59 C Uiso 1.00500 0.5520(3) 0.54580 0.500 0.089(5) . .
C60 C Uiso 0.97800 0.6555(3) 0.44930 0.500 0.165(10) . .
H6A H Uiso 0.83220 0.05640 0.46210 1.000 0.0600 calc R
H6B H Uiso 0.80820 0.12400 0.47140 1.000 0.0600 calc R
H6C H Uiso 0.81720 0.13320 0.41050 1.000 0.0600 calc R
H7A H Uiso 0.76280 0.18550 0.37450 1.000 0.0620 calc R
H7B H Uiso 0.73250 0.14570 0.37480 1.000 0.0620 calc R
H7C H Uiso 0.73930 0.14920 0.31100 1.000 0.0620 calc R
H8A H Uiso 0.70790 -0.12050 0.30660 1.000 0.0630 calc R
H8B H Uiso 0.70790 -0.02250 0.27380 1.000 0.0630 calc R
H8C H Uiso 0.70190 -0.02760 0.33850 1.000 0.0630 calc R
H9A H Uiso 0.73750 -0.23120 0.34300 1.000 0.0680 calc R
H9B H Uiso 0.76080 -0.24940 0.41080 1.000 0.0680 calc R
H9C H Uiso 0.77020 -0.25640 0.35020 1.000 0.0680 calc R
H10A H Uiso 0.83650 -0.09490 0.46610 1.000 0.0610 calc R
H10B H Uiso 0.82540 -0.17890 0.41800 1.000 0.0610 calc R
H10C H Uiso 0.81620 -0.17350 0.47880 1.000 0.0610 calc R
H26A H Uiso 0.53210 0.76210 -0.07890 1.000 0.0620 calc R
H26B H Uiso 0.56660 0.76050 -0.05780 1.000 0.0620 calc R
H26C H Uiso 0.55130 0.77390 -0.00680 1.000 0.0620 calc R
H27A H Uiso 0.49660 0.66910 -0.12380 1.000 0.0530 calc R
H27B H Uiso 0.48160 0.59080 -0.09550 1.000 0.0530 calc R
H27C H Uiso 0.49250 0.56650 -0.15230 1.000 0.0530 calc R
H28A H Uiso 0.52570 0.34430 -0.03360 1.000 0.0540 calc R
H28B H Uiso 0.50900 0.38450 -0.10190 1.000 0.0540 calc R
H28C H Uiso 0.49790 0.40840 -0.04520 1.000 0.0540 calc R
H29A H Uiso 0.56800 0.35300 0.03560 1.000 0.0570 calc R
H29B H Uiso 0.58190 0.42560 0.09080 1.000 0.0570 calc R
H29C H Uiso 0.59810 0.40180 0.04250 1.000 0.0570 calc R
H30A H Uiso 0.61270 0.57540 0.07760 1.000 0.0570 calc R
H30B H Uiso 0.59640 0.67050 0.08010 1.000 0.0570 calc R
H30C H Uiso 0.61160 0.65630 0.02880 1.000 0.0570 calc R
H16A H Uiso 0.66180 -0.15630 -0.06500 1.000 0.0540 calc R
H16B H Uiso 0.66500 -0.23420 -0.01300 1.000 0.0540 calc R
H16C H Uiso 0.68280 -0.13930 0.00520 1.000 0.0540 calc R
H17A H Uiso 0.62510 -0.09080 -0.12920 1.000 0.0550 calc R
H17B H Uiso 0.60490 -0.00340 -0.13090 1.000 0.0550 calc R
H17C H Uiso 0.59130 -0.10530 -0.14280 1.000 0.0550 calc R
H18A H Uiso 0.55590 -0.00070 -0.01390 1.000 0.0540 calc R
H18B H Uiso 0.55230 -0.05170 -0.07850 1.000 0.0540 calc R
H18C H Uiso 0.56660 0.04910 -0.06490 1.000 0.0540 calc R
H19A H Uiso 0.57500 -0.04730 0.08150 1.000 0.0550 calc R
H19B H Uiso 0.60620 -0.04440 0.13440 1.000 0.0550 calc R
H19C H Uiso 0.59070 -0.14170 0.11120 1.000 0.0550 calc R
H20A H Uiso 0.64860 -0.16020 0.14940 1.000 0.0560 calc R
H20B H Uiso 0.67530 -0.13970 0.12630 1.000 0.0560 calc R
H20C H Uiso 0.65810 -0.23560 0.10870 1.000 0.0560 calc R
H50 H Uiso -0.04180 0.49030 0.24360 1.000 0.1080 calc R
H51 H Uiso -0.04140 0.65400 0.24510 1.000 0.1010 calc R
H52 H Uiso 0.00000 0.73380 0.25000 1.000 0.0770 calc .
H53A H Uiso -0.01910 0.33980 0.24750 0.500 0.2420 calc .
H53B H Uiso 0.01450 0.33980 0.28860 0.500 0.2420 calc .
H53C H Uiso 0.00470 0.33980 0.21400 0.500 0.2420 calc .
H90 H Uiso 0.98070 0.48640 0.39760 0.500 0.0560 calc .
H92 H Uiso 0.99950 0.34200 0.44270 0.500 0.0900 calc .
H93 H Uiso 1.02520 0.46030 0.61680 0.500 0.0830 calc .
H94 H Uiso 1.02170 0.32890 0.55230 0.500 0.1110 calc .
H95 H Uiso 1.00640 0.60460 0.57170 0.500 0.1070 calc .
H96A H Uiso 0.98120 0.70270 0.48200 0.500 0.2480 calc .
H96B H Uiso 0.95720 0.64750 0.42780 0.500 0.2480 calc .
H96C H Uiso 0.98710 0.67520 0.41930 0.500 0.2480 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
Hg1 C31 2.080(4) . . yes
Hg1 C44 2.080(4) . . yes
Hg2 As3 3.2846(5) . . yes
Hg2 C32 2.081(4) . . yes
Hg2 C37 2.082(4) . . yes
Hg3 C38 2.081(4) . . yes
Hg3 C43 2.081(4) . . yes
As1 As2 2.3164(6) . . yes
As1 As5 2.3286(7) . . yes
As1 Fe1 2.5056(8) . . yes
As2 As3 2.3331(7) . . yes
As2 Fe1 2.5117(8) . . yes
As3 As4 2.3464(7) . . yes
As3 Fe1 2.4786(8) . . yes
As4 As5 2.3376(7) . . yes
As4 Fe1 2.4957(8) . . yes
As5 Fe1 2.4971(8) . . yes
As11 Fe3 2.439(5) . . yes
As11 As15 2.320(9) . . yes
As11 As12 2.316(6) . . yes
As12 As13 2.316(6) . . yes
As12 Fe3 2.507(5) . . yes
As13 Fe3 2.565(4) . . yes
As13 As14 2.306(8) . . yes
As14 As15 2.305(9) . . yes
As14 Fe3 2.512(6) . . yes
As15 Fe3 2.425(6) . . yes
As16 As17 2.30(2) . . yes
As16 Fe3 2.561(11) . . yes
As16 As20 2.291(17) . . yes
As17 As18 2.32(3) . . yes
As17 Fe3 2.508(7) . . yes
As18 As19 2.32(2) . . yes
As18 Fe3 2.433(16) . . yes
As19 As20 2.317(18) . . yes
As19 Fe3 2.462(14) . . yes
As20 Fe3 2.564(10) . . yes
As21 Fe3 2.52(3) . . yes
As21 As22 2.32(4) . . yes
As21 As25 2.30(4) . . yes
As22 As23 2.29(4) . . yes
As22 Fe3 2.451(9) . . yes
As23 As24 2.26(3) . . yes
As23 Fe3 2.39(3) . . yes
As24 As25 2.29(4) . . yes
As24 Fe3 2.484(18) . . yes
As25 Fe3 2.54(2) . . yes
As6 As10 2.3233(8) . . yes
As6 Fe2 2.5095(8) . . yes
As6 As7 2.3283(9) . . yes
As7 As8 2.3279(8) . . yes
As7 Fe2 2.5016(8) . . yes
As8 Fe2 2.5210(8) . . yes
As8 As9 2.3222(7) . . yes
As9 As10 2.3274(6) . . yes
As9 Fe2 2.4962(8) . . yes
As10 Fe2 2.5125(8) . . yes
Fe1 C2 2.112(5) . . yes
Fe1 C1 2.095(4) . . yes
Fe1 C3 2.115(5) . . yes
Fe1 C5 2.095(4) . . yes
Fe1 C4 2.108(5) . . yes
Fe3 C24 2.117(4) . . yes
Fe3 C25 2.106(4) . . yes
Fe3 C23 2.106(5) . . yes
Fe3 C21 2.101(4) . . yes
Fe3 C22 2.101(5) . . yes
Fe2 C15 2.096(4) . . yes
Fe2 C14 2.109(5) . . yes
Fe2 C13 2.107(4) . . yes
Fe2 C12 2.097(4) . . yes
Fe2 C11 2.103(4) . . yes
F1 C33 1.360(5) . . yes
F2 C34 1.349(5) . . yes
F3 C35 1.344(5) . . yes
F4 C36 1.356(5) . . yes
F5 C39 1.372(5) . . yes
F6 C40 1.347(5) . . yes
F7 C41 1.342(5) . . yes
F8 C42 1.358(5) . . yes
F9 C45 1.363(5) . . yes
F10 C46 1.356(5) . . yes
F11 C47 1.355(6) . . yes
F12 C48 1.364(5) . . yes
C1 C6 1.503(7) . . no
C1 C2 1.429(7) . . no
C1 C5 1.432(6) . . no
C2 C3 1.423(6) . . no
C2 C7 1.496(6) . . no
C3 C4 1.432(6) . . no
C3 C8 1.503(7) . . no
C4 C9 1.503(6) . . no
C4 C5 1.422(6) . . no
C5 C10 1.503(7) . . no
C31 C36 1.376(6) . . no
C31 C32 1.410(6) . . no
C32 C33 1.373(6) . . no
C33 C34 1.378(6) . . no
C34 C35 1.379(6) . . no
C35 C36 1.385(6) . . no
C37 C38 1.420(6) . . no
C37 C42 1.374(6) . . no
C38 C39 1.366(6) . . no
C39 C40 1.378(6) . . no
C40 C41 1.376(7) . . no
C41 C42 1.389(6) . . no
C43 C44 1.409(6) . . no
C43 C48 1.368(6) . . no
C44 C45 1.391(6) . . no
C45 C46 1.358(7) . . no
C46 C47 1.383(6) . . no
C47 C48 1.380(6) . . no
C6 H6A 0.9600 . . no
C6 H6B 0.9600 . . no
C6 H6C 0.9600 . . no
C7 H7C 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7B 0.9600 . . no
C8 H8A 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8B 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9C 0.9600 . . no
C10 H10C 0.9600 . . no
C10 H10A 0.9600 . . no
C10 H10B 0.9600 . . no
C21 C22 1.423(6) . . no
C21 C25 1.428(6) . . no
C21 C26 1.492(6) . . no
C22 C23 1.429(6) . . no
C22 C27 1.499(6) . . no
C23 C28 1.490(6) . . no
C23 C24 1.435(6) . . no
C24 C29 1.496(7) . . no
C24 C25 1.432(6) . . no
C25 C30 1.500(7) . . no
C26 H26A 0.9600 . . no
C26 H26B 0.9600 . . no
C26 H26C 0.9600 . . no
C27 H27A 0.9600 . . no
C27 H27B 0.9600 . . no
C27 H27C 0.9600 . . no
C28 H28A 0.9600 . . no
C28 H28B 0.9600 . . no
C28 H28C 0.9600 . . no
C29 H29A 0.9600 . . no
C29 H29B 0.9600 . . no
C29 H29C 0.9600 . . no
C30 H30A 0.9600 . . no
C30 H30B 0.9600 . . no
C30 H30C 0.9600 . . no
C11 C12 1.423(6) . . no
C11 C15 1.422(6) . . no
C11 C16 1.503(7) . . no
C12 C13 1.421(7) . . no
C12 C17 1.503(6) . . no
C13 C14 1.430(6) . . no
C13 C18 1.498(7) . . no
C14 C15 1.427(7) . . no
C14 C19 1.494(7) . . no
C15 C20 1.504(6) . . no
C16 H16A 0.9600 . . no
C16 H16B 0.9600 . . no
C16 H16C 0.9600 . . no
C17 H17A 0.9600 . . no
C17 H17B 0.9600 . . no
C17 H17C 0.9600 . . no
C18 H18A 0.9600 . . no
C18 H18B 0.9600 . . no
C18 H18C 0.9600 . . no
C19 H19A 0.9600 . . no
C19 H19B 0.9600 . . no
C19 H19C 0.9600 . . no
C20 H20A 0.9600 . . no
C20 H20B 0.9600 . . no
C20 H20C 0.9600 . . no
C49 C50 1.369(10) . . no
C49 C53 1.527(11) . . no
C49 C50 1.369(10) . 2_555 no
C50 C51 1.400(12) . . no
C51 C52 1.336(10) . . no
C50 H50 0.9300 . . no
C51 H51 0.9300 . . no
C52 H52 0.9300 . . no
C53 H53A 0.9600 . . no
C53 H53B 0.9600 . . no
C53 H53C 0.9600 . . no
C53 H53A 0.9600 . 2_555 no
C53 H53B 0.9600 . 2_555 no
C53 H53C 0.9600 . 2_555 no
C54 C55 1.390(5) . . no
C54 C59 1.3885(5) . . no
C54 C60 1.560(5) . . no
C55 C56 1.392(5) . . no
C56 C57 1.3885(5) . . no
C57 C58 1.391(5) . . no
C58 C59 1.391(5) . . no
C55 H90 0.9300 . . no
C56 H92 0.9300 . . no
C57 H94 0.9300 . . no
C58 H93 0.9300 . . no
C59 H95 0.9300 . . no
C60 H96A 0.9600 . . no
C60 H96B 0.9600 . . no
C60 H96C 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
C31 Hg1 C44 176.00(17) . . . yes
As3 Hg2 C32 102.71(12) . . . yes
As3 Hg2 C37 80.27(12) . . . yes
C32 Hg2 C37 175.84(18) . . . yes
C38 Hg3 C43 177.07(17) . . . yes
As2 As1 As5 108.19(3) . . . yes
As2 As1 Fe1 62.64(2) . . . yes
As5 As1 Fe1 62.07(2) . . . yes
As1 As2 As3 108.56(3) . . . yes
As1 As2 Fe1 62.37(2) . . . yes
As3 As2 Fe1 61.41(2) . . . yes
Hg2 As3 As2 92.30(2) . . . yes
Hg2 As3 As4 79.86(2) . . . yes
Hg2 As3 Fe1 121.81(2) . . . yes
As2 As3 As4 107.39(2) . . . yes
As2 As3 Fe1 62.85(2) . . . yes
As4 As3 Fe1 62.23(2) . . . yes
As3 As4 As5 107.88(3) . . . yes
As3 As4 Fe1 61.49(2) . . . yes
As5 As4 Fe1 62.11(2) . . . yes
As1 As5 As4 107.92(2) . . . yes
As1 As5 Fe1 62.45(2) . . . yes
As4 As5 Fe1 62.05(2) . . . yes
As15 As11 Fe3 61.2(2) . . . yes
As12 As11 As15 107.9(3) . . . yes
As12 As11 Fe3 63.59(17) . . . yes
As13 As12 Fe3 64.13(16) . . . yes
As11 As12 As13 108.0(2) . . . yes
As11 As12 Fe3 60.59(17) . . . yes
As12 As13 As14 107.7(3) . . . yes
As12 As13 Fe3 61.56(15) . . . yes
As14 As13 Fe3 61.8(2) . . . yes
As13 As14 As15 108.7(3) . . . yes
As13 As14 Fe3 64.17(19) . . . yes
As15 As14 Fe3 60.3(2) . . . yes
As14 As15 Fe3 64.1(2) . . . yes
As11 As15 As14 107.6(3) . . . yes
As11 As15 Fe3 61.8(2) . . . yes
As20 As16 Fe3 63.5(4) . . . yes
As17 As16 As20 108.4(7) . . . yes
As17 As16 Fe3 61.8(4) . . . yes
As16 As17 Fe3 64.1(4) . . . yes
As16 As17 As18 108.0(7) . . . yes
As18 As17 Fe3 60.4(6) . . . yes
As17 As18 Fe3 63.7(5) . . . yes
As17 As18 As19 107.7(8) . . . yes
As19 As18 Fe3 62.3(5) . . . yes
As18 As19 As20 107.6(7) . . . yes
As20 As19 Fe3 64.8(4) . . . yes
As18 As19 Fe3 61.1(5) . . . yes
As16 As20 Fe3 63.4(4) . . . yes
As19 As20 Fe3 60.3(5) . . . yes
As16 As20 As19 108.4(6) . . . yes
As22 As21 As25 107.3(13) . . . yes
As22 As21 Fe3 60.7(7) . . . yes
As25 As21 Fe3 63.5(11) . . . yes
As23 As22 Fe3 60.6(10) . . . yes
As21 As22 As23 107.2(11) . . . yes
As21 As22 Fe3 63.6(11) . . . yes
As22 As23 As24 109.1(13) . . . yes
As24 As23 Fe3 64.5(10) . . . yes
As22 As23 Fe3 63.1(9) . . . yes
As23 As24 Fe3 60.5(7) . . . yes
As23 As24 As25 108.4(12) . . . yes
As25 As24 Fe3 64.3(7) . . . yes
As21 As25 As24 108.1(13) . . . yes
As21 As25 Fe3 62.4(9) . . . yes
As24 As25 Fe3 61.6(7) . . . yes
As7 As6 Fe2 62.14(2) . . . yes
As7 As6 As10 108.07(3) . . . yes
As10 As6 Fe2 62.51(2) . . . yes
As6 As7 Fe2 62.49(2) . . . yes
As8 As7 Fe2 62.81(2) . . . yes
As6 As7 As8 108.06(3) . . . yes
As7 As8 As9 107.71(3) . . . yes
As7 As8 Fe2 61.97(2) . . . yes
As9 As8 Fe2 61.89(2) . . . yes
As8 As9 Fe2 62.97(2) . . . yes
As8 As9 As10 108.39(3) . . . yes
As10 As9 Fe2 62.67(2) . . . yes
As9 As10 Fe2 61.96(2) . . . yes
As6 As10 Fe2 62.38(2) . . . yes
As6 As10 As9 107.75(3) . . . yes
As3 Fe1 C2 160.16(12) . . . yes
As5 Fe1 C1 96.11(12) . . . yes
As4 Fe1 C4 125.18(13) . . . yes
As4 Fe1 C5 95.14(13) . . . yes
As3 Fe1 C1 133.08(12) . . . yes
As1 Fe1 As3 98.46(3) . . . yes
As1 Fe1 As4 97.95(3) . . . yes
As3 Fe1 C3 124.16(12) . . . yes
As3 Fe1 C4 93.80(12) . . . yes
As3 Fe1 C5 97.82(12) . . . yes
As4 Fe1 As5 55.84(2) . . . yes
As4 Fe1 C1 99.60(13) . . . yes
As4 Fe1 C2 134.35(13) . . . yes
As4 Fe1 C3 161.73(12) . . . yes
As2 Fe1 C1 162.08(13) . . . yes
As2 Fe1 C2 125.55(13) . . . yes
As2 Fe1 C3 95.71(12) . . . yes
As2 Fe1 C4 99.54(12) . . . yes
As2 Fe1 C5 133.61(12) . . . yes
As3 Fe1 As5 99.11(3) . . . yes
C4 Fe1 C5 39.53(17) . . . yes
As5 Fe1 C3 134.25(12) . . . yes
As5 Fe1 C4 162.59(12) . . . yes
As1 Fe1 As5 55.48(2) . . . yes
As1 Fe1 C1 126.31(12) . . . yes
As1 Fe1 C2 96.20(12) . . . yes
As1 Fe1 C3 99.90(12) . . . yes
As1 Fe1 C4 133.99(13) . . . yes
As1 Fe1 C5 163.00(13) . . . yes
As2 Fe1 As3 55.74(2) . . . yes
As2 Fe1 As4 97.72(3) . . . yes
As2 Fe1 As5 97.38(3) . . . yes
C2 Fe1 C4 66.37(17) . . . yes
As5 Fe1 C2 100.20(12) . . . yes
As3 Fe1 As4 56.29(2) . . . yes
As1 Fe1 As2 54.99(2) . . . yes
C1 Fe1 C2 39.72(18) . . . yes
C1 Fe1 C3 66.39(17) . . . yes
C1 Fe1 C4 66.49(17) . . . yes
C1 Fe1 C5 39.97(16) . . . yes
C2 Fe1 C3 39.34(17) . . . yes
C2 Fe1 C5 66.83(17) . . . yes
As5 Fe1 C5 126.20(12) . . . yes
C3 Fe1 C5 66.60(17) . . . yes
C3 Fe1 C4 39.63(17) . . . yes
As16 Fe3 As17 54.1(5) . . . yes
As16 Fe3 As18 97.0(5) . . . yes
As16 Fe3 As20 53.1(4) . . . yes
As16 Fe3 C21 89.4(3) . . . yes
As16 Fe3 As19 96.1(4) . . . yes
As15 Fe3 C25 127.91(18) . . . yes
As15 Fe3 C24 164.24(19) . . . yes
As20 Fe3 C21 107.7(3) . . . yes
As20 Fe3 C22 146.3(3) . . . yes
As20 Fe3 C23 153.8(2) . . . yes
As20 Fe3 C24 114.1(2) . . . yes
As20 Fe3 C25 92.3(2) . . . yes
As16 Fe3 C22 107.6(3) . . . yes
As16 Fe3 C23 147.1(3) . . . yes
As16 Fe3 C24 148.9(3) . . . yes
As16 Fe3 C25 109.3(3) . . . yes
As17 Fe3 As18 56.0(7) . . . yes
As17 Fe3 As19 97.9(5) . . . yes
As21 Fe3 C23 158.7(7) . . . yes
As17 Fe3 As20 94.5(3) . . . yes
As17 Fe3 C21 109.9(5) . . . yes
As17 Fe3 C22 92.3(3) . . . yes
As13 Fe3 As14 54.02(18) . . . yes
As13 Fe3 As15 97.31(17) . . . yes
As13 Fe3 C21 159.73(16) . . . yes
As13 Fe3 C22 123.69(16) . . . yes
As13 Fe3 C23 93.05(15) . . . yes
As21 Fe3 As22 55.7(11) . . . yes
As21 Fe3 As23 98.0(10) . . . yes
As21 Fe3 As24 95.8(8) . . . yes
As21 Fe3 As25 54.0(10) . . . yes
As21 Fe3 C21 92.6(6) . . . yes
As21 Fe3 C22 120.2(7) . . . yes
As14 Fe3 C25 162.47(17) . . . yes
As15 Fe3 C21 97.80(19) . . . yes
As15 Fe3 C22 100.9(2) . . . yes
As15 Fe3 C23 134.3(2) . . . yes
As19 Fe3 C25 110.6(3) . . . yes
As24 Fe3 C22 101.1(5) . . . yes
As24 Fe3 C23 96.0(5) . . . yes
As24 Fe3 C24 125.5(5) . . . yes
As24 Fe3 C25 162.8(5) . . . yes
As25 Fe3 C21 99.3(6) . . . yes
As25 Fe3 C22 93.0(7) . . . yes
As25 Fe3 C23 122.0(7) . . . yes
As25 Fe3 C24 159.4(7) . . . yes
As25 Fe3 C25 135.1(6) . . . yes
C21 Fe3 C22 39.57(18) . . . yes
C21 Fe3 C23 66.71(17) . . . yes
C21 Fe3 C24 66.50(17) . . . yes
C21 Fe3 C25 39.68(17) . . . yes
C22 Fe3 C23 39.72(17) . . . yes
C22 Fe3 C24 66.45(18) . . . yes
C22 Fe3 C25 66.54(17) . . . yes
As17 Fe3 C23 111.6(3) . . . yes
As17 Fe3 C24 151.1(3) . . . yes
As17 Fe3 C25 149.1(5) . . . yes
As18 Fe3 As19 56.6(6) . . . yes
As13 Fe3 C24 97.66(15) . . . yes
As13 Fe3 C25 132.65(15) . . . yes
As14 Fe3 As15 55.6(2) . . . yes
As14 Fe3 C21 127.10(18) . . . yes
As14 Fe3 C22 96.16(17) . . . yes
As14 Fe3 C23 98.38(17) . . . yes
As14 Fe3 C24 132.26(19) . . . yes
As23 Fe3 C24 97.9(5) . . . yes
As23 Fe3 C25 126.0(5) . . . yes
As24 Fe3 As25 54.1(8) . . . yes
As24 Fe3 C21 135.6(5) . . . yes
As11 Fe3 As12 55.82(15) . . . yes
As11 Fe3 As13 96.97(15) . . . yes
As11 Fe3 As14 97.87(19) . . . yes
As11 Fe3 As15 57.0(2) . . . yes
As11 Fe3 C21 102.57(17) . . . yes
As11 Fe3 C22 137.16(16) . . . yes
As11 Fe3 C23 163.73(19) . . . yes
As11 Fe3 C24 125.7(2) . . . yes
As11 Fe3 C25 97.08(19) . . . yes
As12 Fe3 As13 54.31(14) . . . yes
As12 Fe3 As14 96.06(16) . . . yes
As12 Fe3 As15 98.93(19) . . . yes
As12 Fe3 C21 135.55(16) . . . yes
As12 Fe3 C22 160.17(15) . . . yes
As12 Fe3 C23 122.67(16) . . . yes
As12 Fe3 C24 93.81(16) . . . yes
As12 Fe3 C25 99.90(16) . . . yes
As22 Fe3 As24 97.1(7) . . . yes
As22 Fe3 As25 96.4(8) . . . yes
As22 Fe3 C21 123.1(8) . . . yes
As22 Fe3 C22 161.8(6) . . . yes
As22 Fe3 C23 139.6(7) . . . yes
As22 Fe3 C24 104.0(4) . . . yes
As22 Fe3 C25 96.1(4) . . . yes
As23 Fe3 As24 55.0(7) . . . yes
As23 Fe3 As25 96.5(8) . . . yes
As23 Fe3 C21 164.2(5) . . . yes
As23 Fe3 C22 138.0(9) . . . yes
As23 Fe3 C23 103.3(8) . . . yes
As19 Fe3 C22 155.8(3) . . . yes
As19 Fe3 C23 116.2(3) . . . yes
As19 Fe3 C24 95.6(3) . . . yes
As21 Fe3 C25 100.9(6) . . . yes
As22 Fe3 As23 56.3(13) . . . yes
C23 Fe3 C24 39.73(18) . . . yes
C23 Fe3 C25 66.78(17) . . . yes
C24 Fe3 C25 39.64(16) . . . yes
As18 Fe3 As20 96.9(5) . . . yes
As18 Fe3 C21 153.1(5) . . . yes
As18 Fe3 C22 114.1(5) . . . yes
As18 Fe3 C23 95.7(5) . . . yes
As18 Fe3 C24 113.5(4) . . . yes
As18 Fe3 C25 152.3(4) . . . yes
As19 Fe3 As20 54.9(4) . . . yes
As19 Fe3 C21 148.9(3) . . . yes
As21 Fe3 C24 137.5(6) . . . yes
As7 Fe2 C15 127.60(13) . . . yes
As6 Fe2 As10 55.11(2) . . . yes
As6 Fe2 C11 132.36(12) . . . yes
As6 Fe2 C12 98.71(12) . . . yes
As6 Fe2 C13 95.90(12) . . . yes
As6 Fe2 C14 127.06(13) . . . yes
As6 Fe2 C15 162.49(13) . . . yes
As7 Fe2 As8 55.22(2) . . . yes
As7 Fe2 As9 97.41(3) . . . yes
As7 Fe2 As10 97.33(3) . . . yes
As7 Fe2 C11 163.13(13) . . . yes
As7 Fe2 C12 132.88(14) . . . yes
As7 Fe2 C13 99.27(12) . . . yes
As7 Fe2 C14 96.95(13) . . . yes
As6 Fe2 As7 55.37(2) . . . yes
As6 Fe2 As8 97.03(3) . . . yes
As6 Fe2 As9 97.26(3) . . . yes
As10 Fe2 C14 161.78(12) . . . yes
As10 Fe2 C15 132.52(14) . . . yes
C11 Fe2 C12 39.62(17) . . . yes
C11 Fe2 C13 66.63(17) . . . yes
C11 Fe2 C14 66.34(17) . . . yes
C11 Fe2 C15 39.58(17) . . . yes
C12 Fe2 C13 39.51(18) . . . yes
C12 Fe2 C14 66.19(17) . . . yes
C12 Fe2 C15 66.46(16) . . . yes
C13 Fe2 C14 39.67(16) . . . yes
C13 Fe2 C15 66.81(18) . . . yes
