#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178928 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/57/4115712.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_4115712
loop_
_publ_author_name
'Xuan Zhao'
'Irene P. Georgakaki'
'Matthew L. Miller'
'Jason C. Yarbrough'
'Marcetta Y. Darensbourg'
_publ_section_title
;
 H/D Exchange Reactions in Dinuclear Iron Thiolates as Activity Assay
 Models of Fe-H2ase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9710
_journal_page_last               9711
_journal_paper_doi               10.1021/ja0167046
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C13 H25 F6 Fe2 O4 P3 S2'
_chemical_formula_weight         628.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3060(8)
_cell_length_b                   18.0371(11)
_cell_length_c                   20.5305(13)
_cell_measurement_temperature    110(2)
_cell_volume                     4777.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29016
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.654
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             2544
_refine_diff_density_max         4.657
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10827
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1126P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                6668
_reflns_number_total             10827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0167046_s3_2.cif
_cod_data_source_block           (compound3H+)ipg4mb
_cod_database_code               4115712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.71519(4) 0.05330(3) 0.29510(3) 0.02495(14) Uani 1 1 d D . .
Fe2 Fe 0.79622(4) 0.04071(3) 0.19368(3) 0.02165(13) Uani 1 1 d D . .
Fe3 Fe 0.70634(4) 0.79850(3) 0.79350(3) 0.02502(14) Uani 1 1 d D . .
Fe4 Fe 0.78800(4) 0.79205(3) 0.69193(3) 0.02281(14) Uani 1 1 d D . .
H1 H 0.7470(14) -0.0149(5) 0.2458(8) 0.039(13) Uiso 1 1 d D . .
H2 H 0.7355(14) 0.7339(5) 0.7399(9) 0.040(13) Uiso 1 1 d D . .
S1 S 0.87057(7) 0.10107(6) 0.29018(5) 0.0281(2) Uani 1 1 d D . .
S2 S 0.65544(7) 0.11128(6) 0.19364(5) 0.0281(2) Uani 1 1 d D . .
S3 S 0.86508(7) 0.84349(6) 0.79253(5) 0.0298(2) Uani 1 1 d D . .
S4 S 0.65102(7) 0.86435(5) 0.69604(5) 0.0281(2) Uani 1 1 d D . .
P1 P 0.79928(8) -0.02118(6) 0.37897(6) 0.0335(3) Uani 1 1 d . . .
P2 P 0.69747(8) -0.02851(6) 0.11116(5) 0.0268(2) Uani 1 1 d . . .
P3 P 0.78638(8) 0.71714(6) 0.87286(5) 0.0309(3) Uani 1 1 d . . .
P4 P 0.68726(7) 0.73083(6) 0.60479(5) 0.0253(2) Uani 1 1 d . . .
P5 P 1.0000 0.0000 0.0000 0.0228(3) Uani 1 2 d S . .
P6 P 0.99608(7) 0.75292(5) 0.49909(5) 0.0255(2) Uani 1 1 d . . .
P7 P 0.5000 0.0000 0.5000 0.0269(3) Uani 1 2 d S . .
O1 O 0.5242(2) -0.03184(19) 0.27773(16) 0.0543(9) Uani 1 1 d . . .
O2 O 0.6546(2) 0.15694(18) 0.38747(15) 0.0470(8) Uani 1 1 d . . .
O3 O 0.9619(2) -0.06969(16) 0.20965(15) 0.0403(7) Uani 1 1 d . . .
O4 O 0.8697(2) 0.14114(15) 0.10389(13) 0.0332(7) Uani 1 1 d . . .
O5 O 0.5094(2) 0.71948(19) 0.76977(16) 0.0499(9) Uani 1 1 d . . .
O6 O 0.6522(2) 0.89778(18) 0.89220(16) 0.0479(8) Uani 1 1 d . . .
O7 O 0.9478(2) 0.67733(16) 0.70340(14) 0.0369(7) Uani 1 1 d . . .
