# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Song, Li-Cheng'
_publ_contact_author_email       lcsong@nankai.edu.cn

_publ_section_title              
;
Synthetic and Structural Studies on New Diiron
Azadithiolate (ADT)-Type Model Compounds for Active Site of
[FeFe]Hydrogenases
;
loop_
_publ_author_name
'Li-Cheng Song'
'Zhao-Jun Xie'
'Xu-Feng Liu'
'Jiang-Bo Ming'
;
Jian-Hua Ge
;
'Xiao-Guan Zhang'
'Tianying Yan'
'Peng Gao'

# Attachment '- Compound 2 (r81235b).cif'

data_r81235b
_database_code_depnum_ccdc_archive 'CCDC 783283'
#TrackingRef '- Compound 2 (r81235b).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 Fe8 N4 O32 S8'
_chemical_formula_weight         1860.07

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.678(2)
_cell_length_b                   13.501(3)
_cell_length_c                   22.620(5)
_cell_angle_alpha                76.07(3)
_cell_angle_beta                 81.03(3)
_cell_angle_gamma                86.86(3)
_cell_volume                     3418.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      1.554
_cell_measurement_theta_max      1.554

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23566
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12008
_reflns_number_gt                9484
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         12008
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.53407(4) 0.86368(3) 0.399020(18) 0.01607(11) Uani 1 1 d . . .
Fe2 Fe 0.44631(4) 0.69080(3) 0.422908(18) 0.01615(11) Uani 1 1 d . . .
Fe3 Fe 0.98643(4) 0.11510(3) 0.132022(18) 0.01729(11) Uani 1 1 d . . .
Fe4 Fe 1.06792(4) 0.19838(3) 0.023483(18) 0.02106(12) Uani 1 1 d . . .
Fe5 Fe -0.02355(4) 0.17877(3) 0.410742(18) 0.01605(11) Uani 1 1 d . . .
Fe6 Fe 0.06258(4) 0.34768(3) 0.403023(19) 0.01776(11) Uani 1 1 d . . .
Fe7 Fe 0.42421(4) -0.31051(4) 0.066251(19) 0.02169(12) Uani 1 1 d . . .
Fe8 Fe 0.47093(4) -0.43512(4) 0.160902(19) 0.02026(12) Uani 1 1 d . . .
S1 S 0.59080(7) 0.72842(6) 0.46958(3) 0.01771(18) Uani 1 1 d . . .
S2 S 0.56550(7) 0.75617(6) 0.33461(3) 0.01780(18) Uani 1 1 d . . .
S3 S 0.89143(7) 0.23928(6) 0.06985(3) 0.01962(19) Uani 1 1 d . . .
S4 S 1.13456(7) 0.22522(6) 0.10699(3) 0.02189(19) Uani 1 1 d . . .
S5 S 0.12563(7) 0.19769(6) 0.45983(3) 0.01869(18) Uani 1 1 d . . .
S6 S 0.08937(7) 0.26538(6) 0.32544(3) 0.01638(18) Uani 1 1 d . . .
S7 S 0.33429(7) -0.31010(6) 0.16287(3) 0.02222(19) Uani 1 1 d . . .
S8 S 0.58865(7) -0.30599(6) 0.10702(3) 0.02087(19) Uani 1 1 d . . .
O1 O 0.7243(2) 1.00911(18) 0.37611(10) 0.0353(7) Uani 1 1 d . . .
O2 O 0.3961(2) 0.92939(19) 0.50303(9) 0.0314(6) Uani 1 1 d . . .
O3 O 0.3864(2) 0.97937(19) 0.31113(11) 0.0386(7) Uani 1 1 d . . .
O4 O 0.2942(2) 0.6583(2) 0.54219(10) 0.0366(7) Uani 1 1 d . . .
O5 O 0.2507(2) 0.7432(2) 0.35290(10) 0.0352(6) Uani 1 1 d . . .
O6 O 0.4848(2) 0.47525(19) 0.41996(10) 0.0356(7) Uani 1 1 d . . .
O7 O 0.9075(2) 0.10008(19) 0.26370(10) 0.0415(7) Uani 1 1 d . . .
O8 O 1.1675(2) -0.04405(19) 0.14910(11) 0.0362(6) Uani 1 1 d . . .
O9 O 0.8188(2) -0.02662(19) 0.11496(11) 0.0393(7) Uani 1 1 d . . .
O10 O 1.2877(2) 0.0873(2) 0.00088(10) 0.0410(7) Uani 1 1 d . . .
O11 O 1.1227(2) 0.39402(19) -0.06417(10) 0.0417(7) Uani 1 1 d . . .
O12 O 0.9353(2) 0.1000(2) -0.04560(11) 0.0441(8) Uani 1 1 d . . .
O13 O 0.9912(2) 0.70291(18) 0.29246(10) 0.0291(6) Uani 1 1 d . . .
O14 O 0.9638(3) 0.8466(2) 0.22367(11) 0.0521(8) Uani 1 1 d . . .
O15 O 0.8045(2) 0.65070(18) 0.20329(10) 0.0302(6) Uani 1 1 d . . .
O16 O 0.93830(19) 0.52561(17) 0.20020(9) 0.0242(6) Uani 1 1 d . . .
O17 O 0.0068(2) -0.02741(19) 0.38811(11) 0.0373(7) Uani 1 1 d . . .
O18 O -0.2195(2) 0.24439(18) 0.34309(9) 0.0265(6) Uani 1 1 d . . .
O19 O -0.1732(2) 0.1353(2) 0.53081(10) 0.0374(7) Uani 1 1 d . . .
O20 O -0.1147(2) 0.47724(18) 0.34169(10) 0.0305(6) Uani 1 1 d . . .
O21 O -0.0555(3) 0.3895(2) 0.51869(11) 0.0490(8) Uani 1 1 d . . .
O22 O 0.2440(3) 0.5022(2) 0.37005(15) 0.0638(10) Uani 1 1 d . . .
O23 O 0.3762(3) -0.11431(19) -0.01638(11) 0.0459(8) Uani 1 1 d . . .
O24 O 0.2193(3) -0.4135(2) 0.05128(12) 0.0554(9) Uani 1 1 d . . .
O25 O 0.5783(3) -0.3895(2) -0.02846(11) 0.0510(8) Uani 1 1 d . . .
O26 O 0.2813(3) -0.5810(2) 0.20066(12) 0.0500(8) Uani 1 1 d . . .
O27 O 0.6173(2) -0.5774(2) 0.10071(11) 0.0410(7) Uani 1 1 d . . .
O28 O 0.5550(2) -0.46970(18) 0.28021(10) 0.0331(6) Uani 1 1 d . . .
O29 O 0.54697(19) 0.17948(16) 0.31152(9) 0.0212(5) Uani 1 1 d . . .
O30 O 0.6128(2) 0.32045(18) 0.24106(9) 0.0301(6) Uani 1 1 d . . .
O31 O 0.4254(2) 0.19030(18) 0.19305(10) 0.0310(6) Uani 1 1 d . . .
O32 O 0.52680(19) 0.05719(17) 0.16591(9) 0.0243(5) Uani 1 1 d . . .
N1 N 0.7785(2) 0.6983(2) 0.37940(11) 0.0231(7) Uani 1 1 d . . .
N2 N 0.9686(3) 0.3787(2) 0.12852(11) 0.0229(7) Uani 1 1 d . . .
N3 N 0.3067(2) 0.1939(2) 0.36125(11) 0.0202(6) Uani 1 1 d . . .
N4 N 0.4831(2) -0.1518(2) 0.16439(11) 0.0208(6) Uani 1 1 d . . .
C1 C 0.6522(3) 0.9516(3) 0.38359(13) 0.0232(8) Uani 1 1 d . . .
C2 C 0.4506(3) 0.9050(3) 0.46228(13) 0.0221(8) Uani 1 1 d . . .
C3 C 0.4452(3) 0.9362(3) 0.34534(14) 0.0251(8) Uani 1 1 d . . .
C4 C 0.3527(3) 0.6726(3) 0.49554(14) 0.0232(8) Uani 1 1 d . . .
C5 C 0.3260(3) 0.7222(3) 0.38024(14) 0.0239(8) Uani 1 1 d . . .
C6 C 0.4693(3) 0.5587(3) 0.42164(13) 0.0219(8) Uani 1 1 d . . .
C7 C 0.9375(3) 0.1087(3) 0.21231(14) 0.0251(8) Uani 1 1 d . . .
C8 C 1.0955(3) 0.0166(3) 0.14310(14) 0.0252(8) Uani 1 1 d . . .
C9 C 0.8831(3) 0.0276(3) 0.12191(13) 0.0253(8) Uani 1 1 d . . .
C10 C 1.2010(3) 0.1296(3) 0.00860(13) 0.0274(9) Uani 1 1 d . . .
C11 C 1.1032(3) 0.3169(3) -0.03102(14) 0.0277(9) Uani 1 1 d . . .
C12 C 0.9892(3) 0.1370(3) -0.01929(14) 0.0313(9) Uani 1 1 d . . .
C13 C 0.7289(3) 0.6663(3) 0.44189(14) 0.0242(8) Uani 1 1 d . . .
H13A H 0.7863 0.6756 0.4667 0.029 Uiso 1 1 calc R . .
H13B H 0.7157 0.5936 0.4504 0.029 Uiso 1 1 calc R . .
C14 C 0.7058(3) 0.6839(3) 0.33649(14) 0.0243(8) Uani 1 1 d . . .
H14A H 0.6891 0.6118 0.3454 0.029 Uiso 1 1 calc R . .
H14B H 0.7501 0.7017 0.2955 0.029 Uiso 1 1 calc R . .
C15 C 0.8526(3) 0.7877(3) 0.36001(14) 0.0240(8) Uani 1 1 d . . .
H15A H 0.8484 0.8213 0.3937 0.029 Uiso 1 1 calc R . .
H15B H 0.8245 0.8356 0.3257 0.029 Uiso 1 1 calc R . .
C16 C 0.9774(3) 0.7588(3) 0.34084(14) 0.0299(9) Uani 1 1 d . . .
H16A H 1.0228 0.8204 0.3265 0.036 Uiso 1 1 calc R . .
H16B H 1.0079 0.7172 0.3765 0.036 Uiso 1 1 calc R . .
C17 C 0.9859(3) 0.7557(3) 0.23710(15) 0.0321(9) Uani 1 1 d . . .
C18 C 1.0059(3) 0.6898(3) 0.19074(14) 0.0330(10) Uani 1 1 d . . .
H18A H 1.0172 0.7329 0.1493 0.040 Uiso 1 1 calc R . .
H18B H 1.0753 0.6480 0.1965 0.040 Uiso 1 1 calc R . .
C19 C 0.9032(3) 0.6221(3) 0.19863(13) 0.0228(8) Uani 1 1 d . . .
C20 C 0.8465(3) 0.4535(2) 0.20475(13) 0.0235(8) Uani 1 1 d . . .
H20A H 0.7945 0.4811 0.1751 0.028 Uiso 1 1 calc R . .
H20B H 0.8019 0.4389 0.2457 0.028 Uiso 1 1 calc R . .
C21 C 0.9069(3) 0.3584(3) 0.19138(13) 0.0294(9) Uani 1 1 d . . .
H21A H 0.9614 0.3337 0.2201 0.035 Uiso 1 1 calc R . .
H21B H 0.8504 0.3057 0.1969 0.035 Uiso 1 1 calc R . .
C22 C 0.9029(3) 0.3702(2) 0.08247(13) 0.0235(8) Uani 1 1 d . . .
H22A H 0.9366 0.4143 0.0438 0.028 Uiso 1 1 calc R . .
H22B H 0.8251 0.3961 0.0929 0.028 Uiso 1 1 calc R . .
C23 C 1.0883(3) 0.3554(2) 0.11781(14) 0.0262(8) Uani 1 1 d . . .
H23A H 1.1225 0.3661 0.1522 0.031 Uiso 1 1 calc R . .
H23B H 1.1221 0.4048 0.0814 0.031 Uiso 1 1 calc R . .
C24 C -0.0059(3) 0.0525(3) 0.39760(14) 0.0242(8) Uani 1 1 d . . .
C25 C -0.1450(3) 0.2180(3) 0.37000(13) 0.0201(8) Uani 1 1 d . . .
C26 C -0.1149(3) 0.1518(3) 0.48389(14) 0.0238(8) Uani 1 1 d . . .
C27 C -0.0437(3) 0.4276(3) 0.36403(14) 0.0221(8) Uani 1 1 d . . .
C28 C -0.0071(3) 0.3739(3) 0.47392(15) 0.0311(9) Uani 1 1 d . . .
C29 C 0.1760(3) 0.4395(3) 0.38314(17) 0.0343(9) Uani 1 1 d . . .
C30 C 0.3959(3) -0.1878(3) 0.01706(14) 0.0280(9) Uani 1 1 d . . .
C31 C 0.2989(4) -0.3731(3) 0.05650(15) 0.0354(10) Uani 1 1 d . . .
C32 C 0.5170(4) -0.3593(3) 0.00796(15) 0.0342(10) Uani 1 1 d . . .
C33 C 0.3560(3) -0.5239(3) 0.18463(15) 0.0301(9) Uani 1 1 d . . .
C34 C 0.5618(3) -0.5221(3) 0.12524(14) 0.0285(9) Uani 1 1 d . . .
C35 C 0.5224(3) -0.4562(2) 0.23403(14) 0.0220(8) Uani 1 1 d . . .
C36 C 0.2610(3) 0.1449(3) 0.42273(13) 0.0223(8) Uani 1 1 d . . .
H36A H 0.3207 0.1445 0.4482 0.027 Uiso 1 1 calc R . .
H36B H 0.2473 0.0743 0.4236 0.027 Uiso 1 1 calc R . .
C37 C 0.2323(3) 0.1969(2) 0.31650(13) 0.0200(7) Uani 1 1 d . . .
H37A H 0.2173 0.1270 0.3162 0.024 Uiso 1 1 calc R . .
H37B H 0.2743 0.2281 0.2764 0.024 Uiso 1 1 calc R . .
C38 C 0.3863(3) 0.2774(2) 0.35227(14) 0.0229(8) Uani 1 1 d . . .
H38A H 0.3619 0.3159 0.3833 0.028 Uiso 1 1 calc R . .
H38B H 0.3829 0.3229 0.3122 0.028 Uiso 1 1 calc R . .
C39 C 0.5084(3) 0.2402(3) 0.35628(13) 0.0234(8) Uani 1 1 d . . .
H39A H 0.5588 0.2982 0.3487 0.028 Uiso 1 1 calc R . .
H39B H 0.5135 0.1993 0.3974 0.028 Uiso 1 1 calc R . .
C40 C 0.5946(3) 0.2311(3) 0.25561(14) 0.0220(8) Uani 1 1 d . . .
C41 C 0.6226(3) 0.1588(3) 0.21259(13) 0.0253(8) Uani 1 1 d . . .