C14 Fe2 C15 39.67(19) . . . yes
As9 Fe2 C13 162.72(12) . . . yes
As9 Fe2 C14 133.32(13) . . . yes
As8 Fe2 As9 55.14(2) . . . yes
As8 Fe2 As10 97.04(3) . . . yes
As8 Fe2 C11 127.61(12) . . . yes
As10 Fe2 C13 126.21(12) . . . yes
As9 Fe2 C11 96.16(13) . . . yes
As9 Fe2 C12 126.74(14) . . . yes
As8 Fe2 C12 163.60(12) . . . yes
As8 Fe2 C13 133.87(12) . . . yes
As8 Fe2 C14 100.39(12) . . . yes
As8 Fe2 C15 97.24(12) . . . yes
As9 Fe2 As10 55.38(2) . . . yes
As10 Fe2 C12 95.73(13) . . . yes
As9 Fe2 C15 99.21(14) . . . yes
As10 Fe2 C11 98.61(12) . . . yes
Fe1 C1 C2 70.8(2) . . . yes
Fe1 C1 C5 70.0(2) . . . yes
C2 C1 C5 108.2(4) . . . no
Fe1 C1 C6 128.6(3) . . . yes
C5 C1 C6 125.3(4) . . . no
C2 C1 C6 126.4(4) . . . no
C3 C2 C7 126.3(4) . . . no
Fe1 C2 C1 69.5(3) . . . yes
Fe1 C2 C3 70.4(3) . . . yes
Fe1 C2 C7 128.0(4) . . . yes
C1 C2 C7 125.8(4) . . . no
C1 C2 C3 107.8(4) . . . no
C2 C3 C8 125.7(4) . . . no
Fe1 C3 C2 70.2(3) . . . yes
C4 C3 C8 126.0(4) . . . no
Fe1 C3 C4 69.9(3) . . . yes
C2 C3 C4 108.1(4) . . . no
Fe1 C3 C8 129.7(3) . . . yes
C5 C4 C9 126.5(4) . . . no
C3 C4 C5 108.2(4) . . . no
Fe1 C4 C9 128.7(4) . . . yes
Fe1 C4 C5 69.8(3) . . . yes
Fe1 C4 C3 70.4(2) . . . yes
C3 C4 C9 125.2(5) . . . no
Fe1 C5 C10 127.6(3) . . . yes
Fe1 C5 C1 70.0(2) . . . yes
Fe1 C5 C4 70.7(2) . . . yes
C4 C5 C10 124.5(4) . . . no
C1 C5 C4 107.7(4) . . . no
C1 C5 C10 127.7(4) . . . no
Hg1 C31 C36 119.6(3) . . . yes
Hg1 C31 C32 121.8(3) . . . yes
C32 C31 C36 118.5(4) . . . no
Hg2 C32 C33 119.4(3) . . . yes
Hg2 C32 C31 122.1(3) . . . yes
C31 C32 C33 118.5(4) . . . no
C32 C33 C34 122.7(4) . . . no
F1 C33 C32 120.4(4) . . . yes
F1 C33 C34 117.0(4) . . . yes
C33 C34 C35 119.0(4) . . . no
F2 C34 C33 121.6(4) . . . yes
F2 C34 C35 119.4(4) . . . yes
C34 C35 C36 119.0(4) . . . no
F3 C35 C34 119.9(4) . . . yes
F3 C35 C36 121.1(4) . . . yes
C31 C36 C35 122.4(4) . . . no
F4 C36 C31 120.1(4) . . . yes
F4 C36 C35 117.5(4) . . . yes
C38 C37 C42 118.6(4) . . . no
Hg2 C37 C38 121.3(3) . . . yes
Hg2 C37 C42 120.1(3) . . . yes
C37 C38 C39 117.7(4) . . . no
Hg3 C38 C37 121.1(3) . . . yes
Hg3 C38 C39 121.2(3) . . . yes
F5 C39 C40 116.3(4) . . . yes
C38 C39 C40 123.4(4) . . . no
F5 C39 C38 120.3(4) . . . yes
C39 C40 C41 119.0(4) . . . no
F6 C40 C39 121.4(4) . . . yes
F6 C40 C41 119.6(4) . . . yes
F7 C41 C42 120.3(4) . . . yes
C40 C41 C42 118.8(4) . . . no
F7 C41 C40 120.9(4) . . . yes
F8 C42 C41 117.5(4) . . . yes
C37 C42 C41 122.3(4) . . . no
F8 C42 C37 120.1(4) . . . yes
C44 C43 C48 118.3(4) . . . no
Hg3 C43 C48 119.0(3) . . . yes
Hg3 C43 C44 122.5(3) . . . yes
Hg1 C44 C45 120.7(3) . . . yes
C43 C44 C45 118.1(4) . . . no
Hg1 C44 C43 121.1(3) . . . yes
C44 C45 C46 122.6(4) . . . no
F9 C45 C44 119.3(4) . . . yes
F9 C45 C46 118.1(4) . . . yes
C45 C46 C47 119.4(4) . . . no
F10 C46 C45 121.5(4) . . . yes
F10 C46 C47 119.1(4) . . . yes
C46 C47 C48 118.7(4) . . . no
F11 C47 C46 120.1(4) . . . yes
F11 C47 C48 121.1(4) . . . yes
F12 C48 C47 116.8(4) . . . yes
F12 C48 C43 120.4(4) . . . yes
C43 C48 C47 122.8(4) . . . no
C1 C6 H6B 110.00 . . . no
C1 C6 H6C 109.00 . . . no
C1 C6 H6A 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C2 C7 H7C 110.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
C3 C8 H8A 110.00 . . . no
C3 C8 H8B 109.00 . . . no
C3 C8 H8C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C4 C9 H9B 110.00 . . . no
C4 C9 H9C 109.00 . . . no
C4 C9 H9A 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
C5 C10 H10C 109.00 . . . no
C5 C10 H10B 109.00 . . . no
C5 C10 H10A 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
Fe3 C21 C25 70.4(3) . . . yes
Fe3 C21 C26 129.0(4) . . . yes
C22 C21 C25 108.1(4) . . . no
Fe3 C21 C22 70.2(2) . . . yes
C22 C21 C26 126.6(4) . . . no
C25 C21 C26 125.1(4) . . . no
C23 C22 C27 125.3(4) . . . no
C21 C22 C23 108.4(4) . . . no
C21 C22 C27 126.1(4) . . . no
Fe3 C22 C21 70.2(3) . . . yes
Fe3 C22 C23 70.3(3) . . . yes
Fe3 C22 C27 129.3(3) . . . yes
C22 C23 C28 126.1(4) . . . no
C24 C23 C28 126.0(4) . . . no
Fe3 C23 C28 129.2(3) . . . yes
Fe3 C23 C22 70.0(3) . . . yes
Fe3 C23 C24 70.5(3) . . . yes
C22 C23 C24 107.6(4) . . . no
Fe3 C24 C23 69.8(2) . . . yes
C25 C24 C29 126.2(4) . . . no
Fe3 C24 C29 129.5(3) . . . yes
C23 C24 C25 107.9(4) . . . no
Fe3 C24 C25 69.8(2) . . . yes
C23 C24 C29 125.7(4) . . . no
Fe3 C25 C30 128.9(3) . . . yes
C21 C25 C24 107.9(4) . . . no
Fe3 C25 C24 70.6(2) . . . yes
Fe3 C25 C21 70.0(2) . . . yes
C21 C25 C30 125.4(4) . . . no
C24 C25 C30 126.5(4) . . . no
H26A C26 H26C 109.00 . . . no
C21 C26 H26C 110.00 . . . no
H26A C26 H26B 110.00 . . . no
C21 C26 H26A 110.00 . . . no
C21 C26 H26B 110.00 . . . no
H26B C26 H26C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C22 C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
C22 C27 H27A 109.00 . . . no
C22 C27 H27C 110.00 . . . no
H27A C27 H27B 110.00 . . . no
C23 C28 H28A 110.00 . . . no
H28B C28 H28C 110.00 . . . no
C23 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
C23 C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
C24 C29 H29A 109.00 . . . no
C24 C29 H29B 109.00 . . . no
C24 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
C25 C30 H30A 109.00 . . . no
C25 C30 H30B 109.00 . . . no
C25 C30 H30C 110.00 . . . no
Fe2 C11 C12 70.0(2) . . . yes
Fe2 C11 C15 70.0(2) . . . yes
Fe2 C11 C16 128.9(3) . . . yes
C12 C11 C15 107.8(4) . . . no
C12 C11 C16 125.9(4) . . . no
C15 C11 C16 126.3(4) . . . no
Fe2 C12 C11 70.4(2) . . . yes
Fe2 C12 C13 70.6(2) . . . yes
Fe2 C12 C17 128.4(3) . . . yes
C11 C12 C13 108.8(4) . . . no
C11 C12 C17 125.3(4) . . . no
C13 C12 C17 125.8(4) . . . no
Fe2 C13 C12 69.9(3) . . . yes
Fe2 C13 C14 70.3(3) . . . yes
Fe2 C13 C18 127.7(3) . . . yes
C12 C13 C14 107.3(4) . . . no
C12 C13 C18 126.1(4) . . . no
C14 C13 C18 126.5(4) . . . no
Fe2 C14 C13 70.1(3) . . . yes
Fe2 C14 C15 69.7(3) . . . yes
Fe2 C14 C19 129.8(3) . . . yes
C13 C14 C15 108.2(4) . . . no
C13 C14 C19 125.9(4) . . . no
C15 C14 C19 125.7(4) . . . no
Fe2 C15 C11 70.5(2) . . . yes
Fe2 C15 C14 70.6(2) . . . yes
Fe2 C15 C20 127.7(3) . . . yes
C11 C15 C14 108.0(4) . . . no
C11 C15 C20 126.1(4) . . . no
C14 C15 C20 125.8(4) . . . no
C11 C16 H16A 110.00 . . . no
C11 C16 H16B 109.00 . . . no
C11 C16 H16C 110.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C12 C17 H17A 109.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 110.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 110.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 110.00 . . . no
C14 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C15 C20 H20A 110.00 . . . no
C15 C20 H20B 110.00 . . . no
C15 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C50 C49 C53 122.2(5) . . . no
C50 C49 C50 115.6(9) . . 2_555 no
C50 C49 C53 122.2(5) 2_555 . . no
C49 C50 C51 122.2(8) . . . no
C50 C51 C52 119.8(8) . . . no
C51 C52 C51 120.3(9) . . 2_555 no
C49 C50 H50 119.00 . . . no
C51 C50 H50 119.00 . . . no
C50 C51 H51 120.00 . . . no
C52 C51 H51 120.00 . . . no
C51 C52 H52 120.00 . . . no
C51 C52 H52 120.00 2_555 . . no
C49 C53 H53A 109.00 . . . no
C49 C53 H53B 109.00 . . . no
C49 C53 H53C 109.00 . . . no
C49 C53 H53A 109.00 . . 2_555 no
C49 C53 H53B 109.00 . . 2_555 no
C49 C53 H53C 109.00 . . 2_555 no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 110.00 . . . no
H53A C53 H53A 141.00 . . 2_555 no
H53A C53 H53B 56.00 . . 2_555 no
H53A C53 H53C 56.00 . . 2_555 no
H53B C53 H53C 109.00 . . . no
H53A C53 H53B 56.00 2_555 . . no
H53B C53 H53B 141.00 . . 2_555 no
H53B C53 H53C 56.00 . . 2_555 no
H53A C53 H53C 56.00 2_555 . . no
H53B C53 H53C 56.00 2_555 . . no
H53C C53 H53C 141.00 . . 2_555 no
H53A C53 H53B 109.00 2_555 . 2_555 no
H53A C53 H53C 110.00 2_555 . 2_555 no
H53B C53 H53C 109.00 2_555 . 2_555 no
C55 C54 C59 120.1(3) . . . no
C55 C54 C60 119.24(12) . . . no
C59 C54 C60 120.6(3) . . . no
C54 C55 C56 119.89(12) . . . no
C55 C56 C57 120.0(3) . . . no
C56 C57 C58 120.1(3) . . . no
C57 C58 C59 119.90(12) . . . no
C54 C59 C58 120.0(3) . . . no
C54 C55 H90 120.00 . . . no
C56 C55 H90 120.00 . . . no
C55 C56 H92 120.00 . . . no
C57 C56 H92 120.00 . . . no
C56 C57 H94 120.00 . . . no
C58 C57 H94 120.00 . . . no
C57 C58 H93 120.00 . . . no
C59 C58 H93 120.00 . . . no
C54 C59 H95 120.00 . . . no
C58 C59 H95 120.00 . . . no
C54 C60 H96A 109.00 . . . no
C54 C60 H96B 109.00 . . . no
C54 C60 H96C 110.00 . . . no
H96A C60 H96B 109.00 . . . no
H96A C60 H96C 110.00 . . . no
H96B C60 H96C 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
C32 Hg2 As3 Fe1 -40.53(12) . . . . no
C37 Hg2 As3 Fe1 136.51(12) . . . . no
As3 Hg2 C37 C38 -97.7(3) . . . . no
As3 Hg2 C37 C42 83.8(3) . . . . no
C32 Hg2 As3 As2 18.64(12) . . . . no
C37 Hg2 As3 As2 -164.32(12) . . . . no
As3 Hg2 C32 C31 96.1(4) . . . . no
As3 Hg2 C32 C33 -81.9(4) . . . . no
C37 Hg2 As3 As4 88.42(12) . . . . no
C32 Hg2 As3 As4 -88.62(12) . . . . no
Fe1 As1 As2 As3 -41.80(3) . . . . no
As5 As1 Fe1 C4 161.04(17) . . . . no
Fe1 As1 As5 As4 43.59(2) . . . . no
As2 As1 As5 As4 -0.22(3) . . . . no
As2 As1 As5 Fe1 -43.80(3) . . . . no
As5 As1 As2 As3 1.73(3) . . . . no
As5 As1 As2 Fe1 43.52(3) . . . . no
As5 As1 Fe1 C1 69.81(16) . . . . no
As2 As1 Fe1 C2 -129.63(13) . . . . no
As5 As1 Fe1 C2 98.13(13) . . . . no
As2 As1 Fe1 C3 -90.06(12) . . . . no
As5 As1 Fe1 C3 137.71(12) . . . . no
As2 As1 Fe1 C4 -66.73(17) . . . . no
As2 As1 Fe1 As5 132.23(3) . . . . no
As2 As1 Fe1 C1 -157.96(16) . . . . no
As2 As1 Fe1 As4 93.88(3) . . . . no
As2 As1 Fe1 As3 36.96(2) . . . . no
As5 As1 Fe1 As3 -95.27(3) . . . . no
As5 As1 Fe1 As4 -38.35(2) . . . . no
As5 As1 Fe1 As2 -132.23(3) . . . . no
Fe1 As2 As3 As4 -44.81(2) . . . . no
Fe1 As2 As3 Hg2 -124.91(2) . . . . no
As3 As2 Fe1 C3 -127.92(12) . . . . no
As1 As2 Fe1 C4 137.92(13) . . . . no
As3 As2 Fe1 C4 -88.10(13) . . . . no
As1 As2 Fe1 C5 160.96(18) . . . . no
As3 As2 Fe1 C5 -65.06(18) . . . . no
As1 As2 As3 Fe1 42.26(3) . . . . no
As1 As2 Fe1 C2 70.22(15) . . . . no
As3 As2 Fe1 As1 133.98(3) . . . . no
As1 As2 Fe1 As3 -133.98(3) . . . . no
As1 As2 Fe1 As4 -94.33(3) . . . . no
As3 As2 Fe1 As4 39.65(2) . . . . no
As1 As2 Fe1 As5 -37.96(2) . . . . no
As1 As2 Fe1 C3 98.10(12) . . . . no
As3 As2 Fe1 As5 96.02(3) . . . . no
As3 As2 Fe1 C2 -155.80(15) . . . . no
As1 As2 As3 As4 -2.55(3) . . . . no
As1 As2 As3 Hg2 -82.65(2) . . . . no
Hg2 As3 As4 As5 91.64(2) . . . . no
Hg2 As3 Fe1 As1 38.06(3) . . . . no
As2 As3 As4 Fe1 45.14(3) . . . . no
As2 As3 Fe1 As1 -36.57(2) . . . . no
As4 As3 Fe1 C3 -157.94(14) . . . . no
Hg2 As3 Fe1 C4 173.59(13) . . . . no
As4 As3 Fe1 As1 93.95(3) . . . . no
Hg2 As3 As4 Fe1 134.37(2) . . . . no
As2 As3 As4 As5 2.40(3) . . . . no
Hg2 As3 Fe1 As4 -55.89(2) . . . . no
Fe1 As3 As4 As5 -42.73(3) . . . . no
Hg2 As3 Fe1 As5 -18.14(3) . . . . no
As2 As3 Fe1 As5 -92.77(3) . . . . no
As4 As3 Fe1 As5 37.76(2) . . . . no
Hg2 As3 Fe1 C1 -125.44(17) . . . . no
As2 As3 Fe1 C1 159.93(17) . . . . no
As4 As3 Fe1 C1 -69.55(17) . . . . no
Hg2 As3 Fe1 C3 146.17(14) . . . . no
As2 As3 Fe1 C3 71.54(14) . . . . no
As2 As3 Fe1 As4 -130.52(3) . . . . no
As4 As3 Fe1 As2 130.52(3) . . . . no
As2 As3 Fe1 C4 98.95(13) . . . . no
Hg2 As3 Fe1 As2 74.63(2) . . . . no
Hg2 As3 Fe1 C5 -146.87(13) . . . . no
As2 As3 Fe1 C5 138.50(13) . . . . no
As4 As3 Fe1 C5 -90.98(13) . . . . no
As4 As3 Fe1 C4 -130.52(13) . . . . no
As5 As4 Fe1 As1 38.16(2) . . . . no
As3 As4 Fe1 As2 -39.35(2) . . . . no
As3 As4 As5 Fe1 42.42(2) . . . . no
As5 As4 Fe1 As3 133.06(2) . . . . no
As3 As4 Fe1 As5 -133.06(2) . . . . no
As5 As4 Fe1 As2 93.71(2) . . . . no
As3 As4 As5 As1 -1.36(3) . . . . no
As3 As4 Fe1 C2 158.30(17) . . . . no
As5 As4 Fe1 C2 -68.64(16) . . . . no
As3 As4 Fe1 C4 68.11(14) . . . . no
As5 As4 Fe1 C4 -158.83(15) . . . . no
As3 As4 Fe1 C5 95.98(12) . . . . no
As3 As4 Fe1 C1 136.05(12) . . . . no
As5 As4 Fe1 C1 -90.90(12) . . . . no
As3 As4 Fe1 As1 -94.90(2) . . . . no
Fe1 As4 As5 As1 -43.79(3) . . . . no
As5 As4 Fe1 C5 -130.97(12) . . . . no
As1 As5 Fe1 As3 94.05(3) . . . . no
As4 As5 Fe1 As2 -94.35(3) . . . . no
As1 As5 Fe1 C1 -130.48(13) . . . . no
As4 As5 Fe1 As3 -37.99(2) . . . . no
As1 As5 Fe1 As4 132.04(3) . . . . no
As4 As5 Fe1 C2 137.42(13) . . . . no
As1 As5 Fe1 C3 -67.74(17) . . . . no
As4 As5 Fe1 C3 160.22(17) . . . . no
As1 As5 Fe1 C5 -159.21(16) . . . . no
As4 As5 Fe1 C5 68.74(15) . . . . no
As4 As5 Fe1 C1 97.48(13) . . . . no
As1 As5 Fe1 C2 -90.54(13) . . . . no
As4 As5 Fe1 As1 -132.04(3) . . . . no
As1 As5 Fe1 As2 37.70(2) . . . . no
As12 As11 Fe3 C25 97.18(19) . . . . no
As15 As11 As12 As13 1.3(4) . . . . no
As15 As11 As12 Fe3 -43.5(2) . . . . no
Fe3 As11 As12 As13 44.7(2) . . . . no
As12 As11 As15 As14 -1.7(4) . . . . no
As12 As11 As15 Fe3 44.7(2) . . . . no
Fe3 As11 As15 As14 -46.3(3) . . . . no
As12 As11 Fe3 C21 137.11(18) . . . . no
As15 As11 Fe3 C21 -91.2(2) . . . . no
As12 As11 Fe3 C22 160.0(2) . . . . no
As15 As11 Fe3 C22 -68.3(3) . . . . no
As12 As11 Fe3 C24 67.2(2) . . . . no
As15 As11 Fe3 C25 -131.1(2) . . . . no
As15 As11 Fe3 C24 -161.1(2) . . . . no
As12 As11 Fe3 As15 -131.7(3) . . . . no
As15 As11 Fe3 As13 94.2(2) . . . . no
As15 As11 Fe3 As12 131.7(3) . . . . no
As12 As11 Fe3 As13 -37.49(19) . . . . no
As12 As11 Fe3 As14 -92.0(2) . . . . no
As15 As11 Fe3 As14 39.7(2) . . . . no
As11 As12 Fe3 As15 39.3(2) . . . . no
As13 As12 Fe3 As14 -36.5(2) . . . . no
As13 As12 Fe3 C24 96.69(18) . . . . no
As11 As12 Fe3 C25 -91.9(2) . . . . no
As13 As12 Fe3 C25 136.18(18) . . . . no
Fe3 As12 As13 As14 42.6(2) . . . . no
As11 As12 Fe3 C21 -71.6(3) . . . . no
As13 As12 Fe3 C21 156.5(2) . . . . no
As11 As12 Fe3 As14 95.4(2) . . . . no
As13 As12 Fe3 As11 -131.9(2) . . . . no
As11 As12 Fe3 C24 -131.4(2) . . . . no
As11 As12 As13 As14 -0.4(3) . . . . no
As13 As12 Fe3 As15 -92.6(2) . . . . no
As13 As12 Fe3 C23 67.5(2) . . . . no
As11 As12 Fe3 As13 131.9(2) . . . . no
As11 As12 Fe3 C23 -160.6(2) . . . . no
As11 As12 As13 Fe3 -43.0(2) . . . . no
As14 As13 Fe3 As12 -133.0(2) . . . . no
As14 As13 Fe3 As15 -37.2(2) . . . . no
As14 As13 Fe3 As11 -94.7(2) . . . . no
As12 As13 Fe3 As11 38.3(2) . . . . no
As12 As13 As14 As15 -0.7(4) . . . . no
As12 As13 As14 Fe3 -42.45(19) . . . . no
As12 As13 Fe3 As14 133.0(2) . . . . no
As12 As13 Fe3 As15 95.8(2) . . . . no
As14 As13 Fe3 C23 98.2(2) . . . . no
As12 As13 Fe3 C24 -89.20(19) . . . . no
As12 As13 Fe3 C21 -126.3(4) . . . . no
As14 As13 Fe3 C21 100.7(5) . . . . no
As12 As13 Fe3 C22 -155.94(19) . . . . no
As14 As13 Fe3 C22 71.1(2) . . . . no
As12 As13 Fe3 C23 -128.85(18) . . . . no
As12 As13 Fe3 C25 -68.0(3) . . . . no
As14 As13 Fe3 C25 159.0(2) . . . . no
As14 As13 Fe3 C24 137.8(2) . . . . no
Fe3 As13 As14 As15 41.8(3) . . . . no
As13 As14 Fe3 As15 133.4(3) . . . . no
As13 As14 Fe3 As11 92.92(19) . . . . no
As15 As14 Fe3 As13 -133.4(3) . . . . no
As13 As14 As15 As11 1.4(4) . . . . no
As15 As14 Fe3 As12 -96.7(2) . . . . no
As13 As14 Fe3 As12 36.68(19) . . . . no
As13 As14 As15 Fe3 -43.7(2) . . . . no
Fe3 As14 As15 As11 45.1(2) . . . . no
As13 As14 Fe3 C21 -154.7(2) . . . . no
As15 As14 Fe3 C21 71.9(3) . . . . no
As13 As14 Fe3 C22 -127.66(19) . . . . no
As15 As14 Fe3 C22 99.0(2) . . . . no
As13 As14 Fe3 C23 -87.67(19) . . . . no
As15 As14 Fe3 C23 139.0(2) . . . . no
As13 As14 Fe3 C24 -64.1(3) . . . . no
As15 As14 Fe3 C24 162.6(3) . . . . no
As15 As14 Fe3 As11 -40.4(2) . . . . no
As14 As15 Fe3 As11 130.0(3) . . . . no
As14 As15 Fe3 As12 91.3(2) . . . . no
As11 As15 Fe3 As13 -93.59(19) . . . . no
As11 As15 Fe3 As12 -38.7(2) . . . . no
As11 As15 Fe3 C25 71.4(3) . . . . no
As14 As15 Fe3 C25 -158.7(2) . . . . no
As14 As15 Fe3 C21 -130.1(2) . . . . no
As11 As15 Fe3 C22 140.0(2) . . . . no
As14 As15 Fe3 C22 -90.1(2) . . . . no
As11 As15 Fe3 C23 164.9(2) . . . . no
As14 As15 Fe3 C23 -65.2(3) . . . . no
As14 As15 Fe3 As13 36.4(2) . . . . no
As11 As15 Fe3 As14 -130.0(3) . . . . no
As11 As15 Fe3 C21 100.0(2) . . . . no
As10 As6 Fe2 As9 38.09(2) . . . . no
As7 As6 Fe2 C13 97.21(12) . . . . no
As7 As6 Fe2 As9 -94.02(3) . . . . no
Fe2 As6 As10 As9 -43.56(3) . . . . no
As7 As6 As10 Fe2 43.62(2) . . . . no
As10 As6 Fe2 C12 -90.93(14) . . . . no
As10 As6 Fe2 As8 93.70(3) . . . . no
As10 As6 Fe2 C13 -130.68(12) . . . . no
As7 As6 Fe2 As10 -132.11(3) . . . . no
As7 As6 As10 As9 0.06(3) . . . . no
As10 As6 As7 Fe2 -43.81(3) . . . . no
As10 As6 Fe2 As7 132.11(3) . . . . no
As7 As6 Fe2 As8 -38.41(3) . . . . no
As10 As6 Fe2 C14 -157.59(15) . . . . no
As7 As6 Fe2 C14 70.30(15) . . . . no
As10 As6 Fe2 C11 -67.13(17) . . . . no
As7 As6 Fe2 C12 136.96(14) . . . . no
As7 As6 Fe2 C11 160.76(18) . . . . no
As10 As6 As7 As8 0.81(3) . . . . no
Fe2 As6 As7 As8 44.62(3) . . . . no
As8 As7 Fe2 C12 161.62(17) . . . . no
As6 As7 Fe2 C12 -67.03(17) . . . . no
As6 As7 Fe2 C13 -90.80(12) . . . . no
As8 As7 Fe2 C15 70.06(17) . . . . no
As6 As7 Fe2 As10 37.85(2) . . . . no
As6 As7 Fe2 C15 -158.59(17) . . . . no
As8 As7 Fe2 As10 -93.50(3) . . . . no
As8 As7 Fe2 C14 97.84(12) . . . . no
As6 As7 As8 Fe2 -44.45(3) . . . . no
Fe2 As7 As8 As9 43.08(2) . . . . no
As8 As7 Fe2 As9 -37.62(2) . . . . no
As6 As7 As8 As9 -1.37(3) . . . . no
As6 As7 Fe2 As8 131.35(3) . . . . no
As8 As7 Fe2 C13 137.86(12) . . . . no
As8 As7 Fe2 As6 -131.35(3) . . . . no
As6 As7 Fe2 C14 -130.81(12) . . . . no
As6 As7 Fe2 As9 93.73(3) . . . . no
As7 As8 Fe2 C11 -159.35(16) . . . . no
Fe2 As8 As9 As10 44.54(2) . . . . no
As9 As8 Fe2 As6 -93.97(3) . . . . no
As9 As8 Fe2 As10 -38.40(2) . . . . no