O8 O 0.8668(2) 0.89577(16) 0.60719(14) 0.0375(7) Uani 1 1 d . . .
F1 F 0.8826(3) -0.0030(2) -0.0417(2) 0.0539(13) Uani 0.775(7) 1 d P A 1
F2 F 0.5202(2) -0.01645(14) 0.42791(12) 0.0435(6) Uani 1 1 d . . .
F3 F 0.61653(18) -0.02393(15) 0.53526(13) 0.0463(7) Uani 1 1 d . . .
F4 F 0.9642(4) -0.0159(2) 0.06693(18) 0.0532(13) Uani 0.775(7) 1 d P A 1
F5 F 0.53815(19) 0.08380(13) 0.49549(13) 0.0426(6) Uani 1 1 d . . .
F6 F 0.9976(2) 0.08687(13) 0.01422(13) 0.0470(7) Uani 1 1 d . A .
F7 F 0.87597(19) 0.73770(17) 0.46559(13) 0.0532(8) Uani 1 1 d . . .
F8 F 1.0148(2) 0.76923(15) 0.42645(12) 0.0451(7) Uani 1 1 d . . .
F9 F 1.11494(19) 0.76813(15) 0.53276(14) 0.0509(7) Uani 1 1 d . . .
F10 F 0.9763(2) 0.73629(14) 0.57142(12) 0.0422(6) Uani 1 1 d . . .
F11 F 1.0201(2) 0.66710(13) 0.49074(13) 0.0445(6) Uani 1 1 d . . .
F12 F 0.9717(2) 0.83859(14) 0.50721(13) 0.0509(7) Uani 1 1 d . . .
F1' F 0.8933(11) 0.0044(7) 0.0210(11) 0.077(7) Uani 0.225(7) 1 d P A 2
F4' F 1.0534(14) -0.0287(7) 0.0719(6) 0.065(6) Uani 0.225(7) 1 d P A 2
C1 C 0.5979(3) 0.0020(2) 0.2844(2) 0.0375(10) Uani 1 1 d . . .
C2 C 0.6787(3) 0.1169(2) 0.3512(2) 0.0331(10) Uani 1 1 d . . .
C3 C 0.8977(3) -0.0255(2) 0.2039(2) 0.0298(9) Uani 1 1 d . . .
C4 C 0.8423(3) 0.0993(2) 0.13739(19) 0.0259(8) Uani 1 1 d . . .
C5 C 0.8686(3) 0.2009(2) 0.2789(2) 0.0375(10) Uani 1 1 d D . .
H5A H 0.9064 0.2236 0.3218 0.045 Uiso 1 1 calc R . .
H5B H 0.9077 0.2127 0.2449 0.045 Uiso 1 1 calc R . .
C6 C 0.7623(3) 0.2379(2) 0.2573(2) 0.0393(11) Uani 1 1 d . . .
H6A H 0.7261 0.2314 0.2937 0.047 Uiso 1 1 calc R . .
H6B H 0.7727 0.2917 0.2523 0.047 Uiso 1 1 calc R . .
C7 C 0.6936(3) 0.2096(2) 0.1935(2) 0.0361(10) Uani 1 1 d D . .
H7A H 0.7293 0.2170 0.1570 0.043 Uiso 1 1 calc R . .
H7B H 0.6298 0.2402 0.1827 0.043 Uiso 1 1 calc R . .
C8 C 0.7297(4) -0.1029(3) 0.3917(3) 0.0542(14) Uani 1 1 d . . .
H8A H 0.7692 -0.1296 0.4313 0.081 Uiso 1 1 calc R . .
H8B H 0.7200 -0.1350 0.3521 0.081 Uiso 1 1 calc R . .
H8C H 0.6620 -0.0888 0.3986 0.081 Uiso 1 1 calc R . .
C9 C 0.8305(4) 0.0218(3) 0.4608(2) 0.0567(14) Uani 1 1 d . . .