H41A H 0.6800 0.1888 0.1779 0.030 Uiso 1 1 calc R . .
H41B H 0.6542 0.0948 0.2344 0.030 Uiso 1 1 calc R . .
C42 C 0.5124(3) 0.1394(3) 0.18980(13) 0.0230(8) Uani 1 1 d . . .
C43 C 0.4250(3) 0.0304(3) 0.14372(14) 0.0255(8) Uani 1 1 d . . .
H43A H 0.4017 0.0869 0.1122 0.031 Uiso 1 1 calc R . .
H43B H 0.3611 0.0151 0.1773 0.031 Uiso 1 1 calc R . .
C44 C 0.4562(3) -0.0619(2) 0.11756(14) 0.0249(8) Uani 1 1 d . . .
H44A H 0.3920 -0.0770 0.0988 0.030 Uiso 1 1 calc R . .
H44B H 0.5228 -0.0466 0.0856 0.030 Uiso 1 1 calc R . .
C45 C 0.3870(3) -0.2115(2) 0.19800(13) 0.0229(8) Uani 1 1 d . . .
H45A H 0.3227 -0.1652 0.2052 0.028 Uiso 1 1 calc R . .
H45B H 0.4073 -0.2460 0.2379 0.028 Uiso 1 1 calc R . .
C46 C 0.5868(3) -0.2081(2) 0.15327(13) 0.0232(8) Uani 1 1 d . . .
H46A H 0.6085 -0.2424 0.1929 0.028 Uiso 1 1 calc R . .
H46B H 0.6471 -0.1597 0.1328 0.028 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0153(3) 0.0154(3) 0.0189(2) -0.00723(18) -0.00189(17) 0.0004(2)
Fe2 0.0121(3) 0.0171(3) 0.0201(2) -0.00571(18) -0.00294(17) 0.0000(2)
Fe3 0.0185(3) 0.0147(3) 0.0191(2) -0.00459(18) -0.00338(18) 0.0002(2)
Fe4 0.0270(3) 0.0161(3) 0.0194(2) -0.00567(18) -0.00011(19) 0.0036(2)
Fe5 0.0120(3) 0.0167(3) 0.0204(2) -0.00497(18) -0.00438(17) -0.0003(2)
Fe6 0.0155(3) 0.0168(3) 0.0246(2) -0.01054(19) -0.00613(18) 0.0021(2)
Fe7 0.0260(3) 0.0179(3) 0.0231(2) -0.00439(19) -0.00945(19) -0.0021(2)
Fe8 0.0200(3) 0.0172(3) 0.0254(2) -0.00476(19) -0.00947(19) 0.0002(2)
S1 0.0155(5) 0.0204(5) 0.0191(4) -0.0073(3) -0.0047(3) 0.0010(4)
S2 0.0151(5) 0.0232(5) 0.0179(4) -0.0104(3) -0.0021(3) -0.0009(4)
S3 0.0208(5) 0.0184(5) 0.0217(4) -0.0073(3) -0.0069(3) 0.0037(4)
S4 0.0185(5) 0.0198(5) 0.0285(4) -0.0073(3) -0.0045(3) 0.0003(4)
S5 0.0150(5) 0.0218(5) 0.0212(4) -0.0069(3) -0.0066(3) 0.0016(4)
S6 0.0128(5) 0.0186(5) 0.0195(4) -0.0070(3) -0.0044(3) 0.0014(3)
S7 0.0152(5) 0.0226(5) 0.0275(4) -0.0022(3) -0.0051(3) 0.0000(4)
S8 0.0165(5) 0.0226(5) 0.0256(4) -0.0108(3) -0.0013(3) -0.0009(4)
O1 0.0275(18) 0.0253(16) 0.0540(16) -0.0143(12) 0.0020(12) -0.0083(13)
O2 0.0330(18) 0.0352(16) 0.0296(13) -0.0192(11) 0.0003(11) 0.0054(13)
O3 0.044(2) 0.0302(16) 0.0437(16) -0.0069(12) -0.0208(13) 0.0091(14)
O4 0.0255(17) 0.0478(18) 0.0292(14) -0.0015(11) 0.0038(11) 0.0066(13)
O5 0.0186(17) 0.0510(18) 0.0369(14) -0.0071(12) -0.0130(11) 0.0013(13)
O6 0.048(2) 0.0216(16) 0.0373(14) -0.0056(11) -0.0110(12) 0.0044(13)
O7 0.063(2) 0.0387(17) 0.0204(13) -0.0069(11) 0.0006(12) -0.0008(15)
O8 0.0285(19) 0.0265(16) 0.0548(16) -0.0073(12) -0.0181(12) 0.0122(14)
O9 0.0368(19) 0.0312(16) 0.0549(17) -0.0140(13) -0.0113(12) -0.0129(14)
O10 0.039(2) 0.0351(17) 0.0418(15) -0.0066(12) 0.0067(12) 0.0149(15)
O11 0.058(2) 0.0245(16) 0.0331(14) -0.0004(12) 0.0107(12) 0.0032(14)
O12 0.061(2) 0.0397(17) 0.0412(15) -0.0242(13) -0.0152(13) 0.0030(15)
O13 0.0247(16) 0.0309(15) 0.0327(13) -0.0133(11) 0.0011(10) 0.0008(12)
O14 0.075(3) 0.0301(18) 0.0458(17) -0.0065(13) 0.0049(14) -0.0046(17)
O15 0.0267(18) 0.0319(16) 0.0372(14) -0.0193(11) -0.0066(11) 0.0087(13)
O16 0.0220(16) 0.0256(14) 0.0285(12) -0.0141(10) -0.0030(9) 0.0013(11)
O17 0.042(2) 0.0193(15) 0.0567(16) -0.0124(12) -0.0222(13) 0.0029(13)
O18 0.0186(16) 0.0304(15) 0.0322(13) -0.0074(11) -0.0098(10) 0.0022(12)
O19 0.0217(17) 0.0551(19) 0.0273(14) 0.0023(12) 0.0002(11) 0.0063(13)
O20 0.0323(18) 0.0254(15) 0.0348(14) -0.0076(11) -0.0114(11) 0.0105(13)
O21 0.061(2) 0.058(2) 0.0340(15) -0.0265(14) -0.0086(13) 0.0226(16)
O22 0.029(2) 0.0307(19) 0.138(3) -0.0293(18) -0.0148(18) -0.0060(16)
O23 0.082(3) 0.0219(16) 0.0309(15) -0.0002(12) -0.0098(13) 0.0017(15)
O24 0.060(2) 0.0481(19) 0.0607(18) 0.0078(14) -0.0389(16) -0.0287(18)
O25 0.062(2) 0.058(2) 0.0424(16) -0.0313(15) -0.0091(14) 0.0111(17)
O26 0.049(2) 0.0350(18) 0.0634(18) 0.0085(14) -0.0262(15) -0.0194(16)
O27 0.045(2) 0.0439(18) 0.0437(15) -0.0261(13) -0.0185(13) 0.0171(15)
O28 0.0382(18) 0.0322(15) 0.0349(14) -0.0126(11) -0.0182(11) 0.0053(13)
O29 0.0161(15) 0.0186(13) 0.0291(12) -0.0083(10) -0.0005(9) 0.0009(10)
O30 0.0392(19) 0.0187(15) 0.0324(13) -0.0029(10) -0.0087(11) -0.0033(12)
O31 0.0258(17) 0.0312(16) 0.0430(14) -0.0206(12) -0.0110(11) 0.0107(13)
O32 0.0202(15) 0.0239(14) 0.0339(13) -0.0166(10) -0.0053(10) 0.0021(11)
N1 0.0094(17) 0.0342(19) 0.0328(15) -0.0203(13) -0.0053(11) 0.0000(13)
N2 0.029(2) 0.0223(17) 0.0207(14) -0.0106(12) -0.0065(12) 0.0041(14)
N3 0.0110(17) 0.0258(17) 0.0251(14) -0.0071(12) -0.0049(11) -0.0009(13)
N4 0.0178(18) 0.0195(16) 0.0250(14) -0.0076(11) -0.0005(11) 0.0038(13)
C1 0.024(2) 0.021(2) 0.0273(18) -0.0117(14) -0.0011(14) 0.0032(17)
C2 0.022(2) 0.019(2) 0.0270(18) -0.0076(14) -0.0085(14) 0.0033(16)
C3 0.033(3) 0.0180(19) 0.0272(19) -0.0104(15) -0.0050(15) -0.0011(17)
C4 0.018(2) 0.020(2) 0.0319(19) -0.0064(14) -0.0055(15) 0.0014(16)
C5 0.017(2) 0.028(2) 0.0264(18) -0.0083(15) 0.0001(14) -0.0025(16)
C6 0.022(2) 0.020(2) 0.0224(17) -0.0009(13) -0.0066(13) -0.0049(16)
C7 0.027(2) 0.019(2) 0.030(2) -0.0071(14) -0.0050(15) 0.0003(16)
C8 0.029(3) 0.020(2) 0.0283(18) -0.0063(14) -0.0076(15) -0.0012(18)
C9 0.029(2) 0.021(2) 0.0243(18) -0.0025(14) -0.0065(14) 0.0056(17)
C10 0.031(3) 0.024(2) 0.0248(18) -0.0068(14) 0.0036(15) 0.0047(18)
C11 0.035(3) 0.023(2) 0.0221(18) -0.0071(15) 0.0057(14) 0.0048(17)
C12 0.042(3) 0.028(2) 0.0243(18) -0.0111(15) -0.0011(15) 0.0071(18)
C13 0.014(2) 0.027(2) 0.0366(19) -0.0141(15) -0.0115(14) 0.0050(16)
C14 0.011(2) 0.037(2) 0.0313(18) -0.0217(16) -0.0021(13) 0.0021(16)
C15 0.020(2) 0.029(2) 0.0288(18) -0.0172(15) -0.0048(14) 0.0005(16)
C16 0.018(2) 0.048(3) 0.0301(19) -0.0214(17) -0.0035(14) -0.0030(18)
C17 0.036(3) 0.027(2) 0.031(2) -0.0049(16) 0.0033(16) -0.0125(19)
C18 0.037(3) 0.031(2) 0.0313(19) -0.0150(16) 0.0090(15) -0.0089(19)
C19 0.023(2) 0.030(2) 0.0192(17) -0.0150(14) -0.0001(13) 0.0008(17)
C20 0.024(2) 0.026(2) 0.0231(17) -0.0113(14) -0.0029(13) -0.0013(16)
C21 0.043(3) 0.022(2) 0.0256(18) -0.0092(15) -0.0060(15) -0.0007(18)
C22 0.028(2) 0.0161(19) 0.0278(18) -0.0082(14) -0.0063(14) 0.0071(16)
C23 0.033(3) 0.016(2) 0.0340(19) -0.0120(15) -0.0087(15) -0.0005(17)
C24 0.019(2) 0.024(2) 0.0308(18) -0.0036(15) -0.0117(14) -0.0004(16)
C25 0.015(2) 0.025(2) 0.0209(16) -0.0082(14) -0.0009(13) -0.0043(16)
C26 0.014(2) 0.028(2) 0.0303(19) -0.0055(15) -0.0093(15) -0.0003(16)
C27 0.024(2) 0.019(2) 0.0253(17) -0.0101(14) -0.0037(14) 0.0001(17)
C28 0.036(3) 0.031(2) 0.031(2) -0.0126(16) -0.0154(16) 0.0101(19)
C29 0.028(3) 0.021(2) 0.060(2) -0.0196(18) -0.0132(18) 0.0057(19)
C30 0.036(3) 0.021(2) 0.0276(19) -0.0079(16) -0.0044(15) -0.0053(18)
C31 0.053(3) 0.021(2) 0.034(2) 0.0038(15) -0.0265(18) -0.001(2)
C32 0.044(3) 0.030(2) 0.034(2) -0.0122(17) -0.0173(17) 0.001(2)
C33 0.034(3) 0.021(2) 0.035(2) 0.0009(15) -0.0174(16) -0.0017(18)
C34 0.030(3) 0.029(2) 0.0307(19) -0.0067(16) -0.0177(15) -0.0025(18)
C35 0.021(2) 0.0181(19) 0.0288(18) -0.0064(14) -0.0071(14) -0.0008(15)
C36 0.014(2) 0.023(2) 0.0333(19) -0.0101(15) -0.0097(14) 0.0028(15)
C37 0.013(2) 0.025(2) 0.0237(16) -0.0114(14) -0.0018(12) 0.0030(15)
C38 0.015(2) 0.026(2) 0.0321(18) -0.0128(15) -0.0063(14) -0.0009(16)
C39 0.019(2) 0.030(2) 0.0241(17) -0.0105(14) -0.0046(13) -0.0015(16)
C40 0.010(2) 0.028(2) 0.0322(19) -0.0121(15) -0.0096(14) 0.0015(16)
C41 0.017(2) 0.031(2) 0.0315(18) -0.0157(15) -0.0017(14) 0.0007(16)
C42 0.025(2) 0.021(2) 0.0243(17) -0.0084(14) 0.0008(13) -0.0018(17)
C43 0.020(2) 0.028(2) 0.0330(19) -0.0143(15) -0.0095(14) 0.0045(16)
C44 0.028(2) 0.022(2) 0.0266(18) -0.0084(14) -0.0035(14) -0.0017(16)
C45 0.020(2) 0.026(2) 0.0237(17) -0.0084(14) -0.0045(13) 0.0043(16)
C46 0.021(2) 0.025(2) 0.0275(18) -0.0125(14) -0.0051(14) -0.0027(16)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.788(3) . ?
Fe1 C3 1.794(4) . ?
Fe1 C1 1.806(3) . ?
Fe1 S1 2.2616(12) . ?
Fe1 S2 2.2710(10) . ?
Fe1 Fe2 2.5043(9) . ?
Fe2 C6 1.795(3) . ?
Fe2 C4 1.797(3) . ?
Fe2 C5 1.802(4) . ?
Fe2 S2 2.2636(12) . ?
Fe2 S1 2.2645(10) . ?
Fe3 C8 1.791(4) . ?
Fe3 C7 1.800(3) . ?
Fe3 C9 1.810(3) . ?
Fe3 S4 2.2570(12) . ?
Fe3 S3 2.2731(13) . ?
Fe3 Fe4 2.5013(11) . ?
Fe4 C11 1.793(4) . ?
Fe4 C12 1.793(3) . ?
Fe4 C10 1.794(4) . ?
Fe4 S4 2.2637(10) . ?
Fe4 S3 2.2656(12) . ?
Fe5 C26 1.792(3) . ?
Fe5 C24 1.795(4) . ?
Fe5 C25 1.797(4) . ?
Fe5 S6 2.2622(12) . ?
Fe5 S5 2.2631(10) . ?
Fe5 Fe6 2.4994(9) . ?
Fe6 C28 1.787(3) . ?
Fe6 C27 1.794(4) . ?
Fe6 C29 1.795(4) . ?
Fe6 S6 2.2675(9) . ?
Fe6 S5 2.2745(12) . ?
Fe7 C31 1.797(4) . ?
Fe7 C32 1.800(4) . ?
Fe7 C30 1.805(4) . ?
Fe7 S8 2.2659(11) . ?
Fe7 S7 2.2735(11) . ?
Fe7 Fe8 2.4982(11) . ?
Fe8 C33 1.780(4) . ?
Fe8 C34 1.792(4) . ?
Fe8 C35 1.801(3) . ?
Fe8 S7 2.2620(12) . ?
Fe8 S8 2.2652(13) . ?
S1 C13 1.868(3) . ?
S2 C14 1.862(3) . ?
S3 C22 1.873(3) . ?
S4 C23 1.872(3) . ?
S5 C36 1.861(3) . ?
S6 C37 1.870(3) . ?
S7 C45 1.880(3) . ?
S8 C46 1.870(3) . ?
O1 C1 1.143(4) . ?
O2 C2 1.142(4) . ?
O3 C3 1.147(4) . ?
O4 C4 1.144(4) . ?
O5 C5 1.138(4) . ?
O6 C6 1.140(4) . ?
O7 C7 1.140(3) . ?
O8 C8 1.142(4) . ?
O9 C9 1.130(4) . ?