As7 As8 As9 Fe2 -43.12(2) . . . . no
As7 As8 Fe2 As10 94.06(3) . . . . no
As9 As8 Fe2 C11 68.19(16) . . . . no
As7 As8 Fe2 As6 38.49(3) . . . . no
As7 As8 Fe2 C14 -91.29(13) . . . . no
As7 As8 Fe2 C15 -131.34(14) . . . . no
As9 As8 Fe2 C15 96.20(14) . . . . no
As9 As8 Fe2 C13 160.83(17) . . . . no
As7 As8 Fe2 As9 132.46(3) . . . . no
As9 As8 Fe2 As7 -132.46(3) . . . . no
As7 As8 As9 As10 1.41(3) . . . . no
As7 As8 Fe2 C13 -66.71(17) . . . . no
As9 As8 Fe2 C14 136.25(13) . . . . no
As8 As9 Fe2 As6 93.54(3) . . . . no
As8 As9 As10 Fe2 -44.69(2) . . . . no
As10 As9 Fe2 As6 -37.95(2) . . . . no
As8 As9 Fe2 As7 37.67(2) . . . . no
As10 As9 Fe2 C15 136.07(12) . . . . no
Fe2 As9 As10 As6 43.78(2) . . . . no
As8 As9 Fe2 As10 131.48(2) . . . . no
As8 As9 Fe2 C11 -132.29(12) . . . . no
As10 As9 Fe2 C14 159.30(17) . . . . no
As8 As9 Fe2 C15 -92.45(12) . . . . no
As10 As9 Fe2 As8 -131.48(2) . . . . no
As10 As9 Fe2 As7 -93.82(3) . . . . no
As8 As9 Fe2 C12 -159.88(15) . . . . no
As8 As9 As10 As6 -0.92(3) . . . . no
As8 As9 Fe2 C14 -69.22(17) . . . . no
As10 As9 Fe2 C12 68.64(15) . . . . no
As10 As9 Fe2 C11 96.23(12) . . . . no
As6 As10 Fe2 As7 -37.99(3) . . . . no
As9 As10 Fe2 As6 131.96(3) . . . . no
As6 As10 Fe2 As8 -93.68(3) . . . . no
As9 As10 Fe2 C12 -131.41(13) . . . . no
As6 As10 Fe2 C12 96.64(13) . . . . no
As6 As10 Fe2 C11 136.48(12) . . . . no
As9 As10 Fe2 C11 -91.57(12) . . . . no
As9 As10 Fe2 As7 93.97(3) . . . . no
As6 As10 Fe2 As9 -131.96(3) . . . . no
As9 As10 Fe2 C13 -158.84(15) . . . . no
As9 As10 Fe2 As8 38.27(2) . . . . no
As6 As10 Fe2 C13 69.20(15) . . . . no
As6 As10 Fe2 C15 159.72(17) . . . . no
As9 As10 Fe2 C15 -68.32(17) . . . . no
As3 Fe1 C3 C4 46.1(3) . . . . no
As2 Fe1 C3 C4 98.1(2) . . . . no
As2 Fe1 C3 C2 -143.1(2) . . . . no
As5 Fe1 C3 C4 -155.8(2) . . . . no
C1 Fe1 C3 C4 -81.1(3) . . . . no
C2 Fe1 C3 C4 -118.8(4) . . . . no
C5 Fe1 C3 C4 -37.3(2) . . . . no
As1 Fe1 C3 C4 153.5(2) . . . . no
C4 Fe1 C2 C7 -158.9(5) . . . . no
C5 Fe1 C2 C7 157.9(5) . . . . no
C3 Fe1 C2 C7 -121.3(5) . . . . no
As5 Fe1 C5 C4 166.2(2) . . . . no
C1 Fe1 C5 C4 118.1(4) . . . . no
C2 Fe1 C5 C4 80.4(3) . . . . no
C3 Fe1 C5 C4 37.4(3) . . . . no
As1 Fe1 C3 C8 32.8(4) . . . . no
As1 Fe1 C3 C2 -87.7(2) . . . . no
As2 Fe1 C5 C1 -155.4(2) . . . . no
As3 Fe1 C3 C2 164.9(2) . . . . no
As5 Fe1 C5 C1 48.1(3) . . . . no
As5 Fe1 C3 C2 -37.0(3) . . . . no
C1 Fe1 C3 C2 37.7(2) . . . . no
C4 Fe1 C3 C2 118.8(4) . . . . no
C5 Fe1 C3 C2 81.5(3) . . . . no
As3 Fe1 C5 C4 -86.5(2) . . . . no
As4 Fe1 C5 C4 -143.1(2) . . . . no
C5 Fe1 C4 C9 -121.1(6) . . . . no
C3 Fe1 C2 C1 118.7(4) . . . . no
C4 Fe1 C2 C1 81.1(3) . . . . no
C5 Fe1 C2 C1 37.9(2) . . . . no
As2 Fe1 C5 C10 81.9(4) . . . . no
As3 Fe1 C5 C10 32.7(4) . . . . no
As2 Fe1 C3 C8 -22.6(4) . . . . no
As4 Fe1 C5 C1 98.8(2) . . . . no
C1 Fe1 C5 C10 -122.7(5) . . . . no
As3 Fe1 C3 C8 -74.6(4) . . . . no
As5 Fe1 C3 C8 83.6(4) . . . . no
C1 Fe1 C3 C8 158.3(5) . . . . no
C2 Fe1 C3 C8 120.6(5) . . . . no
C4 Fe1 C3 C8 -120.6(5) . . . . no
C5 Fe1 C3 C8 -158.0(5) . . . . no
As5 Fe1 C2 C1 -87.3(2) . . . . no
C4 Fe1 C1 C2 -80.8(3) . . . . no
C5 Fe1 C1 C2 -118.5(4) . . . . no
As1 Fe1 C1 C5 166.1(2) . . . . no
As1 Fe1 C2 C3 98.1(2) . . . . no
As2 Fe1 C2 C3 47.2(3) . . . . no
As4 Fe1 C2 C3 -154.4(2) . . . . no
As4 Fe1 C5 C10 -23.9(4) . . . . no
As1 Fe1 C4 C3 -37.7(3) . . . . no
As2 Fe1 C4 C3 -87.4(2) . . . . no
C2 Fe1 C5 C1 -37.6(3) . . . . no
C3 Fe1 C5 C1 -80.6(3) . . . . no
C4 Fe1 C5 C1 -118.1(4) . . . . no
As2 Fe1 C5 C4 -37.3(3) . . . . no
As4 Fe1 C2 C1 -35.8(3) . . . . no
C1 Fe1 C2 C7 120.0(5) . . . . no
C5 Fe1 C1 C6 119.7(5) . . . . no
C2 Fe1 C4 C3 37.3(2) . . . . no
As1 Fe1 C2 C1 -143.3(2) . . . . no
As3 Fe1 C1 C5 -34.3(3) . . . . no
As4 Fe1 C1 C5 -86.5(2) . . . . no
As5 Fe1 C1 C5 -142.8(2) . . . . no
C2 Fe1 C1 C5 118.5(4) . . . . no
As5 Fe1 C5 C10 -74.6(4) . . . . no
C4 Fe1 C2 C3 -37.6(3) . . . . no
C5 Fe1 C2 C3 -80.8(3) . . . . no
As1 Fe1 C2 C7 -23.2(4) . . . . no
As2 Fe1 C2 C7 -74.1(5) . . . . no
As4 Fe1 C2 C7 84.3(5) . . . . no
As5 Fe1 C2 C7 32.7(5) . . . . no
C3 Fe1 C1 C2 -37.4(2) . . . . no
C1 Fe1 C4 C3 80.8(3) . . . . no
C3 Fe1 C4 C9 120.0(6) . . . . no
C3 Fe1 C1 C6 -159.1(5) . . . . no
As2 Fe1 C2 C1 165.9(2) . . . . no
As2 Fe1 C4 C5 153.6(2) . . . . no
As3 Fe1 C4 C5 97.7(2) . . . . no
As4 Fe1 C4 C5 47.0(3) . . . . no
C3 Fe1 C1 C5 81.2(3) . . . . no
C4 Fe1 C1 C5 37.8(3) . . . . no
As3 Fe1 C5 C1 155.5(2) . . . . no
As1 Fe1 C1 C2 47.6(3) . . . . no
As3 Fe1 C1 C2 -152.8(2) . . . . no
As4 Fe1 C1 C2 154.9(2) . . . . no
As5 Fe1 C1 C2 98.6(2) . . . . no
C4 Fe1 C1 C6 157.5(5) . . . . no
C2 Fe1 C4 C9 157.3(5) . . . . no
C2 Fe1 C1 C6 -121.7(5) . . . . no
As1 Fe1 C1 C6 -74.2(4) . . . . no
As3 Fe1 C1 C6 85.4(4) . . . . no
C5 Fe1 C4 C3 119.0(4) . . . . no
As1 Fe1 C4 C5 -156.7(2) . . . . no
C4 Fe1 C5 C10 119.2(5) . . . . no
C1 Fe1 C4 C5 -38.2(3) . . . . no
C2 Fe1 C4 C5 -81.7(3) . . . . no
As4 Fe1 C1 C6 33.2(4) . . . . no
C3 Fe1 C4 C5 -119.0(4) . . . . no
C2 Fe1 C5 C10 -160.4(5) . . . . no
C3 Fe1 C5 C10 156.6(5) . . . . no
As3 Fe1 C4 C9 -23.4(5) . . . . no
As4 Fe1 C4 C3 166.0(2) . . . . no
As5 Fe1 C1 C6 -23.1(4) . . . . no
As2 Fe1 C4 C9 32.5(5) . . . . no
As4 Fe1 C4 C9 -74.1(5) . . . . no
As5 Fe1 C2 C3 154.0(2) . . . . no
C1 Fe1 C2 C3 -118.7(4) . . . . no
As3 Fe1 C4 C3 -143.3(2) . . . . no
C1 Fe1 C4 C9 -159.2(5) . . . . no
As1 Fe1 C4 C9 82.2(5) . . . . no
As11 Fe3 C25 C21 101.2(3) . . . . no
As12 Fe3 C24 C23 -140.0(2) . . . . no
C24 Fe3 C22 C27 -158.0(4) . . . . no
C24 Fe3 C21 C22 -80.9(3) . . . . no
As11 Fe3 C21 C25 -85.9(3) . . . . no
C23 Fe3 C22 C27 -120.1(5) . . . . no
C25 Fe3 C21 C22 -118.7(4) . . . . no
C23 Fe3 C21 C22 -37.5(2) . . . . no
As12 Fe3 C21 C22 -151.1(2) . . . . no
C21 Fe3 C22 C27 120.9(5) . . . . no
C22 Fe3 C23 C28 120.8(5) . . . . no
As12 Fe3 C24 C25 100.9(3) . . . . no
As13 Fe3 C25 C21 -152.5(3) . . . . no
As15 Fe3 C25 C21 48.0(4) . . . . no
As12 Fe3 C21 C25 -32.4(4) . . . . no
As13 Fe3 C25 C30 87.6(4) . . . . no
As15 Fe3 C25 C30 -71.9(5) . . . . no
As13 Fe3 C24 C23 -85.5(3) . . . . no
As14 Fe3 C24 C23 -38.3(4) . . . . no
As12 Fe3 C25 C21 157.6(3) . . . . no
As11 Fe3 C25 C30 -18.7(4) . . . . no
As15 Fe3 C21 C22 97.6(3) . . . . no
As11 Fe3 C21 C22 155.4(3) . . . . no
C25 Fe3 C22 C27 158.6(4) . . . . no
C25 Fe3 C23 C28 -158.5(4) . . . . no
C21 Fe3 C25 C24 118.4(4) . . . . no
C21 Fe3 C23 C28 158.2(4) . . . . no
C22 Fe3 C25 C24 80.9(3) . . . . no
As12 Fe3 C25 C30 37.7(4) . . . . no
C21 Fe3 C24 C25 -37.8(3) . . . . no
C22 Fe3 C24 C25 -81.1(3) . . . . no
C23 Fe3 C24 C25 -119.1(4) . . . . no
C21 Fe3 C25 C30 -119.9(5) . . . . no
C22 Fe3 C25 C21 -37.6(3) . . . . no
C21 Fe3 C24 C23 81.3(3) . . . . no
C23 Fe3 C25 C24 37.4(3) . . . . no
As14 Fe3 C21 C22 45.3(3) . . . . no
As13 Fe3 C21 C22 -40.2(6) . . . . no
C24 Fe3 C23 C28 -121.1(5) . . . . no
As15 Fe3 C25 C24 166.4(3) . . . . no
As15 Fe3 C22 C27 31.8(4) . . . . no
As14 Fe3 C21 C25 163.9(3) . . . . no
As15 Fe3 C21 C25 -143.7(3) . . . . no
C22 Fe3 C21 C25 118.7(4) . . . . no
C23 Fe3 C21 C25 81.2(3) . . . . no
C24 Fe3 C21 C25 37.7(3) . . . . no
As11 Fe3 C21 C26 33.9(5) . . . . no
As11 Fe3 C24 C29 -69.7(5) . . . . no
C22 Fe3 C25 C30 -157.4(5) . . . . no
C23 Fe3 C25 C21 -81.0(3) . . . . no
C24 Fe3 C25 C21 -118.4(4) . . . . no
As11 Fe3 C25 C24 -140.4(3) . . . . no
As12 Fe3 C25 C24 -84.0(3) . . . . no
As13 Fe3 C25 C24 -34.1(4) . . . . no
C25 Fe3 C24 C23 119.1(4) . . . . no
As11 Fe3 C24 C25 51.1(3) . . . . no
As15 Fe3 C23 C28 80.5(5) . . . . no
As11 Fe3 C22 C21 -36.7(4) . . . . no
As13 Fe3 C22 C21 164.4(2) . . . . no
As14 Fe3 C22 C21 -145.3(3) . . . . no
As15 Fe3 C22 C21 -89.1(3) . . . . no
As13 Fe3 C24 C25 155.4(3) . . . . no
As12 Fe3 C21 C26 87.4(5) . . . . no
As12 Fe3 C24 C29 -19.9(4) . . . . no
As13 Fe3 C24 C29 34.6(4) . . . . no
As11 Fe3 C24 C23 170.2(2) . . . . no
C24 Fe3 C25 C30 121.7(5) . . . . no
C22 Fe3 C24 C29 158.1(5) . . . . no
C22 Fe3 C24 C23 38.0(2) . . . . no
C25 Fe3 C24 C29 -120.8(6) . . . . no
As14 Fe3 C22 C27 -24.3(4) . . . . no
C21 Fe3 C24 C29 -158.6(5) . . . . no
As13 Fe3 C22 C27 -74.7(4) . . . . no
As13 Fe3 C23 C22 -143.6(2) . . . . no
As14 Fe3 C23 C22 -89.6(3) . . . . no
As15 Fe3 C23 C22 -40.3(4) . . . . no
C21 Fe3 C23 C22 37.3(2) . . . . no
As14 Fe3 C24 C25 -157.3(3) . . . . no
As13 Fe3 C21 C26 -161.8(4) . . . . no
As14 Fe3 C21 C26 -76.3(5) . . . . no
C23 Fe3 C25 C30 159.2(5) . . . . no
C22 Fe3 C21 C26 -121.6(5) . . . . no
C23 Fe3 C21 C26 -159.0(5) . . . . no
C23 Fe3 C24 C29 120.1(5) . . . . no
As12 Fe3 C23 C22 167.7(2) . . . . no
As13 Fe3 C21 C25 78.4(5) . . . . no
As12 Fe3 C23 C28 -71.5(4) . . . . no
As13 Fe3 C23 C28 -22.8(4) . . . . no
As11 Fe3 C22 C27 84.3(5) . . . . no
As14 Fe3 C22 C23 95.7(3) . . . . no
As15 Fe3 C22 C23 151.9(3) . . . . no
C24 Fe3 C21 C26 157.5(5) . . . . no
C24 Fe3 C23 C22 118.1(3) . . . . no
C25 Fe3 C22 C21 37.7(2) . . . . no
As11 Fe3 C22 C23 -155.7(3) . . . . no
As15 Fe3 C21 C26 -23.9(5) . . . . no
C25 Fe3 C22 C23 -81.4(3) . . . . no
As14 Fe3 C23 C24 152.4(3) . . . . no
As15 Fe3 C23 C24 -158.4(3) . . . . no
C25 Fe3 C21 C26 119.8(6) . . . . no
As14 Fe3 C23 C28 31.3(4) . . . . no
C25 Fe3 C23 C22 80.7(3) . . . . no
As12 Fe3 C23 C24 49.6(3) . . . . no
As13 Fe3 C22 C23 45.4(3) . . . . no
As13 Fe3 C23 C24 98.3(2) . . . . no
C24 Fe3 C22 C21 81.1(3) . . . . no
C21 Fe3 C22 C23 -119.0(3) . . . . no
C24 Fe3 C22 C23 -38.0(2) . . . . no
As14 Fe3 C24 C29 81.9(5) . . . . no
C25 Fe3 C23 C24 -37.4(2) . . . . no
C23 Fe3 C22 C21 119.0(3) . . . . no
C21 Fe3 C23 C24 -80.7(3) . . . . no
C22 Fe3 C23 C24 -118.1(3) . . . . no
C14 Fe2 C15 C20 -120.7(5) . . . . no
C11 Fe2 C12 C17 -120.0(6) . . . . no
C13 Fe2 C12 C17 120.8(5) . . . . no
C11 Fe2 C14 C19 158.0(5) . . . . no
As10 Fe2 C12 C17 -23.4(4) . . . . no
C14 Fe2 C11 C16 -158.9(5) . . . . no
C15 Fe2 C11 C16 -121.0(5) . . . . no
As7 Fe2 C13 C18 31.6(4) . . . . no
C12 Fe2 C13 C18 -120.7(5) . . . . no
As9 Fe2 C12 C17 -73.8(5) . . . . no
As9 Fe2 C14 C19 82.6(5) . . . . no
C11 Fe2 C15 C20 121.1(6) . . . . no
C12 Fe2 C14 C19 -158.6(5) . . . . no
C11 Fe2 C12 C13 119.2(4) . . . . no
C13 Fe2 C14 C19 -120.7(5) . . . . no
As8 Fe2 C13 C18 81.5(4) . . . . no
As10 Fe2 C13 C18 -74.6(4) . . . . no
C11 Fe2 C13 C18 -158.1(5) . . . . no
As6 Fe2 C12 C17 32.1(5) . . . . no
As8 Fe2 C14 C19 31.3(4) . . . . no
C15 Fe2 C14 C19 120.1(5) . . . . no
As10 Fe2 C15 C20 83.3(4) . . . . no
As6 Fe2 C13 C18 -24.2(4) . . . . no
As8 Fe2 C11 C16 -74.0(5) . . . . no
As9 Fe2 C11 C16 -24.0(4) . . . . no
As10 Fe2 C11 C16 31.9(4) . . . . no
C13 Fe2 C11 C16 157.7(5) . . . . no
C12 Fe2 C15 C20 158.8(5) . . . . no
As8 Fe2 C15 C11 -144.3(2) . . . . no
As9 Fe2 C15 C11 -88.5(3) . . . . no
As10 Fe2 C15 C11 -37.8(3) . . . . no
As7 Fe2 C12 C17 82.1(5) . . . . no
C13 Fe2 C15 C20 -158.0(5) . . . . no
C15 Fe2 C12 C13 81.6(3) . . . . no
As7 Fe2 C14 C19 -24.5(4) . . . . no
As10 Fe2 C12 C13 -144.2(2) . . . . no
As7 Fe2 C12 C13 -38.7(3) . . . . no
C11 Fe2 C14 C15 37.8(2) . . . . no
As9 Fe2 C14 C15 -37.6(3) . . . . no
As6 Fe2 C11 C16 81.7(5) . . . . no
C12 Fe2 C13 C14 117.9(4) . . . . no
C12 Fe2 C11 C16 120.5(5) . . . . no
As10 Fe2 C13 C14 164.0(2) . . . . no
As8 Fe2 C15 C14 97.6(2) . . . . no
C14 Fe2 C13 C12 -117.9(4) . . . . no
As7 Fe2 C15 C11 164.6(2) . . . . no
C12 Fe2 C15 C11 37.7(3) . . . . no
C13 Fe2 C15 C11 80.9(3) . . . . no
C14 Fe2 C15 C11 118.2(4) . . . . no
C14 Fe2 C12 C13 38.1(3) . . . . no
As9 Fe2 C12 C13 165.4(2) . . . . no
As7 Fe2 C15 C20 -74.3(5) . . . . no
As8 Fe2 C15 C20 -23.2(4) . . . . no
As9 Fe2 C15 C20 32.6(4) . . . . no
C15 Fe2 C13 C14 37.3(3) . . . . no
As8 Fe2 C14 C15 -88.8(2) . . . . no
C11 Fe2 C13 C14 80.6(3) . . . . no
As8 Fe2 C13 C14 -39.9(3) . . . . no
C12 Fe2 C11 C15 -118.6(4) . . . . no
C14 Fe2 C12 C11 -81.1(3) . . . . no
C15 Fe2 C12 C11 -37.6(3) . . . . no
As6 Fe2 C11 C12 -38.7(3) . . . . no
As8 Fe2 C11 C12 165.6(2) . . . . no
As9 Fe2 C11 C12 -144.4(2) . . . . no
As7 Fe2 C15 C14 46.4(3) . . . . no
As6 Fe2 C14 C19 -75.8(4) . . . . no
C11 Fe2 C13 C12 -37.4(2) . . . . no
C13 Fe2 C12 C11 -119.2(4) . . . . no
As6 Fe2 C12 C13 -88.7(2) . . . . no
C13 Fe2 C14 C15 119.2(4) . . . . no
C12 Fe2 C14 C15 81.3(3) . . . . no
As7 Fe2 C13 C14 -89.7(2) . . . . no
As9 Fe2 C15 C14 153.3(2) . . . . no
C13 Fe2 C15 C14 -37.3(2) . . . . no
As10 Fe2 C13 C12 46.1(3) . . . . no
As10 Fe2 C15 C14 -155.9(2) . . . . no
C14 Fe2 C13 C18 121.4(5) . . . . no
C14 Fe2 C12 C17 158.9(5) . . . . no
C15 Fe2 C12 C17 -157.6(5) . . . . no
As6 Fe2 C14 C13 44.9(3) . . . . no
C15 Fe2 C13 C12 -80.6(3) . . . . no
As7 Fe2 C14 C13 96.2(2) . . . . no
As6 Fe2 C12 C11 152.1(2) . . . . no
As7 Fe2 C12 C11 -157.9(2) . . . . no
C11 Fe2 C15 C14 -118.2(4) . . . . no
C12 Fe2 C15 C14 -80.5(3) . . . . no
As6 Fe2 C13 C14 -145.5(2) . . . . no
C14 Fe2 C11 C15 -37.9(3) . . . . no
As7 Fe2 C14 C15 -144.7(2) . . . . no
As10 Fe2 C11 C12 -88.6(3) . . . . no
C13 Fe2 C11 C12 37.3(3) . . . . no
C14 Fe2 C11 C12 80.7(3) . . . . no
As9 Fe2 C12 C11 46.2(3) . . . . no
C13 Fe2 C11 C15 -81.3(3) . . . . no
C15 Fe2 C13 C18 158.7(5) . . . . no
As6 Fe2 C14 C15 164.04(19) . . . . no
As10 Fe2 C11 C15 152.8(2) . . . . no
C12 Fe2 C14 C13 -37.9(3) . . . . no
As8 Fe2 C13 C12 -157.8(2) . . . . no
C15 Fe2 C14 C13 -119.2(4) . . . . no
As10 Fe2 C12 C11 96.6(2) . . . . no
As6 Fe2 C11 C15 -157.3(2) . . . . no
As7 Fe2 C13 C12 152.4(2) . . . . no
As9 Fe2 C11 C15 97.0(3) . . . . no
C11 Fe2 C14 C13 -81.4(3) . . . . no
As9 Fe2 C14 C13 -156.8(2) . . . . no
As8 Fe2 C14 C13 152.0(2) . . . . no
C15 Fe2 C11 C12 118.6(4) . . . . no
As6 Fe2 C13 C12 96.5(2) . . . . no
As8 Fe2 C11 C15 47.0(3) . . . . no
C2 C1 C5 C4 -0.2(5) . . . . no
Fe1 C1 C2 C3 60.3(3) . . . . no
C2 C1 C5 C10 -176.6(4) . . . . no
C6 C1 C2 C7 1.6(8) . . . . no
C6 C1 C5 C10 -1.2(7) . . . . no
Fe1 C1 C2 C7 -122.7(5) . . . . no
Fe1 C1 C5 C4 -61.0(3) . . . . no
C5 C1 C2 Fe1 -60.4(3) . . . . no
C6 C1 C2 C3 -175.4(4) . . . . no
C2 C1 C5 Fe1 60.8(3) . . . . no
C6 C1 C5 C4 175.2(4) . . . . no
C5 C1 C2 C7 177.0(5) . . . . no
C6 C1 C2 Fe1 124.3(4) . . . . no
C5 C1 C2 C3 -0.1(5) . . . . no
C6 C1 C5 Fe1 -123.8(4) . . . . no
Fe1 C1 C5 C10 122.6(5) . . . . no
C7 C2 C3 C8 -1.9(8) . . . . no
C1 C2 C3 C4 0.3(5) . . . . no
C1 C2 C3 C8 175.1(4) . . . . no
Fe1 C2 C3 C8 -125.2(5) . . . . no
Fe1 C2 C3 C4 60.0(3) . . . . no
C7 C2 C3 C4 -176.7(5) . . . . no
C7 C2 C3 Fe1 123.3(5) . . . . no
C1 C2 C3 Fe1 -59.7(3) . . . . no
C8 C3 C4 C5 -175.2(5) . . . . no
Fe1 C3 C4 C9 -124.1(5) . . . . no
Fe1 C3 C4 C5 59.8(3) . . . . no
C8 C3 C4 C9 1.0(8) . . . . no
C8 C3 C4 Fe1 125.1(5) . . . . no
C2 C3 C4 C5 -0.4(5) . . . . no
C2 C3 C4 Fe1 -60.2(3) . . . . no
C2 C3 C4 C9 175.8(5) . . . . no
C9 C4 C5 C10 0.8(8) . . . . no
C9 C4 C5 C1 -175.8(5) . . . . no
Fe1 C4 C5 C1 60.5(3) . . . . no
Fe1 C4 C5 C10 -122.9(4) . . . . no
C3 C4 C5 C1 0.3(5) . . . . no
C3 C4 C5 Fe1 -60.2(3) . . . . no
C3 C4 C5 C10 176.9(4) . . . . no
C9 C4 C5 Fe1 123.7(5) . . . . no
Hg1 C31 C36 F4 4.8(6) . . . . no
C32 C31 C36 C35 0.8(7) . . . . no
C32 C31 C36 F4 -179.3(4) . . . . no
Hg1 C31 C32 C33 176.4(3) . . . . no
C36 C31 C32 C33 0.5(6) . . . . no
Hg1 C31 C36 C35 -175.2(3) . . . . no
Hg1 C31 C32 Hg2 -1.6(5) . . . . no
C36 C31 C32 Hg2 -177.5(3) . . . . no
Hg2 C32 C33 C34 176.6(4) . . . . no
Hg2 C32 C33 F1 -2.1(6) . . . . no
C31 C32 C33 F1 179.8(4) . . . . no
C31 C32 C33 C34 -1.5(7) . . . . no
F1 C33 C34 C35 179.8(4) . . . . no
F1 C33 C34 F2 -1.5(6) . . . . no
C32 C33 C34 C35 1.1(7) . . . . no
C32 C33 C34 F2 179.7(4) . . . . no
F2 C34 C35 F3 0.5(6) . . . . no
F2 C34 C35 C36 -178.5(4) . . . . no
C33 C34 C35 C36 0.2(7) . . . . no
C33 C34 C35 F3 179.2(4) . . . . no
F3 C35 C36 C31 179.9(4) . . . . no
C34 C35 C36 C31 -1.2(7) . . . . no
C34 C35 C36 F4 178.9(4) . . . . no
F3 C35 C36 F4 -0.1(6) . . . . no
Hg2 C37 C38 C39 -175.6(3) . . . . no
C42 C37 C38 Hg3 -178.4(3) . . . . no
C38 C37 C42 F8 179.7(4) . . . . no
Hg2 C37 C42 C41 175.7(3) . . . . no
C42 C37 C38 C39 2.9(6) . . . . no
Hg2 C37 C38 Hg3 3.1(5) . . . . no
C38 C37 C42 C41 -2.9(7) . . . . no
Hg2 C37 C42 F8 -1.8(6) . . . . no
Hg3 C38 C39 F5 -0.6(6) . . . . no
C37 C38 C39 F5 178.1(4) . . . . no
C37 C38 C39 C40 -0.2(7) . . . . no
Hg3 C38 C39 C40 -178.9(3) . . . . no
C38 C39 C40 C41 -2.7(7) . . . . no
F5 C39 C40 C41 178.9(4) . . . . no
F5 C39 C40 F6 -0.6(6) . . . . no
C38 C39 C40 F6 177.8(4) . . . . no
F6 C40 C41 C42 -177.7(4) . . . . no
F6 C40 C41 F7 0.5(7) . . . . no
C39 C40 C41 F7 -179.0(4) . . . . no
C39 C40 C41 C42 2.8(7) . . . . no
C40 C41 C42 C37 0.0(7) . . . . no
F7 C41 C42 C37 -178.2(4) . . . . no
C40 C41 C42 F8 177.5(4) . . . . no
F7 C41 C42 F8 -0.7(6) . . . . no
Hg3 C43 C44 C45 -173.7(3) . . . . no
C48 C43 C44 Hg1 177.3(3) . . . . no
Hg3 C43 C44 Hg1 2.3(5) . . . . no
C44 C43 C48 F12 178.8(4) . . . . no
Hg3 C43 C48 C47 172.6(4) . . . . no
C48 C43 C44 C45 1.3(6) . . . . no
C44 C43 C48 C47 -2.5(7) . . . . no
Hg3 C43 C48 F12 -6.0(6) . . . . no
Hg1 C44 C45 C46 -174.8(4) . . . . no
Hg1 C44 C45 F9 3.8(6) . . . . no
C43 C44 C45 C46 1.2(7) . . . . no
C43 C44 C45 F9 179.8(4) . . . . no
C44 C45 C46 F10 178.0(4) . . . . no
F9 C45 C46 C47 178.8(4) . . . . no
F9 C45 C46 F10 -0.6(7) . . . . no
C44 C45 C46 C47 -2.6(7) . . . . no
F10 C46 C47 C48 -179.2(4) . . . . no
C45 C46 C47 C48 1.4(7) . . . . no
C45 C46 C47 F11 -178.6(4) . . . . no
F10 C46 C47 F11 0.8(7) . . . . no
F11 C47 C48 C43 -178.8(4) . . . . no
C46 C47 C48 F12 179.8(4) . . . . no
F11 C47 C48 F12 -0.1(6) . . . . no
