# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Mei Wang'
_publ_contact_author_email       SYMBUENO@DLUT.EDU.CN

_publ_section_title              
;
A proton-hydride diiron complex with a base-containing
diphosphine ligand relevant to the [FeFe]-hydrogenase active site
;
loop_
_publ_author_name
'Mei Wang.'
'Ping Li.'
'Jihong Liu.'
'Licheng Sun.'
'Ning Wang.'
;
Tingting Zhang
;

# Attachment 'B811352A-ChemCommun.cif'

#A proton-hydride diiron complex
#with a base-containing diphosphine ligand
#relevant to the [FeFe]-hydrogenase active site
#Ning Wang, Mei Wang, Tingting Zhang, Ping Li, Jihong Liu, and Licheng Sun

data_1
_database_code_depnum_ccdc_archive 'CCDC 693384'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H37 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C36 H37 Fe2 N O4 P2 S2'
_chemical_formula_weight         785.43

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                   11.1157(9)
_cell_length_b                   11.4433(8)
_cell_length_c                   14.6215(11)
_cell_angle_alpha                98.316(5)
_cell_angle_beta                 100.308(5)
_cell_angle_gamma                97.616(5)
_cell_volume                     1786.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4998
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.11

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15635
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6221
_reflns_number_gt                4132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0506P)^2^+0.0894P] 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         6221
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Fe2 Fe 0.19982(5) 0.54761(4) 0.27054(3) 0.02486(15) Uani 1 1 d . . .
Fe1 Fe 0.16221(5) 0.37985(4) 0.36514(4) 0.03175(16) Uani 1 1 d . . .
S1 S 0.08212(9) 0.55141(8) 0.38104(6) 0.0302(2) Uani 1 1 d . . .
S2 S 0.34509(9) 0.50305(8) 0.38354(6) 0.0306(2) Uani 1 1 d . . .
P1 P 0.29584(9) 0.48674(8) 0.15659(7) 0.0269(2) Uani 1 1 d . . .
P2 P 0.23962(9) 0.73584(8) 0.25390(7) 0.0267(2) Uani 1 1 d . . .
N1 N 0.3015(3) 0.6983(3) 0.0816(2) 0.0384(8) Uani 1 1 d . . .
O1 O 0.1697(3) 0.3138(3) 0.5520(2) 0.0591(9) Uani 1 1 d . . .
O2 O -0.0864(3) 0.2564(3) 0.2698(3) 0.0658(10) Uani 1 1 d . . .
O3 O 0.2808(3) 0.1872(3) 0.2840(3) 0.0670(10) Uani 1 1 d . . .
O4 O -0.0306(3) 0.5032(3) 0.1319(2) 0.0479(8) Uani 1 1 d . . .
C1 C 0.1674(4) 0.3409(3) 0.4799(3) 0.0383(10) Uani 1 1 d . . .
C2 C 0.0107(5) 0.3054(4) 0.3067(3) 0.0437(11) Uani 1 1 d . . .
C3 C 0.2338(4) 0.2622(4) 0.3151(3) 0.0456(11) Uani 1 1 d . . .
C4 C 0.0618(4) 0.5210(3) 0.1864(3) 0.0317(9) Uani 1 1 d . . .
C7 C 0.1549(4) 0.6463(3) 0.4940(3) 0.0384(10) Uani 1 1 d . . .
H7A H 0.1103 0.7131 0.5028 0.046 Uiso 1 1 calc R . .
H7B H 0.1452 0.6005 0.5438 0.046 Uiso 1 1 calc R . .
C6 C 0.2902(4) 0.6955(3) 0.5059(3) 0.0388(10) Uani 1 1 d . . .
H6A H 0.3177 0.7466 0.5672 0.047 Uiso 1 1 calc R . .
H6B H 0.3000 0.7451 0.4584 0.047 Uiso 1 1 calc R . .
C5 C 0.3735(4) 0.6014(4) 0.4982(3) 0.0393(10) Uani 1 1 d . . .
H5A H 0.3639 0.5523 0.5460 0.047 Uiso 1 1 calc R . .
H5B H 0.4588 0.6415 0.5123 0.047 Uiso 1 1 calc R . .
C13 C 0.4633(3) 0.4919(3) 0.1846(2) 0.0273(8) Uani 1 1 d . . .
C14 C 0.5117(4) 0.4012(4) 0.2258(3) 0.0349(9) Uani 1 1 d . . .