O10 C10 1.145(4) . ?
O11 C11 1.138(4) . ?
O12 C12 1.137(4) . ?
O13 C17 1.292(4) . ?
O13 C16 1.457(3) . ?
O14 C17 1.214(5) . ?
O15 C19 1.192(4) . ?
O16 C19 1.338(4) . ?
O16 C20 1.463(3) . ?
O17 C24 1.147(4) . ?
O18 C25 1.132(4) . ?
O19 C26 1.147(4) . ?
O20 C27 1.140(4) . ?
O21 C28 1.140(4) . ?
O22 C29 1.146(4) . ?
O23 C30 1.130(4) . ?
O24 C31 1.139(4) . ?
O25 C32 1.142(5) . ?
O26 C33 1.152(4) . ?
O27 C34 1.148(4) . ?
O28 C35 1.138(3) . ?
O29 C40 1.339(4) . ?
O29 C39 1.455(3) . ?
O30 C40 1.193(4) . ?
O31 C42 1.197(4) . ?
O32 C42 1.339(4) . ?
O32 C43 1.455(3) . ?
N1 C13 1.413(4) . ?
N1 C14 1.437(3) . ?
N1 C15 1.463(4) . ?
N2 C23 1.413(4) . ?
N2 C22 1.415(4) . ?
N2 C21 1.459(4) . ?
N3 C36 1.421(4) . ?
N3 C37 1.425(4) . ?
N3 C38 1.456(4) . ?
N4 C46 1.416(4) . ?
N4 C45 1.423(4) . ?
N4 C44 1.461(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.512(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.516(4) . ?
C18 C19 1.510(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.503(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.495(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.527(4) . ?
C41 C42 1.517(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 C44 1.509(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
C2 Fe1 C3 92.43(15) . . ?
C2 Fe1 C1 98.55(14) . . ?
C3 Fe1 C1 98.39(16) . . ?
C2 Fe1 S1 86.77(11) . . ?
C3 Fe1 S1 157.46(11) . . ?
C1 Fe1 S1 104.00(12) . . ?
C2 Fe1 S2 151.11(10) . . ?
C3 Fe1 S2 85.56(10) . . ?
C1 Fe1 S2 110.27(10) . . ?
S1 Fe1 S2 84.38(4) . . ?
C2 Fe1 Fe2 96.14(11) . . ?
C3 Fe1 Fe2 101.34(10) . . ?
C1 Fe1 Fe2 154.79(12) . . ?
S1 Fe1 Fe2 56.46(3) . . ?
S2 Fe1 Fe2 56.34(3) . . ?
C6 Fe2 C4 97.65(15) . . ?
C6 Fe2 C5 100.43(15) . . ?
C4 Fe2 C5 92.30(15) . . ?
C6 Fe2 S2 97.12(10) . . ?
C4 Fe2 S2 164.88(10) . . ?
C5 Fe2 S2 88.18(10) . . ?
C6 Fe2 S1 105.12(11) . . ?
C4 Fe2 S1 88.57(10) . . ?
C5 Fe2 S1 154.09(11) . . ?
S2 Fe2 S1 84.49(4) . . ?
C6 Fe2 Fe1 146.49(11) . . ?
C4 Fe2 Fe1 108.47(10) . . ?
C5 Fe2 Fe1 99.15(11) . . ?
S2 Fe2 Fe1 56.62(3) . . ?
S1 Fe2 Fe1 56.35(3) . . ?
C8 Fe3 C7 96.61(16) . . ?
C8 Fe3 C9 91.92(15) . . ?
C7 Fe3 C9 97.32(14) . . ?
C8 Fe3 S4 85.90(11) . . ?
C7 Fe3 S4 104.20(10) . . ?
C9 Fe3 S4 158.47(10) . . ?
C8 Fe3 S3 151.24(10) . . ?
C7 Fe3 S3 112.09(12) . . ?
C9 Fe3 S3 86.49(11) . . ?
S4 Fe3 S3 85.25(4) . . ?
C8 Fe3 Fe4 96.22(11) . . ?
C7 Fe3 Fe4 155.87(10) . . ?
C9 Fe3 Fe4 102.59(10) . . ?
S4 Fe3 Fe4 56.53(4) . . ?
S3 Fe3 Fe4 56.41(3) . . ?
C11 Fe4 C12 101.18(15) . . ?
C11 Fe4 C10 98.77(16) . . ?
C12 Fe4 C10 94.63(16) . . ?
C11 Fe4 S4 100.80(11) . . ?
C12 Fe4 S4 157.37(11) . . ?
C10 Fe4 S4 87.28(10) . . ?
C11 Fe4 S3 100.24(12) . . ?
C12 Fe4 S3 85.61(12) . . ?
C10 Fe4 S3 160.57(11) . . ?
S4 Fe4 S3 85.27(4) . . ?
C11 Fe4 Fe3 145.74(10) . . ?
C12 Fe4 Fe3 101.64(11) . . ?
C10 Fe4 Fe3 104.47(11) . . ?
S4 Fe4 Fe3 56.28(3) . . ?
S3 Fe4 Fe3 56.70(4) . . ?
C26 Fe5 C24 99.79(15) . . ?
C26 Fe5 C25 92.27(15) . . ?
C24 Fe5 C25 97.25(14) . . ?
C26 Fe5 S6 160.59(11) . . ?
C24 Fe5 S6 99.53(11) . . ?
C25 Fe5 S6 87.08(10) . . ?
C26 Fe5 S5 88.52(10) . . ?
C24 Fe5 S5 105.49(11) . . ?
C25 Fe5 S5 156.77(10) . . ?
S6 Fe5 S5 84.60(4) . . ?
C26 Fe5 Fe6 104.64(10) . . ?
C24 Fe5 Fe6 148.84(11) . . ?
C25 Fe5 Fe6 100.75(10) . . ?
S6 Fe5 Fe6 56.61(3) . . ?
S5 Fe5 Fe6 56.79(4) . . ?
C28 Fe6 C27 89.14(16) . . ?
C28 Fe6 C29 100.07(16) . . ?
C27 Fe6 C29 96.95(16) . . ?
C28 Fe6 S6 155.38(12) . . ?
C27 Fe6 S6 88.16(10) . . ?
C29 Fe6 S6 104.54(11) . . ?
C28 Fe6 S5 87.21(12) . . ?
C27 Fe6 S5 153.06(11) . . ?
C29 Fe6 S5 109.97(13) . . ?
S6 Fe6 S5 84.22(4) . . ?
C28 Fe6 Fe5 99.87(12) . . ?
C27 Fe6 Fe5 98.18(10) . . ?
C29 Fe6 Fe5 155.05(12) . . ?
S6 Fe6 Fe5 56.41(3) . . ?
S5 Fe6 Fe5 56.36(3) . . ?
C31 Fe7 C32 93.00(16) . . ?
C31 Fe7 C30 96.81(15) . . ?
C32 Fe7 C30 96.03(16) . . ?
C31 Fe7 S8 152.93(11) . . ?
C32 Fe7 S8 85.01(12) . . ?
C30 Fe7 S8 110.26(11) . . ?
C31 Fe7 S7 87.33(12) . . ?
C32 Fe7 S7 156.32(13) . . ?
C30 Fe7 S7 107.46(11) . . ?
S8 Fe7 S7 84.06(4) . . ?
C31 Fe7 Fe8 97.59(11) . . ?
C32 Fe7 Fe8 100.23(13) . . ?
C30 Fe7 Fe8 157.62(9) . . ?
S8 Fe7 Fe8 56.53(4) . . ?
S7 Fe7 Fe8 56.36(3) . . ?
C33 Fe8 C34 91.69(16) . . ?
C33 Fe8 C35 97.27(14) . . ?
C34 Fe8 C35 101.29(15) . . ?
C33 Fe8 S7 87.35(13) . . ?
C34 Fe8 S7 154.05(11) . . ?
C35 Fe8 S7 104.56(11) . . ?
C33 Fe8 S8 163.21(11) . . ?
C34 Fe8 S8 89.46(11) . . ?
C35 Fe8 S8 98.92(10) . . ?
S7 Fe8 S8 84.34(4) . . ?
C33 Fe8 Fe7 106.77(11) . . ?
C34 Fe8 Fe7 99.03(11) . . ?
C35 Fe8 Fe7 147.86(10) . . ?
S7 Fe8 Fe7 56.80(3) . . ?
S8 Fe8 Fe7 56.55(3) . . ?
C13 S1 Fe1 113.71(11) . . ?
C13 S1 Fe2 109.52(9) . . ?
Fe1 S1 Fe2 67.19(4) . . ?
C14 S2 Fe2 108.22(11) . . ?
C14 S2 Fe1 114.65(9) . . ?
Fe2 S2 Fe1 67.05(3) . . ?
C22 S3 Fe4 106.71(12) . . ?
C22 S3 Fe3 114.39(10) . . ?
Fe4 S3 Fe3 66.89(4) . . ?
C23 S4 Fe3 112.62(12) . . ?
C23 S4 Fe4 109.79(11) . . ?
Fe3 S4 Fe4 67.19(4) . . ?
C36 S5 Fe5 109.40(9) . . ?
C36 S5 Fe6 114.19(11) . . ?
Fe5 S5 Fe6 66.85(4) . . ?
C37 S6 Fe5 109.02(11) . . ?
C37 S6 Fe6 114.61(9) . . ?
Fe5 S6 Fe6 66.98(3) . . ?
C45 S7 Fe8 109.00(11) . . ?
C45 S7 Fe7 114.94(10) . . ?
Fe8 S7 Fe7 66.85(4) . . ?
C46 S8 Fe8 108.95(11) . . ?
C46 S8 Fe7 114.58(12) . . ?
Fe8 S8 Fe7 66.92(4) . . ?
C17 O13 C16 116.9(3) . . ?
C19 O16 C20 115.6(3) . . ?
C40 O29 C39 116.0(2) . . ?
C42 O32 C43 114.5(3) . . ?
C13 N1 C14 114.3(3) . . ?
C13 N1 C15 119.4(2) . . ?
C14 N1 C15 116.7(3) . . ?
C23 N2 C22 116.5(2) . . ?
C23 N2 C21 119.9(3) . . ?
C22 N2 C21 116.0(3) . . ?
C36 N3 C37 115.4(3) . . ?
C36 N3 C38 117.7(2) . . ?
C37 N3 C38 118.9(3) . . ?
C46 N4 C45 114.8(3) . . ?
C46 N4 C44 119.2(3) . . ?
C45 N4 C44 116.1(3) . . ?
O1 C1 Fe1 176.7(3) . . ?
O2 C2 Fe1 178.5(3) . . ?
O3 C3 Fe1 177.5(3) . . ?
O4 C4 Fe2 178.1(3) . . ?
O5 C5 Fe2 179.1(3) . . ?
O6 C6 Fe2 179.0(3) . . ?
O7 C7 Fe3 176.9(3) . . ?
O8 C8 Fe3 177.9(3) . . ?
O9 C9 Fe3 179.3(3) . . ?
O10 C10 Fe4 177.1(3) . . ?
O11 C11 Fe4 177.3(3) . . ?
O12 C12 Fe4 177.3(3) . . ?
N1 C13 S1 118.9(2) . . ?
N1 C13 H13A 107.6 . . ?
S1 C13 H13A 107.6 . . ?
N1 C13 H13B 107.6 . . ?
S1 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
N1 C14 S2 117.7(2) . . ?
N1 C14 H14A 107.9 . . ?
S2 C14 H14A 107.9 . . ?
N1 C14 H14B 107.9 . . ?
S2 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
N1 C15 C16 111.7(3) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
O13 C16 C15 113.0(2) . . ?
O13 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
O13 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O14 C17 O13 124.5(3) . . ?
O14 C17 C18 123.6(3) . . ?
O13 C17 C18 111.9(3) . . ?
C19 C18 C17 110.1(3) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O15 C19 O16 124.8(3) . . ?
O15 C19 C18 124.6(3) . . ?
O16 C19 C18 110.6(3) . . ?
O16 C20 C21 105.9(3) . . ?
O16 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
O16 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
N2 C21 C20 110.7(3) . . ?
N2 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 S3 116.5(2) . . ?
N2 C22 H22A 108.2 . . ?
S3 C22 H22A 108.2 . . ?
N2 C22 H22B 108.2 . . ?
S3 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
N2 C23 S4 118.7(2) . . ?
N2 C23 H23A 107.6 . . ?
S4 C23 H23A 107.6 . . ?
N2 C23 H23B 107.6 . . ?
S4 C23 H23B 107.6 . . ?
H23A C23 H23B 107.1 . . ?
O17 C24 Fe5 178.6(3) . . ?
O18 C25 Fe5 178.2(3) . . ?
O19 C26 Fe5 179.5(3) . . ?
O20 C27 Fe6 176.8(3) . . ?
O21 C28 Fe6 177.3(3) . . ?
O22 C29 Fe6 176.3(4) . . ?
O23 C30 Fe7 175.5(3) . . ?
O24 C31 Fe7 178.9(3) . . ?
O25 C32 Fe7 178.2(3) . . ?
O26 C33 Fe8 179.2(3) . . ?
O27 C34 Fe8 177.4(3) . . ?
O28 C35 Fe8 179.9(4) . . ?
N3 C36 S5 118.6(2) . . ?
N3 C36 H36A 107.7 . . ?
S5 C36 H36A 107.7 . . ?
N3 C36 H36B 107.7 . . ?
S5 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
N3 C37 S6 117.9(2) . . ?
N3 C37 H37A 107.8 . . ?
S6 C37 H37A 107.8 . . ?
N3 C37 H37B 107.8 . . ?
S6 C37 H37B 107.8 . . ?
H37A C37 H37B 107.2 . . ?
N3 C38 C39 112.2(3) . . ?
N3 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N3 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O29 C39 C38 110.7(2) . . ?
O29 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
O29 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O30 C40 O29 125.5(3) . . ?
O30 C40 C41 124.5(3) . . ?
O29 C40 C41 110.0(3) . . ?
C42 C41 C40 108.9(3) . . ?
C42 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O31 C42 O32 125.3(3) . . ?
O31 C42 C41 124.7(3) . . ?
O32 C42 C41 110.0(3) . . ?
O32 C43 C44 107.8(3) . . ?
O32 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O32 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.5 . . ?
N4 C44 C43 112.4(2) . . ?
N4 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
N4 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
N4 C45 S7 117.7(2) . . ?
N4 C45 H45A 107.9 . . ?
S7 C45 H45A 107.9 . . ?
N4 C45 H45B 107.9 . . ?
S7 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
N4 C46 S8 118.9(2) . . ?
N4 C46 H46A 107.6 . . ?
S8 C46 H46A 107.6 . . ?
N4 C46 H46B 107.6 . . ?
S8 C46 H46B 107.6 . . ?
H46A C46 H46B 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.097