C46 C47 C48 C43 1.2(7) . . . . no
C26 C21 C22 C27 -0.2(8) . . . . no
Fe3 C21 C25 C24 -60.7(3) . . . . no
C22 C21 C25 C30 -175.6(4) . . . . no
C26 C21 C22 Fe3 124.5(5) . . . . no
C26 C21 C22 C23 -175.3(5) . . . . no
C22 C21 C25 C24 -0.3(5) . . . . no
Fe3 C21 C22 C23 60.2(3) . . . . no
Fe3 C21 C22 C27 -124.8(4) . . . . no
C25 C21 C22 Fe3 -60.4(3) . . . . no
C25 C21 C22 C27 174.8(4) . . . . no
Fe3 C21 C25 C30 124.1(4) . . . . no
C22 C21 C25 Fe3 60.3(3) . . . . no
C26 C21 C25 C24 174.8(5) . . . . no
C26 C21 C25 Fe3 -124.5(5) . . . . no
C25 C21 C22 C23 -0.2(5) . . . . no
C26 C21 C25 C30 -0.4(8) . . . . no
C21 C22 C23 C24 0.7(5) . . . . no
C21 C22 C23 C28 175.4(4) . . . . no
C27 C22 C23 C28 0.3(7) . . . . no
Fe3 C22 C23 C24 60.8(3) . . . . no
C27 C22 C23 C24 -174.4(4) . . . . no
C27 C22 C23 Fe3 124.8(4) . . . . no
Fe3 C22 C23 C28 -124.5(4) . . . . no
C21 C22 C23 Fe3 -60.1(3) . . . . no
C22 C23 C24 C25 -0.9(5) . . . . no
C22 C23 C24 C29 174.9(4) . . . . no
C22 C23 C24 Fe3 -60.4(3) . . . . no
C28 C23 C24 C29 0.2(7) . . . . no
Fe3 C23 C24 C25 59.6(3) . . . . no
C28 C23 C24 C25 -175.6(4) . . . . no
Fe3 C23 C24 C29 -124.7(5) . . . . no
C28 C23 C24 Fe3 124.8(5) . . . . no
C23 C24 C25 Fe3 -59.5(3) . . . . no
C23 C24 C25 C30 175.9(4) . . . . no
Fe3 C24 C25 C30 -124.5(5) . . . . no
C23 C24 C25 C21 0.8(5) . . . . no
Fe3 C24 C25 C21 60.3(3) . . . . no
C29 C24 C25 C21 -175.0(4) . . . . no
C29 C24 C25 C30 0.2(8) . . . . no
C29 C24 C25 Fe3 124.7(5) . . . . no
C12 C11 C15 Fe2 -60.0(3) . . . . no
Fe2 C11 C15 C14 61.0(3) . . . . no
Fe2 C11 C15 C20 -123.0(5) . . . . no
C12 C11 C15 C14 1.0(5) . . . . no
C16 C11 C15 Fe2 124.2(4) . . . . no
C16 C11 C15 C14 -174.8(4) . . . . no
C15 C11 C12 C13 -0.4(5) . . . . no
C16 C11 C12 C17 -0.4(7) . . . . no
C16 C11 C12 C13 175.4(4) . . . . no
C15 C11 C12 C17 -176.2(4) . . . . no
Fe2 C11 C12 C17 123.8(5) . . . . no
Fe2 C11 C12 C13 -60.5(3) . . . . no
C16 C11 C12 Fe2 -124.2(4) . . . . no
C15 C11 C12 Fe2 60.0(3) . . . . no
C12 C11 C15 C20 177.0(4) . . . . no
C16 C11 C15 C20 1.2(7) . . . . no
C11 C12 C13 C14 -0.2(5) . . . . no
Fe2 C12 C13 C18 122.6(4) . . . . no
C11 C12 C13 Fe2 60.3(3) . . . . no
C11 C12 C13 C18 -177.1(4) . . . . no
C17 C12 C13 C14 175.5(4) . . . . no
C17 C12 C13 C18 -1.3(7) . . . . no
Fe2 C12 C13 C14 -60.6(3) . . . . no
C17 C12 C13 Fe2 -123.9(5) . . . . no
C12 C13 C14 Fe2 60.4(3) . . . . no
Fe2 C13 C14 C19 125.3(5) . . . . no
C18 C13 C14 C19 2.5(7) . . . . no
C12 C13 C14 C15 0.8(5) . . . . no
C12 C13 C14 C19 -174.4(4) . . . . no
C18 C13 C14 Fe2 -122.8(4) . . . . no
C18 C13 C14 C15 177.7(4) . . . . no
Fe2 C13 C14 C15 -59.5(3) . . . . no
Fe2 C14 C15 C11 -60.9(3) . . . . no
Fe2 C14 C15 C20 123.1(4) . . . . no
C13 C14 C15 Fe2 59.8(3) . . . . no
C13 C14 C15 C11 -1.1(5) . . . . no
C13 C14 C15 C20 -177.2(4) . . . . no
C19 C14 C15 Fe2 -125.0(5) . . . . no
C19 C14 C15 C11 174.1(4) . . . . no
C19 C14 C15 C20 -2.0(7) . . . . no
C53 C49 C50 C51 179.5(6) . . . . no
C50 C49 C50 C51 -0.5(10) 2_555 . . . no
C49 C50 C51 C52 1.0(12) . . . . no
C50 C51 C52 C51 -0.5(10) . . . 2_555 no
C59 C54 C55 C56 -0.11(15) . . . . no
C60 C54 C55 C56 -177.98(9) . . . . no
C55 C54 C59 C58 0.12(15) . . . . no
C60 C54 C59 C58 177.97(9) . . . . no
C54 C55 C56 C57 0.11(14) . . . . no
C55 C56 C57 C58 -0.12(15) . . . . no
C56 C57 C58 C59 0.14(15) . . . . no
C57 C58 C59 C54 -0.14(15) . . . . 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
Hg1 As5 3.5327(6) . . no
Hg1 As12 3.579(4) . 7_655 no
Hg3 As4 3.4738(5) . . no
Hg3 As15 3.486(7) . 7_655 no
Hg3 As16 3.545(13) . 7_655 no
Hg3 As21 3.57(3) . 7_655 no
As1 As9 3.6805(7) . . no
As1 C7 3.621(6) . . no
As1 C9 3.644(5) . 6_655 no
As2 C8 3.646(6) . . no
As3 C37 3.579(5) . . no
As3 C10 3.707(4) . . no
As3 C9 3.532(6) . . no
As4 Hg3 3.4738(5) . . no
As4 C10 3.557(5) . . no
As5 C6 3.614(4) . . no
As5 Hg1 3.5327(6) . . no
As6 As23 3.70(2) . . no
As6 As19 3.748(11) . . no
As6 As13 3.810(4) . . no
As6 C18 3.605(5) . . no
As7 C19 3.692(6) . . no
As7 C40 3.680(5) . 6_655 no
As8 C20 3.649(4) . . no
As8 C41 3.648(5) . 6_655 no
As9 C34 3.735(5) . . no
As9 As1 3.6805(7) . . no
As9 C16 3.635(5) . . no
As10 C17 3.605(5) . . no
As10 F3 3.371(3) . . no
As11 C30 3.615(8) . . no
As12 Hg1 3.579(4) . 7_655 no
As12 C10 3.692(7) . 6_655 no
As12 C29 3.552(7) . . no
As13 C28 3.546(7) . . no
As13 As6 3.810(4) . . no
As14 As17 3.830(12) . 2_654 no
As14 C27 3.650(7) . . no
As14 As24 3.89(2) . 2_654 no
As14 As14 3.637(8) . 2_654 no
As15 Hg3 3.486(7) . 7_655 no
As15 C26 3.658(9) . . no
As16 Hg3 3.545(13) . 7_655 no
As16 As14 3.181(13) . . no
As16 As18 3.740(17) . . no
As16 As19 3.736(15) . . no
As16 C21 3.295(15) . . no
As16 C26 3.323(15) . . no
As16 As12 3.591(11) . . no
As16 C38 3.439(15) . 7_655 no
As17 C22 3.336(9) . . no
As17 As20 3.725(12) . . no
As17 C27 3.427(10) . . no
As17 As17 3.699(11) . 2_654 no
As17 As19 3.747(19) . . no
As17 As13 3.18(2) . . no
As17 As11 3.285(11) . . no
As17 As14 3.830(12) . 2_654 no
As18 C23 3.372(19) . . no
As18 As20 3.74(2) . . no
As18 As15 3.113(15) . . no
As18 C43 3.72(2) . 7_655 no
As18 As16 3.740(17) . . no
As18 As12 2.86(2) . . no
As18 C28 3.52(2) . . no
As18 As11 3.689(17) . . no
As19 As16 3.736(15) . . no
As19 C24 3.399(15) . . no
As19 As17 3.747(19) . . no
As19 As15 3.719(14) . . no
As19 C29 3.554(14) . . no
As19 As14 3.326(15) . . no
As19 As6 3.748(11) . . no
As19 C44 3.657(14) . 7_655 no
As20 C30 3.447(10) . . no
As20 As17 3.725(12) . . no
As20 As18 3.74(2) . . no
As20 As15 2.893(12) . . no
As20 C25 3.383(11) . . no
As20 As13 3.628(14) . . no
As21 As24 3.71(4) . . no
As21 As23 3.71(3) . . no
As21 C25 3.57(3) . . no
As21 C21 3.35(4) . . no
As21 C37 3.75(4) . 7_655 no
As21 As12 3.07(2) . . no
As21 As14 3.56(3) . . no
As21 C38 3.48(3) . 7_655 no
As21 Hg3 3.57(3) . 7_655 no
As21 C26 3.47(4) . . no
As22 As25 3.72(3) . . no
As22 C24 3.604(10) . . no
As22 C25 3.396(16) . . no
As22 As13 2.94(3) . . no
As22 As14 3.841(12) . . no
As22 C30 3.58(2) . . no
As22 As15 3.31(2) . . no
As22 As24 3.70(2) . . no
As23 As25 3.68(4) . . no
As23 As21 3.71(3) . . no
As23 C44 3.64(3) . 7_655 no
As23 As15 3.63(2) . . no
As23 As11 3.24(3) . . no
As23 C23 3.53(3) . . no
As23 C24 3.41(3) . . no
As23 As6 3.70(2) . . no
As23 C29 3.65(2) . . no
As24 C22 3.55(2) . . no
As24 C48 3.735(19) . 7_655 no
As24 As14 3.89(2) . 2_654 no
As24 As21 3.71(4) . . no
As24 C28 3.610(19) . . no
As24 As12 3.487(19) . . no
As24 As22 3.70(2) . . no
As24 C23 3.420(18) . . no
As24 As11 3.77(2) . . no
As25 C21 3.55(2) . . no
As25 As22 3.72(3) . . no
As25 As23 3.68(4) . . no
As25 As11 2.88(3) . . no
As25 As13 3.68(3) . . no
As25 C22 3.38(2) . . no
As25 C27 3.52(3) . . no
As1 H9C 3.1500 . 6_655 no
As1 H7C 2.9700 . . no
As1 H8B 3.2400 . . no
As3 H9C 2.8800 . . no
As3 H10B 3.0600 . . no
As4 H10B 3.2000 . . no
As5 H6C 2.9700 . . no
As6 H17B 3.1300 . . no
As6 H18C 2.9400 . . no
As8 H19B 3.2500 . . no
As9 H20B 3.1300 . . no
As9 H16C 2.9900 . . no
As11 H30C 2.9900 . . no
As12 H29C 2.9100 . . no
As12 H10A 2.8300 . 6_655 no
As13 H28B 3.2000 . . no
As14 H27C 3.0100 . . no
As14 H28B 3.1400 . . no
As16 H26B 2.7700 . . no
As17 H27C 3.0700 . 2_654 no
As17 H27C 2.8900 . . no
As18 H28B 2.9900 . . no
As19 H29C 2.9900 . . no
As19 H10A 3.2400 . 6_655 no
As20 H6A 3.0400 . 6_655 no
As20 H30C 2.8400 . . no
As21 H26B 2.8200 . . no
As22 H30C 3.1700 . . no
As22 H10A 3.1100 . 6_655 no
As22 H6A 2.9700 . 6_655 no
As24 H28B 2.9700 . . no
As25 H52 3.1800 . 8_564 no
As25 H27C 3.1500 . . no
As25 H52 3.1800 . 7_565 no
Fe3 C27 3.263(5) . . no
Fe3 C30 3.263(5) . . no
Fe3 C29 3.277(5) . . no
Fe3 C26 3.254(5) . . no
Fe3 C28 3.259(5) . . no
Fe1 H10B 3.2600 . . no
Fe2 H20B 3.2700 . . no
Fe3 H30C 3.3000 . . no
Fe3 H27C 3.3000 . . no
Fe3 H28B 3.2900 . . no
Fe3 H26B 3.2900 . . no
Fe3 H29C 3.3100 . . no
F1 F1 2.904(4) . 7_645 no
F1 F2 2.702(4) . . no
F2 C7 3.327(7) . 4_554 no
F2 F3 2.711(4) . . no
F2 C16 3.278(6) . . no
F2 C2 3.348(5) . 4_554 no
F2 F1 2.702(4) . . no
F3 F2 2.711(4) . . no
F3 As10 3.371(3) . . no
F3 C3 3.224(5) . 4_554 no
F3 C4 3.085(5) . 4_554 no
F3 F4 2.768(3) . 7_655 no
F3 C9 3.267(7) . 4_554 no
F3 F4 2.707(4) . . no
F4 C9 3.347(7) . 6_655 no
F4 F3 2.707(4) . . no
F4 F3 2.768(3) . 7_655 no
F5 F6 2.690(4) . . no
F5 C60 3.170(3) . 1_545 no
F6 F5 2.690(4) . . no
F6 C60 3.311(3) . 1_545 no
F6 F7 2.730(4) . . no
F6 F10 3.108(4) . 1_545 no
F6 C58 3.095(3) . 3_756 no
F6 C19 3.144(6) . 6_645 no
F7 F8 2.694(4) . . no
F7 F9 3.081(3) . 1_545 no
F7 F10 2.948(4) . 1_545 no
F7 F6 2.730(4) . . no
F8 C8 3.344(6) . 6_645 no
F8 F7 2.694(4) . . no
F9 F10 2.709(4) . . no
F9 F7 3.081(3) . 1_565 no
F10 F6 3.108(4) . 1_565 no
F10 F11 2.722(4) . . no
F10 F7 2.948(4) . 1_565 no
F10 F9 2.709(4) . . no
F10 C19 3.305(5) . 6_655 no
F11 F12 2.695(4) . . no
F11 C56 3.353(4) . . no
F11 F10 2.722(4) . . no
F12 C27 3.347(5) . 8_555 no
F12 C28 3.294(6) . 8_555 no
F12 F11 2.695(4) . . no
F2 H7B 2.6000 . 4_554 no
F2 H16C 2.5800 . . no
F3 H9B 2.8400 . 4_554 no
F4 H10C 2.5900 . 4_554 no
F4 H9B 2.7600 . 6_655 no
F5 H96B 2.6500 . 1_545 no
F6 H19A 2.7800 . 6_645 no
F6 H96B 2.5500 . 1_545 no
F6 H19B 2.6600 . 6_645 no
F6 H93 2.4300 . 3_756 no
F7 H19B 2.6400 . 6_645 no
F8 H17A 2.7800 . 7_645 no
F8 H8C 2.6200 . 6_645 no
F8 H16A 2.6600 . 7_645 no
F8 H7B 2.8000 . 6_645 no
F10 H50 2.6700 . 1_655 no
F11 H92 2.6100 . . no
F11 H95 2.7900 . 3_766 no
F12 H28C 2.7800 . 8_555 no
F12 H27B 2.8400 . 8_555 no
C1 C7 2.605(7) . . no
C1 C4 2.304(6) . . no
C1 As4 3.516(4) . . no
C1 As5 3.426(4) . . no
C1 C10 2.635(7) . . no
C1 C3 2.305(6) . . no
C1 C34 3.564(6) . 4_555 no
C2 C5 2.317(6) . . no
C2 C6 2.618(7) . . no
C2 C4 2.310(6) . . no
C2 F2 3.348(5) . 4_555 no
C2 C8 2.604(7) . . no
C2 As5 3.545(5) . . no
C2 As1 3.447(4) . . no
C2 C34 3.429(6) . 4_555 no
C3 C9 2.605(6) . . no
C3 C7 2.604(6) . . no
C3 C1 2.305(6) . . no
C3 As1 3.546(4) . . no
C3 F3 3.224(5) . 4_555 no
C3 C5 2.311(6) . . no
C3 As2 3.441(4) . . no
C3 C35 3.560(6) . 4_555 no
C4 C8 2.615(7) . . no
C4 C2 2.310(6) . . no
C4 C35 3.408(6) . 4_555 no
C4 C1 2.304(6) . . no
C4 F3 3.085(5) . 4_555 no
C4 As3 3.359(5) . . no
C4 C10 2.588(7) . . no
C4 As2 3.537(4) . . no
C5 C6 2.607(7) . . no
C5 C3 2.311(6) . . no
C5 As3 3.456(4) . . no
C5 As4 3.399(4) . . no
C5 C2 2.317(6) . . no
C5 C36 3.495(6) . 4_555 no
C5 C9 2.611(7) . . no
C5 C35 3.443(6) . 4_555 no
C7 F2 3.327(7) . 4_555 no
C8 F8 3.344(6) . 6_655 no
C9 As1 3.644(5) . 6_645 no
C9 F3 3.267(7) . 4_555 no
C9 F4 3.347(7) . 6_645 no
C10 As3 3.707(4) . . no
C10 As4 3.557(5) . . no
C10 As12 3.692(7) . 6_645 no
C10 C36 3.568(7) . 4_555 no
C11 C17 2.599(6) . . no
C11 C20 2.609(6) . . no
C11 C14 2.305(7) . . no
C11 C13 2.312(6) . . no
C11 As9 3.432(4) . . no
C11 As10 3.510(4) . . no
C12 C16 2.605(7) . . no
C12 C14 2.297(6) . . no
C12 C15 2.298(6) . . no
C12 C18 2.603(7) . . no
C12 As10 3.430(5) . . no
C12 As6 3.506(4) . . no
C13 As6 3.438(4) . . no
C13 As7 3.521(4) . . no
C13 C17 2.603(6) . . no
C13 C19 2.604(6) . . no
C13 C15 2.314(6) . . no
C13 C11 2.312(6) . . no
C14 As8 3.566(5) . . no
C14 C20 2.609(7) . . no
C14 As7 3.462(4) . . no
C14 C12 2.297(6) . . no
C14 C11 2.305(7) . . no
C14 C18 2.615(7) . . no
C15 As9 3.507(5) . . no
C15 C12 2.298(6) . . no
C15 C19 2.599(7) . . no
C15 As8 3.476(4) . . no
C15 C13 2.314(6) . . no
C15 C16 2.609(8) . . no
C16 F2 3.278(6) . . no
C17 C42 3.481(7) . 7_645 no
C17 C41 3.287(6) . 7_645 no
C18 C59 3.473(5) . 6_645 no
C19 F10 3.305(5) . 6_645 no
C19 F6 3.144(6) . 6_655 no
C20 As8 3.649(4) . . no
C21 C30 2.601(7) . . no
C21 C23 2.313(6) . . no
C21 As25 3.55(2) . . no
C21 As11 3.548(7) . . no
C21 C27 2.604(7) . . no
C21 C24 2.312(6) . . no
C21 As16 3.295(15) . . no
C21 As21 3.35(4) . . no
C21 As15 3.417(8) . . no
C22 As15 3.495(8) . . no
C22 C24 2.311(6) . . no
C22 C28 2.603(6) . . no
C22 C25 2.308(6) . . no
C22 As14 3.443(8) . . no
C22 As17 3.336(9) . . no
C22 C26 2.603(6) . . no
C22 As25 3.38(2) . . no
C22 As24 3.55(2) . . no
C23 As23 3.53(3) . . no
C23 C29 2.608(7) . . no
C23 As24 3.420(18) . . no
C23 As18 3.372(19) . . no
C23 C21 2.313(6) . . no
C23 As13 3.405(6) . . no
C23 As14 3.505(7) . . no
C23 C25 2.318(6) . . no
C23 C27 2.601(6) . . no
C24 C28 2.606(7) . . no
C24 As22 3.604(10) . . no
C24 As23 3.41(3) . . no
C24 C30 2.618(7) . . no
C24 C22 2.311(6) . . no
C24 As12 3.387(7) . . no
C24 As13 3.537(6) . . no
C24 As19 3.399(15) . . no
C24 C21 2.312(6) . . no
C25 As20 3.383(11) . . no
C25 C26 2.592(6) . . no
C25 C22 2.308(6) . . no
C25 As12 3.541(6) . . no
C25 As11 3.413(7) . . no
C25 As22 3.396(16) . . no
C25 C29 2.611(7) . . no
C25 C23 2.318(6) . . no
C25 As21 3.57(3) . . no
C26 Fe3 3.254(5) . . no
C26 C18 3.556(6) . 1_565 no
C26 As21 3.47(4) . . no
C26 As16 3.323(15) . . no
C26 As15 3.658(9) . . no
C26 C13 3.502(7) . 1_565 no
C27 As25 3.52(3) . . no
C27 As17 3.427(10) . . no
C27 As14 3.650(7) . . no
C27 Fe3 3.263(5) . . no
C27 F12 3.347(5) . 8_454 no
C28 As13 3.546(7) . . no
C28 As24 3.610(19) . . no
C28 F12 3.294(6) . 8_454 no
C28 Fe3 3.259(5) . . no
C28 As18 3.52(2) . . no
C29 As19 3.554(14) . . no
C29 As23 3.65(2) . . no
C29 Fe3 3.277(5) . . no
C29 As12 3.552(7) . . no
C30 As22 3.58(2) . . no
C30 As11 3.615(8) . . no
C30 As20 3.447(10) . . no
C30 Fe3 3.263(5) . . no
C34 C1 3.564(6) . 4_554 no
C34 C2 3.429(6) . 4_554 no
C34 As9 3.735(5) . . no
C35 C3 3.560(6) . 4_554 no
C35 C4 3.408(6) . 4_554 no
C35 C5 3.443(6) . 4_554 no
C36 C5 3.495(6) . 4_554 no
C36 C10 3.568(7) . 4_554 no
C37 As21 3.75(4) . 7_655 no
C37 As3 3.579(5) . . no
C38 As21 3.48(3) . 7_655 no
C38 As16 3.439(15) . 7_655 no
C40 As7 3.680(5) . 6_645 no
C41 As8 3.649(5) . 6_645 no
C41 C17 3.287(6) . 7_645 no
C42 C17 3.481(7) . 7_645 no
C43 As18 3.72(2) . 7_655 no
C44 As19 3.657(14) . 7_655 no
C44 As23 3.64(3) . 7_655 no
C48 As24 3.735(19) . 7_655 no
C56 F11 3.353(4) . . no
C59 C18 3.473(5) . 6_655 no
C60 F6 3.311(3) . 1_565 no
C60 F5 3.170(3) . 1_565 no
C6 H7A 2.7700 . . no
C6 H10A 2.8100 . . no
C6 H16B 2.9500 . 6_655 no
C8 H9A 2.7500 . . no
C9 H8A 2.7500 . . no
C10 H6A 2.7900 . . no
C16 H17A 2.7400 . . no
C17 H16A 2.7400 . . no
C18 H19A 2.7700 . . no
C19 H18A 2.7800 . . no
C19 H20A 2.7500 . . no
C26 H18B 3.0000 . 1_565 no
C26 H27A 2.7700 . . no
C26 H96C 3.0900 . 8_464 no
C27 H26A 2.7700 . . no
C28 H29A 2.7600 . . no
C29 H28A 2.7600 . . no
C29 H30A 2.7900 . . no
C33 H6B 2.9900 . 4_554 no
C36 H10C 2.9500 . 4_554 no
C41 H17A 2.6800 . 7_645 no
C42 H17A 2.6300 . 7_645 no
C46 H19C 2.9400 . 6_655 no
C47 H19C 3.0600 . 6_655 no
C48 H30B 3.0400 . 6_645 no
C54 H18A 2.7800 . 6_655 no
C55 H19A 3.0100 . 6_655 no
C59 H18A 2.8700 . 6_655 no
H6A H10A 2.1500 . . no
H6A C10 2.7900 . . no
H6A As20 3.0400 . 6_645 no
H6A As22 2.9700 . 6_645 no
H6B C33 2.9900 . 4_555 no
H6B H16B 2.3900 . 6_655 no
H6C H7A 2.5800 . . no
H6C As5 2.9700 . . no
H6C H20C 2.3200 . 6_655 no
H7A H6C 2.5800 . . no
H7A C6 2.7700 . . no
H7B F8 2.8000 . 6_655 no
H7B F2 2.6000 . 4_555 no
H7C As1 2.9700 . . no
H8A C9 2.7500 . . no
H8A H9A 2.0900 . . no
H8B As1 3.2400 . . no
H8C F8 2.6200 . 6_655 no
H9A C8 2.7500 . . no
H9A H8A 2.0900 . . no
H9B F4 2.7600 . 6_645 no
H9B F3 2.8400 . 4_555 no
H9C As1 3.1500 . 6_645 no
H9C As3 2.8800 . . no
H10A As22 3.1100 . 6_645 no
H10A As12 2.8300 . 6_645 no
H10A H6A 2.1500 . . no
H10A As19 3.2400 . 6_645 no
H10A C6 2.8100 . . no
H10B As4 3.2000 . . no
H10B Fe1 3.2600 . . no
H10B As3 3.0600 . . no
H10C F4 2.5900 . 4_555 no
H10C C36 2.9500 . 4_555 no
H16A C17 2.7400 . . no
H16A H17A 2.0800 . . no
H16A F8 2.6600 . 7_645 no
H16B C6 2.9500 . 6_645 no
H16B H6B 2.3900 . 6_645 no
H16C F2 2.5800 . . no
H16C As9 2.9900 . . no
H17A C42 2.6300 . 7_645 no
H17A C41 2.6800 . 7_645 no
H17A F8 2.7800 . 7_645 no
H17A H16A 2.0800 . . no
H17A C16 2.7400 . . no
H17B As6 3.1300 . . no
H18A C19 2.7800 . . no
H18A C54 2.7800 . 6_645 no
H18A C59 2.8700 . 6_645 no
H18A H19A 2.1200 . . no
H18C As6 2.9400 . . no
H19A F6 2.7800 . 6_655 no
H19A C18 2.7700 . . no
H19A H18A 2.1200 . . no
H19A C55 3.0100 . 6_645 no
H19B F6 2.6600 . 6_655 no
H19B As8 3.2500 . . no
H19B F7 2.6400 . 6_655 no
H19B H20A 2.5500 . . no
H19C C47 3.0600 . 6_645 no
H19C C46 2.9400 . 6_645 no
H20A H19B 2.5500 . . no
H20A C19 2.7500 . . no
H20B Fe2 3.2700 . . no
H20B As9 3.1300 . . no
H20C H6C 2.3200 . 6_645 no
H26A H96C 2.3300 . 8_464 no
H26A H27A 2.1200 . . no
H26A C27 2.7700 . . no
H26B C13 2.9400 . 1_565 no
H26B As21 2.8200 . . no
H26B Fe3 3.2900 . . no
H26B As16 2.7700 . . no
H27A H96C 2.5100 . 8_464 no
H27A C26 2.7700 . . no
H27A H26A 2.1200 . . no
H27B F12 2.8400 . 8_454 no
H27C As17 3.0700 . 2_654 no
H27C As17 2.8900 . . no
H27C Fe3 3.3000 . . no
H27C As25 3.1500 . . no
H27C As14 3.0100 . . no
H28A H29A 2.1000 . . no
H28A C29 2.7600 . . no
H28A H96A 2.3900 . 6_645 no
H28B As13 3.2000 . . no
H28B As14 3.1400 . . no
H28B Fe3 3.2900 . . no
H28B As18 2.9900 . . no
H28B As24 2.9700 . . no
H28C F12 2.7800 . 8_454 no
H29A C28 2.7600 . . no
H29A H28A 2.1000 . . no
H29C As12 2.9100 . . no
H29C H30A 2.6000 . . no
H29C Fe3 3.3100 . . no
H29C As19 2.9900 . . no
H30A H29C 2.6000 . . no
H30A C29 2.7900 . . no
H30B C48 3.0400 . 6_655 no
H30C As11 2.9900 . . no
H30C Fe3 3.3000 . . no
H30C As20 2.8400 . . no
H30C As22 3.1700 . . no
H50 H53A 2.3800 . . no
H53A H50 2.3800 . . no
H92 F11 2.6100 . . no
H95 H96A 2.4000 . . no
H96A H95 2.4000 . . no
H96B F5 2.6500 . 1_565 no
H96B F6 2.5500 . 1_565 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)
#
C60 H96B F6 0.9600 2.5500 3.311(3) 137.00 1_565 yes