H9A H 0.7670 0.0405 0.4710 0.085 Uiso 1 1 calc R . .
H9B H 0.8787 0.0630 0.4612 0.085 Uiso 1 1 calc R . .
H9C H 0.8629 -0.0149 0.4947 0.085 Uiso 1 1 calc R . .
C10 C 0.9217(4) -0.0588(3) 0.3694(3) 0.0619(16) Uani 1 1 d . . .
H10A H 0.9512 -0.0915 0.4074 0.093 Uiso 1 1 calc R . .
H10B H 0.9700 -0.0181 0.3682 0.093 Uiso 1 1 calc R . .
H10C H 0.9098 -0.0870 0.3274 0.093 Uiso 1 1 calc R . .
C11 C 0.5769(3) -0.0607(3) 0.1280(2) 0.0434(12) Uani 1 1 d . . .
H11A H 0.5360 -0.0869 0.0885 0.065 Uiso 1 1 calc R . .
H11B H 0.5375 -0.0182 0.1381 0.065 Uiso 1 1 calc R . .
H11C H 0.5923 -0.0945 0.1666 0.065 Uiso 1 1 calc R . .
C12 C 0.6569(3) 0.0182(2) 0.0311(2) 0.0366(10) Uani 1 1 d . . .
H12A H 0.7178 0.0292 0.0139 0.055 Uiso 1 1 calc R . .
H12B H 0.6215 0.0645 0.0369 0.055 Uiso 1 1 calc R . .
H12C H 0.6095 -0.0139 -0.0008 0.055 Uiso 1 1 calc R . .
C13 C 0.7556(3) -0.1129(2) 0.0902(2) 0.0409(11) Uani 1 1 d . . .
H13A H 0.7070 -0.1380 0.0531 0.061 Uiso 1 1 calc R . .
H13B H 0.7721 -0.1456 0.1295 0.061 Uiso 1 1 calc R . .
H13C H 0.8194 -0.1010 0.0765 0.061 Uiso 1 1 calc R . .
C14 C 0.5855(3) 0.7504(2) 0.7791(2) 0.0354(10) Uani 1 1 d . . .
C15 C 0.6741(3) 0.8587(2) 0.8540(2) 0.0338(10) Uani 1 1 d . . .
C16 C 0.8867(3) 0.7233(2) 0.69899(19) 0.0298(9) Uani 1 1 d . . .
C17 C 0.8378(3) 0.8533(2) 0.6390(2) 0.0292(9) Uani 1 1 d . . .
C18 C 0.8690(4) 0.9441(2) 0.7859(2) 0.0439(12) Uani 1 1 d D . .
H18A H 0.9083 0.9638 0.8298 0.053 Uiso 1 1 calc R . .
H18B H 0.9089 0.9566 0.7525 0.053 Uiso 1 1 calc R . .
C19 C 0.7668(3) 0.9847(2) 0.7664(2) 0.0436(11) Uani 1 1 d . . .
H19A H 0.7311 0.9782 0.8030 0.052 Uiso 1 1 calc R . .
H19B H 0.7814 1.0382 0.7636 0.052 Uiso 1 1 calc R . .
C20 C 0.6935(3) 0.9619(2) 0.7018(2) 0.0429(11) Uani 1 1 d D . .
H20A H 0.7271 0.9719 0.6647 0.051 Uiso 1 1 calc R . .
H20B H 0.6312 0.9938 0.6946 0.051 Uiso 1 1 calc R . .
C21 C 0.9022(3) 0.6744(3) 0.8574(2) 0.0499(13) Uani 1 1 d . . .
H21A H 0.9515 0.7131 0.8524 0.075 Uiso 1 1 calc R . .
H21B H 0.8834 0.6449 0.8161 0.075 Uiso 1 1 calc R . .
H21C H 0.9341 0.6422 0.8953 0.075 Uiso 1 1 calc R . .