H14A H 0.4581 0.3367 0.2355 0.042 Uiso 1 1 calc R . .
C15 C 0.6380(4) 0.4059(4) 0.2524(3) 0.0403(10) Uani 1 1 d . . .
H15A H 0.6689 0.3444 0.2795 0.048 Uiso 1 1 calc R . .
C16 C 0.7178(4) 0.5006(4) 0.2390(3) 0.0440(11) Uani 1 1 d . . .
H16A H 0.8029 0.5045 0.2581 0.053 Uiso 1 1 calc R . .
C17 C 0.6717(4) 0.5899(4) 0.1974(3) 0.0480(11) Uani 1 1 d . . .
H17A H 0.7262 0.6535 0.1874 0.058 Uiso 1 1 calc R . .
C18 C 0.5460(4) 0.5865(3) 0.1702(3) 0.0381(10) Uani 1 1 d . . .
H18A H 0.5162 0.6478 0.1422 0.046 Uiso 1 1 calc R . .
C19 C 0.2436(4) 0.3364(3) 0.0853(2) 0.0305(9) Uani 1 1 d . . .
C20 C 0.3138(4) 0.2926(4) 0.0228(3) 0.0413(10) Uani 1 1 d . . .
H20A H 0.3899 0.3367 0.0215 0.050 Uiso 1 1 calc R . .
C21 C 0.2724(5) 0.1834(4) -0.0382(3) 0.0510(12) Uani 1 1 d . . .
H21A H 0.3205 0.1549 -0.0797 0.061 Uiso 1 1 calc R . .
C22 C 0.1603(5) 0.1184(4) -0.0365(3) 0.0515(12) Uani 1 1 d . . .
H22A H 0.1326 0.0451 -0.0764 0.062 Uiso 1 1 calc R . .
C23 C 0.0890(4) 0.1615(4) 0.0239(3) 0.0487(12) Uani 1 1 d . . .
H23A H 0.0121 0.1182 0.0240 0.058 Uiso 1 1 calc R . .
C24 C 0.1312(4) 0.2693(3) 0.0846(3) 0.0411(10) Uani 1 1 d . . .
H24A H 0.0825 0.2971 0.1258 0.049 Uiso 1 1 calc R . .
C25 C 0.3931(3) 0.8293(3) 0.2937(2) 0.0301(9) Uani 1 1 d . . .
C26 C 0.4928(4) 0.7852(4) 0.3400(3) 0.0382(10) Uani 1 1 d . . .
H26A H 0.4825 0.7073 0.3522 0.046 Uiso 1 1 calc R . .
C27 C 0.6076(4) 0.8571(4) 0.3680(3) 0.0531(12) Uani 1 1 d . . .
H27A H 0.6746 0.8263 0.3975 0.064 Uiso 1 1 calc R . .
C28 C 0.6240(4) 0.9729(4) 0.3530(3) 0.0531(12) Uani 1 1 d . . .
H28A H 0.7011 1.0213 0.3741 0.064 Uiso 1 1 calc R . .
C29 C 0.5259(4) 1.0173(4) 0.3065(3) 0.0459(11) Uani 1 1 d . . .
H29A H 0.5368 1.0954 0.2949 0.055 Uiso 1 1 calc R . .
C30 C 0.4122(4) 0.9465(3) 0.2773(3) 0.0373(10) Uani 1 1 d . . .
H30A H 0.3464 0.9773 0.2459 0.045 Uiso 1 1 calc R . .
C31 C 0.1381(3) 0.8339(3) 0.2994(3) 0.0295(9) Uani 1 1 d . . .
C32 C 0.1804(4) 0.9261(3) 0.3762(3) 0.0351(9) Uani 1 1 d . . .
H32A H 0.2631 0.9383 0.4066 0.042 Uiso 1 1 calc R . .
C33 C 0.1033(4) 0.9994(4) 0.4082(3) 0.0421(10) Uani 1 1 d . . .
H33A H 0.1342 1.0610 0.4593 0.051 Uiso 1 1 calc R . .
C34 C -0.0191(4) 0.9821(4) 0.3651(3) 0.0463(11) Uani 1 1 d . . .
H34A H -0.0713 1.0323 0.3865 0.056 Uiso 1 1 calc R . .
C35 C -0.0648(4) 0.8902(4) 0.2900(3) 0.0486(11) Uani 1 1 d . . .
