#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4312866
loop_
_publ_author_name
'Hong-Cai Zhou'
'R. H. Holm'
_publ_section_title
;
 Synthesis and Reactions of Cubane-Type Iron-Sulfur-Phosphine Clusters,
 Including Soluble Clusters of Nuclearities 8 and 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11
_journal_page_last               21
_journal_paper_doi               10.1021/ic020464t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Fe16 S16 (PCy3)8'
_chemical_formula_sum            'C156 H292 Fe16 O3 P8 S16'
_chemical_formula_weight         3870.22
_chemical_name_systematic
;
octakis(bis(μ3-sulfido)tricyclohexylphosphine-di-iron) ether 
tetrahydrofuran solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.095(2)
_cell_length_b                   20.3615(14)
_cell_length_c                   34.992(3)
_cell_measurement_reflns_used    5595
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.27
_cell_volume                     20006(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42668
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             8176
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         13082
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+39.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                9401
_reflns_number_total             13082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020464t_5.cif
_cod_data_source_block           compd11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        20006(2)
_cod_database_code               4312866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44890(4) 1.42551(5) 0.16022(3) 0.0387(3) Uani 1 1 d . . .
Fe2 Fe 0.46285(3) 1.29623(4) 0.16536(3) 0.0302(2) Uani 1 1 d . . .
Fe3 Fe 0.52023(3) 1.36631(4) 0.22070(3) 0.0317(2) Uani 1 1 d . . .
Fe4 Fe 0.52276(3) 1.37615(5) 0.14567(3) 0.0347(3) Uani 1 1 d . . .
Fe5 Fe 0.52151(3) 1.05425(4) 0.17361(3) 0.0316(2) Uani 1 1 d . . .
Fe6 Fe 0.51152(3) 1.18070(4) 0.17488(3) 0.0289(2) Uani 1 1 d . . .
Fe7 Fe 0.46746(3) 1.11096(4) 0.20934(3) 0.0289(2) Uani 1 1 d . . .
Fe8 Fe 0.43800(3) 1.10218(5) 0.12422(3) 0.0337(3) Uani 1 1 d . . .
S1 S 0.44553(6) 1.35924(8) 0.10655(5) 0.0387(4) Uani 1 1 d . . .
S2 S 0.43757(6) 1.35759(8) 0.21056(5) 0.0352(4) Uani 1 1 d . . .
S3 S 0.54733(6) 1.28259(8) 0.18819(5) 0.0325(4) Uani 1 1 d . . .
S4 S 0.52476(7) 1.46299(8) 0.18706(5) 0.0405(4) Uani 1 1 d . . .
S5 S 0.50875(6) 1.12090(8) 0.11756(5) 0.0357(4) Uani 1 1 d . . .
S6 S 0.55247(6) 1.11802(8) 0.23367(5) 0.0314(4) Uani 1 1 d . . .
S7 S 0.42903(6) 1.19405(8) 0.16275(5) 0.0326(4) Uani 1 1 d . . .
S8 S 0.44781(6) 1.01736(8) 0.16813(5) 0.0360(4) Uani 1 1 d . . .
P1 P 0.37698(7) 1.48727(9) 0.13950(6) 0.0422(5) Uani 1 1 d . . .
C101 C 0.3267(3) 1.4323(4) 0.1369(2) 0.0496(19) Uani 1 1 d . . .
H10A H 0.3363 1.4122 0.1644 0.060 Uiso 1 1 calc R . .
C102 C 0.2786(3) 1.4614(5) 0.1295(3) 0.073(3) Uani 1 1 d . . .
H10B H 0.2654 1.4787 0.1016 0.088 Uiso 1 1 calc R . .
H10C H 0.2817 1.4979 0.1485 0.088 Uiso 1 1 calc R . .
C103 C 0.2449(3) 1.4104(5) 0.1354(4) 0.092(3) Uani 1 1 d . . .
H10D H 0.2132 1.4300 0.1289 0.111 Uiso 1 1 calc R . .
H10E H 0.2563 1.3966 0.1642 0.111 Uiso 1 1 calc R . .
C104 C 0.2411(3) 1.3505(5) 0.1083(3) 0.084(3) Uani 1 1 d . . .
H10F H 0.2213 1.3173 0.1146 0.101 Uiso 1 1 calc R . .
H10G H 0.2253 1.3634 0.0795 0.101 Uiso 1 1 calc R . .
C105 C 0.2867(3) 1.3221(5) 0.1134(4) 0.091(3) Uani 1 1 d . . .
H10H H 0.2825 1.2869 0.0933 0.110 Uiso 1 1 calc R . .
H10I H 0.3005 1.3028 0.1408 0.110 Uiso 1 1 calc R . .
C106 C 0.3216(3) 1.3746(4) 0.1078(3) 0.073(3) Uani 1 1 d . . .
H10J H 0.3529 1.3545 0.1132 0.088 Uiso 1 1 calc R . .
H10K H 0.3096 1.3904 0.0795 0.088 Uiso 1 1 calc R . .
C107 C 0.3754(3) 1.5541(4) 0.1744(2) 0.053(2) Uani 1 1 d . . .
H10L H 0.3450 1.5782 0.1621 0.064 Uiso 1 1 calc R . .
C108 C 0.4165(4) 1.6019(5) 0.1800(3) 0.092(3) Uani 1 1 d . . .
H10M H 0.4468 1.5780 0.1900 0.110 Uiso 1 1 calc R . .
H10N H 0.4131 1.6216 0.1535 0.110 Uiso 1 1 calc R . .
C109 C 0.4170(5) 1.6562(5) 0.2104(4) 0.114(4) Uani 1 1 d . . .
H10O H 0.4450 1.6843 0.2150 0.136 Uiso 1 1 calc R . .
H10P H 0.3885 1.6835 0.1986 0.136 Uiso 1 1 calc R . .
C110 C 0.4184(4) 1.6286(5) 0.2508(3) 0.092(3) Uani 1 1 d . . .
H11A H 0.4168 1.6647 0.2687 0.111 Uiso 1 1 calc R . .
H11B H 0.4487 1.6055 0.2640 0.111 Uiso 1 1 calc R . .
C111 C 0.3777(4) 1.5816(5) 0.2455(3) 0.080(3) Uani 1 1 d . . .
H11C H 0.3474 1.6054 0.2349 0.096 Uiso 1 1 calc R . .
H11D H 0.3808 1.5625 0.2720 0.096 Uiso 1 1 calc R . .
C112 C 0.3782(3) 1.5274(4) 0.2157(2) 0.062(2) Uani 1 1 d . . .
H11E H 0.4076 1.5018 0.2276 0.075 Uiso 1 1 calc R . .
H11F H 0.3512 1.4979 0.2119 0.075 Uiso 1 1 calc R . .