# Attachment '- Compound 3 (r90104c).cif'

data_r90104c
_database_code_depnum_ccdc_archive 'CCDC 783284'
#TrackingRef '- Compound 3 (r90104c).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 Fe2 N O9 P S2'
_chemical_formula_weight         779.36

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   9.6024(19)
_cell_length_b                   13.745(3)
_cell_length_c                   26.295(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                90.00
_cell_volume                     3427.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4562
_cell_measurement_theta_min      1.568
_cell_measurement_theta_max      27.136

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24433
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6044
_reflns_number_gt                4029
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.82888(7) 0.42642(5) 0.05966(2) 0.02959(19) Uani 1 1 d . . .
Fe2 Fe 0.81163(6) 0.24591(5) 0.07396(2) 0.02403(18) Uani 1 1 d . . .
S1 S 1.00409(11) 0.31966(9) 0.05087(4) 0.0267(3) Uani 1 1 d . . .
S2 S 0.83901(12) 0.35754(9) 0.13801(4) 0.0283(3) Uani 1 1 d . . .
P1 P 0.87431(11) 0.10713(9) 0.11518(4) 0.0234(3) Uani 1 1 d . . .
O1 O 0.9671(4) 0.6135(3) 0.09178(13) 0.0503(10) Uani 1 1 d . . .
O2 O 0.7665(3) 0.4378(3) -0.05317(11) 0.0564(12) Uani 1 1 d . . .
O3 O 0.5327(4) 0.4764(3) 0.06348(13) 0.0561(11) Uani 1 1 d . . .
O4 O 0.7709(3) 0.1631(3) -0.02992(10) 0.0422(9) Uani 1 1 d . . .
O5 O 0.5113(3) 0.2417(3) 0.08171(11) 0.0401(9) Uani 1 1 d . . .
O6 O 1.2806(3) 0.3702(3) 0.25240(10) 0.0390(9) Uani 1 1 d . . .
O7 O 1.4788(4) 0.2934(3) 0.28833(12) 0.0513(10) Uani 1 1 d . . .
O8 O 1.1150(4) 0.2003(3) 0.29247(12) 0.0637(12) Uani 1 1 d . . .
O9 O 1.0512(4) 0.3075(3) 0.34975(12) 0.0525(11) Uani 1 1 d . . .
N1 N 1.1194(4) 0.4039(3) 0.14255(12) 0.0298(10) Uani 1 1 d . . .
C1 C 0.9180(5) 0.5408(4) 0.07845(18) 0.0372(13) Uani 1 1 d . . .
C2 C 0.7937(5) 0.4356(4) -0.00889(18) 0.0394(13) Uani 1 1 d . . .
C3 C 0.6495(5) 0.4586(4) 0.06250(17) 0.0392(13) Uani 1 1 d . . .
C4 C 0.7854(4) 0.1944(4) 0.01142(15) 0.0300(12) Uani 1 1 d . . .
C5 C 0.6303(5) 0.2406(4) 0.07921(14) 0.0289(11) Uani 1 1 d . . .
C6 C 1.1524(4) 0.3378(4) 0.10348(14) 0.0300(12) Uani 1 1 d . . .
H6A H 1.1794 0.2754 0.1193 0.036 Uiso 1 1 calc R . .
H6B H 1.2325 0.3630 0.0893 0.036 Uiso 1 1 calc R . .
C7 C 1.0195(4) 0.3645(4) 0.17313(14) 0.0280(11) Uani 1 1 d . . .
H7A H 1.0199 0.4049 0.2034 0.034 Uiso 1 1 calc R . .
H7B H 1.0499 0.2998 0.1847 0.034 Uiso 1 1 calc R . .
C8 C 1.2426(5) 0.4542(4) 0.17142(16) 0.0413(14) Uani 1 1 d . . .
H8A H 1.2087 0.5056 0.1916 0.050 Uiso 1 1 calc R . .
H8B H 1.2940 0.4848 0.1468 0.050 Uiso 1 1 calc R . .
C9 C 1.3457(5) 0.3919(4) 0.20750(16) 0.0425(14) Uani 1 1 d . . .
H9A H 1.3659 0.3322 0.1904 0.051 Uiso 1 1 calc R . .
H9B H 1.4335 0.4268 0.2176 0.051 Uiso 1 1 calc R . .
C10 C 1.3620(6) 0.3202(4) 0.29032(17) 0.0382(13) Uani 1 1 d . . .
C11 C 1.2869(5) 0.3101(4) 0.33628(15) 0.0400(14) Uani 1 1 d . . .
H11A H 1.3439 0.2706 0.3622 0.048 Uiso 1 1 calc R . .
H11B H 1.2766 0.3739 0.3510 0.048 Uiso 1 1 calc R . .
C12 C 1.1438(6) 0.2642(4) 0.32266(17) 0.0424(14) Uani 1 1 d . . .
C13 C 0.9063(6) 0.2679(5) 0.34236(19) 0.0600(18) Uani 1 1 d . . .
H13A H 0.8424 0.3151 0.3536 0.072 Uiso 1 1 calc R . .
H13B H 0.8749 0.2543 0.3062 0.072 Uiso 1 1 calc R . .
C14 C 0.9052(6) 0.1775(5) 0.3726(2) 0.0685(19) Uani 1 1 d . . .
H14A H 0.9595 0.1285 0.3586 0.103 Uiso 1 1 calc R . .
H14B H 0.8098 0.1553 0.3711 0.103 Uiso 1 1 calc R . .
H14C H 0.9454 0.1899 0.4078 0.103 Uiso 1 1 calc R . .
C15 C 1.0651(4) 0.0890(3) 0.13119(14) 0.0213(10) Uani 1 1 d . . .
C16 C 1.1369(4) 0.0951(3) 0.18169(14) 0.0273(11) Uani 1 1 d . . .
H16 H 1.0870 0.1036 0.2090 0.033 Uiso 1 1 calc R . .
C17 C 1.2823(5) 0.0883(4) 0.19085(15) 0.0360(13) Uani 1 1 d . . .
H17 H 1.3300 0.0942 0.2243 0.043 Uiso 1 1 calc R . .
C18 C 1.3577(5) 0.0731(4) 0.15110(15) 0.0343(12) Uani 1 1 d . . .
H18 H 1.4552 0.0665 0.1581 0.041 Uiso 1 1 calc R . .
C19 C 1.2895(4) 0.0675(3) 0.10125(15) 0.0304(12) Uani 1 1 d . . .
H19 H 1.3407 0.0575 0.0745 0.036 Uiso 1 1 calc R . .
C20 C 1.1447(4) 0.0769(3) 0.09101(14) 0.0248(11) Uani 1 1 d . . .
H20 H 1.0991 0.0753 0.0571 0.030 Uiso 1 1 calc R . .
C21 C 0.8116(4) -0.0039(3) 0.07948(13) 0.0234(11) Uani 1 1 d . . .
C22 C 0.8962(5) -0.0804(4) 0.07019(15) 0.0307(12) Uani 1 1 d . . .
H22 H 0.9929 -0.0764 0.0812 0.037 Uiso 1 1 calc R . .
C23 C 0.8403(5) -0.1639(4) 0.04469(14) 0.0340(12) Uani 1 1 d . . .
H23 H 0.8991 -0.2150 0.0387 0.041 Uiso 1 1 calc R . .
C24 C 0.6967(5) -0.1698(4) 0.02847(15) 0.0385(13) Uani 1 1 d . . .
H24 H 0.6586 -0.2249 0.0110 0.046 Uiso 1 1 calc R . .
C25 C 0.6097(5) -0.0951(4) 0.03793(17) 0.0432(14) Uani 1 1 d . . .
H25 H 0.5128 -0.1001 0.0275 0.052 Uiso 1 1 calc R . .
C26 C 0.6669(4) -0.0116(4) 0.06317(15) 0.0336(12) Uani 1 1 d . . .
H26 H 0.6078 0.0393 0.0692 0.040 Uiso 1 1 calc R . .
C27 C 0.8072(4) 0.0830(4) 0.17590(14) 0.0241(11) Uani 1 1 d . . .
C28 C 0.8255(4) -0.0096(4) 0.19803(14) 0.0307(12) Uani 1 1 d . . .
H28 H 0.8722 -0.0577 0.1824 0.037 Uiso 1 1 calc R . .
C29 C 0.7738(5) -0.0296(4) 0.24357(15) 0.0366(13) Uani 1 1 d . . .
H29 H 0.7860 -0.0910 0.2584 0.044 Uiso 1 1 calc R . .
C30 C 0.7044(5) 0.0420(4) 0.26653(15) 0.0339(13) Uani 1 1 d . . .
H30 H 0.6713 0.0287 0.2972 0.041 Uiso 1 1 calc R . .
C31 C 0.6835(5) 0.1323(4) 0.24486(14) 0.0321(12) Uani 1 1 d . . .
H31 H 0.6348 0.1795 0.2603 0.038 Uiso 1 1 calc R . .
C32 C 0.7358(4) 0.1533(4) 0.19928(14) 0.0305(12) Uani 1 1 d . . .
H32 H 0.7225 0.2149 0.1847 0.037 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0293(4) 0.0294(5) 0.0310(3) 0.0041(3) 0.0074(3) 0.0040(3)
Fe2 0.0243(4) 0.0270(4) 0.0210(3) -0.0001(3) 0.0040(2) 0.0010(3)
S1 0.0257(6) 0.0308(8) 0.0237(5) 0.0011(5) 0.0046(4) 0.0013(6)
S2 0.0309(7) 0.0306(8) 0.0242(5) -0.0033(5) 0.0067(5) 0.0003(6)
P1 0.0219(6) 0.0293(8) 0.0192(5) 0.0000(5) 0.0039(4) 0.0006(6)
O1 0.045(2) 0.031(3) 0.077(3) 0.000(2) 0.0145(19) 0.000(2)
O2 0.048(2) 0.090(4) 0.0312(18) 0.019(2) 0.0060(16) 0.015(2)
O3 0.037(2) 0.061(3) 0.070(2) 0.003(2) 0.0106(18) 0.016(2)
O4 0.046(2) 0.054(3) 0.0256(16) -0.0110(16) 0.0022(14) -0.0076(19)
O5 0.0255(19) 0.049(3) 0.0459(18) -0.0027(17) 0.0063(15) -0.0034(19)
O6 0.036(2) 0.052(3) 0.0283(16) -0.0026(16) 0.0043(14) -0.0029(18)
O7 0.044(2) 0.057(3) 0.052(2) 0.002(2) 0.0068(18) 0.008(2)
O8 0.080(3) 0.074(3) 0.041(2) -0.021(2) 0.0195(19) -0.036(2)
O9 0.049(2) 0.062(3) 0.047(2) -0.0112(19) 0.0068(17) -0.011(2)
N1 0.025(2) 0.032(3) 0.0317(19) -0.0041(18) 0.0022(16) -0.007(2)
C1 0.028(3) 0.033(4) 0.051(3) 0.004(3) 0.010(2) 0.003(3)
C2 0.030(3) 0.041(4) 0.049(3) 0.013(3) 0.011(2) 0.003(3)
C3 0.038(3) 0.034(4) 0.045(3) 0.007(2) 0.004(2) 0.008(3)
C4 0.026(3) 0.035(3) 0.029(2) 0.008(2) 0.0019(19) -0.002(2)
C5 0.028(3) 0.031(3) 0.028(2) 0.000(2) 0.004(2) 0.001(3)
C6 0.026(3) 0.035(3) 0.030(2) 0.002(2) 0.0053(19) -0.002(2)
C7 0.028(3) 0.034(3) 0.023(2) -0.002(2) 0.0035(18) 0.003(2)
C8 0.050(3) 0.035(4) 0.039(3) 0.000(2) 0.005(2) -0.016(3)
C9 0.029(3) 0.060(4) 0.039(3) -0.003(3) 0.005(2) -0.012(3)
C10 0.041(3) 0.034(4) 0.036(3) -0.005(2) -0.005(2) -0.006(3)
C11 0.040(3) 0.046(4) 0.031(2) -0.007(2) -0.002(2) -0.001(3)
C12 0.054(4) 0.047(4) 0.026(2) -0.004(2) 0.006(2) -0.009(3)
C13 0.058(4) 0.071(5) 0.050(3) -0.002(3) 0.003(3) -0.013(4)
C14 0.082(5) 0.065(5) 0.062(4) -0.005(4) 0.022(3) -0.015(4)
C15 0.016(2) 0.020(3) 0.028(2) -0.0010(19) 0.0055(17) -0.001(2)
C16 0.026(3) 0.033(3) 0.024(2) 0.004(2) 0.0075(18) -0.006(2)
C17 0.032(3) 0.046(4) 0.027(2) 0.005(2) -0.004(2) -0.005(3)
C18 0.025(3) 0.038(4) 0.040(3) 0.007(2) 0.002(2) 0.002(3)
C19 0.021(2) 0.037(3) 0.035(2) 0.005(2) 0.0091(19) 0.001(2)
C20 0.029(3) 0.025(3) 0.021(2) 0.0009(19) 0.0069(18) 0.001(2)
C21 0.023(2) 0.028(3) 0.0182(19) 0.003(2) -0.0001(17) -0.004(2)
C22 0.034(3) 0.030(3) 0.028(2) -0.001(2) 0.003(2) 0.002(3)
C23 0.042(3) 0.036(3) 0.025(2) -0.003(2) 0.009(2) 0.003(3)
C24 0.054(4) 0.031(3) 0.026(2) -0.004(2) -0.007(2) -0.009(3)
C25 0.036(3) 0.040(4) 0.048(3) 0.002(3) -0.010(2) -0.006(3)
C26 0.025(3) 0.032(3) 0.042(3) 0.002(2) 0.002(2) -0.003(2)
C27 0.018(2) 0.033(3) 0.021(2) 0.002(2) 0.0030(17) -0.003(2)
C28 0.032(3) 0.033(3) 0.028(2) -0.002(2) 0.0083(19) 0.004(2)
C29 0.038(3) 0.042(4) 0.030(2) 0.010(2) 0.006(2) -0.006(3)
C30 0.034(3) 0.046(4) 0.024(2) 0.001(2) 0.012(2) -0.009(3)
C31 0.032(3) 0.039(4) 0.026(2) -0.002(2) 0.0099(19) -0.002(3)
C32 0.032(3) 0.033(3) 0.027(2) -0.003(2) 0.0073(19) -0.002(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.786(5) . ?
Fe1 C3 1.792(5) . ?
Fe1 C1 1.821(6) . ?
Fe1 S2 2.2554(13) . ?
Fe1 S1 2.2713(14) . ?
Fe1 Fe2 2.5188(11) . ?
Fe2 C5 1.769(5) . ?
Fe2 C4 1.772(4) . ?
Fe2 P1 2.2295(14) . ?
Fe2 S2 2.2629(13) . ?
Fe2 S1 2.2724(14) . ?
S1 C6 1.840(4) . ?
S2 C7 1.834(4) . ?
P1 C15 1.831(4) . ?
P1 C21 1.842(4) . ?
P1 C27 1.843(4) . ?
O1 C1 1.136(5) . ?
O2 C2 1.153(5) . ?
O3 C3 1.152(5) . ?
O4 C4 1.157(5) . ?
O5 C5 1.155(5) . ?
O6 C10 1.353(5) . ?
O6 C9 1.451(5) . ?
O7 C10 1.189(5) . ?
O8 C12 1.187(6) . ?
O9 C12 1.361(6) . ?
O9 C13 1.478(6) . ?
N1 C6 1.444(5) . ?
N1 C7 1.450(5) . ?
N1 C8 1.473(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.522(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(6) . ?
C11 C12 1.503(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.476(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.399(5) . ?
C15 C20 1.408(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 C26 1.392(5) . ?
C22 C23 1.393(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.383(6) . ?
C27 C28 1.400(6) . ?
C28 C29 1.394(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C2 Fe1 C3 89.6(2) . . ?
C2 Fe1 C1 102.7(2) . . ?
C3 Fe1 C1 100.9(2) . . ?
C2 Fe1 S2 157.83(18) . . ?
C3 Fe1 S2 88.25(15) . . ?
C1 Fe1 S2 99.42(15) . . ?
C2 Fe1 S1 88.21(16) . . ?
C3 Fe1 S1 153.67(18) . . ?
C1 Fe1 S1 105.16(16) . . ?
S2 Fe1 S1 84.00(5) . . ?
C2 Fe1 Fe2 102.36(17) . . ?
C3 Fe1 Fe2 98.68(17) . . ?
C1 Fe1 Fe2 148.13(15) . . ?
S2 Fe1 Fe2 56.26(4) . . ?
S1 Fe1 Fe2 56.36(4) . . ?
C5 Fe2 C4 93.30(19) . . ?
C5 Fe2 P1 96.91(16) . . ?
C4 Fe2 P1 95.61(15) . . ?
C5 Fe2 S2 88.33(15) . . ?
C4 Fe2 S2 160.84(15) . . ?
P1 Fe2 S2 103.14(5) . . ?
C5 Fe2 S1 152.97(16) . . ?
C4 Fe2 S1 86.17(15) . . ?
P1 Fe2 S1 110.05(5) . . ?
S2 Fe2 S1 83.80(5) . . ?
C5 Fe2 Fe1 98.11(16) . . ?
C4 Fe2 Fe1 104.95(15) . . ?
P1 Fe2 Fe1 153.68(4) . . ?
S2 Fe2 Fe1 55.98(4) . . ?
S1 Fe2 Fe1 56.31(4) . . ?
C6 S1 Fe1 109.53(15) . . ?
C6 S1 Fe2 115.18(14) . . ?
Fe1 S1 Fe2 67.33(4) . . ?
C7 S2 Fe1 109.86(14) . . ?
C7 S2 Fe2 113.60(15) . . ?
Fe1 S2 Fe2 67.76(4) . . ?
C15 P1 C21 103.9(2) . . ?
C15 P1 C27 104.46(18) . . ?
C21 P1 C27 99.3(2) . . ?
C15 P1 Fe2 114.33(15) . . ?
C21 P1 Fe2 114.77(13) . . ?
C27 P1 Fe2 118.07(16) . . ?
C10 O6 C9 115.5(4) . . ?
C12 O9 C13 116.7(4) . . ?
C6 N1 C7 113.4(4) . . ?
C6 N1 C8 114.4(4) . . ?
C7 N1 C8 115.9(3) . . ?
O1 C1 Fe1 175.8(5) . . ?
O2 C2 Fe1 176.7(5) . . ?
O3 C3 Fe1 177.6(5) . . ?
O4 C4 Fe2 177.8(4) . . ?
O5 C5 Fe2 176.6(5) . . ?
N1 C6 S1 113.0(3) . . ?
N1 C6 H6A 109.0 . . ?
S1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
S1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 S2 113.3(3) . . ?
N1 C7 H7A 108.9 . . ?
S2 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
S2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 116.7(4) . . ?
N1 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
N1 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
O6 C9 C8 107.6(4) . . ?
O6 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O6 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O7 C10 O6 124.4(5) . . ?
O7 C10 C11 125.4(4) . . ?
O6 C10 C11 110.1(4) . . ?
C12 C11 C10 112.5(4) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O8 C12 O9 124.8(5) . . ?
O8 C12 C11 125.3(5) . . ?
O9 C12 C11 109.9(4) . . ?
C14 C13 O9 109.0(4) . . ?
C14 C13 H13A 109.9 . . ?
O9 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O9 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 P1 122.4(3) . . ?
C20 C15 P1 119.0(3) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 P1 124.7(3) . . ?
C26 C21 P1 116.8(4) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.6(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C27 C28 119.3(4) . . ?
C32 C27 P1 121.6(4) . . ?
C28 C27 P1 119.0(3) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.3(5) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?