H35A H -0.1482 0.8776 0.2611 0.058 Uiso 1 1 calc R . .
C36 C 0.0137(4) 0.8161(4) 0.2575(3) 0.0396(10) Uani 1 1 d . . .
H36A H -0.0177 0.7539 0.2069 0.047 Uiso 1 1 calc R . .
C8 C 0.2709(4) 0.5685(3) 0.0571(3) 0.0342(9) Uani 1 1 d . A .
H8A H 0.3201 0.5411 0.0123 0.041 Uiso 1 1 calc R . .
H8B H 0.1845 0.5476 0.0256 0.041 Uiso 1 1 calc R . .
C9 C 0.2114(4) 0.7522(3) 0.1288(3) 0.0326(9) Uani 1 1 d . A .
H9A H 0.1281 0.7134 0.0981 0.039 Uiso 1 1 calc R . .
H9B H 0.2184 0.8364 0.1241 0.039 Uiso 1 1 calc R . .
C10 C 0.2989(10) 0.7341(9) -0.0149(7) 0.036(2) Uani 0.583(13) 1 d P A 1
H10A H 0.2139 0.7244 -0.0490 0.043 Uiso 0.583(13) 1 calc PR A 1
H10B H 0.3429 0.6831 -0.0513 0.043 Uiso 0.583(13) 1 calc PR A 1
C11 C 0.3602(8) 0.8645(7) -0.0018(5) 0.042(3) Uani 0.583(13) 1 d P A 1
H11A H 0.3053 0.9164 0.0204 0.051 Uiso 0.583(13) 1 calc PR A 1
H11B H 0.4362 0.8782 0.0455 0.051 Uiso 0.583(13) 1 calc PR A 1
C12 C 0.3887(18) 0.8944(18) -0.0929(14) 0.056(4) Uani 0.583(13) 1 d P A 1
H12A H 0.4272 0.9766 -0.0833 0.085 Uiso 0.583(13) 1 calc PR A 1
H12B H 0.3133 0.8819 -0.1394 0.085 Uiso 0.583(13) 1 calc PR A 1
H12C H 0.4440 0.8438 -0.1144 0.085 Uiso 0.583(13) 1 calc PR A 1
C10' C 0.3589(14) 0.7795(13) 0.0250(10) 0.039(4) Uani 0.417(13) 1 d P A 2
H10C H 0.3887 0.8578 0.0637 0.047 Uiso 0.417(13) 1 calc PR A 2
H10D H 0.4296 0.7485 0.0063 0.047 Uiso 0.417(13) 1 calc PR A 2
C11' C 0.2722(11) 0.7915(11) -0.0589(8) 0.043(4) Uani 0.417(13) 1 d P A 2
H11D H 0.2032 0.8263 -0.0407 0.051 Uiso 0.417(13) 1 calc PR A 2
H11E H 0.2398 0.7133 -0.0970 0.051 Uiso 0.417(13) 1 calc PR A 2
C12' C 0.339(2) 0.874(3) -0.118(2) 0.053(6) Uani 0.417(13) 1 d P A 2
H12F H 0.2817 0.8812 -0.1730 0.080 Uiso 0.417(13) 1 calc PR A 2
H12G H 0.4069 0.8384 -0.1362 0.080 Uiso 0.417(13) 1 calc PR A 2
H12D H 0.3704 0.9512 -0.0801 0.080 Uiso 0.417(13) 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
Fe2 0.0217(3) 0.0278(3) 0.0263(3) 0.0054(2) 0.0066(2) 0.0052(2)
Fe1 0.0345(4) 0.0288(3) 0.0369(3) 0.0099(2) 0.0139(3) 0.0093(2)
S1 0.0292(6) 0.0325(5) 0.0334(5) 0.0082(4) 0.0131(4) 0.0095(4)
S2 0.0279(6) 0.0361(5) 0.0309(5) 0.0088(4) 0.0069(4) 0.0112(4)
P1 0.0247(6) 0.0286(5) 0.0279(5) 0.0039(4) 0.0073(4) 0.0043(4)
P2 0.0227(5) 0.0289(5) 0.0301(5) 0.0081(4) 0.0063(4) 0.0052(4)
N1 0.042(2) 0.0403(19) 0.044(2) 0.0229(15) 0.0198(17) 0.0142(16)
O1 0.079(3) 0.068(2) 0.0482(19) 0.0299(16) 0.0289(18) 0.0331(19)
O2 0.048(2) 0.058(2) 0.084(3) 0.0077(18) 0.0042(19) -0.0048(18)
O3 0.087(3) 0.0390(18) 0.097(3) 0.0195(17) 0.055(2) 0.0306(18)