C113 C 0.3619(3) 1.5210(4) 0.0870(2) 0.059(2) Uani 1 1 d . . .
H11G H 0.3483 1.4839 0.0680 0.071 Uiso 1 1 calc R . .
C114 C 0.4055(4) 1.5427(6) 0.0788(3) 0.092(3) Uani 1 1 d . . .
H11H H 0.4292 1.5074 0.0864 0.111 Uiso 1 1 calc R . .
H11I H 0.4195 1.5810 0.0959 0.111 Uiso 1 1 calc R . .
C115 C 0.3934(4) 1.5605(6) 0.0334(3) 0.110(4) Uani 1 1 d . . .
H11J H 0.4220 1.5773 0.0295 0.132 Uiso 1 1 calc R . .
H11K H 0.3831 1.5209 0.0166 0.132 Uiso 1 1 calc R . .
C116 C 0.3557(5) 1.6101(7) 0.0198(3) 0.118(5) Uani 1 1 d . . .
H11L H 0.3472 1.6176 -0.0096 0.142 Uiso 1 1 calc R . .
H11M H 0.3679 1.6516 0.0339 0.142 Uiso 1 1 calc R . .
C117 C 0.3106(5) 1.5905(8) 0.0281(4) 0.143(6) Uani 1 1 d . . .
H11N H 0.2960 1.5517 0.0119 0.171 Uiso 1 1 calc R . .
H11O H 0.2874 1.6265 0.0203 0.171 Uiso 1 1 calc R . .
C118 C 0.3248(4) 1.5755(6) 0.0740(3) 0.098(4) Uani 1 1 d . . .
H11P H 0.3378 1.6153 0.0899 0.118 Uiso 1 1 calc R . .
H11Q H 0.2965 1.5622 0.0797 0.118 Uiso 1 1 calc R . .
P2 P 0.58406(6) 1.38724(8) 0.11854(5) 0.0345(4) Uani 1 1 d . . .
C201 C 0.5802(3) 1.3279(3) 0.07758(19) 0.0395(17) Uani 1 1 d . . .
H20A H 0.6080 1.3350 0.0693 0.047 Uiso 1 1 calc R . .
C202 C 0.5829(3) 1.2577(3) 0.0937(2) 0.0430(18) Uani 1 1 d . . .
H20B H 0.6127 1.2522 0.1171 0.052 Uiso 1 1 calc R . .
H20C H 0.5565 1.2504 0.1033 0.052 Uiso 1 1 calc R . .
C203 C 0.5807(3) 1.2070(4) 0.0617(2) 0.059(2) Uani 1 1 d . . .
H20D H 0.6088 1.2113 0.0539 0.070 Uiso 1 1 calc R . .
H20E H 0.5810 1.1630 0.0730 0.070 Uiso 1 1 calc R . .
C204 C 0.5364(3) 1.2156(4) 0.0244(3) 0.064(2) Uani 1 1 d . . .
H20F H 0.5084 1.2061 0.0315 0.077 Uiso 1 1 calc R . .
H20G H 0.5368 1.1843 0.0032 0.077 Uiso 1 1 calc R . .
C205 C 0.5327(3) 1.2859(4) 0.0074(2) 0.064(2) Uani 1 1 d . . .
H20H H 0.5587 1.2935 -0.0027 0.076 Uiso 1 1 calc R . .
H20I H 0.5025 1.2908 -0.0158 0.076 Uiso 1 1 calc R . .
C206 C 0.5351(3) 1.3361(4) 0.0396(2) 0.050(2) Uani 1 1 d . . .
H20J H 0.5071 1.3317 0.0475 0.061 Uiso 1 1 calc R . .
H20K H 0.5346 1.3803 0.0283 0.061 Uiso 1 1 calc R . .
C207 C 0.6423(2) 1.3698(3) 0.1597(2) 0.0428(18) Uani 1 1 d . . .
H20L H 0.6381 1.3271 0.1715 0.051 Uiso 1 1 calc R . .
C208 C 0.6537(3) 1.4186(5) 0.1946(2) 0.068(2) Uani 1 1 d . . .
H20M H 0.6262 1.4230 0.2032 0.081 Uiso 1 1 calc R . .
H20N H 0.6603 1.4617 0.1854 0.081 Uiso 1 1 calc R . .
C209 C 0.6970(4) 1.3954(5) 0.2308(3) 0.080(3) Uani 1 1 d . . .
H20O H 0.7049 1.4284 0.2526 0.096 Uiso 1 1 calc R . .
H20P H 0.6889 1.3545 0.2416 0.096 Uiso 1 1 calc R . .
C210 C 0.7400(3) 1.3838(5) 0.2191(3) 0.085(3) Uani 1 1 d . . .
H21A H 0.7507 1.4256 0.2116 0.102 Uiso 1 1 calc R . .
H21B H 0.7660 1.3658 0.2427 0.102 Uiso 1 1 calc R . .
C211 C 0.7285(3) 1.3371(5) 0.1839(3) 0.082(3) Uani 1 1 d . . .
H21C H 0.7211 1.2939 0.1925 0.099 Uiso 1 1 calc R . .
H21D H 0.7564 1.3322 0.1760 0.099 Uiso 1 1 calc R . .
C212 C 0.6861(3) 1.3607(5) 0.1469(3) 0.068(3) Uani 1 1 d . . .
H21E H 0.6788 1.3283 0.1247 0.081 Uiso 1 1 calc R . .
H21F H 0.6939 1.4024 0.1369 0.081 Uiso 1 1 calc R . .
C213 C 0.5881(3) 1.4710(4) 0.0995(2) 0.051(2) Uani 1 1 d . . .
H21G H 0.6046 1.4977 0.1241 0.061 Uiso 1 1 calc R . .
C214 C 0.5392(3) 1.5017(4) 0.0797(3) 0.064(2) Uani 1 1 d . . .
H21H H 0.5221 1.4994 0.0988 0.077 Uiso 1 1 calc R . .
H21I H 0.5210 1.4769 0.0551 0.077 Uiso 1 1 calc R . .
C215 C 0.5432(4) 1.5736(5) 0.0683(4) 0.099(4) Uani 1 1 d . . .
H21J H 0.5112 1.5911 0.0536 0.118 Uiso 1 1 calc R . .
H21K H 0.5576 1.5994 0.0933 0.118 Uiso 1 1 calc R . .
C216 C 0.5724(4) 1.5805(6) 0.0420(4) 0.118(5) Uani 1 1 d . . .
H21L H 0.5757 1.6271 0.0367 0.142 Uiso 1 1 calc R . .
H21M H 0.5561 1.5587 0.0157 0.142 Uiso 1 1 calc R . .
C217 C 0.6211(4) 1.5507(5) 0.0622(4) 0.098(4) Uani 1 1 d . . .