# start Validation Reply Form
_vrf_PLAT213_1                   
;
PROBLEM: Atom As21            has ADP max/min Ratio .....        4.5 prolat
RESPONSE: One As5 ring is disordered over three positions.
No Uij restraints were applied during the refinement process.
Therefore, the displacement parameters of the less occupied
As atoms are relatively large.
;



_vrf_PLAT223_1                   
;
PROBLEM: Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        4.4 Ratio 
RESPONSE: There is a half occupied toluene molecule in the
crystal lattice with a large isotropic displacement parameter of the
methyl group. Therefore, the displacement parameters of the riding
H atoms in the structure differ significantly in size.
;
# end Validation Reply Form

#===END
_database_code_depnum_ccdc_archive 'CCDC 1012622'
#######################################################################
#
#                 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         'C18 F12 Hg3, C H2 Cl2'

_chemical_formula_structural     ?
_chemical_formula_sum            'C19 H2 Cl2 F12 Hg3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1130.88
_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
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0033 0.0016 '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                   9.2776(2)
_cell_length_b                   9.7199(2)
_cell_length_c                   12.7689(2)
_cell_angle_alpha                103.463(1)
_cell_angle_beta                 100.800(2)
_cell_angle_gamma                97.447(2)
_cell_volume                     1081.75(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    18018
_cell_measurement_theta_min      3.0900
_cell_measurement_theta_max      29.9710
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.2509
_exptl_crystal_size_mid          0.0961
_exptl_crystal_size_min          0.0631
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    21.239
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_meas_temp ?