O4 0.0258(17) 0.067(2) 0.0433(17) 0.0042(14) -0.0052(14) 0.0035(14)
C1 0.039(3) 0.035(2) 0.049(3) 0.0125(19) 0.019(2) 0.0151(19)
C2 0.056(3) 0.033(2) 0.048(3) 0.0093(19) 0.020(2) 0.014(2)
C3 0.056(3) 0.037(2) 0.053(3) 0.018(2) 0.026(2) 0.006(2)
C4 0.035(3) 0.033(2) 0.032(2) 0.0049(16) 0.019(2) 0.0073(18)
C7 0.046(3) 0.037(2) 0.037(2) 0.0047(17) 0.016(2) 0.0136(19)
C6 0.052(3) 0.037(2) 0.027(2) 0.0031(17) 0.0056(19) 0.009(2)
C5 0.038(3) 0.048(2) 0.030(2) 0.0055(18) 0.0014(18) 0.010(2)
C13 0.025(2) 0.0323(19) 0.025(2) 0.0010(15) 0.0084(16) 0.0059(16)
C14 0.030(2) 0.042(2) 0.036(2) 0.0099(18) 0.0121(18) 0.0077(18)
C15 0.035(3) 0.056(3) 0.034(2) 0.0108(19) 0.0085(19) 0.019(2)
C16 0.027(2) 0.064(3) 0.042(2) 0.003(2) 0.0074(19) 0.014(2)
C17 0.028(3) 0.046(3) 0.067(3) 0.008(2) 0.014(2) -0.005(2)
C18 0.032(2) 0.035(2) 0.051(3) 0.0113(18) 0.013(2) 0.0049(18)
C19 0.033(2) 0.0287(19) 0.029(2) 0.0010(15) 0.0068(17) 0.0057(17)
C20 0.039(3) 0.042(2) 0.043(2) 0.0003(19) 0.016(2) 0.002(2)
C21 0.060(3) 0.041(2) 0.055(3) -0.002(2) 0.025(2) 0.012(2)
C22 0.067(3) 0.034(2) 0.050(3) -0.0033(19) 0.015(2) 0.001(2)
C23 0.046(3) 0.038(2) 0.058(3) 0.001(2) 0.015(2) -0.008(2)
C24 0.037(3) 0.035(2) 0.050(3) 0.0019(19) 0.015(2) -0.0007(19)
C25 0.027(2) 0.033(2) 0.034(2) 0.0071(16) 0.0110(17) 0.0084(17)
C26 0.032(2) 0.035(2) 0.047(2) 0.0090(18) 0.005(2) 0.0069(19)
C27 0.027(3) 0.044(3) 0.083(3) 0.005(2) 0.000(2) 0.009(2)
C28 0.025(3) 0.045(3) 0.083(3) 0.005(2) 0.010(2) -0.007(2)
C29 0.036(3) 0.034(2) 0.069(3) 0.009(2) 0.020(2) -0.001(2)
C30 0.032(2) 0.037(2) 0.045(2) 0.0109(18) 0.0087(19) 0.0066(19)
C31 0.029(2) 0.0286(19) 0.035(2) 0.0109(16) 0.0116(17) 0.0048(17)
C32 0.030(2) 0.037(2) 0.042(2) 0.0098(17) 0.0115(18) 0.0078(18)
C33 0.047(3) 0.037(2) 0.044(2) 0.0019(18) 0.017(2) 0.009(2)
C34 0.043(3) 0.046(3) 0.059(3) 0.012(2) 0.028(2) 0.017(2)
C35 0.029(3) 0.061(3) 0.058(3) 0.007(2) 0.012(2) 0.014(2)
C36 0.033(3) 0.045(2) 0.041(2) 0.0032(18) 0.0095(19) 0.0105(19)
C8 0.031(2) 0.043(2) 0.031(2) 0.0076(17) 0.0096(18) 0.0099(18)
C9 0.028(2) 0.041(2) 0.033(2) 0.0122(17) 0.0097(17) 0.0094(18)
C10 0.046(6) 0.031(5) 0.034(5) 0.012(4) 0.010(4) 0.007(4)
C11 0.052(5) 0.035(5) 0.042(5) 0.011(4) 0.015(4) 0.003(4)
C12 0.076(14) 0.051(8) 0.051(10) 0.018(7) 0.029(9) 0.009(8)
C10' 0.037(8) 0.045(9) 0.047(8) 0.013(6) 0.029(6) 0.011(6)
C11' 0.047(8) 0.040(7) 0.047(8) 0.005(6) 0.025(6) 0.010(6)
C12' 0.068(17) 0.049(11) 0.050(14) 0.021(9) 0.026(10) 0.000(10)

_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
Fe2 C4 1.747(4) . ?