H21N H 0.6385 1.5749 0.0873 0.118 Uiso 1 1 calc R . .
H21O H 0.6390 1.5543 0.0437 0.118 Uiso 1 1 calc R . .
C218 C 0.6171(3) 1.4783(4) 0.0725(3) 0.071(3) Uani 1 1 d . . .
H21P H 0.6020 1.4534 0.0471 0.085 Uiso 1 1 calc R . .
H21Q H 0.6490 1.4602 0.0865 0.085 Uiso 1 1 calc R . .
P3 P 0.59107(6) 0.98856(8) 0.18239(5) 0.0344(4) Uani 1 1 d . . .
C301 C 0.6448(2) 1.0418(3) 0.1958(2) 0.0409(17) Uani 1 1 d . . .
H30A H 0.6475 1.0643 0.2216 0.049 Uiso 1 1 calc R . .
C302 C 0.6916(3) 1.0077(4) 0.2039(3) 0.068(2) Uani 1 1 d . . .
H30B H 0.6912 0.9854 0.1790 0.082 Uiso 1 1 calc R . .
H30C H 0.6963 0.9744 0.2253 0.082 Uiso 1 1 calc R . .
C303 C 0.7332(3) 1.0574(5) 0.2179(4) 0.092(3) Uani 1 1 d . . .
H30D H 0.7347 1.0780 0.2436 0.110 Uiso 1 1 calc R . .
H30E H 0.7633 1.0343 0.2228 0.110 Uiso 1 1 calc R . .
C304 C 0.7267(3) 1.1092(5) 0.1861(4) 0.088(3) Uani 1 1 d . . .
H30F H 0.7527 1.1411 0.1959 0.106 Uiso 1 1 calc R . .
H30G H 0.7279 1.0890 0.1610 0.106 Uiso 1 1 calc R . .
C305 C 0.6804(3) 1.1432(4) 0.1769(3) 0.075(3) Uani 1 1 d . . .
H30H H 0.6762 1.1753 0.1551 0.090 Uiso 1 1 calc R . .
H30I H 0.6808 1.1672 0.2014 0.090 Uiso 1 1 calc R . .
C306 C 0.6385(3) 1.0961(4) 0.1639(3) 0.059(2) Uani 1 1 d . . .
H30J H 0.6354 1.0763 0.1375 0.070 Uiso 1 1 calc R . .
H30K H 0.6091 1.1205 0.1602 0.070 Uiso 1 1 calc R . .
C307 C 0.5875(2) 0.9445(3) 0.1346(2) 0.0432(18) Uani 1 1 d . . .
H30L H 0.6006 0.9748 0.1193 0.052 Uiso 1 1 calc R . .
C308 C 0.5358(3) 0.9326(4) 0.1077(2) 0.057(2) Uani 1 1 d . . .
H30M H 0.5183 0.9742 0.1031 0.068 Uiso 1 1 calc R . .
H30N H 0.5212 0.9026 0.1216 0.068 Uiso 1 1 calc R . .
C309 C 0.5323(3) 0.9027(5) 0.0659(3) 0.075(3) Uani 1 1 d . . .
H30O H 0.4989 0.8936 0.0495 0.090 Uiso 1 1 calc R . .
H30P H 0.5442 0.9345 0.0508 0.090 Uiso 1 1 calc R . .
C310 C 0.5607(3) 0.8399(5) 0.0714(3) 0.077(3) Uani 1 1 d . . .
H31A H 0.5595 0.8239 0.0447 0.092 Uiso 1 1 calc R . .
H31B H 0.5467 0.8063 0.0836 0.092 Uiso 1 1 calc R . .
C311 C 0.6119(3) 0.8512(5) 0.0987(3) 0.069(3) Uani 1 1 d . . .
H31C H 0.6269 0.8809 0.0848 0.082 Uiso 1 1 calc R . .
H31D H 0.6291 0.8094 0.1032 0.082 Uiso 1 1 calc R . .
C312 C 0.6162(3) 0.8810(3) 0.1402(2) 0.0475(19) Uani 1 1 d . . .
H31E H 0.6047 0.8493 0.1556 0.057 Uiso 1 1 calc R . .
H31F H 0.6498 0.8902 0.1562 0.057 Uiso 1 1 calc R . .
C313 C 0.6045(3) 0.9251(3) 0.2227(2) 0.0417(18) Uani 1 1 d . . .
H31G H 0.6304 0.8968 0.2208 0.050 Uiso 1 1 calc R . .
C314 C 0.5603(3) 0.8825(4) 0.2157(2) 0.057(2) Uani 1 1 d . . .
H31H H 0.5343 0.9102 0.2170 0.068 Uiso 1 1 calc R . .
H31I H 0.5503 0.8631 0.1882 0.068 Uiso 1 1 calc R . .
C315 C 0.5699(4) 0.8280(4) 0.2473(3) 0.071(3) Uani 1 1 d . . .
H31J H 0.5942 0.7982 0.2446 0.086 Uiso 1 1 calc R . .
H31K H 0.5407 0.8026 0.2424 0.086 Uiso 1 1 calc R . .
C316 C 0.5871(4) 0.8562(4) 0.2909(3) 0.074(3) Uani 1 1 d . . .
H31L H 0.5616 0.8821 0.2947 0.089 Uiso 1 1 calc R . .
H31M H 0.5953 0.8202 0.3109 0.089 Uiso 1 1 calc R . .
C317 C 0.6305(4) 0.8994(4) 0.2980(3) 0.073(3) Uani 1 1 d . . .
H31N H 0.6570 0.8723 0.2970 0.088 Uiso 1 1 calc R . .
H31O H 0.6401 0.9189 0.3254 0.088 Uiso 1 1 calc R . .
C318 C 0.6206(3) 0.9545(3) 0.2658(2) 0.049(2) Uani 1 1 d . . .
H31P H 0.5957 0.9837 0.2681 0.059 Uiso 1 1 calc R . .
H31Q H 0.6495 0.9806 0.2709 0.059 Uiso 1 1 calc R . .
P4 P 0.36819(7) 1.09457(9) 0.06567(5) 0.0368(4) Uani 1 1 d . A .
C402 C 0.3239(5) 1.2181(6) 0.0405(4) 0.066(4) Uiso 0.688(17) 1 d PD A 1
C404 C 0.3558(4) 1.3046(6) 0.0042(4) 0.052(3) Uiso 0.688(17) 1 d PD A 1
C2' C 0.3118(10) 1.1872(13) 0.0059(9) 0.066(4) Uiso 0.31 1 d PD A 2
C4' C 0.3520(9) 1.2762(12) -0.0227(8) 0.052(3) Uiso 0.31 1 d PD A 2
C401 C 0.3552(3) 1.1689(4) 0.0334(3) 0.057(2) Uani 1 1 d . . .