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            42673
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6017
# number of observed reflections (> n sig(I))
_reflns_number_gt                4682
_reflns_threshold_expression     >2σ(i)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_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)+(0.0230P)²]         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         6017
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.206

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

# 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
Hg1 Hg Uani 0.57946(2) 0.37766(2) 0.16727(1) 1.000 0.0200(1) . .
Hg2 Hg Uani 0.84101(2) 0.30819(2) 0.38711(1) 1.000 0.0198(1) . .
Hg3 Hg Uani 0.79943(2) 0.09930(2) 0.10732(1) 1.000 0.0212(1) . .
F1 F Uani 0.8208(3) 0.5219(3) 0.6071(2) 1.000 0.0289(9) . .
F2 F Uani 0.6590(3) 0.7299(3) 0.6522(2) 1.000 0.0292(9) . .
F3 F Uani 0.4663(3) 0.7872(3) 0.4856(2) 1.000 0.0299(9) . .
F4 F Uani 0.4371(3) 0.6344(3) 0.2758(2) 1.000 0.0264(9) . .
F5 F Uani 1.0330(3) -0.1099(3) 0.1147(2) 1.000 0.0348(10) . .
F6 F Uani 1.2249(3) -0.1591(3) 0.2818(2) 1.000 0.0366(11) . .
F7 F Uani 1.2451(3) -0.0102(3) 0.4928(2) 1.000 0.0329(10) . .
F8 F Uani 1.0766(3) 0.1928(3) 0.5366(2) 1.000 0.0286(9) . .
F9 F Uani 0.3640(3) 0.3652(3) -0.0578(2) 1.000 0.0326(10) . .
F10 F Uani 0.3020(3) 0.1815(3) -0.2590(2) 1.000 0.0344(10) . .
F11 F Uani 0.4547(4) -0.0394(3) -0.3012(2) 1.000 0.0387(10) . .
F12 F Uani 0.6714(3) -0.0694(3) -0.1414(2) 1.000 0.0337(10) . .
C1 C Uani 0.6138(5) 0.4962(5) 0.3296(4) 1.000 0.0199(14) . .
C2 C Uani 0.7149(5) 0.4673(5) 0.4156(4) 1.000 0.0181(14) . .
C3 C Uani 0.7257(5) 0.5481(5) 0.5224(4) 1.000 0.0211(14) . .
C4 C Uani 0.6468(6) 0.6559(5) 0.5482(4) 1.000 0.0216(14) . .
C5 C Uani 0.5486(5) 0.6854(5) 0.4632(4) 1.000 0.0214(16) . .
C6 C Uani 0.5357(5) 0.6043(5) 0.3565(4) 1.000 0.0203(14) . .
C7 C Uani 0.9639(6) 0.1490(5) 0.3470(4) 1.000 0.0210(14) . .
C8 C Uani 0.9526(5) 0.0700(5) 0.2370(4) 1.000 0.0218(14) . .
C9 C Uani 1.0399(6) -0.0310(5) 0.2184(4) 1.000 0.0242(14) . .
C10 C Uani 1.1402(6) -0.0591(5) 0.3029(4) 1.000 0.0261(16) . .
C11 C Uani 1.1503(5) 0.0160(5) 0.4113(4) 1.000 0.0236(17) . .
C12 C Uani 1.0624(5) 0.1201(5) 0.4300(4) 1.000 0.0224(14) . .
C13 C Uani 0.6347(5) 0.1329(5) -0.0121(4) 1.000 0.0195(14) . .
C14 C Uani 0.5525(5) 0.2445(5) 0.0101(3) 1.000 0.0205(14) . .
C15 C Uani 0.4439(5) 0.2581(5) -0.0748(4) 1.000 0.0216(14) . .
C16 C Uani 0.4075(6) 0.1648(5) -0.1795(4) 1.000 0.0254(16) . .
C17 C Uani 0.4873(6) 0.0538(5) -0.2003(4) 1.000 0.0269(16) . .
C18 C Uani 0.5991(6) 0.0418(5) -0.1169(4) 1.000 0.0235(14) . .
Cl1 Cl Uani -0.1214(4) 0.6510(2) 0.89450(19) 1.000 0.1163(12) . .
Cl2 Cl Uani 0.0690(2) 0.4611(3) 0.8065(3) 1.000 0.1109(13) . .
C19 C Uani -0.1003(7) 0.4741(7) 0.8431(5) 1.000 0.056(2) . .
H19A H Uiso -0.10910 0.42240 0.89870 1.000 0.0670 calc R
H19B H Uiso -0.18050 0.42820 0.77880 1.000 0.0670 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
Hg1 C1 2.067(5) . . yes
Hg1 C14 2.070(4) . . yes
Hg2 C2 2.064(5) . . yes
Hg2 C7 2.065(5) . . yes
Hg3 C8 2.070(5) . . yes
Hg3 C13 2.063(5) . . yes
Cl1 C19 1.742(7) . . yes
Cl2 C19 1.732(7) . . yes
F1 C3 1.357(6) . . yes
F2 C4 1.331(5) . . yes
F3 C5 1.338(6) . . yes
F4 C6 1.357(6) . . yes
F5 C9 1.352(5) . . yes
F6 C10 1.338(6) . . yes
F7 C11 1.327(6) . . yes
F8 C12 1.353(5) . . yes
F9 C15 1.355(6) . . yes
F10 C16 1.327(6) . . yes
F11 C17 1.346(5) . . yes
F12 C18 1.351(6) . . yes
C1 C2 1.411(7) . . no
C1 C6 1.367(7) . . no
C2 C3 1.384(7) . . no
C3 C4 1.368(7) . . no
C4 C5 1.390(7) . . no
C5 C6 1.381(7) . . no
C7 C12 1.371(7) . . no
C7 C8 1.413(7) . . no
C8 C9 1.359(7) . . no
C9 C10 1.390(7) . . no
C10 C11 1.386(7) . . no
C11 C12 1.386(7) . . no
C13 C18 1.375(7) . . no
C13 C14 1.411(7) . . no
C14 C15 1.378(6) . . no
C15 C16 1.382(7) . . no
C16 C17 1.389(8) . . no
C17 C18 1.378(7) . . no
C19 H19A 0.9700 . . no
C19 H19B 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
C1 Hg1 C14 174.86(19) . . . yes
C2 Hg2 C7 175.96(19) . . . yes
C8 Hg3 C13 174.87(19) . . . yes
Hg1 C1 C2 121.7(4) . . . yes
Hg1 C1 C6 120.1(4) . . . yes
C2 C1 C6 118.1(4) . . . no
Hg2 C2 C1 122.3(4) . . . yes
Hg2 C2 C3 120.0(4) . . . yes
C1 C2 C3 117.7(4) . . . no
F1 C3 C2 119.1(4) . . . yes
F1 C3 C4 117.3(4) . . . yes
C2 C3 C4 123.6(5) . . . no
F2 C4 C3 121.7(4) . . . yes
F2 C4 C5 119.6(5) . . . yes
C3 C4 C5 118.6(4) . . . no
F3 C5 C4 120.3(4) . . . yes
F3 C5 C6 121.4(4) . . . yes
C4 C5 C6 118.2(5) . . . no
F4 C6 C1 119.6(4) . . . yes
F4 C6 C5 116.7(4) . . . yes
C1 C6 C5 123.7(5) . . . no
Hg2 C7 C8 122.6(4) . . . yes
Hg2 C7 C12 118.9(4) . . . yes
C8 C7 C12 118.5(5) . . . no
Hg3 C8 C7 121.1(4) . . . yes
Hg3 C8 C9 120.4(4) . . . yes
C7 C8 C9 118.5(5) . . . no
F5 C9 C8 120.8(4) . . . yes
F5 C9 C10 116.4(5) . . . yes
C8 C9 C10 122.8(5) . . . no
F6 C10 C9 121.3(4) . . . yes
F6 C10 C11 119.4(4) . . . yes
C9 C10 C11 119.2(5) . . . no
F7 C11 C10 119.9(4) . . . yes
F7 C11 C12 122.2(4) . . . yes
C10 C11 C12 117.9(5) . . . no
F8 C12 C7 120.5(4) . . . yes
F8 C12 C11 116.4(4) . . . yes
C7 C12 C11 123.2(5) . . . no
Hg3 C13 C14 122.4(3) . . . yes
Hg3 C13 C18 119.7(4) . . . yes
C14 C13 C18 117.9(4) . . . no
Hg1 C14 C13 122.2(3) . . . yes
Hg1 C14 C15 119.3(4) . . . yes
C13 C14 C15 118.3(4) . . . no
F9 C15 C14 120.4(4) . . . yes
F9 C15 C16 116.2(4) . . . yes
C14 C15 C16 123.4(5) . . . no
F10 C16 C15 121.5(5) . . . yes
F10 C16 C17 120.5(4) . . . yes
C15 C16 C17 118.0(5) . . . no
F11 C17 C16 119.6(5) . . . yes
F11 C17 C18 121.3(5) . . . yes
C16 C17 C18 119.1(5) . . . no
F12 C18 C13 120.1(4) . . . yes
F12 C18 C17 116.5(4) . . . yes
C13 C18 C17 123.3(5) . . . no
Cl1 C19 Cl2 113.2(4) . . . yes
Cl1 C19 H19A 109.00 . . . no
Cl1 C19 H19B 109.00 . . . no
Cl2 C19 H19A 109.00 . . . no
Cl2 C19 H19B 109.00 . . . no
H19A C19 H19B 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
Hg1 C1 C2 Hg2 1.5(6) . . . . no
Hg1 C1 C2 C3 -177.2(4) . . . . no
C6 C1 C2 Hg2 -179.7(4) . . . . no
C6 C1 C2 C3 1.6(7) . . . . no
Hg1 C1 C6 F4 -0.9(6) . . . . no
Hg1 C1 C6 C5 177.9(4) . . . . no
C2 C1 C6 F4 -179.7(4) . . . . no
C2 C1 C6 C5 -1.0(8) . . . . no
Hg2 C2 C3 F1 0.6(6) . . . . no
Hg2 C2 C3 C4 179.6(4) . . . . no
C1 C2 C3 F1 179.3(4) . . . . no
C1 C2 C3 C4 -1.7(8) . . . . no
F1 C3 C4 F2 -1.8(7) . . . . no
F1 C3 C4 C5 179.9(4) . . . . no
C2 C3 C4 F2 179.1(5) . . . . no
C2 C3 C4 C5 0.9(8) . . . . no
F2 C4 C5 F3 -0.2(7) . . . . no
F2 C4 C5 C6 -178.4(4) . . . . no
C3 C4 C5 F3 178.0(4) . . . . no
C3 C4 C5 C6 -0.1(7) . . . . no
F3 C5 C6 F4 0.8(7) . . . . no
F3 C5 C6 C1 -178.0(5) . . . . no
C4 C5 C6 F4 179.0(4) . . . . no
C4 C5 C6 C1 0.2(8) . . . . no
Hg2 C7 C8 Hg3 -4.2(6) . . . . no
Hg2 C7 C8 C9 178.8(4) . . . . no
C12 C7 C8 Hg3 176.9(4) . . . . no
C12 C7 C8 C9 0.0(7) . . . . no
Hg2 C7 C12 F8 1.3(7) . . . . no
Hg2 C7 C12 C11 -179.6(4) . . . . no
C8 C7 C12 F8 -179.8(4) . . . . no
C8 C7 C12 C11 -0.7(8) . . . . no
Hg3 C8 C9 F5 2.8(7) . . . . no
Hg3 C8 C9 C10 -177.4(4) . . . . no
C7 C8 C9 F5 179.8(4) . . . . no
C7 C8 C9 C10 -0.4(8) . . . . no
F5 C9 C10 F6 0.0(7) . . . . no
F5 C9 C10 C11 -178.6(4) . . . . no
C8 C9 C10 F6 -179.8(5) . . . . no
C8 C9 C10 C11 1.5(8) . . . . no
F6 C10 C11 F7 1.0(7) . . . . no
F6 C10 C11 C12 179.2(4) . . . . no
C9 C10 C11 F7 179.7(5) . . . . no
C9 C10 C11 C12 -2.2(7) . . . . no
F7 C11 C12 F8 -1.0(7) . . . . no
F7 C11 C12 C7 179.9(5) . . . . no
C10 C11 C12 F8 -179.1(4) . . . . no
C10 C11 C12 C7 1.8(8) . . . . no
Hg3 C13 C14 Hg1 -4.1(6) . . . . no
Hg3 C13 C14 C15 -179.6(4) . . . . no
C18 C13 C14 Hg1 174.0(4) . . . . no
C18 C13 C14 C15 -1.5(7) . . . . no
Hg3 C13 C18 F12 0.2(7) . . . . no
Hg3 C13 C18 C17 177.8(4) . . . . no
C14 C13 C18 F12 -178.0(4) . . . . no
C14 C13 C18 C17 -0.4(8) . . . . no
Hg1 C14 C15 F9 5.5(6) . . . . no
Hg1 C14 C15 C16 -173.2(4) . . . . no
C13 C14 C15 F9 -178.8(4) . . . . no
C13 C14 C15 C16 2.5(8) . . . . no
F9 C15 C16 F10 1.2(7) . . . . no
F9 C15 C16 C17 179.8(4) . . . . no
C14 C15 C16 F10 179.9(5) . . . . no
C14 C15 C16 C17 -1.5(8) . . . . no
F10 C16 C17 F11 -1.6(8) . . . . no
F10 C16 C17 C18 178.1(5) . . . . no
C15 C16 C17 F11 179.8(5) . . . . no
C15 C16 C17 C18 -0.5(8) . . . . no
F11 C17 C18 F12 -1.2(7) . . . . no
F11 C17 C18 C13 -178.9(5) . . . . no
C16 C17 C18 F12 179.1(5) . . . . no
C16 C17 C18 C13 1.4(8) . . . . 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
Hg1 Cl2 3.351(2) . 2_666 no
Hg1 F9 3.168(3) . 2_665 no
Hg3 C16 3.408(5) . 2_655 no
Hg3 C17 3.418(5) . 2_655 no
Cl1 F9 3.355(4) . 2_566 no
Cl1 F5 3.153(3) . 1_466 no
Cl2 F1 3.315(4) . 1_455 no
Cl2 F9 3.316(4) . 1_556 no
Cl2 Hg1 3.351(2) . 2_666 no
F1 Cl2 3.315(4) . 1_655 no
F1 F2 2.691(4) . . no
F1 C19 3.122(7) . 1_655 no
F2 F1 2.691(4) . . no
F2 F3 2.723(4) . . no
F2 C11 3.198(6) . 2_766 no
F2 C12 3.265(6) . 2_766 no
F2 C1 3.210(6) . 2_666 no
F2 C10 3.352(6) . 2_766 no
F2 F12 2.863(4) . 1_566 no
F3 F4 2.688(4) . . no
F3 F7 3.022(4) . 1_465 no
F3 F2 2.723(4) . . no
F3 F11 2.878(4) . 1_566 no
F4 C15 3.303(6) . 2_665 no
F4 C16 2.907(6) . 2_665 no
F4 C19 3.131(7) . 2_566 no
F4 F3 2.688(4) . . no
F4 F6 2.987(4) . 1_465 no
F4 F10 2.891(4) . 2_665 no
F5 F6 2.688(4) . . no
F5 F12 2.968(4) . 2_755 no
F5 Cl1 3.153(3) . 1_644 no
F6 F7 2.704(4) . . no
F6 C18 3.213(6) . 2_755 no
F6 C19 3.061(7) . 2_656 no
F6 C17 3.176(6) . 2_755 no
F6 F5 2.688(4) . . no
F6 F4 2.987(4) . 1_645 no
F7 F8 2.695(4) . . no
F7 F11 3.059(4) . 1_656 no
F7 C5 3.339(6) . 2_766 no
F7 C12 3.318(6) . 2_756 no
F7 F3 3.022(4) . 1_645 no
F7 F6 2.704(4) . . no
F8 C3 3.237(6) . 2_766 no
F8 F10 3.057(4) . 1_656 no
F8 C11 3.007(6) . 2_756 no
F8 C12 3.300(6) . 2_756 no
F8 F7 2.695(4) . . no
F8 C4 3.275(6) . 2_766 no
F9 Hg1 3.168(3) . 2_665 no
F9 F10 2.676(4) . . no
F9 Cl2 3.316(4) . 1_554 no
F9 Cl1 3.355(4) . 2_566 no
F10 F11 2.728(4) . . no
F10 F9 2.676(4) . . no
F10 F8 3.057(4) . 1_454 no
F10 C8 3.272(6) . 2_655 no
F10 F4 2.891(4) . 2_665 no
F10 C6 3.041(6) . 2_665 no
F11 F10 2.728(4) . . no
F11 F12 2.680(4) . . no
F11 F3 2.878(4) . 1_544 no
F11 F7 3.059(4) . 1_454 no
F12 F5 2.968(4) . 2_755 no
F12 F11 2.680(4) . . no
F12 C10 3.294(6) . 2_755 no
F12 C9 3.138(6) . 2_755 no
F12 F2 2.863(4) . 1_544 no
F1 H19B 2.5600 . 1_655 no
F4 H19B 2.3100 . 2_566 no
F6 H19B 2.5000 . 2_656 no
C1 F2 3.210(6) . 2_666 no
C1 C4 3.468(7) . 2_666 no
C2 C5 3.482(7) . 2_666 no
C2 C4 3.565(7) . 2_666 no
C3 C4 3.593(7) . 2_666 no
C3 F8 3.237(6) . 2_766 no
C3 C5 3.246(7) . 2_666 no
C3 C6 3.465(7) . 2_666 no
C3 C12 3.411(7) . 2_766 no
C4 C2 3.565(7) . 2_666 no
C4 C3 3.593(7) . 2_666 no
C4 C5 3.526(7) . 2_666 no
C4 F8 3.275(6) . 2_766 no
C4 C1 3.468(7) . 2_666 no
C4 C11 3.360(7) . 2_766 no
C4 C12 3.164(7) . 2_766 no
C4 C6 3.441(7) . 2_666 no
C5 C3 3.246(7) . 2_666 no
C5 C4 3.526(7) . 2_666 no
C5 F7 3.339(6) . 2_766 no
C5 C2 3.482(7) . 2_666 no
C5 C11 3.585(7) . 2_766 no
C6 C16 3.595(7) . 2_665 no
C6 F10 3.041(6) . 2_665 no
C6 C3 3.465(7) . 2_666 no
C6 C4 3.441(7) . 2_666 no
C8 F10 3.272(6) . 2_655 no
C9 F12 3.138(6) . 2_755 no
C10 F12 3.294(6) . 2_755 no
C10 F2 3.352(6) . 2_766 no
C11 F8 3.007(6) . 2_756 no
C11 C4 3.360(7) . 2_766 no
C11 F2 3.198(6) . 2_766 no
C11 C12 3.438(7) . 2_756 no
C11 C5 3.585(7) . 2_766 no
C12 F7 3.318(6) . 2_756 no
C12 F2 3.265(6) . 2_766 no
C12 C12 3.465(7) . 2_756 no
C12 C3 3.411(7) . 2_766 no
C12 C4 3.164(7) . 2_766 no
C12 F8 3.300(6) . 2_756 no
C12 C11 3.438(7) . 2_756 no
C13 C18 3.462(7) . 2_655 no
C13 C13 3.465(7) . 2_655 no
C15 F4 3.303(6) . 2_665 no
C16 F4 2.907(6) . 2_665 no
C16 C6 3.595(7) . 2_665 no
C16 Hg3 3.408(5) . 2_655 no
C17 F6 3.176(6) . 2_755 no
C17 Hg3 3.418(5) . 2_655 no
C18 C13 3.462(7) . 2_655 no
C18 F6 3.213(6) . 2_755 no
C19 F1 3.122(7) . 1_455 no
C19 F4 3.131(7) . 2_566 no
C19 F6 3.061(7) . 2_656 no
H19B F1 2.5600 . 1_455 no
H19B F4 2.3100 . 2_566 no
H19B F6 2.5000 . 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)
#
C19 H19B F4 0.9700 2.3100 3.131(7) 142.00 2_566 yes
C19 H19B F6 0.9700 2.5000 3.061(7) 116.00 2_656 yes

_iucr_refine_instruction_details 
;
TITL 1 in P-1
CELL  0.71073   9.2776   9.7199  12.7689  103.463  100.800   97.447
ZERR     2.00   0.0002   0.0002   0.0002    0.001    0.002    0.002
LATT   1
SFAC  C    H    F    CL   HG
UNIT  38   4    24   4    6
MERG   2
FMAP   2
PLAN   25
ACTA  57
L.S.  10
WGHT    0.023000
FVAR       0.04711
C1    1    0.613838    0.496208    0.329612    11.00000    0.02222    0.01664 =
         0.01823   -0.00133    0.00648    0.00230
C2    1    0.714854    0.467322    0.415558    11.00000    0.02305    0.01320 =
         0.02014    0.00356    0.00981    0.00402
C3    1    0.725679    0.548085    0.522364    11.00000    0.01773    0.02114 =
         0.02256    0.00553    0.00319    0.00138
C4    1    0.646776    0.655901    0.548232    11.00000    0.02594    0.01785 =
         0.01675   -0.00382    0.01023   -0.00174
C5    1    0.548635    0.685439    0.463203    11.00000    0.02211    0.01415 =
         0.03300    0.00580    0.01468    0.00765
C6    1    0.535735    0.604302    0.356521    11.00000    0.01698    0.02010 =
         0.02412    0.00769    0.00369    0.00204
C7    1    0.963866    0.149030    0.346973    11.00000    0.02456    0.01461 =
         0.02611    0.00688    0.01002    0.00486
C8    1    0.952609    0.070030    0.236986    11.00000    0.02163    0.02289 =
         0.02195    0.00865    0.00484    0.00487
C9    1    1.039857   -0.031034    0.218411    11.00000    0.02511    0.02153 =
         0.02155   -0.00062    0.00811    0.00041
C10   1    1.140194   -0.059067    0.302902    11.00000    0.02479    0.02016 =
         0.03848    0.00756    0.01325    0.01248
C11   1    1.150274    0.015958    0.411287    11.00000    0.01914    0.02732 =
         0.02704    0.01109    0.00480    0.00527
C12   1    1.062407    0.120097    0.430034    11.00000    0.01928    0.02523 =
         0.02387    0.00853    0.00345    0.00484
C13   1    0.634694    0.132863   -0.012129    11.00000    0.01838    0.02318 =
         0.01642    0.00430    0.00527   -0.00235
C14   1    0.552488    0.244457    0.010066    11.00000    0.02592    0.02024 =
         0.01371    0.00335    0.00444    0.00060
C15   1    0.443945    0.258063   -0.074793    11.00000    0.01855    0.02439 =
         0.02549    0.01010    0.00765    0.00434
C16   1    0.407507    0.164773   -0.179496    11.00000    0.02042    0.03601 =
         0.01865    0.01412    0.00047   -0.00466
C17   1    0.487272    0.053837   -0.200350    11.00000    0.03025    0.02461 =
         0.01770   -0.00325    0.00507   -0.00638
C18   1    0.599082    0.041850   -0.116890    11.00000    0.02785    0.01922 =
         0.02172   -0.00035    0.01006    0.00265
C19   1   -0.100325    0.474114    0.843102    11.00000    0.04681    0.07433 =
         0.03814    0.01830    0.00156   -0.01534
AFIX  23
H19A  2   -0.109124    0.422390    0.898710    11.00000   -1.20000
H19B  2   -0.180480    0.428179    0.778802    11.00000   -1.20000
AFIX   0
F1    3    0.820762    0.521948    0.607125    11.00000    0.03252    0.03082 =
         0.02003    0.00478    0.00101    0.00390
F2    3    0.659009    0.729930    0.652222    11.00000    0.03712    0.02697 =
         0.02005   -0.00387    0.01148    0.00396
F3    3    0.466290    0.787183    0.485568    11.00000    0.03304    0.02515 =
         0.03332    0.00205    0.01308    0.01410
F4    3    0.437102    0.634356    0.275828    11.00000    0.02326    0.02609 =
         0.02992    0.00751    0.00266    0.00911
F5    3    1.033020   -0.109862    0.114659    11.00000    0.03722    0.03302 =
         0.02914   -0.00422    0.00704    0.01080
F6    3    1.224884   -0.159126    0.281758    11.00000    0.03389    0.03302 =
         0.04689    0.00777    0.01331    0.01955
F7    3    1.245127   -0.010162    0.492839    11.00000    0.02955    0.03904 =
         0.03622    0.01963    0.00437    0.01432
F8    3    1.076552    0.192832    0.536582    11.00000    0.03115    0.03389 =
         0.02188    0.00810    0.00590    0.00835
F9    3    0.363998    0.365231   -0.057753    11.00000    0.03205    0.03165 =
         0.03149    0.00713   -0.00097    0.01079
F10   3    0.302020    0.181491   -0.258955    11.00000    0.03085    0.04473 =
         0.02447    0.01332   -0.00195   -0.00060
F11   3    0.454688   -0.039371   -0.301189    11.00000    0.04082    0.04289 =
         0.02170   -0.00607    0.00393    0.00140
F12   3    0.671358   -0.069367   -0.141365    11.00000    0.03837    0.03113 =
         0.02724   -0.00473    0.01095    0.00766
CL1   4   -0.121374    0.651027    0.894496    11.00000    0.19040    0.05314 =
         0.08511   -0.02685    0.08492   -0.04726
CL2   4    0.068961    0.461111    0.806507    11.00000    0.02545    0.15782 =
         0.18304    0.12027    0.01334    0.01390
HG1   5    0.579464    0.377661    0.167269    11.00000    0.02300    0.01947 =
         0.01626    0.00223    0.00399    0.00440
HG2   5    0.841015    0.308185    0.387112    11.00000    0.02147    0.01853 =
         0.01963    0.00368    0.00532    0.00596
HG3   5    0.799426    0.099299    0.107322    11.00000    0.02211    0.02123 =
         0.01927    0.00288    0.00497    0.00444
HKLF    4
 
REM  1 in P-1
REM R1 =  0.0243 for   4682 Fo > 4sig(Fo)  and  0.0382 for all   6017 data
REM    325 parameters refined using      0 restraints
 
END
;


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012623'
#######################################################################
#
#                 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         'C18 F12 Hg3, C9 H13 Fe P5, C H2 Cl2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H15 Cl2 F12 Fe Hg3 P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1462.77
_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 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0033 0.0016 '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                   11.6373(4)
_cell_length_b                   11.8015(3)
_cell_length_c                   15.7005(5)
_cell_angle_alpha                89.754(2)
_cell_angle_beta                 68.252(3)
_cell_angle_gamma                66.286(3)
_cell_volume                     1806.94(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    4669
_cell_measurement_theta_min      3.4230
_cell_measurement_theta_max      29.3150
_cell_special_details            
;
 
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.4091
_exptl_crystal_size_mid          0.2808
_exptl_crystal_size_min          0.1567
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    13.551
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.243
_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_crystal_density_meas_temp ?