Fe2 P2 2.1981(10) . ?
Fe2 P1 2.2132(11) . ?
Fe2 S1 2.2527(10) . ?
Fe2 S2 2.2593(10) . ?
Fe2 Fe1 2.5565(7) . ?
Fe1 C2 1.786(5) . ?
Fe1 C3 1.786(5) . ?
Fe1 C1 1.790(4) . ?
Fe1 S1 2.2596(11) . ?
Fe1 S2 2.2644(11) . ?
S1 C7 1.826(4) . ?
S2 C5 1.830(4) . ?
P1 C13 1.824(4) . ?
P1 C8 1.840(4) . ?
P1 C19 1.840(3) . ?
P2 C31 1.834(4) . ?
P2 C25 1.837(4) . ?
P2 C9 1.840(4) . ?
N1 C8 1.456(5) . ?
N1 C9 1.465(5) . ?
N1 C10' 1.486(13) . ?
N1 C10 1.522(9) . ?
O1 C1 1.139(5) . ?
O2 C2 1.146(5) . ?
O3 C3 1.143(5) . ?
O4 C4 1.156(4) . ?
C7 C6 1.505(6) . ?
C6 C5 1.515(6) . ?
C13 C18 1.390(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.380(6) . ?
C15 C16 1.367(6) . ?
C16 C17 1.373(6) . ?
C17 C18 1.377(6) . ?
C19 C24 1.374(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.396(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.371(6) . ?
C23 C24 1.382(5) . ?
C25 C26 1.386(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.381(6) . ?
C27 C28 1.369(6) . ?
C28 C29 1.376(6) . ?
C29 C30 1.367(6) . ?
C31 C36 1.384(5) . ?
C31 C32 1.389(5) . ?
C32 C33 1.370(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.376(6) . ?
C35 C36 1.392(6) . ?
C10 C11 1.527(14) . ?
C11 C12 1.50(2) . ?
C10' C11' 1.45(2) . ?
C11' C12' 1.57(3) . ?

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
C4 Fe2 P2 92.64(12) . . ?
C4 Fe2 P1 88.41(12) . . ?
P2 Fe2 P1 92.51(4) . . ?
C4 Fe2 S1 87.15(12) . . ?
P2 Fe2 S1 103.96(4) . . ?
P1 Fe2 S1 163.11(4) . . ?
C4 Fe2 S2 155.86(12) . . ?
P2 Fe2 S2 111.38(4) . . ?
P1 Fe2 S2 92.79(4) . . ?
S1 Fe2 S2 84.75(4) . . ?
C4 Fe2 Fe1 101.31(12) . . ?
P2 Fe2 Fe1 154.00(4) . . ?
P1 Fe2 Fe1 109.54(3) . . ?
S1 Fe2 Fe1 55.62(3) . . ?
S2 Fe2 Fe1 55.68(3) . . ?
C2 Fe1 C3 92.41(19) . . ?
C2 Fe1 C1 100.40(19) . . ?
C3 Fe1 C1 98.57(18) . . ?
C2 Fe1 S1 87.58(13) . . ?
C3 Fe1 S1 159.67(14) . . ?
C1 Fe1 S1 101.42(12) . . ?
C2 Fe1 S2 156.67(14) . . ?
C3 Fe1 S2 87.64(14) . . ?
C1 Fe1 S2 102.66(14) . . ?
S1 Fe1 S2 84.48(4) . . ?
C2 Fe1 Fe2 102.26(13) . . ?
C3 Fe1 Fe2 104.99(13) . . ?
C1 Fe1 Fe2 146.32(13) . . ?
S1 Fe1 Fe2 55.36(3) . . ?
S2 Fe1 Fe2 55.50(3) . . ?
C7 S1 Fe2 114.88(14) . . ?
C7 S1 Fe1 110.40(14) . . ?