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 Fe2 C5 -91.1(2) . . . . ?
C3 Fe1 Fe2 C5 0.43(19) . . . . ?
C1 Fe1 Fe2 C5 127.9(3) . . . . ?
S2 Fe1 Fe2 C5 82.43(13) . . . . ?
S1 Fe1 Fe2 C5 -170.51(13) . . . . ?
C2 Fe1 Fe2 C4 4.5(2) . . . . ?
C3 Fe1 Fe2 C4 96.1(2) . . . . ?
C1 Fe1 Fe2 C4 -136.5(3) . . . . ?
S2 Fe1 Fe2 C4 178.07(15) . . . . ?
S1 Fe1 Fe2 C4 -74.87(15) . . . . ?
C2 Fe1 Fe2 P1 144.66(17) . . . . ?
C3 Fe1 Fe2 P1 -123.79(17) . . . . ?
C1 Fe1 Fe2 P1 3.7(3) . . . . ?
S2 Fe1 Fe2 P1 -41.78(10) . . . . ?
S1 Fe1 Fe2 P1 65.28(10) . . . . ?
C2 Fe1 Fe2 S2 -173.56(15) . . . . ?
C3 Fe1 Fe2 S2 -82.01(15) . . . . ?
C1 Fe1 Fe2 S2 45.5(3) . . . . ?
S1 Fe1 Fe2 S2 107.06(6) . . . . ?
C2 Fe1 Fe2 S1 79.38(15) . . . . ?
C3 Fe1 Fe2 S1 170.93(15) . . . . ?
C1 Fe1 Fe2 S1 -61.6(3) . . . . ?
S2 Fe1 Fe2 S1 -107.06(6) . . . . ?
C2 Fe1 S1 C6 143.9(2) . . . . ?
C3 Fe1 S1 C6 -130.5(4) . . . . ?
C1 Fe1 S1 C6 41.3(2) . . . . ?
S2 Fe1 S1 C6 -56.88(16) . . . . ?
Fe2 Fe1 S1 C6 -109.95(16) . . . . ?
C2 Fe1 S1 Fe2 -106.14(16) . . . . ?
C3 Fe1 S1 Fe2 -20.6(3) . . . . ?
C1 Fe1 S1 Fe2 151.23(16) . . . . ?
S2 Fe1 S1 Fe2 53.07(4) . . . . ?
C5 Fe2 S1 C6 122.8(3) . . . . ?
C4 Fe2 S1 C6 -147.4(2) . . . . ?
P1 Fe2 S1 C6 -52.85(18) . . . . ?
S2 Fe2 S1 C6 48.92(18) . . . . ?
Fe1 Fe2 S1 C6 101.76(17) . . . . ?
C5 Fe2 S1 Fe1 21.1(3) . . . . ?
C4 Fe2 S1 Fe1 110.81(15) . . . . ?
P1 Fe2 S1 Fe1 -154.61(4) . . . . ?
S2 Fe2 S1 Fe1 -52.85(4) . . . . ?
C2 Fe1 S2 C7 125.1(4) . . . . ?
C3 Fe1 S2 C7 -150.2(2) . . . . ?
C1 Fe1 S2 C7 -49.4(2) . . . . ?
S1 Fe1 S2 C7 55.04(16) . . . . ?
Fe2 Fe1 S2 C7 108.19(16) . . . . ?
C2 Fe1 S2 Fe2 16.9(4) . . . . ?
C3 Fe1 S2 Fe2 101.65(17) . . . . ?
C1 Fe1 S2 Fe2 -157.58(16) . . . . ?
S1 Fe1 S2 Fe2 -53.15(4) . . . . ?
C5 Fe2 S2 C7 156.2(2) . . . . ?
C4 Fe2 S2 C7 -108.5(5) . . . . ?
P1 Fe2 S2 C7 59.52(17) . . . . ?
S1 Fe2 S2 C7 -49.67(16) . . . . ?
Fe1 Fe2 S2 C7 -102.82(16) . . . . ?
C5 Fe2 S2 Fe1 -100.95(15) . . . . ?
C4 Fe2 S2 Fe1 -5.7(4) . . . . ?
P1 Fe2 S2 Fe1 162.34(4) . . . . ?
S1 Fe2 S2 Fe1 53.14(4) . . . . ?
C5 Fe2 P1 C15 -169.00(19) . . . . ?
C4 Fe2 P1 C15 97.0(2) . . . . ?
S2 Fe2 P1 C15 -79.11(15) . . . . ?
S1 Fe2 P1 C15 9.01(15) . . . . ?
Fe1 Fe2 P1 C15 -44.56(18) . . . . ?
C5 Fe2 P1 C21 71.1(2) . . . . ?
C4 Fe2 P1 C21 -22.9(2) . . . . ?
S2 Fe2 P1 C21 160.99(15) . . . . ?
S1 Fe2 P1 C21 -110.89(15) . . . . ?
Fe1 Fe2 P1 C21 -164.46(16) . . . . ?
C5 Fe2 P1 C27 -45.5(2) . . . . ?
C4 Fe2 P1 C27 -139.6(2) . . . . ?
S2 Fe2 P1 C27 44.36(15) . . . . ?
S1 Fe2 P1 C27 132.48(15) . . . . ?
Fe1 Fe2 P1 C27 78.91(18) . . . . ?
C2 Fe1 C1 O1 119(6) . . . . ?
C3 Fe1 C1 O1 27(7) . . . . ?
S2 Fe1 C1 O1 -63(6) . . . . ?
S1 Fe1 C1 O1 -149(6) . . . . ?
Fe2 Fe1 C1 O1 -100(6) . . . . ?
C3 Fe1 C2 O2 -64(8) . . . . ?
C1 Fe1 C2 O2 -165(8) . . . . ?
S2 Fe1 C2 O2 20(8) . . . . ?
S1 Fe1 C2 O2 89(8) . . . . ?
Fe2 Fe1 C2 O2 34(8) . . . . ?
C2 Fe1 C3 O3 66(11) . . . . ?
C1 Fe1 C3 O3 169(100) . . . . ?
S2 Fe1 C3 O3 -92(11) . . . . ?
S1 Fe1 C3 O3 -19(11) . . . . ?
Fe2 Fe1 C3 O3 -36(11) . . . . ?
C5 Fe2 C4 O4 133(11) . . . . ?
P1 Fe2 C4 O4 -130(11) . . . . ?
S2 Fe2 C4 O4 38(12) . . . . ?
S1 Fe2 C4 O4 -20(11) . . . . ?
Fe1 Fe2 C4 O4 33(11) . . . . ?
C4 Fe2 C5 O5 -93(6) . . . . ?
P1 Fe2 C5 O5 171(6) . . . . ?
S2 Fe2 C5 O5 68(6) . . . . ?
S1 Fe2 C5 O5 -5(7) . . . . ?
Fe1 Fe2 C5 O5 12(6) . . . . ?
C7 N1 C6 S1 69.9(4) . . . . ?
C8 N1 C6 S1 -154.0(3) . . . . ?
Fe1 S1 C6 N1 8.5(4) . . . . ?
Fe2 S1 C6 N1 -64.9(3) . . . . ?
C6 N1 C7 S2 -72.5(4) . . . . ?
C8 N1 C7 S2 152.1(3) . . . . ?
Fe1 S2 C7 N1 -5.1(4) . . . . ?
Fe2 S2 C7 N1 68.5(4) . . . . ?
C6 N1 C8 C9 -69.1(5) . . . . ?
C7 N1 C8 C9 65.8(5) . . . . ?
C10 O6 C9 C8 -175.9(4) . . . . ?
N1 C8 C9 O6 -74.6(5) . . . . ?
C9 O6 C10 O7 -1.0(7) . . . . ?
C9 O6 C10 C11 175.2(4) . . . . ?
O7 C10 C11 C12 -128.7(6) . . . . ?
O6 C10 C11 C12 55.2(6) . . . . ?
C13 O9 C12 O8 3.1(7) . . . . ?
C13 O9 C12 C11 -177.5(4) . . . . ?
C10 C11 C12 O8 37.6(8) . . . . ?
C10 C11 C12 O9 -141.8(4) . . . . ?
C12 O9 C13 C14 78.3(5) . . . . ?
C21 P1 C15 C16 -125.6(4) . . . . ?
C27 P1 C15 C16 -22.0(4) . . . . ?
Fe2 P1 C15 C16 108.6(4) . . . . ?
C21 P1 C15 C20 60.0(4) . . . . ?
C27 P1 C15 C20 163.7(4) . . . . ?
Fe2 P1 C15 C20 -65.8(4) . . . . ?
C20 C15 C16 C17 -0.5(7) . . . . ?
P1 C15 C16 C17 -174.9(4) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 C19 2.2(8) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C15 -2.1(7) . . . . ?
C16 C15 C20 C19 2.4(7) . . . . ?
P1 C15 C20 C19 177.0(4) . . . . ?
C15 P1 C21 C22 1.7(4) . . . . ?
C27 P1 C21 C22 -105.8(4) . . . . ?
Fe2 P1 C21 C22 127.2(3) . . . . ?
C15 P1 C21 C26 178.5(3) . . . . ?
C27 P1 C21 C26 71.0(3) . . . . ?
Fe2 P1 C21 C26 -56.0(3) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
P1 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
P1 C21 C26 C25 -177.1(3) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C15 P1 C27 C32 119.8(3) . . . . ?
C21 P1 C27 C32 -133.2(3) . . . . ?
Fe2 P1 C27 C32 -8.5(4) . . . . ?
C15 P1 C27 C28 -62.1(4) . . . . ?
C21 P1 C27 C28 45.0(4) . . . . ?
Fe2 P1 C27 C28 169.6(3) . . . . ?
C32 C27 C28 C29 -0.9(6) . . . . ?
P1 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 C32 -1.4(7) . . . . ?
C28 C27 C32 C31 0.6(6) . . . . ?
P1 C27 C32 C31 178.7(3) . . . . ?
C30 C31 C32 C27 0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.088

# Attachment '- Compound 4 (r81233c).cif'

data_r81233c
_database_code_depnum_ccdc_archive 'CCDC 783285'
#TrackingRef '- Compound 4 (r81233c).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H45 Fe2 N O8 P2 S2'
_chemical_formula_weight         1013.62

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.763(2)
_cell_length_b                   12.631(3)
_cell_length_c                   15.726(3)
_cell_angle_alpha                83.04(3)
_cell_angle_beta                 88.31(3)
_cell_angle_gamma                86.74(3)
_cell_volume                     2315.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7049
_cell_measurement_theta_min      1.626
_cell_measurement_theta_max      27.884