C403 C 0.3094(4) 1.2684(5) 0.0010(4) 0.123(5) Uani 1 1 d . . .
C405 C 0.3922(4) 1.2588(5) 0.0033(3) 0.092(4) Uani 1 1 d . . .
C406 C 0.4001(3) 1.1988(4) 0.0300(3) 0.067(2) Uani 1 1 d . A .
H40B H 0.4219 1.2103 0.0576 0.080 Uiso 1 1 calc R . .
H40C H 0.4159 1.1653 0.0192 0.080 Uiso 1 1 calc R . .
C407 C 0.3135(3) 1.0779(3) 0.0771(2) 0.0453(18) Uani 1 1 d . . .
H40D H 0.2856 1.0851 0.0517 0.054 Uiso 1 1 calc R A .
C408 C 0.3118(3) 1.0069(4) 0.0909(3) 0.078(3) Uani 1 1 d . A .
H40E H 0.3132 0.9769 0.0695 0.093 Uiso 1 1 calc R . .
H40F H 0.3397 0.9984 0.1157 0.093 Uiso 1 1 calc R . .
C409 C 0.2664(4) 0.9931(6) 0.0999(4) 0.102(4) Uani 1 1 d . . .
H40G H 0.2677 0.9484 0.1106 0.122 Uiso 1 1 calc R A .
H40H H 0.2387 0.9960 0.0743 0.122 Uiso 1 1 calc R . .
C410 C 0.2606(4) 1.0421(6) 0.1310(3) 0.099(4) Uani 1 1 d . A .
H41A H 0.2299 1.0349 0.1342 0.119 Uiso 1 1 calc R . .
H41B H 0.2859 1.0353 0.1576 0.119 Uiso 1 1 calc R . .
C411 C 0.2629(4) 1.1107(6) 0.1168(4) 0.095(4) Uani 1 1 d . . .
H41C H 0.2604 1.1416 0.1374 0.114 Uiso 1 1 calc R A .
H41D H 0.2358 1.1185 0.0913 0.114 Uiso 1 1 calc R . .
C412 C 0.3087(3) 1.1227(5) 0.1097(3) 0.074(3) Uani 1 1 d . A .
H41E H 0.3356 1.1156 0.1354 0.089 Uiso 1 1 calc R . .
H41F H 0.3096 1.1685 0.1014 0.089 Uiso 1 1 calc R . .
C413 C 0.3681(3) 1.0272(4) 0.0305(2) 0.051(2) Uani 1 1 d . . .
H41G H 0.3718 0.9869 0.0471 0.061 Uiso 1 1 calc R A .
C414 C 0.4107(3) 1.0265(5) 0.0167(3) 0.080(3) Uani 1 1 d . A .
H41H H 0.4402 1.0295 0.0407 0.096 Uiso 1 1 calc R . .
H41I H 0.4092 1.0648 -0.0007 0.096 Uiso 1 1 calc R . .
C415 C 0.4115(4) 0.9621(5) -0.0077(3) 0.089(3) Uani 1 1 d . . .
H41J H 0.4381 0.9640 -0.0175 0.107 Uiso 1 1 calc R A .
H41K H 0.4164 0.9241 0.0105 0.107 Uiso 1 1 calc R . .
C416 C 0.3654(4) 0.9539(5) -0.0438(3) 0.095(4) Uani 1 1 d . A .
H41L H 0.3623 0.9894 -0.0634 0.114 Uiso 1 1 calc R . .
H41M H 0.3661 0.9122 -0.0575 0.114 Uiso 1 1 calc R . .
C417 C 0.3230(4) 0.9547(5) -0.0309(3) 0.091(3) Uani 1 1 d . . .
H41N H 0.3238 0.9157 -0.0143 0.109 Uiso 1 1 calc R A .
H41O H 0.2939 0.9526 -0.0553 0.109 Uiso 1 1 calc R . .
C418 C 0.3216(3) 1.0166(4) -0.0061(3) 0.074(3) Uani 1 1 d . A .
H41P H 0.3156 1.0550 -0.0242 0.089 Uiso 1 1 calc R . .
H41Q H 0.2952 1.0129 0.0038 0.089 Uiso 1 1 calc R . .
O11S O 0.2684(13) 0.7876(16) -0.0902(11) 0.246(13) Uiso 0.50 1 d P . .
C11S C 0.2383(18) 0.714(2) -0.0651(15) 0.212(18) Uiso 0.50 1 d P . .
C12S C 0.2073(15) 0.725(2) -0.1024(13) 0.179(14) Uiso 0.50 1 d P . .
C13S C 0.2260(15) 0.7767(19) -0.1177(11) 0.172(13) Uiso 0.50 1 d P . .
C14S C 0.2796(13) 0.7538(18) -0.0519(11) 0.160(12) Uiso 0.50 1 d P . .
O1S O 0.5385(9) 1.7710(11) 0.3840(7) 0.163(8) Uiso 0.50 1 d PD B 1
C1S C 0.4836(11) 1.6995(13) 0.3550(9) 0.125(9) Uiso 0.50 1 d PD B 1
C2S C 0.5156(12) 1.7129(16) 0.3760(10) 0.166(13) Uiso 0.50 1 d PD B 1
C3S C 0.5782(11) 1.7829(15) 0.4024(11) 0.180(14) Uiso 0.50 1 d PD B 1
C4S C 0.5977(10) 1.8494(14) 0.4084(9) 0.140(10) Uiso 0.50 1 d PD B 1
O21S O 0.7491(6) 1.2031(8) 0.2970(5) 0.121(5) Uiso 0.50 1 d PD C 2
C21S C 0.8232(13) 1.187(2) 0.3165(14) 0.23(2) Uiso 0.50 1 d PD C 2
C22S C 0.7952(9) 1.2193(12) 0.3017(8) 0.112(8) Uiso 0.50 1 d PD C 2
C23S C 0.7149(7) 1.2330(9) 0.2855(6) 0.077(5) Uiso 0.50 1 d PD C 2
C24S C 0.6647(6) 1.2183(8) 0.2806(5) 0.055(4) Uiso 0.50 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Fe1 S1 106.24(8) . . ?
S4 Fe1 S2 106.43(7) . . ?
S1 Fe1 S2 106.97(7) . . ?
S4 Fe1 P1 128.22(8) . . ?
S1 Fe1 P1 107.16(7) . . ?
S2 Fe1 P1 100.21(7) . . ?
S4 Fe1 Fe4 54.39(5) . . ?
S1 Fe1 Fe4 53.87(5) . . ?
S2 Fe1 Fe4 106.13(6) . . ?
P1 Fe1 Fe4 151.12(7) . . ?
S4 Fe1 Fe2 101.20(6) . . ?
S1 Fe1 Fe2 55.30(5) . . ?