Fe2 S1 Fe1 69.02(3) . . ?
C5 S2 Fe2 115.24(13) . . ?
C5 S2 Fe1 108.37(15) . . ?
Fe2 S2 Fe1 68.82(3) . . ?
C13 P1 C8 104.21(18) . . ?
C13 P1 C19 101.69(17) . . ?
C8 P1 C19 95.87(17) . . ?
C13 P1 Fe2 119.01(11) . . ?
C8 P1 Fe2 113.01(13) . . ?
C19 P1 Fe2 119.63(13) . . ?
C31 P2 C25 102.22(17) . . ?
C31 P2 C9 100.79(17) . . ?
C25 P2 C9 99.17(17) . . ?
C31 P2 Fe2 115.61(12) . . ?
C25 P2 Fe2 123.91(12) . . ?
C9 P2 Fe2 111.70(13) . . ?
C8 N1 C9 113.0(3) . . ?
C8 N1 C10' 126.0(6) . . ?
C9 N1 C10' 111.9(5) . . ?
C8 N1 C10 101.7(4) . . ?
C9 N1 C10 111.0(4) . . ?
C10' N1 C10 33.1(5) . . ?
O1 C1 Fe1 178.6(4) . . ?
O2 C2 Fe1 179.2(4) . . ?
O3 C3 Fe1 179.1(4) . . ?
O4 C4 Fe2 178.9(3) . . ?
C6 C7 S1 116.1(3) . . ?
C7 C6 C5 114.6(3) . . ?
C6 C5 S2 115.5(3) . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 P1 122.3(3) . . ?
C14 C13 P1 119.6(3) . . ?
C15 C14 C13 121.0(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 119.7(4) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 120.2(4) . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 P1 122.5(3) . . ?
C20 C19 P1 119.3(3) . . ?
C19 C20 C21 121.1(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 120.1(4) . . ?
C22 C23 C24 120.0(4) . . ?
C19 C24 C23 121.4(4) . . ?
C26 C25 C30 118.3(4) . . ?
C26 C25 P2 121.2(3) . . ?
C30 C25 P2 120.6(3) . . ?
C27 C26 C25 119.9(4) . . ?
C28 C27 C26 121.0(4) . . ?
C27 C28 C29 119.5(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C25 121.3(4) . . ?
C36 C31 C32 117.7(4) . . ?
C36 C31 P2 119.7(3) . . ?
C32 C31 P2 122.7(3) . . ?
C33 C32 C31 121.7(4) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 119.8(4) . . ?
C34 C35 C36 120.0(4) . . ?
C31 C36 C35 120.7(4) . . ?
N1 C8 P1 115.6(3) . . ?
N1 C9 P2 110.1(2) . . ?
N1 C10 C11 109.0(7) . . ?
C12 C11 C10 110.6(9) . . ?
C11' C10' N1 112.1(12) . . ?
C10' C11' C12' 109.8(12) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.086

#===END

data_[1(HNHu)](OTf)2
_database_code_depnum_ccdc_archive 'CCDC 693385'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 F6 Fe2 N O11 P2 S4'
_chemical_formula_sum            'C38 H41 F6 Fe2 N O11 P2 S4'
_chemical_formula_weight         1103.60

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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

_cell_length_a                   37.62(2)
_cell_length_b                   11.521(7)
_cell_length_c                   21.396(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.072(8)
_cell_angle_gamma                90.00
_cell_volume                     9267(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2176
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      18.71

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4512
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21888
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8159
_reflns_number_gt                4786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0486P)^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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8159
_refine_ls_number_parameters     593
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_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
Fe2 Fe 0.158921(15) 0.36935(5) 0.01271(3) 0.03475(17) Uani 1 1 d . . .
Fe1 Fe 0.139901(18) 0.57369(5) -0.02948(3) 0.0486(2) Uani 1 1 d . . .
P1 P 0.13329(3) 0.31940(9) 0.10053(5) 0.0361(3) Uani 1 1 d . . .
P2 P 0.13607(3) 0.22397(9) -0.04474(5) 0.0370(3) Uani 1 1 d . . .
S2 S 0.17519(3) 0.54016(9) 0.05593(5) 0.0449(3) Uani 1 1 d . . .
S1 S 0.17707(3) 0.45135(9) -0.07660(5) 0.0441(3) Uani 1 1 d . . .