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15730
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8091
_reflns_number_gt                6361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_extinction_coef       ?
_refine_ls_number_reflns         8091
_refine_ls_number_parameters     668
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.29861(3) 0.30446(3) 0.11064(2) 0.01961(12) Uani 1 1 d . . .
Fe2 Fe 0.31780(3) 0.28484(3) 0.27079(3) 0.02390(13) Uani 1 1 d . . .
P1 P 0.21842(6) 0.28115(6) -0.01282(4) 0.01906(17) Uani 1 1 d . . .
P2 P 0.25937(7) 0.23764(7) 0.40641(5) 0.0287(2) Uani 1 1 d . . .
S1 S 0.31348(6) 0.14487(6) 0.19268(4) 0.02422(18) Uani 1 1 d . . .
S2 S 0.15270(6) 0.33745(6) 0.20334(4) 0.02304(18) Uani 1 1 d . . .
O1 O 0.53488(17) 0.2670(2) 0.05728(15) 0.0395(6) Uani 1 1 d . . .
O2 O 0.3312(2) 0.5338(2) 0.07890(14) 0.0401(6) Uani 1 1 d . . .
O3 O 0.56146(18) 0.2304(2) 0.28239(14) 0.0389(6) Uani 1 1 d . . .
O4 O 0.3453(2) 0.5069(2) 0.2940(2) 0.0671(9) Uani 1 1 d . . .
N1 N 0.0970(2) 0.1298(2) 0.26298(16) 0.0301(6) Uani 1 1 d . . .
C1 C 0.4407(2) 0.2809(2) 0.07673(18) 0.0247(7) Uani 1 1 d . . .
C2 C 0.3150(2) 0.4447(3) 0.08992(18) 0.0273(7) Uani 1 1 d . . .
C3 C 0.4641(3) 0.2518(3) 0.28072(18) 0.0284(7) Uani 1 1 d . . .
C4 C 0.3341(3) 0.4189(3) 0.2859(2) 0.0392(9) Uani 1 1 d . . .
C5 C 0.2297(2) 0.3952(2) -0.09634(17) 0.0223(6) Uani 1 1 d . . .
C6 C 0.3358(2) 0.4410(3) -0.11200(18) 0.0267(7) Uani 1 1 d . . .
H6A H 0.3980 0.4131 -0.0798 0.032 Uiso 1 1 calc R . .
C7 C 0.3490(3) 0.5263(3) -0.17423(19) 0.0297(7) Uani 1 1 d . . .
H7A H 0.4198 0.5556 -0.1836 0.036 Uiso 1 1 calc R . .
C8 C 0.2572(3) 0.5688(3) -0.22304(18) 0.0314(7) Uani 1 1 d . . .
H8A H 0.2661 0.6267 -0.2648 0.038 Uiso 1 1 calc R . .
C9 C 0.1531(3) 0.5249(3) -0.20932(18) 0.0289(7) Uani 1 1 d . . .
H9A H 0.0915 0.5531 -0.2421 0.035 Uiso 1 1 calc R . .
C10 C 0.1391(2) 0.4387(2) -0.14696(17) 0.0255(7) Uani 1 1 d . . .
H10A H 0.0682 0.4095 -0.1388 0.031 Uiso 1 1 calc R . .
C11 C 0.2748(2) 0.1710(2) -0.06997(18) 0.0224(6) Uani 1 1 d . . .
C12 C 0.2605(3) 0.1725(3) -0.1577(2) 0.0447(10) Uani 1 1 d . . .
H12A H 0.2232 0.2313 -0.1883 0.054 Uiso 1 1 calc R . .
C13 C 0.3007(4) 0.0880(3) -0.1998(2) 0.0617(13) Uani 1 1 d . . .
H13A H 0.2903 0.0902 -0.2584 0.074 Uiso 1 1 calc R . .
C14 C 0.3565(3) 0.0000(3) -0.1554(2) 0.0481(10) Uani 1 1 d . . .
H14A H 0.3841 -0.0568 -0.1841 0.058 Uiso 1 1 calc R . .
C15 C 0.3708(3) -0.0032(3) -0.0694(2) 0.0352(8) Uani 1 1 d . . .
H15A H 0.4075 -0.0627 -0.0393 0.042 Uiso 1 1 calc R . .
C16 C 0.3311(2) 0.0818(3) -0.02649(19) 0.0265(7) Uani 1 1 d . . .
H16A H 0.3423 0.0791 0.0321 0.032 Uiso 1 1 calc R . .
C17 C 0.0652(2) 0.2607(2) -0.00650(17) 0.0201(6) Uani 1 1 d . . .
C18 C 0.0208(2) 0.1650(3) -0.02171(19) 0.0285(7) Uani 1 1 d . . .
H18A H 0.0686 0.1102 -0.0392 0.034 Uiso 1 1 calc R . .
C19 C -0.0956(3) 0.1518(3) -0.0105(2) 0.0397(9) Uani 1 1 d . . .
H19A H -0.1250 0.0875 -0.0201 0.048 Uiso 1 1 calc R . .
C20 C -0.1680(3) 0.2328(3) 0.0146(2) 0.0361(8) Uani 1 1 d . . .
H20A H -0.2456 0.2233 0.0218 0.043 Uiso 1 1 calc R . .
C21 C -0.1241(2) 0.3281(3) 0.02892(18) 0.0279(7) Uani 1 1 d . . .
H21A H -0.1726 0.3834 0.0449 0.033 Uiso 1 1 calc R . .
C22 C -0.0085(2) 0.3416(3) 0.01963(17) 0.0237(7) Uani 1 1 d . . .
H22A H 0.0205 0.4053 0.0309 0.028 Uiso 1 1 calc R . .
C23 C 0.1789(3) 0.0791(3) 0.2081(2) 0.0315(7) Uani 1 1 d . A .
H23A H 0.1454 0.0780 0.1526 0.038 Uiso 1 1 calc R . .
H23B H 0.1943 0.0056 0.2326 0.038 Uiso 1 1 calc R . .
C24 C 0.0516(2) 0.2324(3) 0.22314(19) 0.0285(7) Uani 1 1 d . A .
H24A H -0.0102 0.2570 0.2594 0.034 Uiso 1 1 calc R . .
H24B H 0.0192 0.2220 0.1689 0.034 Uiso 1 1 calc R . .
C25 C 0.2886(3) 0.0999(3) 0.45553(19) 0.0295(7) Uani 1 1 d . . .
C26 C 0.3398(3) 0.0249(3) 0.4068(2) 0.0359(8) Uani 1 1 d . . .
H26A H 0.3536 0.0437 0.3485 0.043 Uiso 1 1 calc R . .
C27 C 0.3706(3) -0.0774(3) 0.4439(2) 0.0435(9) Uani 1 1 d . . .
H27A H 0.4057 -0.1265 0.4107 0.052 Uiso 1 1 calc R . .
C28 C 0.3491(3) -0.1067(3) 0.5303(2) 0.0427(9) Uani 1 1 d . . .
H28A H 0.3682 -0.1758 0.5551 0.051 Uiso 1 1 calc R . .
C29 C 0.2996(3) -0.0329(3) 0.5792(2) 0.0418(9) Uani 1 1 d . . .
H29A H 0.2859 -0.0522 0.6374 0.050 Uiso 1 1 calc R . .
C30 C 0.2700(3) 0.0699(3) 0.54267(19) 0.0365(8) Uani 1 1 d . . .
H30A H 0.2373 0.1194 0.5767 0.044 Uiso 1 1 calc R . .
C31 C 0.3235(3) 0.3096(3) 0.4870(2) 0.0333(8) Uani 1 1 d . . .
C32 C 0.4390(3) 0.3303(3) 0.4800(2) 0.0537(12) Uani 1 1 d . . .
H32A H 0.4814 0.3146 0.4318 0.064 Uiso 1 1 calc R . .
C33 C 0.4905(3) 0.3741(4) 0.5445(3) 0.0628(13) Uani 1 1 d . . .
H33A H 0.5675 0.3871 0.5396 0.075 Uiso 1 1 calc R . .
C34 C 0.4292(3) 0.3985(3) 0.6156(2) 0.0540(11) Uani 1 1 d . . .
H34A H 0.4648 0.4276 0.6587 0.065 Uiso 1 1 calc R . .
C35 C 0.3153(3) 0.3800(3) 0.6230(2) 0.0435(9) Uani 1 1 d . . .
H35A H 0.2734 0.3971 0.6710 0.052 Uiso 1 1 calc R . .
C36 C 0.2627(3) 0.3357(3) 0.55885(19) 0.0355(8) Uani 1 1 d . . .
H36A H 0.1854 0.3234 0.5643 0.043 Uiso 1 1 calc R . .
C37 C 0.1080(3) 0.2696(3) 0.42842(19) 0.0367(9) Uani 1 1 d . . .
C38 C 0.0688(3) 0.3771(4) 0.4093(2) 0.0538(12) Uani 1 1 d . . .
H38A H 0.1186 0.4274 0.3848 0.065 Uiso 1 1 calc R . .
C39 C -0.0420(4) 0.4080(5) 0.4264(3) 0.0741(16) Uani 1 1 d . . .
H39A H -0.0672 0.4792 0.4140 0.089 Uiso 1 1 calc R . .
C40 C -0.1168(4) 0.3329(6) 0.4622(3) 0.085(2) Uani 1 1 d . . .
H40A H -0.1923 0.3539 0.4736 0.102 Uiso 1 1 calc R . .
C41 C -0.0801(3) 0.2283(5) 0.4809(3) 0.0731(16) Uani 1 1 d . . .
H41A H -0.1306 0.1783 0.5049 0.088 Uiso 1 1 calc R . .
C42 C 0.0335(3) 0.1963(4) 0.4641(2) 0.0519(11) Uani 1 1 d . . .
H42A H 0.0584 0.1251 0.4771 0.062 Uiso 1 1 calc R . .
O5 O 0.0777(4) -0.1158(4) 0.3149(3) 0.0535(13) Uani 0.581(3) 1 d P A 1
O6 O -0.0784(10) -0.2014(8) 0.3190(5) 0.035(3) Uani 0.581(3) 1 d P A 1
O7 O 0.2736(5) -0.2865(5) 0.3453(4) 0.0798(18) Uani 0.581(3) 1 d PDU A 1
O8 O 0.2636(4) -0.2763(5) 0.2042(4) 0.0761(17) Uani 0.581(3) 1 d PDU A 1
C43 C 0.0034(3) 0.0605(3) 0.2915(3) 0.0535(11) Uani 0.581(3) 1 d P A 1
H43A H -0.0568 0.1052 0.3146 0.064 Uiso 0.581(3) 1 calc PR A 1
H43B H -0.0262 0.0361 0.2407 0.064 Uiso 0.581(3) 1 calc PR A 1
C44 C 0.0214(6) -0.0280(5) 0.3506(4) 0.0530(19) Uani 0.581(3) 1 d P A 1
H44A H -0.0514 -0.0498 0.3753 0.064 Uiso 0.581(3) 1 calc PR A 1
H44B H 0.0668 -0.0091 0.3965 0.064 Uiso 0.581(3) 1 calc PR A 1
C45 C 0.0184(6) -0.2025(6) 0.3059(6) 0.0383(17) Uani 0.581(3) 1 d P A 1
C46 C 0.0909(14) -0.2883(12) 0.2784(9) 0.083(5) Uani 0.581(3) 1 d P A 1
H46A H 0.0716 -0.2987 0.2206 0.099 Uiso 0.581(3) 1 calc PR A 1
H46B H 0.0767 -0.3537 0.3153 0.099 Uiso 0.581(3) 1 calc PR A 1
C47 C 0.2183(6) -0.2672(7) 0.2802(5) 0.0549(18) Uani 0.581(3) 1 d PDU A 1
C48 C 0.3864(6) -0.2621(8) 0.2092(6) 0.083(2) Uani 0.581(3) 1 d PDU A 1
H48A H 0.4064 -0.2536 0.2673 0.100 Uiso 0.581(3) 1 calc PR A 1
H48B H 0.4302 -0.3234 0.1915 0.100 Uiso 0.581(3) 1 calc PR A 1
C49 C 0.4094(9) -0.1655(8) 0.1510(7) 0.091(3) Uani 0.581(3) 1 d PDU A 1
H49A H 0.4885 -0.1513 0.1529 0.137 Uiso 0.581(3) 1 calc PR A 1
H49B H 0.3637 -0.1061 0.1684 0.137 Uiso 0.581(3) 1 calc PR A 1
H49C H 0.3909 -0.1758 0.0937 0.137 Uiso 0.581(3) 1 calc PR A 1
O5' O 0.0145(4) -0.0911(5) 0.2127(3) 0.0384(15) Uani 0.419(3) 1 d P A 2
O6' O -0.0774(19) -0.206(2) 0.3173(13) 0.107(8) Uani 0.419(3) 1 d P A 2
O7' O 0.2261(6) -0.2018(7) 0.3152(4) 0.071(2) Uani 0.419(3) 1 d PDU A 2
O8' O 0.2720(7) -0.2161(7) 0.1884(5) 0.089(2) Uani 0.419(3) 1 d PDU A 2
C43' C 0.0034(3) 0.0605(3) 0.2915(3) 0.0535(11) Uani 0.419(3) 1 d P A 2
H43C H 0.0319 0.0107 0.3388 0.064 Uiso 0.419(3) 1 calc PR A 2
H43D H -0.0558 0.1057 0.3152 0.064 Uiso 0.419(3) 1 calc PR A 2
C44' C -0.0494(6) 0.0014(7) 0.2384(5) 0.037(2) Uani 0.419(3) 1 d P A 2
H44C H -0.0704 0.0480 0.1870 0.044 Uiso 0.419(3) 1 calc PR A 2
H44D H -0.1194 -0.0224 0.2667 0.044 Uiso 0.419(3) 1 calc PR A 2
C45' C -0.0026(9) -0.1863(10) 0.2598(7) 0.043(3) Uani 0.419(3) 1 d P A 2