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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            12948
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8836
# number of observed reflections (> n sig(I))
_reflns_number_gt                5940
_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    'PLATON (Spek, 1990)'
_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)+(0.0048P)²]         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         8836
_refine_ls_number_parameters     463
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_restrained_S_all      0.807
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.218

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

# 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
Hg1 Hg Uani 0.65844(3) 0.38686(2) 1.07052(2) 1.000 0.0201(1) . .
Hg2 Hg Uani 0.68713(3) 0.40163(2) 0.83313(2) 1.000 0.0201(1) . .
Hg3 Hg Uani 0.51781(3) 0.22691(2) 0.96885(2) 1.000 0.0244(1) . .
F1 F Uani 0.8413(5) 0.5670(3) 0.7541(2) 1.000 0.0316(14) . .
F2 F Uani 0.9439(5) 0.6910(3) 0.8266(3) 1.000 0.0382(14) . .
F3 F Uani 0.9205(5) 0.6832(3) 1.0044(3) 1.000 0.0383(16) . .
F4 F Uani 0.7993(5) 0.5485(3) 1.1099(2) 1.000 0.0331(14) . .
F5 F Uani 0.4115(5) 0.1224(4) 0.8438(3) 1.000 0.0526(19) . .
F6 F Uani 0.4393(6) 0.1326(4) 0.6662(3) 1.000 0.066(2) . .
F7 F Uani 0.5650(5) 0.2676(4) 0.5631(3) 1.000 0.0603(18) . .
F8 F Uani 0.6646(5) 0.3896(4) 0.6384(2) 1.000 0.0413(16) . .
F9 F Uani 0.5664(5) 0.3566(3) 1.2809(2) 1.000 0.0404(16) . .
F10 F Uani 0.4357(5) 0.2272(3) 1.3830(3) 1.000 0.0515(16) . .
F11 F Uani 0.3419(5) 0.0990(4) 1.3043(3) 1.000 0.0579(19) . .
F12 F Uani 0.3794(5) 0.0991(4) 1.1249(3) 1.000 0.0482(17) . .
C10 C Uani 0.7538(7) 0.4853(5) 0.9866(4) 1.000 0.0168(19) . .
C11 C Uani 0.7692(7) 0.4892(5) 0.8936(4) 1.000 0.019(2) . .
C12 C Uani 0.8311(8) 0.5605(6) 0.8420(4) 1.000 0.027(3) . .
C13 C Uani 0.8806(8) 0.6245(5) 0.8787(4) 1.000 0.025(2) . .
C14 C Uani 0.8692(8) 0.6216(6) 0.9687(5) 1.000 0.027(3) . .
C15 C Uani 0.8071(8) 0.5521(5) 1.0218(4) 1.000 0.023(2) . .
C16 C Uani 0.5991(8) 0.3140(5) 0.7811(5) 1.000 0.029(3) . .
C17 C Uani 0.5339(8) 0.2425(5) 0.8334(4) 1.000 0.024(2) . .
C18 C Uani 0.4794(8) 0.1873(6) 0.7951(5) 1.000 0.034(3) . .
C19 C Uani 0.4912(10) 0.1930(7) 0.7035(6) 1.000 0.047(3) . .
C20 C Uani 0.5526(9) 0.2618(7) 0.6516(5) 1.000 0.040(3) . .
C21 C Uani 0.6031(8) 0.3213(6) 0.6916(5) 1.000 0.030(3) . .
C22 C Uani 0.4984(8) 0.2269(5) 1.1058(4) 1.000 0.027(2) . .
C23 C Uani 0.5448(8) 0.2933(6) 1.1471(4) 1.000 0.026(3) . .
C24 C Uani 0.5198(8) 0.2956(6) 1.2400(4) 1.000 0.030(3) . .
C25 C Uani 0.4529(9) 0.2284(6) 1.2932(4) 1.000 0.038(3) . .
C26 C Uani 0.4072(9) 0.1632(7) 1.2535(5) 1.000 0.0384(12) . .
C27 C Uani 0.4305(9) 0.1617(6) 1.1599(5) 1.000 0.035(3) . .
Fe1 Fe Uani 1.02475(10) -0.01096(7) 0.77724(5) 1.000 0.0154(3) . .
P1 P Uani 0.8543(2) 0.15204(14) 0.90033(11) 1.000 0.0187(5) . .
P2 P Uani 0.8822(2) -0.03147(15) 0.92584(11) 1.000 0.0205(6) . .
P3 P Uani 1.0960(2) -0.13811(14) 0.88167(11) 1.000 0.0210(6) . .
P4 P Uani 1.1954(2) -0.02188(15) 0.82964(11) 1.000 0.0224(6) . .
P5 P Uani 1.0460(2) 0.15975(14) 0.84102(11) 1.000 0.0201(6) . .
C1 C Uani 1.0643(8) 0.0274(6) 0.6397(4) 1.000 0.020(2) . .
C2 C Uani 0.9328(8) 0.0334(6) 0.6824(4) 1.000 0.020(2) . .
C3 C Uani 0.9430(9) -0.0845(6) 0.7085(4) 1.000 0.026(3) . .
C4 C Uani 1.0820(9) -0.1645(6) 0.6817(4) 1.000 0.029(3) . .
C5 C Uani 1.1589(8) -0.0946(6) 0.6398(4) 1.000 0.025(2) . .
C6 C Uani 1.1029(8) 0.1254(6) 0.5881(4) 1.000 0.025(2) . .
C7 C Uani 1.2448(9) 0.1085(7) 0.5753(5) 1.000 0.037(3) . .
C8 C Uani 0.9961(8) 0.2589(5) 0.6343(4) 1.000 0.032(3) . .
C9 C Uani 1.1050(8) 0.1021(6) 0.4908(4) 1.000 0.031(3) . .
Cl1 Cl Uani 0.7684(4) 0.5279(2) 0.32899(18) 1.000 0.1025(13) . .
Cl2 Cl Uani 0.8702(4) 0.4803(3) 0.4702(3) 1.000 0.1228(19) . .
C28 C Uani 0.7283(13) 0.5201(9) 0.4481(6) 1.000 0.080(5) . .
H2 H Uiso 0.85160 0.10330 0.69200 1.000 0.0240 calc R
H3 H Uiso 0.87010 -0.10480 0.73830 1.000 0.0310 calc R
H4 H Uiso 1.11820 -0.24790 0.68950 1.000 0.0350 calc R
H5 H Uiso 1.25370 -0.12410 0.61690 1.000 0.0300 calc R
H7A H Uiso 1.26320 0.17400 0.54520 1.000 0.0560 calc R
H7B H Uiso 1.31180 0.02840 0.53770 1.000 0.0560 calc R
H7C H Uiso 1.24930 0.11250 0.63500 1.000 0.0560 calc R
H8A H Uiso 0.99760 0.27790 0.69310 1.000 0.0470 calc R
H8B H Uiso 0.90680 0.26610 0.64380 1.000 0.0470 calc R
H8C H Uiso 1.01650 0.31670 0.59500 1.000 0.0470 calc R
H9A H Uiso 1.12540 0.16320 0.45540 1.000 0.0470 calc R
H9B H Uiso 1.01700 0.10920 0.49710 1.000 0.0470 calc R
H9C H Uiso 1.17400 0.01940 0.45930 1.000 0.0470 calc R
H28A H Uiso 0.65830 0.60090 0.48520 1.000 0.0960 calc R
H28B H Uiso 0.69240 0.45820 0.46520 1.000 0.0960 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
Hg1 C10 2.063(7) . . yes
Hg1 C23 2.097(8) . . yes
Hg2 C11 2.087(8) . . yes
Hg2 C16 2.065(9) . . yes
Hg3 C17 2.079(6) . . yes
Hg3 C22 2.077(6) . . yes
Fe1 P2 2.3883(19) . . yes
Fe1 P3 2.3692(19) . . yes
Fe1 P4 2.375(3) . . yes
Fe1 P5 2.393(2) . . yes
Fe1 C1 2.122(6) . . yes
Fe1 C2 2.088(8) . . yes
Fe1 C3 2.063(10) . . yes
Fe1 C4 2.071(7) . . yes
Fe1 C5 2.086(6) . . yes
Fe1 P1 2.3435(18) . . yes
Cl1 C28 1.764(9) . . yes
Cl2 C28 1.693(16) . . yes
P1 P2 2.117(2) . . yes
P1 P5 2.116(3) . . yes
P2 P3 2.113(3) . . yes
P3 P4 2.110(3) . . yes
P4 P5 2.104(2) . . yes
F1 C12 1.345(7) . . yes
F2 C13 1.357(9) . . yes
F3 C14 1.342(11) . . yes
F4 C15 1.354(7) . . yes
F5 C18 1.353(10) . . yes
F6 C19 1.352(13) . . yes
F7 C20 1.347(9) . . yes
F8 C21 1.369(9) . . yes
F9 C24 1.342(10) . . yes
F10 C25 1.350(8) . . yes
F11 C26 1.340(10) . . yes
F12 C27 1.342(12) . . yes
C10 C15 1.401(12) . . no
C10 C11 1.407(8) . . no
C11 C12 1.390(10) . . no
C12 C13 1.354(12) . . no
C13 C14 1.371(10) . . no
C14 C15 1.384(11) . . no
C16 C17 1.418(11) . . no
C16 C21 1.392(11) . . no
C17 C18 1.344(13) . . no
C18 C19 1.397(12) . . no
C19 C20 1.365(13) . . no
C20 C21 1.357(14) . . no
C22 C27 1.387(11) . . no
C22 C23 1.389(12) . . no
C23 C24 1.376(8) . . no
C24 C25 1.394(11) . . no
C25 C26 1.357(14) . . no
C26 C27 1.391(10) . . no
C1 C6 1.528(10) . . no
C1 C2 1.396(13) . . no
C1 C5 1.418(10) . . no
C2 C3 1.420(10) . . no
C3 C4 1.398(13) . . no
C4 C5 1.438(12) . . no
C6 C7 1.515(15) . . no
C6 C9 1.543(9) . . no
C6 C8 1.523(9) . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C7 H7B 0.9600 . . no
C7 H7A 0.9600 . . no
C7 H7C 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C8 H8A 0.9600 . . no
C9 H9C 0.9600 . . no
C9 H9A 0.9600 . . no
C9 H9B 0.9600 . . no
C28 H28A 0.9700 . . no
C28 H28B 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
C10 Hg1 C23 172.8(3) . . . yes
C11 Hg2 C16 176.6(3) . . . yes
C17 Hg3 C22 175.3(2) . . . yes
P2 Fe1 P3 52.74(7) . . . yes
P2 Fe1 P4 92.45(8) . . . yes
P2 Fe1 P5 93.13(7) . . . yes
P2 Fe1 C1 153.3(3) . . . yes
P2 Fe1 C2 114.6(2) . . . yes
P2 Fe1 C3 92.6(2) . . . yes
P2 Fe1 C4 108.2(2) . . . yes
P2 Fe1 C5 147.7(2) . . . yes
P3 Fe1 P4 52.82(7) . . . yes
P3 Fe1 P5 91.90(7) . . . yes
P3 Fe1 C1 149.5(2) . . . yes
P3 Fe1 C2 152.5(2) . . . yes
P3 Fe1 C3 112.62(19) . . . yes
P3 Fe1 C4 93.0(2) . . . yes
P3 Fe1 C5 110.6(2) . . . yes
P4 Fe1 P5 52.36(7) . . . yes
P4 Fe1 C1 113.7(3) . . . yes
P4 Fe1 C2 151.6(2) . . . yes
P4 Fe1 C3 153.8(2) . . . yes
P4 Fe1 C4 114.8(3) . . . yes
P4 Fe1 C5 96.2(3) . . . yes
P5 Fe1 C1 98.6(2) . . . yes
P5 Fe1 C2 114.4(2) . . . yes
P5 Fe1 C3 152.7(2) . . . yes
P5 Fe1 C4 156.4(3) . . . yes
P5 Fe1 C5 116.7(2) . . . yes
C1 Fe1 C2 38.7(4) . . . yes
C1 Fe1 C3 66.5(3) . . . yes
C1 Fe1 C4 66.7(3) . . . yes
C1 Fe1 C5 39.4(3) . . . yes
C2 Fe1 C3 40.0(3) . . . yes
C2 Fe1 C4 66.5(3) . . . yes
C2 Fe1 C5 66.0(3) . . . yes
C3 Fe1 C4 39.5(4) . . . yes
C3 Fe1 C5 67.0(3) . . . yes
C4 Fe1 C5 40.5(3) . . . yes
P1 Fe1 C1 117.78(19) . . . yes
P1 Fe1 C2 97.91(19) . . . yes
P1 Fe1 C3 112.1(2) . . . yes
P1 Fe1 P2 53.13(6) . . . yes
P1 Fe1 P3 91.39(6) . . . yes
P1 Fe1 P4 91.39(8) . . . yes
P1 Fe1 P5 53.05(8) . . . yes
P1 Fe1 C4 149.8(3) . . . yes
P1 Fe1 C5 156.80(19) . . . yes
P2 P1 P5 110.24(12) . . . yes
Fe1 P1 P2 64.52(7) . . . yes
Fe1 P1 P5 64.66(8) . . . yes
Fe1 P2 P3 63.17(7) . . . yes
P1 P2 P3 105.75(13) . . . yes
Fe1 P2 P1 62.35(7) . . . yes
Fe1 P3 P2 64.09(7) . . . yes
P2 P3 P4 109.05(10) . . . yes
Fe1 P3 P4 63.73(8) . . . yes
Fe1 P4 P3 63.45(9) . . . yes
P3 P4 P5 108.62(13) . . . yes
Fe1 P4 P5 64.25(9) . . . yes
Fe1 P5 P4 63.39(8) . . . yes
P1 P5 P4 106.33(11) . . . yes
Fe1 P5 P1 62.29(8) . . . yes
Hg1 C10 C11 123.1(6) . . . yes
C11 C10 C15 117.0(6) . . . no
Hg1 C10 C15 119.9(4) . . . yes
Hg2 C11 C12 118.4(5) . . . yes
C10 C11 C12 119.9(7) . . . no
Hg2 C11 C10 121.5(5) . . . yes
F1 C12 C11 119.5(7) . . . yes
F1 C12 C13 119.2(6) . . . yes
C11 C12 C13 121.3(6) . . . no
F2 C13 C14 119.0(8) . . . yes
C12 C13 C14 120.5(7) . . . no
F2 C13 C12 120.5(6) . . . yes
F3 C14 C13 120.4(7) . . . yes
F3 C14 C15 120.2(7) . . . yes
C13 C14 C15 119.4(8) . . . no
F4 C15 C10 119.7(6) . . . yes
C10 C15 C14 121.9(6) . . . no
F4 C15 C14 118.5(8) . . . yes
C17 C16 C21 116.8(8) . . . no
Hg2 C16 C17 122.2(6) . . . yes
Hg2 C16 C21 121.0(6) . . . yes
Hg3 C17 C16 120.6(6) . . . yes
Hg3 C17 C18 120.3(5) . . . yes
C16 C17 C18 119.1(6) . . . no
F5 C18 C17 121.1(6) . . . yes
C17 C18 C19 121.9(8) . . . no
F5 C18 C19 117.0(8) . . . yes
F6 C19 C18 120.3(8) . . . yes
F6 C19 C20 119.5(8) . . . yes
C18 C19 C20 120.3(10) . . . no
F7 C20 C19 120.8(9) . . . yes
F7 C20 C21 121.5(8) . . . yes
C19 C20 C21 117.7(8) . . . no
C16 C21 C20 124.1(7) . . . no
F8 C21 C20 116.8(6) . . . yes
F8 C21 C16 119.0(8) . . . yes
Hg3 C22 C23 123.3(5) . . . yes
Hg3 C22 C27 118.3(6) . . . yes
C23 C22 C27 118.3(6) . . . no
Hg1 C23 C22 121.7(4) . . . yes
C22 C23 C24 119.8(7) . . . no
Hg1 C23 C24 118.4(7) . . . yes
F9 C24 C23 120.9(7) . . . yes
F9 C24 C25 117.8(6) . . . yes
C23 C24 C25 121.2(8) . . . no
F10 C25 C24 120.0(8) . . . yes
F10 C25 C26 120.6(7) . . . yes
C24 C25 C26 119.4(6) . . . no
F11 C26 C27 120.4(9) . . . yes
C25 C26 C27 119.8(8) . . . no
F11 C26 C25 119.8(6) . . . yes
C22 C27 C26 121.5(9) . . . no
F12 C27 C26 117.3(8) . . . yes
F12 C27 C22 121.2(7) . . . yes
Fe1 C1 C2 69.3(4) . . . yes
Fe1 C1 C5 68.9(3) . . . yes
Fe1 C1 C6 134.3(5) . . . yes
C2 C1 C5 107.6(7) . . . no
C2 C1 C6 126.7(7) . . . no
C5 C1 C6 125.1(8) . . . no
Fe1 C2 C1 72.0(5) . . . yes
Fe1 C2 C3 69.1(5) . . . yes
C1 C2 C3 109.1(7) . . . no
Fe1 C3 C2 71.0(5) . . . yes
Fe1 C3 C4 70.5(6) . . . yes
C2 C3 C4 107.9(8) . . . no
Fe1 C4 C3 69.9(4) . . . yes
Fe1 C4 C5 70.3(4) . . . yes
C3 C4 C5 107.7(6) . . . no
Fe1 C5 C1 71.7(4) . . . yes
Fe1 C5 C4 69.2(4) . . . yes
C1 C5 C4 107.7(8) . . . no
C1 C6 C7 112.2(7) . . . no
C1 C6 C8 112.1(6) . . . no
C1 C6 C9 105.4(6) . . . no
C7 C6 C8 111.1(7) . . . no
C7 C6 C9 107.9(6) . . . no
C8 C6 C9 107.8(6) . . . no
Fe1 C2 H2 125.00 . . . no
C1 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
Fe1 C3 H3 124.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Fe1 C4 H4 125.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Fe1 C5 H5 125.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 110.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
C6 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C6 C9 H9A 109.00 . . . no
C6 C9 H9B 110.00 . . . no
C6 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
Cl1 C28 Cl2 110.2(7) . . . yes
Cl1 C28 H28A 110.00 . . . no
Cl1 C28 H28B 110.00 . . . no
Cl2 C28 H28A 110.00 . . . no
Cl2 C28 H28B 110.00 . . . no
H28A C28 H28B 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
C2 Fe1 C4 C3 -38.3(4) . . . . no
C5 Fe1 C4 C3 -118.3(6) . . . . no
P1 Fe1 C4 C5 143.3(4) . . . . no
P2 Fe1 C4 C5 -170.5(4) . . . . no
P3 Fe1 C4 C5 -118.9(5) . . . . no
P4 Fe1 C4 C5 -68.9(5) . . . . no
P5 Fe1 C4 C5 -17.3(9) . . . . no
C1 Fe1 C4 C5 37.6(5) . . . . no
C2 Fe1 C4 C5 80.0(5) . . . . no
C3 Fe1 C4 C5 118.3(6) . . . . no
C3 Fe1 P4 P3 -63.4(4) . . . . no
C4 Fe1 P4 P3 -73.8(2) . . . . no
C5 Fe1 P4 P3 -111.3(2) . . . . no
P1 Fe1 C5 C1 -12.2(11) . . . . no
P2 Fe1 C5 C1 135.0(5) . . . . no
P3 Fe1 C5 C1 -172.9(5) . . . . no
P4 Fe1 C5 C1 -120.5(5) . . . . no
P5 Fe1 C5 C1 -69.7(6) . . . . no
C2 Fe1 C5 C1 36.6(5) . . . . no
C3 Fe1 C5 C1 80.4(6) . . . . no
C4 Fe1 C5 C1 117.9(8) . . . . no
P1 Fe1 C5 C4 -130.1(6) . . . . no
P2 Fe1 C5 C4 17.1(8) . . . . no
P3 Fe1 C5 C4 69.1(5) . . . . no
P4 Fe1 C5 C4 121.6(5) . . . . no
P5 Fe1 C5 C4 172.3(4) . . . . no
C1 Fe1 C5 C4 -117.9(8) . . . . no
C2 Fe1 C5 C4 -81.3(6) . . . . no
C3 Fe1 C5 C4 -37.5(5) . . . . no
C3 Fe1 P5 P1 64.4(5) . . . . no
C4 Fe1 P5 P1 167.9(6) . . . . no
C5 Fe1 P5 P1 155.4(3) . . . . no
P1 Fe1 P5 P4 128.20(9) . . . . no
P2 Fe1 P5 P4 90.68(8) . . . . no
P3 Fe1 P5 P4 37.89(8) . . . . no
C1 Fe1 P5 P4 -113.4(3) . . . . no
C2 Fe1 P5 P4 -150.5(2) . . . . no
C3 Fe1 P5 P4 -167.5(5) . . . . no
C4 Fe1 P5 P4 -63.9(6) . . . . no
C5 Fe1 P5 P4 -76.4(3) . . . . no
P1 Fe1 C1 C2 -65.9(4) . . . . no
P2 Fe1 C1 C2 -3.4(7) . . . . no
P3 Fe1 C1 C2 132.6(5) . . . . no
P4 Fe1 C1 C2 -171.1(3) . . . . no
P5 Fe1 C1 C2 -118.5(4) . . . . no
C3 Fe1 C1 C2 37.6(4) . . . . no
C4 Fe1 C1 C2 80.9(5) . . . . no
C5 Fe1 C1 C2 119.5(7) . . . . no
P1 Fe1 C1 C5 174.6(5) . . . . no
P2 Fe1 C1 C5 -122.9(5) . . . . no
P3 Fe1 C1 C5 13.1(8) . . . . no
P4 Fe1 C1 C5 69.4(5) . . . . no
P5 Fe1 C1 C5 122.0(5) . . . . no
C2 Fe1 C1 C5 -119.5(7) . . . . no
C3 Fe1 C1 C5 -81.9(6) . . . . no
C4 Fe1 C1 C5 -38.6(6) . . . . no
P1 Fe1 C1 C6 55.7(9) . . . . no
P2 Fe1 C1 C6 118.2(9) . . . . no
P3 Fe1 C1 C6 -105.9(7) . . . . no