O4 O 0.21765(8) 0.2247(3) 0.05455(14) 0.0550(8) Uani 1 1 d . . .
N1 N 0.09989(10) 0.1149(3) 0.05910(16) 0.0393(9) Uani 1 1 d . . .
C25 C 0.16640(11) 0.1410(3) -0.09162(19) 0.0399(10) Uani 1 1 d . . .
C13 C 0.16087(11) 0.3433(3) 0.17037(18) 0.0408(11) Uani 1 1 d . . .
C4 C 0.19463(12) 0.2825(3) 0.03703(18) 0.0384(10) Uani 1 1 d . . .
C30 C 0.20138(12) 0.1734(4) -0.09939(19) 0.0466(11) Uani 1 1 d . . .
H30A H 0.2104 0.2378 -0.0780 0.056 Uiso 1 1 calc R . .
C31 C 0.10265(12) 0.2651(3) -0.1044(2) 0.0419(11) Uani 1 1 d . . .
C8 C 0.12539(11) 0.1623(3) 0.10729(18) 0.0394(10) Uani 1 1 d . . .
H8A H 0.1479 0.1221 0.1043 0.047 Uiso 1 1 calc R . .
H8B H 0.1164 0.1463 0.1483 0.047 Uiso 1 1 calc R . .
C9 C 0.11633(12) 0.0984(3) -0.00353(18) 0.0420(11) Uani 1 1 d . . .
H9A H 0.0982 0.0654 -0.0315 0.050 Uiso 1 1 calc R . .
H9B H 0.1348 0.0403 0.0019 0.050 Uiso 1 1 calc R . .
C14 C 0.16080(13) 0.4513(4) 0.1991(2) 0.0558(13) Uani 1 1 d . . .
H14A H 0.1447 0.5077 0.1852 0.067 Uiso 1 1 calc R . .
C10 C 0.08538(12) -0.0022(4) 0.08011(19) 0.0469(11) Uani 1 1 d . . .
H10A H 0.0701 -0.0337 0.0467 0.056 Uiso 1 1 calc R . .
H10B H 0.1051 -0.0554 0.0868 0.056 Uiso 1 1 calc R . .
C19 C 0.08952(11) 0.3724(3) 0.1211(2) 0.0441(11) Uani 1 1 d . . .
C11 C 0.06471(12) 0.0036(4) 0.1388(2) 0.0601(13) Uani 1 1 d . . .
H11A H 0.0480 0.0677 0.1361 0.072 Uiso 1 1 calc R . .
H11B H 0.0808 0.0170 0.1745 0.072 Uiso 1 1 calc R . .
O3 O 0.08912(11) 0.6933(3) 0.0495(2) 0.0910(13) Uani 1 1 d . . .
C7 C 0.22111(12) 0.5793(4) 0.0412(2) 0.0542(12) Uani 1 1 d . . .
H7A H 0.2214 0.6594 0.0273 0.065 Uiso 1 1 calc R . .
H7B H 0.2347 0.5753 0.0805 0.065 Uiso 1 1 calc R . .
C18 C 0.18519(12) 0.2609(4) 0.1928(2) 0.0497(12) Uani 1 1 d . . .
H18A H 0.1857 0.1878 0.1744 0.060 Uiso 1 1 calc R . .
C24 C 0.06633(13) 0.4166(4) 0.0763(2) 0.0582(13) Uani 1 1 d . . .
H24A H 0.0736 0.4254 0.0355 0.070 Uiso 1 1 calc R . .
C3 C 0.10833(15) 0.6478(4) 0.0188(3) 0.0630(14) Uani 1 1 d . . .
C29 C 0.22309(13) 0.1124(4) -0.1382(2) 0.0599(13) Uani 1 1 d . . .
H29A H 0.2465 0.1359 -0.1431 0.072 Uiso 1 1 calc R . .
C5 C 0.22272(12) 0.5045(4) -0.0701(2) 0.0540(12) Uani 1 1 d . . .
H5A H 0.2372 0.4561 -0.0961 0.065 Uiso 1 1 calc R . .
H5B H 0.2232 0.5825 -0.0872 0.065 Uiso 1 1 calc R . .
S3 S 0.05412(4) 0.86642(13) -0.09073(7) 0.0701(4) Uani 1 1 d . . .
C27 C 0.17600(15) -0.0174(4) -0.1623(2) 0.0606(14) Uani 1 1 d . . .