C22 C 0.7096(4) 0.6376(2) 0.8843(2) 0.0481(12) Uani 1 1 d . . .
H22A H 0.7488 0.6073 0.9216 0.072 Uiso 1 1 calc R . .
H22B H 0.6932 0.6079 0.8431 0.072 Uiso 1 1 calc R . .
H22C H 0.6451 0.6544 0.8945 0.072 Uiso 1 1 calc R . .
C23 C 0.8297(4) 0.7566(3) 0.9558(2) 0.0445(12) Uani 1 1 d . . .
H23A H 0.7696 0.7732 0.9716 0.067 Uiso 1 1 calc R . .
H23B H 0.8752 0.7990 0.9542 0.067 Uiso 1 1 calc R . .
H23C H 0.8679 0.7191 0.9867 0.067 Uiso 1 1 calc R . .
C24 C 0.5635(3) 0.7006(2) 0.6174(2) 0.0380(11) Uani 1 1 d . . .
H24A H 0.5256 0.6733 0.5776 0.057 Uiso 1 1 calc R . .
H24B H 0.5230 0.7439 0.6245 0.057 Uiso 1 1 calc R . .
H24C H 0.5751 0.6682 0.6568 0.057 Uiso 1 1 calc R . .
C25 C 0.6537(3) 0.7836(2) 0.5267(2) 0.0388(11) Uani 1 1 d . . .
H25A H 0.6099 0.7532 0.4913 0.058 Uiso 1 1 calc R . .
H25B H 0.7171 0.7975 0.5135 0.058 Uiso 1 1 calc R . .
H25C H 0.6159 0.8285 0.5333 0.058 Uiso 1 1 calc R . .
C26 C 0.7431(3) 0.6470(2) 0.5799(2) 0.0369(10) Uani 1 1 d . . .
H26A H 0.7581 0.6120 0.6176 0.055 Uiso 1 1 calc R . .
H26B H 0.8074 0.6592 0.5671 0.055 Uiso 1 1 calc R . .
H26C H 0.6939 0.6244 0.5416 0.055 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
H1 Fe1 C2 174.3(5) . .
H1 Fe1 C1 83.6(5) . .
C2 Fe1 C1 92.60(19) . .
H1 Fe1 P1 82.8(5) . .
C2 Fe1 P1 93.03(14) . .
C1 Fe1 P1 92.37(15) . .
H1 Fe1 S1 83.5(5) . .
C2 Fe1 S1 100.41(13) . .
C1 Fe1 S1 166.91(14) . .
P1 Fe1 S1 88.44(4) . .
H1 Fe1 S2 82.6(5) . .
C2 Fe1 S2 101.87(14) . .
C1 Fe1 S2 91.47(15) . .
P1 Fe1 S2 164.42(5) . .
S1 Fe1 S2 84.45(4) . .
H1 Fe1 Fe2 41.1(4) . .
C2 Fe1 Fe2 144.65(14) . .
C1 Fe1 Fe2 112.41(13) . .
P1 Fe1 Fe2 109.69(4) . .
S1 Fe1 Fe2 55.31(3) . .
S2 Fe1 Fe2 55.03(3) . .
H1 Fe2 C3 85.9(5) . .
H1 Fe2 C4 177.6(6) . .
C3 Fe2 C4 95.94(17) . .
H1 Fe2 P2 84.4(5) . .
C3 Fe2 P2 90.18(13) . .
C4 Fe2 P2 94.06(12) . .
H1 Fe2 S2 83.5(5) . .
C3 Fe2 S2 169.35(13) . .
C4 Fe2 S2 94.70(12) . .
P2 Fe2 S2 88.91(4) . .
H1 Fe2 S1 83.5(5) . .
C3 Fe2 S1 93.60(13) . .
C4 Fe2 S1 97.84(12) . .
P2 Fe2 S1 167.07(4) . .
S2 Fe2 S1 85.09(4) . .
H1 Fe2 Fe1 41.1(4) . .