S2 Fe1 Fe2 55.35(5) . . ?
P1 Fe1 Fe2 130.34(7) . . ?
Fe4 Fe1 Fe2 60.99(3) . . ?
S4 Fe1 Fe3 54.99(5) . . ?
S1 Fe1 Fe3 99.70(6) . . ?
S2 Fe1 Fe3 55.95(5) . . ?
P1 Fe1 Fe3 148.80(6) . . ?
Fe4 Fe1 Fe3 59.69(3) . . ?
Fe2 Fe1 Fe3 56.16(3) . . ?
S7 Fe2 S1 120.62(7) . . ?
S7 Fe2 S2 105.17(7) . . ?
S1 Fe2 S2 106.23(7) . . ?
S7 Fe2 S3 108.05(7) . . ?
S1 Fe2 S3 103.49(7) . . ?
S2 Fe2 S3 113.60(7) . . ?
S7 Fe2 Fe3 135.41(6) . . ?
S1 Fe2 Fe3 103.97(6) . . ?
S2 Fe2 Fe3 58.66(5) . . ?
S3 Fe2 Fe3 57.13(5) . . ?
S7 Fe2 Fe1 146.50(6) . . ?
S1 Fe2 Fe1 54.08(5) . . ?
S2 Fe2 Fe1 55.77(5) . . ?
S3 Fe2 Fe1 105.10(5) . . ?
Fe3 Fe2 Fe1 62.62(4) . . ?
S7 Fe2 Fe4 149.51(6) . . ?
S1 Fe2 Fe4 52.91(5) . . ?
S2 Fe2 Fe4 105.06(6) . . ?
S3 Fe2 Fe4 55.04(5) . . ?
Fe3 Fe2 Fe4 61.23(3) . . ?
Fe1 Fe2 Fe4 59.30(3) . . ?
S7 Fe2 Fe6 55.67(5) . . ?
S1 Fe2 Fe6 121.66(6) . . ?
S2 Fe2 Fe6 131.83(6) . . ?
S3 Fe2 Fe6 53.08(5) . . ?
Fe3 Fe2 Fe6 101.83(4) . . ?
Fe1 Fe2 Fe6 157.83(5) . . ?
Fe4 Fe2 Fe6 99.94(4) . . ?
S2 Fe3 S4 119.15(7) 2_655 . ?
S2 Fe3 S3 107.11(7) 2_655 . ?
S4 Fe3 S3 105.99(7) . . ?
S2 Fe3 S2 107.74(6) 2_655 . ?
S4 Fe3 S2 103.62(7) . . ?
S3 Fe3 S2 113.45(7) . . ?
S2 Fe3 Fe2 136.98(6) 2_655 . ?
S4 Fe3 Fe2 103.84(6) . . ?
S3 Fe3 Fe2 58.63(5) . . ?
S2 Fe3 Fe2 57.01(5) . . ?
S2 Fe3 Fe4 147.25(6) 2_655 . ?
S4 Fe3 Fe4 53.74(5) . . ?
S3 Fe3 Fe4 55.91(5) . . ?
S2 Fe3 Fe4 104.89(5) . . ?
Fe2 Fe3 Fe4 62.61(4) . . ?
S2 Fe3 Fe1 147.57(6) 2_655 . ?
S4 Fe3 Fe1 53.03(5) . . ?
S3 Fe3 Fe1 105.14(5) . . ?
S2 Fe3 Fe1 54.87(5) . . ?
Fe2 Fe3 Fe1 61.22(4) . . ?
Fe4 Fe3 Fe1 59.30(3) . . ?
S2 Fe3 Fe3 55.96(5) 2_655 2_655 ?
S4 Fe3 Fe3 120.20(5) . 2_655 ?
S3 Fe3 Fe3 133.45(4) . 2_655 ?
S2 Fe3 Fe3 52.48(5) . 2_655 ?
Fe2 Fe3 Fe3 102.07(5) . 2_655 ?
Fe4 Fe3 Fe3 156.62(6) . 2_655 ?
Fe1 Fe3 Fe3 98.33(5) . 2_655 ?
S1 Fe4 S4 106.86(8) . . ?
S1 Fe4 S3 106.19(7) . . ?
S4 Fe4 S3 107.16(7) . . ?
S1 Fe4 P2 123.45(7) . . ?
S4 Fe4 P2 109.59(7) . . ?
S3 Fe4 P2 102.50(7) . . ?
S1 Fe4 Fe1 54.77(5) . . ?
S4 Fe4 Fe1 54.14(6) . . ?
S3 Fe4 Fe1 106.17(6) . . ?
P2 Fe4 Fe1 150.27(6) . . ?
S1 Fe4 Fe3 101.40(6) . . ?
S4 Fe4 Fe3 55.49(5) . . ?
S3 Fe4 Fe3 55.42(5) . . ?
P2 Fe4 Fe3 134.84(6) . . ?
Fe1 Fe4 Fe3 61.01(4) . . ?
S1 Fe4 Fe2 54.97(5) . . ?
S4 Fe4 Fe2 99.99(6) . . ?
S3 Fe4 Fe2 55.92(5) . . ?
P2 Fe4 Fe2 148.06(6) . . ?
Fe1 Fe4 Fe2 59.70(4) . . ?
Fe3 Fe4 Fe2 56.17(3) . . ?
S8 Fe5 S5 105.27(7) . . ?
S8 Fe5 S6 108.44(7) . . ?
S5 Fe5 S6 109.03(7) . . ?
S8 Fe5 P3 126.97(7) . . ?
S5 Fe5 P3 107.88(7) . . ?
S6 Fe5 P3 98.37(7) . . ?
S8 Fe5 Fe6 102.29(6) . . ?
S5 Fe5 Fe6 56.24(5) . . ?
S6 Fe5 Fe6 56.59(5) . . ?
P3 Fe5 Fe6 130.50(6) . . ?
S8 Fe5 Fe7 55.92(5) . . ?
S5 Fe5 Fe7 101.71(6) . . ?
S6 Fe5 Fe7 56.75(5) . . ?
P3 Fe5 Fe7 146.67(6) . . ?
Fe6 Fe5 Fe7 57.61(3) . . ?
S8 Fe5 Fe8 53.58(5) . . ?
S5 Fe5 Fe8 53.36(5) . . ?
S6 Fe5 Fe8 110.71(6) . . ?
P3 Fe5 Fe8 149.07(6) . . ?
Fe6 Fe5 Fe8 63.93(3) . . ?
Fe7 Fe5 Fe8 63.32(3) . . ?
S3 Fe6 S5 121.00(7) . . ?
S3 Fe6 S6 104.55(7) . . ?
S5 Fe6 S6 108.36(7) . . ?
S3 Fe6 S7 108.36(7) . . ?
S5 Fe6 S7 101.25(7) . . ?