C46' C 0.089(2) -0.2811(15) 0.2368(9) 0.064(5) Uani 0.419(3) 1 d PD A 2
H46C H 0.0798 -0.3467 0.2747 0.076 Uiso 0.419(3) 1 calc PR A 2
H46D H 0.0836 -0.2951 0.1778 0.076 Uiso 0.419(3) 1 calc PR A 2
C47' C 0.1939(9) -0.2328(7) 0.2514(6) 0.063(3) Uani 0.419(3) 1 d PDU A 2
C48' C 0.3760(8) -0.1680(10) 0.2062(10) 0.080(3) Uani 0.419(3) 1 d PDU A 2
H48C H 0.3927 -0.1741 0.2667 0.096 Uiso 0.419(3) 1 calc PR A 2
H48D H 0.3808 -0.0949 0.1796 0.096 Uiso 0.419(3) 1 calc PR A 2
C49' C 0.4426(11) -0.2485(12) 0.1586(9) 0.087(4) Uani 0.419(3) 1 d PDU A 2
H49D H 0.5226 -0.2387 0.1621 0.131 Uiso 0.419(3) 1 calc PR A 2
H49E H 0.4212 -0.2389 0.0996 0.131 Uiso 0.419(3) 1 calc PR A 2
H49F H 0.4264 -0.3194 0.1837 0.131 Uiso 0.419(3) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0185(2) 0.0169(3) 0.0235(2) -0.00346(17) -0.00428(16) 0.00240(16)
Fe2 0.0268(2) 0.0193(3) 0.0258(2) -0.00471(18) -0.00889(17) 0.00535(18)
P1 0.0180(4) 0.0164(4) 0.0228(4) -0.0035(3) -0.0029(3) 0.0032(3)
P2 0.0340(4) 0.0282(5) 0.0248(4) -0.0110(3) -0.0081(3) 0.0104(4)
S1 0.0277(4) 0.0190(4) 0.0256(4) -0.0031(3) -0.0007(3) 0.0028(3)
S2 0.0230(4) 0.0225(5) 0.0240(4) -0.0063(3) -0.0047(3) 0.0052(3)
O1 0.0212(12) 0.0388(16) 0.0571(15) -0.0037(12) 0.0001(10) 0.0049(10)
O2 0.0544(15) 0.0196(15) 0.0470(14) -0.0034(11) -0.0100(11) -0.0061(11)
O3 0.0303(13) 0.0435(17) 0.0409(13) 0.0036(11) -0.0096(10) 0.0024(11)
O4 0.085(2) 0.0260(17) 0.095(2) -0.0169(15) -0.0540(17) 0.0024(15)
N1 0.0342(14) 0.0263(17) 0.0302(14) -0.0054(11) 0.0076(11) -0.0047(12)
C1 0.0269(17) 0.0176(18) 0.0296(16) -0.0020(12) -0.0077(13) 0.0014(13)
C2 0.0246(16) 0.031(2) 0.0268(16) -0.0045(14) -0.0069(12) 0.0020(14)
C3 0.0354(19) 0.0243(19) 0.0252(16) -0.0009(13) -0.0087(13) -0.0006(14)
C4 0.043(2) 0.028(2) 0.048(2) -0.0103(16) -0.0289(16) 0.0101(16)
C5 0.0270(15) 0.0176(17) 0.0221(14) -0.0033(12) 0.0015(11) 0.0016(12)
C6 0.0269(16) 0.0254(19) 0.0276(16) -0.0035(13) -0.0020(12) 0.0012(13)
C7 0.0326(17) 0.027(2) 0.0295(16) -0.0046(13) 0.0052(13) -0.0046(14)
C8 0.0456(19) 0.023(2) 0.0243(16) -0.0011(13) 0.0059(13) 0.0012(15)
C9 0.0389(18) 0.0237(19) 0.0233(15) -0.0034(13) -0.0041(13) 0.0074(14)
C10 0.0283(16) 0.0250(19) 0.0237(15) -0.0044(13) -0.0043(12) 0.0006(13)
C11 0.0203(14) 0.0183(18) 0.0291(15) -0.0060(12) 0.0003(12) 0.0018(12)
C12 0.062(2) 0.041(2) 0.0304(18) -0.0127(16) -0.0099(16) 0.0247(19)
C13 0.098(3) 0.052(3) 0.035(2) -0.0220(19) -0.016(2) 0.038(2)
C14 0.054(2) 0.045(3) 0.047(2) -0.0262(18) -0.0063(17) 0.0245(19)
C15 0.0317(17) 0.028(2) 0.047(2) -0.0125(15) -0.0071(14) 0.0140(14)
C16 0.0252(16) 0.0247(19) 0.0305(16) -0.0085(13) -0.0042(12) 0.0043(13)
C17 0.0209(14) 0.0190(17) 0.0207(14) -0.0044(11) -0.0031(11) 0.0035(12)
C18 0.0241(16) 0.0225(19) 0.0403(18) -0.0101(14) -0.0001(13) 0.0019(13)
C19 0.0283(18) 0.031(2) 0.063(2) -0.0138(17) -0.0001(15) -0.0097(15)
C20 0.0187(16) 0.041(2) 0.050(2) -0.0096(16) 0.0003(14) -0.0010(15)
C21 0.0237(16) 0.031(2) 0.0282(16) -0.0072(13) -0.0038(12) 0.0099(13)
C22 0.0251(15) 0.0227(18) 0.0240(15) -0.0050(12) -0.0042(12) 0.0011(13)
C23 0.0421(19) 0.0207(19) 0.0333(17) -0.0074(13) 0.0077(14) -0.0097(15)
C24 0.0254(16) 0.034(2) 0.0258(15) -0.0021(13) -0.0016(12) -0.0020(14)
C25 0.0341(17) 0.028(2) 0.0270(16) -0.0081(13) -0.0074(13) 0.0034(14)
C26 0.050(2) 0.032(2) 0.0255(16) -0.0077(14) -0.0025(14) 0.0077(16)
C27 0.066(2) 0.029(2) 0.0356(19) -0.0094(15) -0.0022(17) 0.0127(18)
C28 0.064(2) 0.026(2) 0.0373(19) -0.0031(15) -0.0047(17) 0.0039(17)
C29 0.061(2) 0.038(2) 0.0248(17) -0.0029(15) 0.0017(15) 0.0054(18)
C30 0.047(2) 0.035(2) 0.0279(17) -0.0109(15) -0.0018(14) 0.0061(16)
C31 0.0416(19) 0.026(2) 0.0334(17) -0.0119(14) -0.0147(14) 0.0122(15)
C32 0.038(2) 0.076(3) 0.053(2) -0.039(2) -0.0183(17) 0.024(2)
C33 0.039(2) 0.095(4) 0.062(3) -0.046(3) -0.0227(19) 0.016(2)
C34 0.062(3) 0.058(3) 0.048(2) -0.029(2) -0.0239(19) 0.009(2)
C35 0.061(2) 0.042(2) 0.0301(18) -0.0147(16) -0.0059(16) 0.0025(18)
C36 0.048(2) 0.033(2) 0.0269(17) -0.0080(14) -0.0044(14) 0.0005(16)
C37 0.0359(18) 0.052(3) 0.0249(16) -0.0194(16) -0.0119(14) 0.0163(17)
C38 0.051(2) 0.078(3) 0.0325(19) -0.0216(19) -0.0132(16) 0.036(2)
C39 0.067(3) 0.117(5) 0.037(2) -0.031(3) -0.016(2) 0.058(3)
C40 0.037(3) 0.169(7) 0.053(3) -0.054(3) -0.015(2) 0.045(3)
C41 0.031(2) 0.136(5) 0.059(3) -0.044(3) -0.0047(19) 0.002(3)
C42 0.039(2) 0.078(3) 0.044(2) -0.029(2) -0.0086(17) 0.002(2)
O5 0.047(3) 0.027(3) 0.083(3) -0.001(2) 0.025(2) -0.003(2)
O6 0.033(8) 0.050(5) 0.020(3) -0.003(3) -0.003(4) -0.001(4)
O7 0.069(3) 0.075(4) 0.098(4) -0.039(3) -0.014(3) 0.041(3)
O8 0.039(2) 0.099(4) 0.077(3) 0.049(3) -0.004(2) -0.020(3)
C43 0.058(2) 0.044(3) 0.062(3) -0.019(2) 0.033(2) -0.017(2)
C44 0.071(5) 0.027(4) 0.054(4) 0.010(3) 0.021(3) 0.014(3)
C45 0.032(4) 0.033(4) 0.046(5) 0.011(3) 0.002(3) -0.004(3)
C46 0.054(6) 0.065(8) 0.143(13) -0.071(9) 0.048(10) -0.023(5)
C47 0.029(3) 0.058(4) 0.081(4) -0.029(4) -0.007(3) 0.014(3)
C48 0.049(4) 0.100(5) 0.096(4) 0.011(4) 0.008(4) -0.014(4)
C49 0.071(5) 0.078(6) 0.118(6) 0.019(5) 0.014(5) -0.019(5)
O5' 0.042(3) 0.033(4) 0.044(3) -0.016(3) 0.015(2) -0.017(3)
O6' 0.035(13) 0.16(2) 0.114(14) 0.013(12) 0.008(10) -0.016(11)
O7' 0.064(4) 0.089(6) 0.072(4) -0.048(4) 0.000(3) -0.024(4)
O8' 0.061(3) 0.097(5) 0.106(4) 0.018(4) -0.017(3) -0.021(4)
C43' 0.058(2) 0.044(3) 0.062(3) -0.019(2) 0.033(2) -0.017(2)
C44' 0.031(4) 0.047(6) 0.035(4) -0.016(4) 0.003(3) -0.011(4)
C45' 0.043(6) 0.062(8) 0.026(5) -0.002(5) -0.005(5) -0.015(5)
C46' 0.071(9) 0.061(9) 0.069(9) -0.040(8) 0.026(9) -0.038(7)
C47' 0.060(5) 0.069(5) 0.060(5) -0.006(4) -0.015(4) 0.011(4)
C48' 0.059(5) 0.087(6) 0.095(5) -0.010(5) 0.005(5) -0.013(5)
C49' 0.086(6) 0.078(7) 0.096(7) -0.008(6) 0.027(6) -0.015(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.759(3) . ?
Fe1 C2 1.782(4) . ?
Fe1 P1 2.2416(9) . ?
Fe1 S1 2.2587(11) . ?
Fe1 S2 2.2721(11) . ?
Fe1 Fe2 2.5162(8) . ?
Fe2 C3 1.755(3) . ?
Fe2 C4 1.761(4) . ?
Fe2 P2 2.2425(11) . ?
Fe2 S2 2.2677(10) . ?
Fe2 S1 2.2754(10) . ?
P1 C11 1.830(3) . ?
P1 C17 1.833(3) . ?
P1 C5 1.836(3) . ?
P2 C25 1.834(3) . ?
P2 C37 1.835(3) . ?
P2 C31 1.847(3) . ?
S1 C23 1.826(3) . ?
S2 C24 1.825(3) . ?
O1 C1 1.150(3) . ?
O2 C2 1.143(4) . ?
O3 C3 1.162(3) . ?
O4 C4 1.149(4) . ?
N1 C23 1.448(4) . ?
N1 C24 1.450(4) . ?
N1 C43 1.472(4) . ?
C5 C10 1.396(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.378(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.389(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.376(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.364(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.394(4) . ?
C17 C22 1.394(4) . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.390(4) . ?
C25 C30 1.391(4) . ?
C26 C27 1.385(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.372(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.384(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.384(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.368(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.371(5) . ?
C37 C38 1.409(5) . ?
C38 C39 1.368(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.388(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.366(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.401(5) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
O5 C45 1.356(8) . ?
O5 C44 1.425(8) . ?
O6 C45 1.150(13) . ?
O7 C47 1.220(7) . ?
O8 C47 1.309(7) . ?
O8 C48 1.471(7) . ?
C43 C44 1.376(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.441(15) . ?
C46 C47 1.539(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C48 C49 1.467(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O5' C45' 1.356(12) . ?
O5' C44' 1.445(10) . ?
O6' C45' 1.26(2) . ?
O7' C47' 1.199(9) . ?
O8' C47' 1.337(9) . ?
O8' C48' 1.445(9) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C45' C46' 1.63(2) . ?
C46' C47' 1.44(3) . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C48' C49' 1.506(10) . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?