C3 Fe2 Fe1 114.81(13) . .
C4 Fe2 Fe1 138.56(12) . .
P2 Fe2 Fe1 111.98(3) . .
S2 Fe2 Fe1 56.05(3) . .
S1 Fe2 Fe1 55.30(3) . .
H2 Fe3 C15 174.7(5) . .
H2 Fe3 C14 84.2(5) . .
C15 Fe3 C14 92.92(18) . .
H2 Fe3 P3 83.1(5) . .
C15 Fe3 P3 92.54(14) . .
C14 Fe3 P3 92.89(15) . .
H2 Fe3 S3 83.1(5) . .
C15 Fe3 S3 99.90(14) . .
C14 Fe3 S3 167.10(13) . .
P3 Fe3 S3 87.88(4) . .
H2 Fe3 S4 82.3(5) . .
C15 Fe3 S4 102.30(14) . .
C14 Fe3 S4 91.34(15) . .
P3 Fe3 S4 164.34(4) . .
S3 Fe3 S4 84.70(4) . .
H2 Fe3 Fe4 40.8(4) . .
C15 Fe3 Fe4 144.42(14) . .
C14 Fe3 Fe4 112.59(13) . .
P3 Fe3 Fe4 109.67(4) . .
S3 Fe3 Fe4 55.35(3) . .
S4 Fe3 Fe4 54.93(3) . .
H2 Fe4 C17 177.5(6) . .
H2 Fe4 C16 85.6(5) . .
C17 Fe4 C16 95.97(18) . .
H2 Fe4 P4 84.7(5) . .
C17 Fe4 P4 93.29(13) . .
C16 Fe4 P4 90.40(13) . .
H2 Fe4 S4 83.4(5) . .
C17 Fe4 S4 95.07(13) . .
C16 Fe4 S4 168.96(13) . .
P4 Fe4 S4 89.07(4) . .
H2 Fe4 S3 83.3(5) . .
C17 Fe4 S3 98.54(13) . .
C16 Fe4 S3 92.89(13) . .
P4 Fe4 S3 167.31(4) . .
S4 Fe4 S3 85.36(4) . .
H2 Fe4 Fe3 41.1(4) . .
C17 Fe4 Fe3 139.12(13) . .
C16 Fe4 Fe3 114.36(13) . .
P4 Fe4 Fe3 112.26(3) . .
S4 Fe4 Fe3 55.98(3) . .
S3 Fe4 Fe3 55.33(3) . .
C5 S1 Fe1 113.46(15) . .
C5 S1 Fe2 112.07(14) . .
Fe1 S1 Fe2 69.39(3) . .
C7 S2 Fe2 108.22(13) . .
C7 S2 Fe1 113.95(14) . .
Fe2 S2 Fe1 68.91(3) . .
C18 S3 Fe3 113.65(16) . .
C18 S3 Fe4 110.75(15) . .
Fe3 S3 Fe4 69.32(3) . .
C20 S4 Fe4 108.42(15) . .
C20 S4 Fe3 114.28(15) . .
Fe4 S4 Fe3 69.09(3) . .
C8 P1 C9 103.1(2) . .
C8 P1 C10 102.5(2) . .
C9 P1 C10 104.6(3) . .
C8 P1 Fe1 115.08(18) . .
C9 P1 Fe1 114.46(17) . .
C10 P1 Fe1 115.47(16) . .
C12 P2 C13 103.0(2) . .
C12 P2 C11 104.0(2) . .
C13 P2 C11 103.0(2) . .
C12 P2 Fe2 114.55(14) . .
C13 P2 Fe2 116.21(15) . .
C11 P2 Fe2 114.45(14) . .
C23 P3 C22 104.5(2) . .
C23 P3 C21 104.1(2) . .
C22 P3 C21 102.5(2) . .
C23 P3 Fe3 114.20(16) . .
C22 P3 Fe3 115.32(17) . .