S6 Fe6 S7 113.70(6) . . ?
S3 Fe6 Fe7 134.15(6) . . ?
S5 Fe6 Fe7 104.82(6) . . ?
S6 Fe6 Fe7 58.55(5) . . ?
S7 Fe6 Fe7 57.04(5) . . ?
S3 Fe6 Fe5 147.93(6) . . ?
S5 Fe6 Fe5 55.48(5) . . ?
S6 Fe6 Fe5 56.64(5) . . ?
S7 Fe6 Fe5 103.31(5) . . ?
Fe7 Fe6 Fe5 62.24(3) . . ?
S3 Fe6 Fe2 55.96(5) . . ?
S5 Fe6 Fe2 119.74(6) . . ?
S6 Fe6 Fe2 131.51(5) . . ?
S7 Fe6 Fe2 53.10(5) . . ?
Fe7 Fe6 Fe2 101.07(4) . . ?
Fe5 Fe6 Fe2 156.10(5) . . ?
S3 Fe6 Fe8 148.27(6) . . ?
S5 Fe6 Fe8 51.42(5) . . ?
S6 Fe6 Fe8 106.88(5) . . ?
S7 Fe6 Fe8 54.09(5) . . ?
Fe7 Fe6 Fe8 63.14(3) . . ?
Fe5 Fe6 Fe8 59.35(3) . . ?
Fe2 Fe6 Fe8 98.54(4) . . ?
S6 Fe7 S8 120.20(7) 2_655 . ?
S6 Fe7 S7 110.05(7) 2_655 . ?
S8 Fe7 S7 101.98(7) . . ?
S6 Fe7 S6 105.59(6) 2_655 . ?
S8 Fe7 S6 105.64(7) . . ?
S7 Fe7 S6 113.62(7) . . ?
S6 Fe7 Fe6 136.83(6) 2_655 . ?
S8 Fe7 Fe6 102.93(5) . . ?
S7 Fe7 Fe6 58.32(5) . . ?
S6 Fe7 Fe6 57.19(5) . . ?
S6 Fe7 Fe5 147.02(6) 2_655 . ?
S8 Fe7 Fe5 54.13(5) . . ?
S7 Fe7 Fe5 102.67(5) . . ?
S6 Fe7 Fe5 55.53(5) . . ?
Fe6 Fe7 Fe5 60.15(3) . . ?
S6 Fe7 Fe8 148.58(6) 2_655 . ?
S8 Fe7 Fe8 51.37(5) . . ?
S7 Fe7 Fe8 54.31(5) . . ?
S6 Fe7 Fe8 105.77(5) . . ?
Fe6 Fe7 Fe8 63.01(3) . . ?
Fe5 Fe7 Fe8 58.74(3) . . ?
S6 Fe7 Fe7 54.78(5) 2_655 2_655 ?
S8 Fe7 Fe7 123.64(5) . 2_655 ?
S7 Fe7 Fe7 133.82(4) . 2_655 ?
S6 Fe7 Fe7 51.26(5) . 2_655 ?
Fe6 Fe7 Fe7 100.88(4) . 2_655 ?
Fe5 Fe7 Fe7 98.92(5) . 2_655 ?
Fe8 Fe7 Fe7 156.51(6) . 2_655 ?
S5 Fe8 S8 107.59(7) . . ?
S5 Fe8 P4 120.08(7) . . ?
S8 Fe8 P4 113.52(7) . . ?
S5 Fe8 S7 103.27(7) . . ?
S8 Fe8 S7 103.27(7) . . ?
P4 Fe8 S7 107.31(7) . . ?
S5 Fe8 Fe5 54.92(5) . . ?
S8 Fe8 Fe5 54.42(5) . . ?
P4 Fe8 Fe5 151.28(6) . . ?
S7 Fe8 Fe5 101.13(5) . . ?
S5 Fe8 Fe6 53.57(5) . . ?
S8 Fe8 Fe6 97.26(6) . . ?
P4 Fe8 Fe6 147.88(6) . . ?
S7 Fe8 Fe6 54.14(5) . . ?
Fe5 Fe8 Fe6 56.72(3) . . ?
S5 Fe8 Fe7 98.65(6) . . ?
S8 Fe8 Fe7 53.81(5) . . ?
P4 Fe8 Fe7 140.77(6) . . ?
S7 Fe8 Fe7 53.25(5) . . ?
Fe5 Fe8 Fe7 57.94(3) . . ?
Fe6 Fe8 Fe7 53.85(3) . . ?
Fe4 S1 Fe1 71.36(6) . . ?
Fe4 S1 Fe2 72.12(6) . . ?
Fe1 S1 Fe2 70.62(6) . . ?
Fe3 S2 Fe2 123.92(8) 2_655 . ?
Fe3 S2 Fe1 124.40(8) 2_655 . ?
Fe2 S2 Fe1 68.88(6) . . ?
Fe3 S2 Fe3 71.56(6) 2_655 . ?
Fe2 S2 Fe3 64.34(5) . . ?
Fe1 S2 Fe3 69.19(6) . . ?
Fe6 S3 Fe3 122.10(8) . . ?
Fe6 S3 Fe4 125.42(8) . . ?
Fe3 S3 Fe4 68.67(5) . . ?
Fe6 S3 Fe2 70.96(6) . . ?
Fe3 S3 Fe2 64.24(5) . . ?
Fe4 S3 Fe2 69.04(5) . . ?
Fe1 S4 Fe4 71.47(6) . . ?
Fe1 S4 Fe3 71.97(6) . . ?
Fe4 S4 Fe3 70.77(6) . . ?
Fe8 S5 Fe5 71.73(6) . . ?
Fe8 S5 Fe6 75.01(6) . . ?
Fe5 S5 Fe6 68.28(5) . . ?
Fe7 S6 Fe6 125.24(8) 2_655 . ?
Fe7 S6 Fe5 126.84(8) 2_655 . ?
Fe6 S6 Fe5 66.77(5) . . ?
Fe7 S6 Fe7 73.96(6) 2_655 . ?
Fe6 S6 Fe7 64.26(5) . . ?
Fe5 S6 Fe7 67.72(5) . . ?
Fe2 S7 Fe7 121.58(8) . . ?
Fe2 S7 Fe8 126.48(8) . . ?
Fe7 S7 Fe8 72.44(6) . . ?
Fe2 S7 Fe6 71.23(6) . . ?
Fe7 S7 Fe6 64.64(5) . . ?
Fe8 S7 Fe6 71.76(6) . . ?
Fe8 S8 Fe5 72.00(6) . . ?
Fe8 S8 Fe7 74.82(6) . . ?
Fe5 S8 Fe7 69.95(6) . . ?
C107 P1 C113 109.2(4) . . ?
C107 P1 C101 105.3(4) . . ?