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
C1 Fe1 C2 89.76(14) . . ?
C1 Fe1 P1 96.66(10) . . ?
C2 Fe1 P1 98.30(9) . . ?
C1 Fe1 S1 87.78(10) . . ?
C2 Fe1 S1 153.40(9) . . ?
P1 Fe1 S1 108.29(4) . . ?
C1 Fe1 S2 157.07(9) . . ?
C2 Fe1 S2 88.81(10) . . ?
P1 Fe1 S2 106.19(3) . . ?
S1 Fe1 S2 83.37(4) . . ?
C1 Fe1 Fe2 101.38(10) . . ?
C2 Fe1 Fe2 98.12(10) . . ?
P1 Fe1 Fe2 155.57(3) . . ?
S1 Fe1 Fe2 56.61(3) . . ?
S2 Fe1 Fe2 56.26(3) . . ?
C3 Fe2 C4 92.71(15) . . ?
C3 Fe2 P2 99.61(10) . . ?
C4 Fe2 P2 94.05(13) . . ?
C3 Fe2 S2 157.30(10) . . ?
C4 Fe2 S2 88.52(10) . . ?
P2 Fe2 S2 102.91(4) . . ?
C3 Fe2 S1 86.37(11) . . ?
C4 Fe2 S1 155.02(12) . . ?
P2 Fe2 S1 110.73(4) . . ?
S2 Fe2 S1 83.09(4) . . ?
C3 Fe2 Fe1 101.14(10) . . ?
C4 Fe2 Fe1 99.97(12) . . ?
P2 Fe2 Fe1 154.28(3) . . ?
S2 Fe2 Fe1 56.43(3) . . ?
S1 Fe2 Fe1 55.98(3) . . ?
C11 P1 C17 102.60(13) . . ?
C11 P1 C5 101.29(13) . . ?
C17 P1 C5 103.10(13) . . ?
C11 P1 Fe1 118.22(9) . . ?
C17 P1 Fe1 115.74(9) . . ?
C5 P1 Fe1 113.75(10) . . ?
C25 P2 C37 106.12(16) . . ?
C25 P2 C31 99.38(14) . . ?
C37 P2 C31 99.70(15) . . ?
C25 P2 Fe2 119.18(11) . . ?
C37 P2 Fe2 114.79(11) . . ?
C31 P2 Fe2 114.92(12) . . ?
C23 S1 Fe1 113.35(12) . . ?
C23 S1 Fe2 111.79(11) . . ?
Fe1 S1 Fe2 67.41(3) . . ?
C24 S2 Fe2 109.99(10) . . ?
C24 S2 Fe1 115.09(11) . . ?
Fe2 S2 Fe1 67.32(3) . . ?
C23 N1 C24 112.5(2) . . ?
C23 N1 C43 112.0(3) . . ?
C24 N1 C43 110.0(3) . . ?
O1 C1 Fe1 177.4(3) . . ?
O2 C2 Fe1 176.2(3) . . ?
O3 C3 Fe2 176.2(3) . . ?
O4 C4 Fe2 178.6(4) . . ?
C10 C5 C6 117.5(3) . . ?
C10 C5 P1 123.7(2) . . ?
C6 C5 P1 118.8(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 P1 120.8(2) . . ?
C12 C11 P1 121.3(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C18 C17 C22 118.9(3) . . ?
C18 C17 P1 122.3(2) . . ?
C22 C17 P1 118.6(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22A 119.6 . . ?
C17 C22 H22A 119.6 . . ?
N1 C23 S1 114.0(2) . . ?
N1 C23 H23A 108.8 . . ?
S1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
S1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N1 C24 S2 116.0(2) . . ?
N1 C24 H24A 108.3 . . ?
S2 C24 H24A 108.3 . . ?
N1 C24 H24B 108.3 . . ?
S2 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 118.4(3) . . ?
C26 C25 P2 119.7(2) . . ?
C30 C25 P2 121.7(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30A 119.7 . . ?
C25 C30 H30A 119.7 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 P2 121.7(3) . . ?
C32 C31 P2 119.8(3) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C42 C37 C38 119.1(3) . . ?
C42 C37 P2 123.9(3) . . ?
C38 C37 P2 116.9(3) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C37 C42 C41 120.1(5) . . ?
C37 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C45 O5 C44 119.0(5) . . ?
C47 O8 C48 107.4(7) . . ?
C44 C43 N1 120.7(5) . . ?
C44 C43 H43A 107.1 . . ?
N1 C43 H43A 107.1 . . ?
C44 C43 H43B 107.1 . . ?
N1 C43 H43B 107.1 . . ?
H43A C43 H43B 106.8 . . ?
C43 C44 O5 113.1(5) . . ?
C43 C44 H44A 109.0 . . ?
O5 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
O5 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O6 C45 O5 120.6(8) . . ?
O6 C45 C46 127.7(10) . . ?
O5 C45 C46 111.7(8) . . ?
C45 C46 C47 112.9(10) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
O7 C47 O8 122.0(6) . . ?
O7 C47 C46 122.3(9) . . ?
O8 C47 C46 108.5(7) . . ?
C49 C48 O8 106.0(7) . . ?
C49 C48 H48A 110.5 . . ?
O8 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
O8 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45' O5' C44' 117.0(7) . . ?
C47' O8' C48' 118.7(9) . . ?
O5' C44' H44C 108.1 . . ?
O5' C44' H44D 108.1 . . ?
H44C C44' H44D 107.3 . . ?
O6' C45' O5' 127.3(15) . . ?
O6' C45' C46' 119.6(16) . . ?
O5' C45' C46' 113.1(10) . . ?
C47' C46' C45' 99.8(10) . . ?
C47' C46' H46C 111.8 . . ?
C45' C46' H46C 111.8 . . ?
C47' C46' H46D 111.8 . . ?
C45' C46' H46D 111.8 . . ?
H46C C46' H46D 109.5 . . ?
O7' C47' O8' 109.8(9) . . ?
O7' C47' C46' 129.5(10) . . ?
O8' C47' C46' 120.7(9) . . ?
O8' C48' C49' 89.4(8) . . ?
O8' C48' H48C 113.7 . . ?
C49' C48' H48C 113.7 . . ?
O8' C48' H48D 113.7 . . ?
C49' C48' H48D 113.7 . . ?
H48C C48' H48D 111.0 . . ?
C48' C49' H49D 109.5 . . ?
C48' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 Fe2 C3 -1.80(15) . . . . ?
C2 Fe1 Fe2 C3 -93.19(15) . . . . ?
P1 Fe1 Fe2 C3 135.01(12) . . . . ?
S1 Fe1 Fe2 C3 77.84(11) . . . . ?
S2 Fe1 Fe2 C3 -176.27(11) . . . . ?
C1 Fe1 Fe2 C4 92.99(16) . . . . ?
C2 Fe1 Fe2 C4 1.59(14) . . . . ?
P1 Fe1 Fe2 C4 -130.20(13) . . . . ?
S1 Fe1 Fe2 C4 172.62(12) . . . . ?
S2 Fe1 Fe2 C4 -81.48(12) . . . . ?
C1 Fe1 Fe2 P2 -144.97(12) . . . . ?
C2 Fe1 Fe2 P2 123.63(12) . . . . ?
P1 Fe1 Fe2 P2 -8.17(12) . . . . ?
S1 Fe1 Fe2 P2 -65.34(8) . . . . ?
S2 Fe1 Fe2 P2 40.55(7) . . . . ?
C1 Fe1 Fe2 S2 174.47(10) . . . . ?
C2 Fe1 Fe2 S2 83.07(10) . . . . ?
P1 Fe1 Fe2 S2 -48.72(7) . . . . ?
S1 Fe1 Fe2 S2 -105.90(4) . . . . ?
C1 Fe1 Fe2 S1 -79.63(11) . . . . ?
C2 Fe1 Fe2 S1 -171.03(10) . . . . ?
P1 Fe1 Fe2 S1 57.17(7) . . . . ?
S2 Fe1 Fe2 S1 105.90(4) . . . . ?
C1 Fe1 P1 C11 41.74(15) . . . . ?
C2 Fe1 P1 C11 132.47(15) . . . . ?
S1 Fe1 P1 C11 -48.12(12) . . . . ?
S2 Fe1 P1 C11 -136.36(11) . . . . ?
Fe2 Fe1 P1 C11 -95.76(13) . . . . ?
C1 Fe1 P1 C17 163.99(14) . . . . ?
C2 Fe1 P1 C17 -105.28(15) . . . . ?
S1 Fe1 P1 C17 74.13(11) . . . . ?
S2 Fe1 P1 C17 -14.11(11) . . . . ?
Fe2 Fe1 P1 C17 26.49(14) . . . . ?
C1 Fe1 P1 C5 -76.87(14) . . . . ?
C2 Fe1 P1 C5 13.86(14) . . . . ?
S1 Fe1 P1 C5 -166.73(10) . . . . ?
S2 Fe1 P1 C5 105.03(11) . . . . ?
Fe2 Fe1 P1 C5 145.62(11) . . . . ?
C3 Fe2 P2 C25 -57.46(15) . . . . ?
C4 Fe2 P2 C25 -150.90(15) . . . . ?
S2 Fe2 P2 C25 119.69(11) . . . . ?
S1 Fe2 P2 C25 32.28(11) . . . . ?
Fe1 Fe2 P2 C25 85.93(13) . . . . ?
C3 Fe2 P2 C37 175.07(17) . . . . ?
C4 Fe2 P2 C37 81.63(17) . . . . ?
S2 Fe2 P2 C37 -7.78(14) . . . . ?
S1 Fe2 P2 C37 -95.19(14) . . . . ?
Fe1 Fe2 P2 C37 -41.54(16) . . . . ?
C3 Fe2 P2 C31 60.27(16) . . . . ?
C4 Fe2 P2 C31 -33.17(15) . . . . ?
S2 Fe2 P2 C31 -122.57(12) . . . . ?
S1 Fe2 P2 C31 150.01(11) . . . . ?
Fe1 Fe2 P2 C31 -156.34(12) . . . . ?
C1 Fe1 S1 C23 -149.84(14) . . . . ?
C2 Fe1 S1 C23 125.1(2) . . . . ?
P1 Fe1 S1 C23 -53.56(12) . . . . ?
S2 Fe1 S1 C23 51.35(11) . . . . ?
Fe2 Fe1 S1 C23 104.97(12) . . . . ?
C1 Fe1 S1 Fe2 105.19(10) . . . . ?
C2 Fe1 S1 Fe2 20.2(2) . . . . ?
P1 Fe1 S1 Fe2 -158.53(3) . . . . ?
S2 Fe1 S1 Fe2 -53.62(3) . . . . ?
C3 Fe2 S1 C23 146.74(15) . . . . ?
C4 Fe2 S1 C23 -124.6(3) . . . . ?
P2 Fe2 S1 C23 47.83(12) . . . . ?
S2 Fe2 S1 C23 -53.40(12) . . . . ?
Fe1 Fe2 S1 C23 -107.22(12) . . . . ?
C3 Fe2 S1 Fe1 -106.04(10) . . . . ?
C4 Fe2 S1 Fe1 -17.4(3) . . . . ?
P2 Fe2 S1 Fe1 155.05(3) . . . . ?
S2 Fe2 S1 Fe1 53.82(4) . . . . ?
C3 Fe2 S2 C24 119.2(3) . . . . ?
C4 Fe2 S2 C24 -147.30(16) . . . . ?
P2 Fe2 S2 C24 -53.48(12) . . . . ?
S1 Fe2 S2 C24 56.28(11) . . . . ?
Fe1 Fe2 S2 C24 109.69(11) . . . . ?
C3 Fe2 S2 Fe1 9.5(3) . . . . ?
C4 Fe2 S2 Fe1 103.01(13) . . . . ?
P2 Fe2 S2 Fe1 -163.17(3) . . . . ?
S1 Fe2 S2 Fe1 -53.41(3) . . . . ?
C1 Fe1 S2 C24 -116.4(3) . . . . ?
C2 Fe1 S2 C24 157.09(13) . . . . ?
P1 Fe1 S2 C24 58.79(11) . . . . ?
S1 Fe1 S2 C24 -48.38(11) . . . . ?
Fe2 Fe1 S2 C24 -102.32(11) . . . . ?
C1 Fe1 S2 Fe2 -14.0(3) . . . . ?
C2 Fe1 S2 Fe2 -100.59(9) . . . . ?
P1 Fe1 S2 Fe2 161.11(3) . . . . ?
S1 Fe1 S2 Fe2 53.94(4) . . . . ?
C2 Fe1 C1 O1 69(6) . . . . ?
P1 Fe1 C1 O1 168(6) . . . . ?
S1 Fe1 C1 O1 -84(6) . . . . ?
S2 Fe1 C1 O1 -17(7) . . . . ?
Fe2 Fe1 C1 O1 -29(6) . . . . ?
C1 Fe1 C2 O2 -46(4) . . . . ?
P1 Fe1 C2 O2 -142(4) . . . . ?
S1 Fe1 C2 O2 39(5) . . . . ?
S2 Fe1 C2 O2 111(4) . . . . ?
Fe2 Fe1 C2 O2 56(4) . . . . ?
C4 Fe2 C3 O3 -100(4) . . . . ?
P2 Fe2 C3 O3 166(4) . . . . ?
S2 Fe2 C3 O3 -7(5) . . . . ?
S1 Fe2 C3 O3 55(4) . . . . ?
Fe1 Fe2 C3 O3 1(4) . . . . ?
C3 Fe2 C4 O4 84(12) . . . . ?
P2 Fe2 C4 O4 -176(100) . . . . ?
S2 Fe2 C4 O4 -73(12) . . . . ?
S1 Fe2 C4 O4 -3(12) . . . . ?
Fe1 Fe2 C4 O4 -17(12) . . . . ?
C11 P1 C5 C10 97.9(3) . . . . ?
C17 P1 C5 C10 -8.1(3) . . . . ?
Fe1 P1 C5 C10 -134.2(2) . . . . ?
C11 P1 C5 C6 -80.9(3) . . . . ?
C17 P1 C5 C6 173.2(2) . . . . ?
Fe1 P1 C5 C6 47.1(3) . . . . ?
C10 C5 C6 C7 0.8(4) . . . . ?
P1 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C5 0.6(5) . . . . ?
C6 C5 C10 C9 -1.0(4) . . . . ?
P1 C5 C10 C9 -179.8(2) . . . . ?
C17 P1 C11 C16 -103.9(2) . . . . ?
C5 P1 C11 C16 149.7(2) . . . . ?
Fe1 P1 C11 C16 24.7(3) . . . . ?
C17 P1 C11 C12 74.5(3) . . . . ?
C5 P1 C11 C12 -31.8(3) . . . . ?
Fe1 P1 C11 C12 -156.8(2) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
P1 C11 C12 C13 -178.4(3) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
P1 C11 C16 C15 178.0(2) . . . . ?
C11 P1 C17 C18 15.6(3) . . . . ?
C5 P1 C17 C18 120.5(2) . . . . ?
Fe1 P1 C17 C18 -114.6(2) . . . . ?
C11 P1 C17 C22 -168.5(2) . . . . ?
C5 P1 C17 C22 -63.5(2) . . . . ?
Fe1 P1 C17 C22 61.3(2) . . . . ?
C22 C17 C18 C19 -0.1(4) . . . . ?
P1 C17 C18 C19 175.8(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C17 1.7(4) . . . . ?
C18 C17 C22 C21 -1.1(4) . . . . ?
P1 C17 C22 C21 -177.2(2) . . . . ?
C24 N1 C23 S1 70.2(3) . . . . ?
C43 N1 C23 S1 -165.3(3) . . . . ?
Fe1 S1 C23 N1 -70.9(2) . . . . ?
Fe2 S1 C23 N1 3.0(3) . . . . ?
C23 N1 C24 S2 -66.3(3) . . . . ?
C43 N1 C24 S2 168.1(2) . . . . ?
Fe2 S2 C24 N1 -10.7(2) . . . . ?
Fe1 S2 C24 N1 62.9(2) . . . . ?
C37 P2 C25 C26 127.3(3) . . . . ?
C31 P2 C25 C26 -129.6(3) . . . . ?
Fe2 P2 C25 C26 -4.1(3) . . . . ?
C37 P2 C25 C30 -58.4(3) . . . . ?
C31 P2 C25 C30 44.7(3) . . . . ?
Fe2 P2 C25 C30 170.2(2) . . . . ?
C30 C25 C26 C27 0.6(5) . . . . ?
P2 C25 C26 C27 175.1(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C26 C25 C30 C29 -1.4(5) . . . . ?
P2 C25 C30 C29 -175.8(3) . . . . ?
C25 P2 C31 C36 -86.4(3) . . . . ?
C37 P2 C31 C36 21.9(3) . . . . ?
Fe2 P2 C31 C36 145.2(3) . . . . ?
C25 P2 C31 C32 87.9(3) . . . . ?
C37 P2 C31 C32 -163.8(3) . . . . ?
Fe2 P2 C31 C32 -40.6(3) . . . . ?
C36 C31 C32 C33 1.1(6) . . . . ?
P2 C31 C32 C33 -173.3(3) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C32 C31 C36 C35 -0.9(5) . . . . ?
P2 C31 C36 C35 173.4(3) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C25 P2 C37 C42 -8.2(3) . . . . ?
C31 P2 C37 C42 -111.0(3) . . . . ?
Fe2 P2 C37 C42 125.7(3) . . . . ?
C25 P2 C37 C38 170.0(2) . . . . ?
C31 P2 C37 C38 67.2(3) . . . . ?
Fe2 P2 C37 C38 -56.2(3) . . . . ?
C42 C37 C38 C39 0.3(5) . . . . ?
P2 C37 C38 C39 -177.9(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C38 C37 C42 C41 0.1(5) . . . . ?
P2 C37 C42 C41 178.2(3) . . . . ?
C40 C41 C42 C37 -0.3(6) . . . . ?
C23 N1 C43 C44 71.8(5) . . . . ?
C24 N1 C43 C44 -162.3(4) . . . . ?
N1 C43 C44 O5 -77.1(7) . . . . ?
C45 O5 C44 C43 -109.4(7) . . . . ?
C44 O5 C45 O6 7.5(11) . . . . ?
C44 O5 C45 C46 -173.2(8) . . . . ?
O6 C45 C46 C47 -171.6(9) . . . . ?
O5 C45 C46 C47 9.2(14) . . . . ?
C48 O8 C47 O7 -25.7(12) . . . . ?
C48 O8 C47 C46 -176.7(9) . . . . ?
C45 C46 C47 O7 83.9(14) . . . . ?
C45 C46 C47 O8 -125.2(10) . . . . ?
C47 O8 C48 C49 -116.5(10) . . . . ?
C44' O5' C45' O6' 9.0(17) . . . . ?
C44' O5' C45' C46' -169.7(9) . . . . ?
O6' C45' C46' C47' -122.6(15) . . . . ?
O5' C45' C46' C47' 56.1(11) . . . . ?
C48' O8' C47' O7' 0.7(3) . . . . ?
C48' O8' C47' C46' -179.7(5) . . . . ?
C45' C46' C47' O7' 58.6(9) . . . . ?
C45' C46' C47' O8' -120.9(8) . . . . ?
C47' O8' C48' C49' 136.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.067