C21 P3 Fe3 114.82(15) . .
C24 P4 C26 103.8(2) . .
C24 P4 C25 104.3(2) . .
C26 P4 C25 102.5(2) . .
C24 P4 Fe4 114.87(14) . .
C26 P4 Fe4 115.39(14) . .
C25 P4 Fe4 114.46(14) . .
F4' P5 F4' 180.0(15) . 3_755
F4' P5 F1' 89.4(9) . .
F4' P5 F1' 90.6(9) 3_755 .
F4' P5 F1' 90.6(9) . 3_755
F4' P5 F1' 89.4(9) 3_755 3_755
F1' P5 F1' 180.0(16) . 3_755
F4' P5 F4 44.4(7) . .
F4' P5 F4 135.6(7) 3_755 .
F1' P5 F4 45.1(7) . .
F1' P5 F4 134.9(7) 3_755 .
F4' P5 F4 135.6(7) . 3_755
F4' P5 F4 44.4(7) 3_755 3_755
F1' P5 F4 134.9(7) . 3_755
F1' P5 F4 45.1(7) 3_755 3_755
F4 P5 F4 180.0(3) . 3_755
F4' P5 F1 48.8(7) . 3_755
F4' P5 F1 131.2(7) 3_755 3_755
F1' P5 F1 132.9(7) . 3_755
F1' P5 F1 47.1(7) 3_755 3_755
F4 P5 F1 90.2(2) . 3_755
F4 P5 F1 89.8(2) 3_755 3_755
F4' P5 F1 131.2(7) . .
F4' P5 F1 48.8(7) 3_755 .
F1' P5 F1 47.1(7) . .
F1' P5 F1 132.9(7) 3_755 .
F4 P5 F1 89.8(2) . .
F4 P5 F1 90.2(2) 3_755 .
F1 P5 F1 180.0(3) 3_755 .
F4' P5 F6 79.8(4) . 3_755
F4' P5 F6 100.2(4) 3_755 3_755
F1' P5 F6 99.1(5) . 3_755
F1' P5 F6 80.9(5) 3_755 3_755
F4 P5 F6 90.25(16) . 3_755
F4 P5 F6 89.75(16) 3_755 3_755
F1 P5 F6 94.06(17) 3_755 3_755
F1 P5 F6 85.94(17) . 3_755
F4' P5 F6 100.2(4) . .
F4' P5 F6 79.8(4) 3_755 .
F1' P5 F6 80.9(5) . .
F1' P5 F6 99.1(5) 3_755 .
F4 P5 F6 89.75(16) . .
F4 P5 F6 90.25(16) 3_755 .
F1 P5 F6 85.94(17) 3_755 .
F1 P5 F6 94.06(17) . .
F6 P5 F6 180.0(2) 3_755 .
F9 P6 F12 89.62(16) . .
F9 P6 F11 90.59(15) . .
F12 P6 F11 179.78(17) . .
F9 P6 F10 90.04(15) . .
F12 P6 F10 90.05(14) . .
F11 P6 F10 90.02(14) . .
F9 P6 F8 90.49(15) . .
F12 P6 F8 90.07(14) . .
F11 P6 F8 89.85(14) . .
F10 P6 F8 179.45(15) . .
F9 P6 F7 179.62(16) . .
F12 P6 F7 90.23(16) . .
F11 P6 F7 89.56(15) . .
F10 P6 F7 89.60(14) . .
F8 P6 F7 89.87(15) . .
F2 P7 F2 180.00(4) 3_656 .
F2 P7 F3 89.72(13) 3_656 .
F2 P7 F3 90.28(13) . .
F2 P7 F3 90.28(13) 3_656 3_656
F2 P7 F3 89.72(13) . 3_656
F3 P7 F3 180.00(19) . 3_656
F2 P7 F5 89.67(13) 3_656 3_656
F2 P7 F5 90.33(13) . 3_656
F3 P7 F5 90.29(13) . 3_656
F3 P7 F5 89.71(13) 3_656 3_656
F2 P7 F5 90.33(13) 3_656 .