C113 P1 C101 105.6(4) . . ?
C107 P1 Fe1 115.2(3) . . ?
C113 P1 Fe1 111.6(3) . . ?
C101 P1 Fe1 109.4(2) . . ?
C102 C101 C106 109.3(7) . . ?
C102 C101 P1 119.3(6) . . ?
C106 C101 P1 112.6(5) . . ?
C101 C102 C103 111.1(8) . . ?
C102 C103 C104 111.3(8) . . ?
C105 C104 C103 113.0(9) . . ?
C104 C105 C106 111.3(8) . . ?
C101 C106 C105 110.9(8) . . ?
C112 C107 C108 109.9(7) . . ?
C112 C107 P1 111.3(5) . . ?
C108 C107 P1 110.0(6) . . ?
C109 C108 C107 110.6(9) . . ?
C110 C109 C108 111.9(9) . . ?
C109 C110 C111 112.0(9) . . ?
C110 C111 C112 109.5(8) . . ?
C107 C112 C111 112.5(7) . . ?
C114 C113 C118 108.9(8) . . ?
C114 C113 P1 112.1(6) . . ?
C118 C113 P1 117.1(6) . . ?
C113 C114 C115 111.4(9) . . ?
C116 C115 C114 111.4(9) . . ?
C115 C116 C117 113.1(10) . . ?
C116 C117 C118 108.4(10) . . ?
C113 C118 C117 110.8(9) . . ?
C201 P2 C213 108.5(3) . . ?
C201 P2 C207 104.7(3) . . ?
C213 P2 C207 106.8(3) . . ?
C201 P2 Fe4 114.1(2) . . ?
C213 P2 Fe4 113.2(3) . . ?
C207 P2 Fe4 109.0(2) . . ?
C202 C201 C206 109.7(6) . . ?
C202 C201 P2 110.2(4) . . ?
C206 C201 P2 113.0(5) . . ?
C203 C202 C201 112.6(6) . . ?
C204 C203 C202 110.8(7) . . ?
C203 C204 C205 111.2(7) . . ?
C206 C205 C204 111.5(6) . . ?
C205 C206 C201 111.4(6) . . ?
C208 C207 C212 110.1(6) . . ?
C208 C207 P2 112.0(5) . . ?
C212 C207 P2 117.6(5) . . ?
C207 C208 C209 110.0(7) . . ?
C210 C209 C208 112.5(8) . . ?
C211 C210 C209 110.8(8) . . ?
C210 C211 C212 111.9(8) . . ?
C211 C212 C207 109.2(7) . . ?
C218 C213 C214 111.1(7) . . ?
C218 C213 P2 116.4(6) . . ?
C214 C213 P2 111.5(5) . . ?
C213 C214 C215 111.1(7) . . ?
C216 C215 C214 111.7(9) . . ?
C215 C216 C217 111.4(9) . . ?
C216 C217 C218 110.6(8) . . ?
C213 C218 C217 110.7(8) . . ?
C313 P3 C301 106.5(3) . . ?
C313 P3 C307 105.9(3) . . ?
C301 P3 C307 105.7(3) . . ?
C313 P3 Fe5 115.3(2) . . ?
C301 P3 Fe5 110.2(2) . . ?
C307 P3 Fe5 112.7(2) . . ?
C302 C301 C306 109.6(6) . . ?
C302 C301 P3 116.7(5) . . ?
C306 C301 P3 111.6(5) . . ?
C301 C302 C303 110.8(7) . . ?
C304 C303 C302 110.7(8) . . ?
C305 C304 C303 110.5(8) . . ?
C304 C305 C306 112.6(8) . . ?
C305 C306 C301 111.3(7) . . ?
C308 C307 C312 110.5(6) . . ?
C308 C307 P3 110.4(5) . . ?
C312 C307 P3 116.4(5) . . ?
C307 C308 C309 110.8(7) . . ?
C310 C309 C308 111.5(7) . . ?
C309 C310 C311 110.8(7) . . ?
C310 C311 C312 112.1(7) . . ?
C307 C312 C311 111.2(6) . . ?
C314 C313 C318 109.2(6) . . ?
C314 C313 P3 109.5(5) . . ?
C318 C313 P3 112.5(5) . . ?
C315 C314 C313 111.7(7) . . ?
C314 C315 C316 111.0(7) . . ?
C317 C316 C315 110.0(7) . . ?
C316 C317 C318 111.9(8) . . ?
C313 C318 C317 110.1(6) . . ?
C413 P4 C401 104.6(4) . . ?
C413 P4 C407 102.7(3) . . ?
C401 P4 C407 105.8(3) . . ?
C413 P4 Fe8 114.6(2) . . ?
C401 P4 Fe8 113.9(3) . . ?
C407 P4 Fe8 114.0(2) . . ?
C401 C402 C403 105.9(9) . . ?
C405 C404 C403 111.2(9) . . ?
C401 C2' C403 109.9(18) . . ?
C405 C4' C403 107.6(16) . . ?
C2' C401 C402 54.5(13) . . ?
C2' C401 C406 119.1(12) . . ?
C402 C401 C406 112.6(8) . . ?
C2' C401 P4 126.4(12) . . ?
C402 C401 P4 117.8(7) . . ?
C406 C401 P4 112.1(5) . . ?
C404 C403 C402 106.0(9) . . ?
C404 C403 C2' 117.5(12) . . ?
C402 C403 C2' 46.1(10) . . ?
C404 C403 C4' 37.1(9) . . ?
C402 C403 C4' 115.6(11) . . ?
C2' C403 C4' 97.3(13) . . ?
C4' C405 C404 46.0(12) . . ?
C4' C405 C406 124.6(13) . . ?
C404 C405 C406 117.6(9) . . ?
C405 C406 C401 115.1(7) . . ?
C412 C407 C408 108.0(7) . . ?
C412 C407 P4 112.7(5) . . ?
C408 C407 P4 111.9(5) . . ?
C409 C408 C407 111.7(8) . . ?
C408 C409 C410 111.3(9) . . ?
C411 C410 C409 110.1(8) . . ?
C410 C411 C412 111.1(9) . . ?
C411 C412 C407 111.7(7) . . ?
C414 C413 C418 110.7(7) . . ?
C414 C413 P4 114.8(6) . . ?
C418 C413 P4 116.3(6) . . ?
C413 C414 C415 111.0(8) . . ?
C416 C415 C414 111.0(8) . . ?
C417 C416 C415 112.0(9) . . ?
C416 C417 C418 112.2(9) . . ?
C413 C418 C417 112.5(7) . . ?
C13S O11S C14S 116(3) . . ?
C12S C11S C14S 117(4) . . ?
C11S C12S C13S 106(4) . . ?
O11S C13S C12S 106(4) . . ?