P4 Fe1 C1 C6 -49.5(9) . . . . no
P5 Fe1 C1 C6 3.0(9) . . . . no
C2 Fe1 C1 C6 121.5(9) . . . . no
C3 Fe1 C1 C6 159.2(9) . . . . no
C4 Fe1 C1 C6 -157.6(10) . . . . no
C5 Fe1 C1 C6 -119.0(11) . . . . no
C5 Fe1 P3 P4 81.9(3) . . . . no
C1 Fe1 P2 P1 -78.8(4) . . . . no
C2 Fe1 P2 P1 -81.2(2) . . . . no
C3 Fe1 P2 P1 -115.8(2) . . . . no
P1 Fe1 P4 P3 90.69(7) . . . . no
P2 Fe1 P4 P3 37.54(7) . . . . no
P5 Fe1 P4 P3 129.61(9) . . . . no
P3 Fe1 P1 P2 -39.18(10) . . . . no
P4 Fe1 P1 P2 -92.02(10) . . . . no
P5 Fe1 P1 P2 -130.52(12) . . . . no
C1 Fe1 P1 P2 150.1(3) . . . . no
C2 Fe1 P1 P2 114.9(2) . . . . no
C3 Fe1 P1 P2 76.0(2) . . . . no
C4 Fe1 P1 P2 59.1(4) . . . . no
C5 Fe1 P1 P2 158.8(7) . . . . no
P2 Fe1 P1 P5 130.52(12) . . . . no
P3 Fe1 P1 P5 91.34(9) . . . . no
P4 Fe1 P1 P5 38.50(8) . . . . no
C1 Fe1 P1 P5 -79.4(3) . . . . no
C2 Fe1 P1 P5 -114.6(2) . . . . no
C3 Fe1 P1 P5 -153.5(2) . . . . no
C4 Fe1 P1 P5 -170.4(4) . . . . no
C5 Fe1 P1 P5 -70.7(7) . . . . no
P5 Fe1 C2 C1 72.5(4) . . . . no
C3 Fe1 C2 C1 -119.5(6) . . . . no
C4 Fe1 C2 C1 -81.6(5) . . . . no
C5 Fe1 C2 C1 -37.2(4) . . . . no
P1 Fe1 C2 C3 -115.1(4) . . . . no
P2 Fe1 C2 C3 -62.2(4) . . . . no
P3 Fe1 P2 P1 127.48(12) . . . . no
P4 Fe1 P2 P1 89.90(10) . . . . no
P5 Fe1 P2 P1 37.48(10) . . . . no
C1 Fe1 C4 C3 -80.7(5) . . . . no
P5 Fe1 C2 C3 -168.0(4) . . . . no
C1 Fe1 C2 C3 119.5(6) . . . . no
C4 Fe1 P2 P1 -153.0(3) . . . . no
C5 Fe1 P2 P1 -164.5(5) . . . . no
P1 Fe1 P2 P3 -127.48(12) . . . . no
P4 Fe1 P2 P3 -37.58(8) . . . . no
P5 Fe1 P2 P3 -90.01(9) . . . . no
C1 Fe1 P2 P3 153.7(4) . . . . no
C2 Fe1 P2 P3 151.4(2) . . . . no
C3 Fe1 P2 P3 116.7(2) . . . . no
C4 Fe1 P2 P3 79.6(3) . . . . no
C5 Fe1 P2 P3 68.0(5) . . . . no
C5 Fe1 C3 C2 -79.5(4) . . . . no
P1 Fe1 C3 C4 -166.7(3) . . . . no
P2 Fe1 C3 C4 -115.8(4) . . . . no
P1 Fe1 P3 P2 39.42(9) . . . . no
P4 Fe1 P3 P2 130.11(10) . . . . no
P5 Fe1 P3 P2 92.49(9) . . . . no
C1 Fe1 P3 P2 -156.9(5) . . . . no
C2 Fe1 P3 P2 -70.7(5) . . . . no
C3 Fe1 P3 P2 -75.2(3) . . . . no
C4 Fe1 P3 P2 -110.7(3) . . . . no
C5 Fe1 P3 P2 -148.0(3) . . . . no
P1 Fe1 P3 P4 -90.69(9) . . . . no
P2 Fe1 P3 P4 -130.11(10) . . . . no
P5 Fe1 P3 P4 -37.62(8) . . . . no
C1 Fe1 P3 P4 73.0(5) . . . . no
C2 Fe1 P3 P4 159.2(4) . . . . no
C3 Fe1 P3 P4 154.7(2) . . . . no
C4 Fe1 P3 P4 119.2(3) . . . . no
P4 Fe1 C2 C3 136.9(4) . . . . no
C2 Fe1 P4 P5 70.6(4) . . . . no
C3 Fe1 P4 P5 167.0(4) . . . . no
C4 Fe1 C2 C3 37.9(5) . . . . no
C5 Fe1 C2 C3 82.3(5) . . . . no
P1 Fe1 C2 C1 125.4(4) . . . . no
P2 Fe1 C2 C1 178.3(3) . . . . no
C1 Fe1 P4 P3 -148.0(2) . . . . no
C2 Fe1 P4 P3 -159.8(4) . . . . no
P2 Fe1 C3 C2 126.4(4) . . . . no
P3 Fe1 C3 C2 176.8(4) . . . . no
P4 Fe1 C3 C2 -132.7(4) . . . . no
P1 Fe1 P4 P5 -38.92(7) . . . . no
P2 Fe1 P4 P5 -92.07(8) . . . . no
P3 Fe1 P4 P5 -129.61(9) . . . . no
C1 Fe1 P4 P5 82.4(2) . . . . no
P5 Fe1 C4 C3 -135.6(6) . . . . no
P3 Fe1 P5 P1 -90.31(8) . . . . no
C4 Fe1 P4 P5 156.6(2) . . . . no
C5 Fe1 P4 P5 119.1(2) . . . . no
P4 Fe1 C3 C4 -14.8(7) . . . . no
P5 Fe1 C3 C4 142.3(4) . . . . no
P3 Fe1 C2 C1 -126.0(5) . . . . no
P2 Fe1 P5 P1 -37.52(8) . . . . no
P4 Fe1 C4 C3 172.8(3) . . . . no
P4 Fe1 P5 P1 -128.20(9) . . . . no
C1 Fe1 P5 P1 118.4(3) . . . . no
C2 Fe1 P5 P1 81.3(2) . . . . no
P2 Fe1 C4 C3 71.2(4) . . . . no
P3 Fe1 C4 C3 122.8(4) . . . . no
P3 Fe1 C2 C3 -6.5(7) . . . . no
C2 Fe1 C3 C4 117.9(6) . . . . no
P1 Fe1 C3 C2 75.4(4) . . . . no
P4 Fe1 C2 C1 17.4(6) . . . . no
P3 Fe1 C3 C4 -65.4(4) . . . . no
C4 Fe1 C3 C2 -117.9(6) . . . . no
P5 Fe1 C3 C2 24.4(7) . . . . no
C1 Fe1 C3 C4 81.4(4) . . . . no
C1 Fe1 C3 C2 -36.4(4) . . . . no
P1 Fe1 C4 C3 25.0(6) . . . . no
C5 Fe1 C3 C4 38.4(4) . . . . no
P5 P1 P2 Fe1 -47.08(9) . . . . no
P2 P1 P5 P4 -0.06(16) . . . . no
P5 P1 P2 P3 0.29(14) . . . . no
Fe1 P1 P2 P3 47.37(9) . . . . no
P2 P1 P5 Fe1 47.01(8) . . . . no
Fe1 P1 P5 P4 -47.07(8) . . . . no
P1 P2 P3 Fe1 -46.92(8) . . . . no
P1 P2 P3 P4 -0.40(13) . . . . no
Fe1 P2 P3 P4 46.51(9) . . . . no
Fe1 P3 P4 P5 47.08(9) . . . . no
P2 P3 P4 P5 0.38(14) . . . . no
P2 P3 P4 Fe1 -46.70(9) . . . . no
P3 P4 P5 Fe1 -46.66(9) . . . . no
P3 P4 P5 P1 -0.19(13) . . . . no
Fe1 P4 P5 P1 46.47(9) . . . . no
C15 C10 C11 C12 -2.0(10) . . . . no
Hg1 C10 C15 F4 2.0(9) . . . . no
Hg1 C10 C15 C14 -178.6(6) . . . . no
C11 C10 C15 C14 1.6(10) . . . . no
C11 C10 C15 F4 -177.9(6) . . . . no
C15 C10 C11 Hg2 -177.0(5) . . . . no
Hg1 C10 C11 C12 178.1(5) . . . . no
Hg1 C10 C11 Hg2 3.1(8) . . . . no
Hg2 C11 C12 F1 -2.6(9) . . . . no
C10 C11 C12 F1 -177.8(6) . . . . no
C10 C11 C12 C13 1.7(11) . . . . no
Hg2 C11 C12 C13 176.9(6) . . . . no
F1 C12 C13 F2 -2.2(11) . . . . no
C11 C12 C13 C14 -0.8(12) . . . . no
C11 C12 C13 F2 178.3(7) . . . . no
F1 C12 C13 C14 178.7(7) . . . . no
C12 C13 C14 F3 178.8(7) . . . . no
C12 C13 C14 C15 0.3(12) . . . . no
F2 C13 C14 C15 -178.8(7) . . . . no
F2 C13 C14 F3 -0.3(11) . . . . no
C13 C14 C15 F4 178.7(7) . . . . no
C13 C14 C15 C10 -0.7(11) . . . . no
F3 C14 C15 F4 0.2(11) . . . . no
F3 C14 C15 C10 -179.2(7) . . . . no
Hg2 C16 C17 C18 -179.6(6) . . . . no
Hg2 C16 C21 C20 177.1(7) . . . . no
Hg2 C16 C21 F8 -1.1(10) . . . . no
C17 C16 C21 C20 -2.0(12) . . . . no
C21 C16 C17 C18 -0.5(11) . . . . no
Hg2 C16 C17 Hg3 2.1(8) . . . . no
C17 C16 C21 F8 179.8(6) . . . . no
C21 C16 C17 Hg3 -178.9(5) . . . . no
C16 C17 C18 C19 3.3(12) . . . . no
Hg3 C17 C18 F5 1.0(10) . . . . no
C16 C17 C18 F5 -177.4(7) . . . . no
Hg3 C17 C18 C19 -178.3(6) . . . . no
C17 C18 C19 C20 -3.8(13) . . . . no
F5 C18 C19 F6 -1.7(12) . . . . no
C17 C18 C19 F6 177.6(7) . . . . no
F5 C18 C19 C20 176.9(8) . . . . no
C18 C19 C20 F7 179.8(8) . . . . no
C18 C19 C20 C21 1.2(13) . . . . no
F6 C19 C20 C21 179.8(8) . . . . no
F6 C19 C20 F7 -1.7(13) . . . . no
F7 C20 C21 F8 1.3(12) . . . . no
C19 C20 C21 F8 179.9(8) . . . . no
F7 C20 C21 C16 -176.9(7) . . . . no
C19 C20 C21 C16 1.6(13) . . . . no
C27 C22 C23 C24 -1.6(11) . . . . no
Hg3 C22 C27 F12 0.6(10) . . . . no
Hg3 C22 C23 C24 175.5(6) . . . . no
C27 C22 C23 Hg1 176.5(6) . . . . no
C23 C22 C27 F12 177.9(7) . . . . no
C23 C22 C27 C26 0.8(12) . . . . no
Hg3 C22 C27 C26 -176.5(7) . . . . no
Hg3 C22 C23 Hg1 -6.4(9) . . . . no
Hg1 C23 C24 F9 0.3(10) . . . . no
C22 C23 C24 C25 2.5(12) . . . . no
C22 C23 C24 F9 178.4(7) . . . . no
Hg1 C23 C24 C25 -175.7(6) . . . . no
F9 C24 C25 C26 -178.5(7) . . . . no
C23 C24 C25 F10 176.7(7) . . . . no
C23 C24 C25 C26 -2.4(13) . . . . no
F9 C24 C25 F10 0.6(11) . . . . no
F10 C25 C26 C27 -177.6(8) . . . . no
C24 C25 C26 F11 -179.5(7) . . . . no
F10 C25 C26 F11 1.4(13) . . . . no
C24 C25 C26 C27 1.6(13) . . . . no
C25 C26 C27 C22 -0.8(13) . . . . no
F11 C26 C27 C22 -179.7(7) . . . . no
C25 C26 C27 F12 -178.0(8) . . . . no
F11 C26 C27 F12 3.2(12) . . . . no
C6 C1 C2 Fe1 -130.5(7) . . . . no
Fe1 C1 C6 C7 66.9(9) . . . . no
Fe1 C1 C6 C8 -59.0(11) . . . . no
C6 C1 C2 C3 170.2(6) . . . . no
C5 C1 C2 C3 -0.9(8) . . . . no
Fe1 C1 C2 C3 -59.3(5) . . . . no
C5 C1 C2 Fe1 58.5(5) . . . . no
C6 C1 C5 Fe1 130.1(7) . . . . no
C5 C1 C6 C9 89.9(9) . . . . no
C2 C1 C5 C4 1.4(8) . . . . no
Fe1 C1 C5 C4 60.1(5) . . . . no
C6 C1 C5 C4 -169.8(7) . . . . no
Fe1 C1 C6 C9 -176.0(7) . . . . no
C2 C1 C6 C8 37.4(10) . . . . no
C2 C1 C6 C9 -79.6(8) . . . . no
C5 C1 C6 C7 -27.2(9) . . . . no
C5 C1 C6 C8 -153.1(7) . . . . no
C2 C1 C5 Fe1 -58.7(5) . . . . no
C2 C1 C6 C7 163.3(7) . . . . no
C1 C2 C3 C4 -0.1(8) . . . . no
Fe1 C2 C3 C4 -61.2(5) . . . . no
C1 C2 C3 Fe1 61.1(5) . . . . no
C2 C3 C4 Fe1 61.4(5) . . . . no
C2 C3 C4 C5 1.0(8) . . . . no
Fe1 C3 C4 C5 -60.5(5) . . . . no
C3 C4 C5 Fe1 60.2(5) . . . . no
C3 C4 C5 C1 -1.5(8) . . . . no
Fe1 C4 C5 C1 -61.7(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
Hg1 P1 3.2379(16) . . no
Hg1 P3 3.4887(19) . 2_757 no
Hg2 P1 3.2341(17) . . no
Hg3 P1 3.373(2) . . no
Hg3 C10 3.430(6) . 2_667 no
Cl1 F7 3.374(7) . 2_666 no
Cl1 C20 3.452(11) . 2_666 no
Cl1 F4 3.342(4) . 1_554 no
Cl1 F2 3.300(5) . 2_766 no
Cl2 Cl2 3.667(7) . 2_766 no
Cl2 F8 3.346(6) . . no
Cl1 H4 2.9900 . 2_756 no
P1 C2 3.346(6) . . no
P1 Hg2 3.2341(17) . . no
P1 C3 3.658(7) . . no
P1 Hg1 3.2379(16) . . no
P1 P4 3.377(3) . . no
P1 P3 3.669(3) . 2_757 no
P1 P3 3.373(2) . . no
P1 Hg3 3.373(2) . . no
P2 C4 3.616(6) . . no
P2 P5 3.472(3) . . no
P2 C3 3.226(6) . . no
P2 P3 3.773(3) . 2_757 no
P2 P4 3.439(3) . . no
P2 F2 3.316(4) . 1_545 no
P2 P4 3.598(2) . 2_757 no
P3 F2 3.460(6) . 1_545 no
P3 C23 3.672(10) . 2_757 no
P3 C4 3.226(7) . . no
P3 C3 3.692(9) . . no
P3 P5 3.423(2) . . no
P3 P2 3.773(3) . 2_757 no
P3 P1 3.373(2) . . no
P3 Hg1 3.4886(19) . 2_757 no
P3 C5 3.667(6) . . no
P3 P1 3.669(3) . 2_757 no
P4 P2 3.439(3) . . no
P4 C25 3.547(9) . 2_757 no
P4 P1 3.377(3) . . no
P4 C23 3.543(8) . 2_757 no
P4 C5 3.325(8) . . no
P4 C24 3.369(8) . 2_757 no
P4 P2 3.598(2) . 2_757 no
P5 P3 3.423(2) . . no
P5 P2 3.472(3) . . no
P5 F3 3.286(5) . 2_767 no
P5 C8 3.614(7) . . no
P5 C1 3.428(7) . . no
P2 H3 3.1400 . . no
P3 H4 3.1700 . . no
P5 H8A 2.8200 . . no
P5 H7C 3.1100 . . no
F1 C27 3.287(9) . 2_667 no
F1 F2 2.700(8) . . no
F2 P2 3.316(4) . 1_565 no
F2 P3 3.460(6) . 1_565 no
F2 F1 2.700(8) . . no
F2 C3 3.226(7) . 1_565 no
F2 Cl1 3.300(5) . 2_766 no
F2 F3 2.707(6) . . no
F2 C4 3.183(9) . 1_565 no
F3 C15 3.145(9) . 2_767 no
F3 P5 3.286(5) . 2_767 no
F3 F2 2.707(6) . . no
F3 F4 2.704(6) . . no
F4 C14 3.271(10) . 2_767 no
F4 C18 3.284(8) . 2_667 no
F4 F3 2.704(6) . . no
F4 Cl1 3.342(4) . 1_556 no
F5 F12 2.959(7) . 2_657 no
F5 F11 3.090(6) . 2_657 no
F5 F6 2.693(6) . . no
F5 C27 3.097(8) . 2_657 no
F5 C26 3.175(9) . 2_657 no
F6 C7 3.187(13) . 1_455 no
F6 F11 3.071(7) . 2_657 no
F6 F7 2.720(7) . . no
F6 F5 2.693(6) . . no
F7 F6 2.720(7) . . no
F7 Cl1 3.374(7) . 2_666 no
F7 F8 2.681(8) . . no
F8 F7 2.681(8) . . no
F8 Cl2 3.346(6) . . no
F8 F9 2.972(6) . 2_667 no
F8 C28 3.330(10) . . no
F9 F10 2.694(6) . . no
F9 F8 2.972(6) . 2_667 no
F10 F9 2.694(6) . . no
F10 F11 2.711(8) . . no
F10 C28 3.363(10) . 2_667 no
F11 F12 2.686(6) . . no
F11 F10 2.711(8) . . no
F11 C18 3.188(8) . 2_657 no
F11 C9 3.180(9) . 1_456 no
F11 F6 3.071(7) . 2_657 no
F11 C19 3.179(9) . 2_657 no
F11 F5 3.090(6) . 2_657 no
F12 F11 2.686(6) . . no
F12 F5 2.959(7) . 2_657 no
F2 H4 2.6800 . 1_565 no
F2 H3 2.7700 . 1_565 no
F6 H7C 2.5300 . 1_455 no
F7 H5 2.8400 . 2_756 no
F7 H28A 2.8200 . 2_666 no
F8 H28B 2.7700 . . no
F8 H8B 2.6400 . . no
F10 H7A 2.8500 . 1_456 no
F10 H28A 2.4800 . 2_667 no
F11 H9A 2.5700 . 1_456 no
F11 H3 2.7600 . 2_657 no
C1 C4 2.306(9) . . no
C1 P5 3.428(7) . . no
C1 C3 2.294(12) . . no
C2 C6 2.614(12) . . no
C2 P1 3.346(6) . . no
C2 C5 2.272(12) . . no
C2 C4 2.279(10) . . no
C2 C9 3.411(11) . 2_756 no
C3 C1 2.294(12) . . no
C3 F2 3.226(7) . 1_545 no
C3 P3 3.692(9) . . no
C3 C5 2.290(14) . . no
C3 P1 3.658(7) . . no
C3 P2 3.226(6) . . no
C3 C9 3.397(11) . 2_756 no
C4 C1 2.306(9) . . no
C4 F2 3.183(9) . 1_545 no
C4 C2 2.279(10) . . no
C4 P2 3.616(6) . . no
C4 P3 3.226(7) . . no
C5 C2 2.272(12) . . no
C5 P4 3.325(8) . . no
C5 C6 2.615(9) . . no
C5 P3 3.667(6) . . no
C5 C3 2.290(14) . . no
C7 F6 3.187(13) . 1_655 no
C8 P5 3.614(7) . . no
C9 C2 3.411(11) . 2_756 no
C9 C3 3.397(11) . 2_756 no
C9 F11 3.180(9) . 1_654 no
C10 Hg3 3.430(6) . 2_667 no
C11 C22 3.537(9) . 2_667 no
C12 C22 3.409(12) . 2_667 no
C12 C27 3.472(11) . 2_667 no
C14 F4 3.271(10) . 2_767 no
C14 C15 3.552(13) . 2_767 no
C15 C17 3.524(11) . 2_667 no
C15 C14 3.552(13) . 2_767 no
C15 F3 3.145(9) . 2_767 no
C17 C15 3.524(11) . 2_667 no
C18 F11 3.188(8) . 2_657 no
C18 F4 3.284(8) . 2_667 no
C19 F11 3.179(9) . 2_657 no
C20 Cl1 3.452(11) . 2_666 no
C22 C12 3.409(12) . 2_667 no
C22 C11 3.537(9) . 2_667 no
C23 P3 3.672(10) . 2_757 no
C23 P4 3.543(8) . 2_757 no
C24 P4 3.369(8) . 2_757 no
C25 P4 3.547(9) . 2_757 no
C26 F5 3.175(9) . 2_657 no
C27 F5 3.097(8) . 2_657 no
C27 F1 3.287(9) . 2_667 no
C27 C12 3.472(11) . 2_667 no
C28 F10 3.363(10) . 2_667 no
C28 F8 3.330(10) . . no
C1 H5 2.1100 . . no
C1 H2 2.0800 . . no
C2 H9B 2.9700 . . no
C2 H8B 2.7300 . . no
C2 H3 2.1100 . . no
C2 H9B 3.0200 . 2_756 no
C2 H9C 3.0900 . 2_756 no
C3 H4 2.0900 . . no
C3 H2 2.1000 . . no
C3 H9B 3.0800 . 2_756 no
C4 H3 2.0900 . . no
C4 H5 2.1200 . . no
C5 H7B 2.7900 . . no
C5 H7C 3.0200 . . no
C5 H4 2.1200 . . no
C7 H5 2.7900 . . no
C8 H2 2.8900 . . no
C16 H2 2.8100 . . no
C21 H2 3.0000 . . no
H2 C21 3.0000 . . no
H2 H8B 2.3000 . . no
H2 C16 2.8100 . . no
H2 C8 2.8900 . . no
H3 F2 2.7700 . 1_545 no
H3 F11 2.7600 . 2_657 no
H4 F2 2.6800 . 1_545 no
H4 Cl1 2.9900 . 2_756 no
H5 C7 2.7900 . . no
H5 H7B 2.3600 . . no
H5 F7 2.8400 . 2_756 no
H7A F10 2.8500 . 1_654 no
H7A H8C 2.4800 . . no
H7A H9A 2.5300 . . no
H7B H9C 2.3900 . . no
H7B H5 2.3600 . . no
H7B C5 2.7900 . . no
H7C F6 2.5300 . 1_655 no
H7C C5 3.0200 . . no
H7C P5 3.1100 . . no
H7C H8A 2.5800 . . no
H8A H7C 2.5800 . . no
H8A P5 2.8200 . . no
H8B C2 2.7300 . . no
H8B H2 2.3000 . . no
H8B H9B 2.5100 . . no
H8B F8 2.6400 . . no
H8C H9A 2.4100 . . no
H8C H7A 2.4800 . . no
H9A F11 2.5700 . 1_654 no
H9A H8C 2.4100 . . no
H9A H7A 2.5300 . . no
H9B H8B 2.5100 . . no
H9B C2 3.0200 . 2_756 no
H9B C2 2.9700 . . no
H9B C3 3.0800 . 2_756 no
H9C C2 3.0900 . 2_756 no
H9C H7B 2.3900 . . no
H28A F7 2.8200 . 2_666 no
H28A F10 2.4800 . 2_667 no
H28B F8 2.7700 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C7 H7C F6 0.9600 2.5300 3.187(13) 125.00 1_655 yes
C8 H8A P5 0.9600 2.8200 3.614(7) 140.00 . yes
C28 H28A F10 0.9700 2.4800 3.363(10) 151.00 2_667 yes


#===END
_database_code_depnum_ccdc_archive 'CCDC 1012624'