F2 P7 F5 89.67(13) . .
F3 P7 F5 89.71(13) . .
F3 P7 F5 90.29(13) 3_656 .
F5 P7 F5 180.00(18) 3_656 .
O1 C1 Fe1 178.7(4) . .
O2 C2 Fe1 179.1(4) . .
O3 C3 Fe2 178.3(4) . .
O4 C4 Fe2 174.9(3) . .
C6 C5 S1 117.0(3) . .
C7 C6 C5 115.5(4) . .
C6 C7 S2 115.9(3) . .
O5 C14 Fe3 179.5(4) . .
O6 C15 Fe3 179.0(4) . .
O7 C16 Fe4 177.8(4) . .
O8 C17 Fe4 175.7(4) . .
C19 C18 S3 117.5(3) . .
C20 C19 C18 116.8(4) . .
C19 C20 S4 116.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 H1 1.711(14) .
Fe1 C2 1.777(4) .
Fe1 C1 1.781(4) .
Fe1 P1 2.2537(12) .
Fe1 S1 2.2648(11) .
Fe1 S2 2.2924(11) .
Fe1 Fe2 2.5784(8) .
Fe2 H1 1.710(14) .
Fe2 C3 1.775(4) .
Fe2 C4 1.781(4) .
Fe2 P2 2.2509(11) .
Fe2 S2 2.2646(10) .
Fe2 S1 2.2649(11) .
Fe3 H2 1.712(14) .
Fe3 C15 1.779(4) .
Fe3 C14 1.786(4) .
Fe3 P3 2.2568(12) .
Fe3 S3 2.2673(11) .
Fe3 S4 2.2881(11) .
Fe3 Fe4 2.5790(8) .
Fe4 H2 1.702(14) .
Fe4 C17 1.787(4) .
Fe4 C16 1.787(4) .
Fe4 P4 2.2457(11) .
Fe4 S4 2.2595(10) .
Fe4 S3 2.2677(11) .
S1 C5 1.814(4) .
S2 C7 1.845(4) .
S3 C18 1.822(4) .
S4 C20 1.843(4) .
P1 C8 1.793(5) .
P1 C9 1.804(5) .
P1 C10 1.819(5) .
P2 C12 1.807(4) .
P2 C13 1.808(4) .
P2 C11 1.817(4) .
P3 C23 1.805(4) .
P3 C22 1.810(4) .
P3 C21 1.819(4) .
P4 C24 1.812(4) .
P4 C26 1.813(4) .
P4 C25 1.823(4) .
P5 F4' 1.562(11) .
P5 F4' 1.562(11) 3_755
P5 F1' 1.584(12) .
P5 F1' 1.584(12) 3_755
P5 F4 1.587(3) .
P5 F4 1.587(3) 3_755
P5 F1 1.588(3) 3_755
P5 F1 1.588(3) .
P5 F6 1.596(2) 3_755
P5 F6 1.596(2) .
P6 F9 1.587(3) .
P6 F12 1.596(3) .
P6 F11 1.598(3) .
P6 F10 1.599(2) .
P6 F8 1.598(3) .
P6 F7 1.601(3) .
P7 F2 1.596(2) 3_656
P7 F2 1.596(2) .
P7 F3 1.602(2) .
P7 F3 1.602(2) 3_656
P7 F5 1.604(2) 3_656
P7 F5 1.604(2) .
O1 C1 1.135(5) .
O2 C2 1.137(5) .
O3 C3 1.154(5) .
O4 C4 1.140(4) .
O5 C14 1.131(5) .
O6 C15 1.144(5) .
O7 C16 1.149(5) .
O8 C17 1.134(5) .
C5 C6 1.528(6) .
C6 C7 1.492(6) .
C18 C19 1.510(6) .
C19 C20 1.498(6) .