C11S C14S O11S 95(3) . . ?
C3S O1S C2S 130(3) . . ?
C1S C2S O1S 132(4) . . ?
O1S C3S C4S 124(3) . . ?
C23S O21S C22S 131(2) . . ?
C21S C22S O21S 120(3) . . ?
O21S C23S C24S 133(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S4 2.266(2) . ?
Fe1 S1 2.2848(19) . ?
Fe1 S2 2.3589(19) . ?
Fe1 P1 2.380(2) . ?
Fe1 Fe4 2.6506(14) . y
Fe1 Fe2 2.6615(13) . y
Fe1 Fe3 2.6963(14) . y
Fe2 S7 2.3035(18) . ?
Fe2 S1 2.3195(19) . ?
Fe2 S2 2.3469(19) . ?
Fe2 S3 2.3911(19) . ?
Fe2 Fe3 2.5221(13) . ?
Fe2 Fe4 2.6957(13) . ?
Fe2 Fe6 2.7275(12) . ?
Fe3 S2 2.2872(19) 2_655 ?
Fe3 S4 2.3225(19) . ?
Fe3 S3 2.3522(19) . ?
Fe3 S2 2.390(2) . ?
Fe3 Fe4 2.6613(13) . ?
Fe3 Fe3 2.7358(18) 2_655 ?
Fe4 S1 2.259(2) . ?
Fe4 S4 2.273(2) . ?
Fe4 S3 2.3660(18) . ?
Fe4 P2 2.370(2) . ?
Fe5 S8 2.283(2) . ?
Fe5 S5 2.3009(19) . ?
Fe5 S6 2.3583(18) . ?
Fe5 P3 2.409(2) . ?
Fe5 Fe6 2.5945(13) . ?
Fe5 Fe7 2.6470(13) . ?
Fe5 Fe8 2.6699(13) . ?
Fe6 S3 2.3068(18) . ?
Fe6 S5 2.3219(18) . ?
Fe6 S6 2.3570(18) . ?
Fe6 S7 2.3789(19) . ?
Fe6 Fe7 2.5261(12) . ?
Fe6 Fe8 2.7876(13) . ?
Fe7 S6 2.2841(18) 2_655 ?
Fe7 S8 2.3339(18) . ?
Fe7 S7 2.3455(18) . ?
Fe7 S6 2.3924(19) . ?
Fe7 Fe8 2.7909(12) . ?
Fe7 Fe7 2.8144(17) 2_655 ?
Fe8 S5 2.256(2) . ?
Fe8 S8 2.2591(19) . ?
Fe8 P4 2.353(2) . ?
Fe8 S7 2.3774(19) . ?
S2 Fe3 2.2872(19) 2_655 ?
S6 Fe7 2.2841(18) 2_655 ?
P1 C107 1.840(7) . ?
P1 C113 1.859(8) . ?
P1 C101 1.857(8) . ?
C101 C102 1.499(11) . ?
C101 C106 1.524(10) . ?
C102 C103 1.517(12) . ?
C103 C104 1.526(13) . ?
C104 C105 1.440(12) . ?
C105 C106 1.557(12) . ?
C107 C112 1.518(10) . ?
C107 C108 1.532(12) . ?
C108 C109 1.531(13) . ?
C109 C110 1.507(14) . ?
C110 C111 1.512(14) . ?
C111 C112 1.521(11) . ?
C113 C114 1.507(12) . ?
C113 C118 1.523(12) . ?
C114 C115 1.539(12) . ?
C115 C116 1.466(14) . ?
C116 C117 1.537(16) . ?
C117 C118 1.536(14) . ?
P2 C201 1.847(7) . ?
P2 C213 1.851(7) . ?
P2 C207 1.859(7) . ?
C201 C202 1.527(9) . ?
C201 C206 1.528(9) . ?
C202 C203 1.507(9) . ?
C203 C204 1.503(11) . ?
C204 C205 1.538(11) . ?
C205 C206 1.505(10) . ?
C207 C208 1.516(10) . ?
C207 C212 1.546(11) . ?
C208 C209 1.529(12) . ?
C209 C210 1.509(13) . ?
C210 C211 1.494(13) . ?
C211 C212 1.532(11) . ?
C213 C218 1.507(11) . ?
C213 C214 1.516(11) . ?
C214 C215 1.533(11) . ?
C215 C216 1.490(14) . ?
C216 C217 1.505(14) . ?
C217 C218 1.533(11) . ?
P3 C313 1.848(7) . ?
P3 C301 1.862(7) . ?
P3 C307 1.865(7) . ?
C301 C302 1.501(10) . ?
C301 C306 1.534(10) . ?
C302 C303 1.546(11) . ?
C303 C304 1.493(13) . ?
C304 C305 1.486(12) . ?
C305 C306 1.518(11) . ?
C307 C308 1.520(10) . ?
C307 C312 1.527(9) . ?
C308 C309 1.553(10) . ?
C309 C310 1.510(12) . ?
C310 C311 1.509(11) . ?
C311 C312 1.539(10) . ?
C313 C314 1.531(10) . ?
C313 C318 1.532(9) . ?
C314 C315 1.521(10) . ?
C315 C316 1.534(12) . ?
C316 C317 1.519(13) . ?
C317 C318 1.542(10) . ?
P4 C413 1.844(7) . ?
P4 C401 1.845(7) . ?
P4 C407 1.860(7) . ?
C402 C401 1.458(15) . ?
C402 C403 1.649(15) . ?
C404 C405 1.445(15) . ?
C404 C403 1.548(15) . ?
C2' C401 1.36(3) . ?
C2' C403 1.66(3) . ?
C4' C405 1.27(3) . ?
C4' C403 1.77(3) . ?
C401 C406 1.526(11) . ?
C405 C406 1.504(11) . ?
C407 C412 1.508(11) . ?
C407 C408 1.532(10) . ?
C408 C409 1.533(12) . ?
C409 C410 1.532(15) . ?
C410 C411 1.492(14) . ?
C411 C412 1.506(12) . ?
C413 C414 1.523(11) . ?
C413 C418 1.536(10) . ?
C414 C415 1.569(12) . ?
C415 C416 1.512(13) . ?
C416 C417 1.496(14) . ?
C417 C418 1.540(11) . ?
O11S C13S 1.31(4) . ?
O11S C14S 1.44(4) . ?
C11S C12S 1.32(5) . ?
C11S C14S 1.41(5) . ?
C12S C13S 1.38(4) . ?
O1S C3S 1.16(2) . ?
O1S C2S 1.35(3) . ?
C1S C2S 1.02(3) . ?
C3S C4S 1.46(3) . ?
O21S C23S 1.14(2) . ?
O21S C22S 1.38(2) . ?
C21S C22S 1.05(3) . ?
C23S C24S 1.49(2) . ?