H27A H 0.1674 -0.0826 -0.1835 0.073 Uiso 1 1 calc R . .
O1 O 0.17801(12) 0.7835(3) -0.0630(2) 0.0994(14) Uani 1 1 d . . .
C33 C 0.08651(16) 0.3182(4) -0.2097(2) 0.0740(16) Uani 1 1 d . . .
H33A H 0.0933 0.3337 -0.2502 0.089 Uiso 1 1 calc R . .
C32 C 0.11191(13) 0.2860(4) -0.1645(2) 0.0558(13) Uani 1 1 d . . .
H32A H 0.1355 0.2784 -0.1752 0.067 Uiso 1 1 calc R . .
C2 C 0.11010(16) 0.5743(4) -0.0977(3) 0.0687(16) Uani 1 1 d . . .
O2 O 0.09239(12) 0.5750(3) -0.1413(2) 0.0991(15) Uani 1 1 d . . .
O6 O 0.09094(9) 0.8531(3) -0.07827(19) 0.0848(12) Uani 1 1 d . . .
C1 C 0.16232(15) 0.7055(4) -0.0500(2) 0.0652(15) Uani 1 1 d . . .
C26 C 0.15402(13) 0.0435(4) -0.1237(2) 0.0511(12) Uani 1 1 d . . .
H26A H 0.1307 0.0190 -0.1192 0.061 Uiso 1 1 calc R . .
O7 O 0.03792(11) 0.9665(3) -0.06166(19) 0.1079(15) Uani 1 1 d . . .
C34 C 0.05195(16) 0.3273(5) -0.1955(3) 0.0736(16) Uani 1 1 d . . .
H34A H 0.0349 0.3475 -0.2262 0.088 Uiso 1 1 calc R . .
C16 C 0.20863(15) 0.3929(5) 0.2687(2) 0.0717(16) Uani 1 1 d . . .
H16A H 0.2250 0.4101 0.3010 0.086 Uiso 1 1 calc R . .
C35 C 0.04220(14) 0.3064(5) -0.1355(3) 0.0772(17) Uani 1 1 d . . .
H35A H 0.0184 0.3124 -0.1256 0.093 Uiso 1 1 calc R . .
O5 O 0.03334(10) 0.7632(4) -0.0867(2) 0.1187(16) Uani 1 1 d . . .
C28 C 0.21000(15) 0.0170(5) -0.1694(2) 0.0647(15) Uani 1 1 d . . .
H28A H 0.2246 -0.0244 -0.1957 0.078 Uiso 1 1 calc R . .
C36 C 0.06731(13) 0.2764(4) -0.0890(2) 0.0593(13) Uani 1 1 d . . .
H36A H 0.0605 0.2641 -0.0482 0.071 Uiso 1 1 calc R . .
C20 C 0.07822(14) 0.3596(4) 0.1810(2) 0.0663(14) Uani 1 1 d . . .
H20A H 0.0937 0.3295 0.2118 0.080 Uiso 1 1 calc R . .
C17 C 0.20854(13) 0.2862(5) 0.2418(2) 0.0634(14) Uani 1 1 d . . .
H17A H 0.2244 0.2297 0.2567 0.076 Uiso 1 1 calc R . .
C15 C 0.18461(16) 0.4756(5) 0.2482(2) 0.0744(17) Uani 1 1 d . . .
H15A H 0.1843 0.5480 0.2674 0.089 Uiso 1 1 calc R . .
C22 C 0.02141(15) 0.4333(5) 0.1505(3) 0.0849(18) Uani 1 1 d . . .
H22A H -0.0018 0.4522 0.1604 0.102 Uiso 1 1 calc R . .
C12 C 0.04477(15) -0.1088(4) 0.1477(3) 0.0868(18) Uani 1 1 d . . .
H12A H 0.0317 -0.1046 0.1853 0.130 Uiso 1 1 calc R . .
H12B H 0.0614 -0.1720 0.1508 0.130 Uiso 1 1 calc R . .
H12C H 0.0286 -0.1213 0.1126 0.130 Uiso 1 1 calc R . .
C21 C 0.04422(16) 0.3908(5) 0.1958(3) 0.0850(18) Uani 1 1 d . . .
H21A H 0.0368 0.3829 0.2366 0.102 Uiso 1 1 calc R . .
C6 C 0.23970(12) 0.5077(4) -0.0055(2) 0.0570(13) Uani 1 1 d . . .
H6B H 0.2414 0.4288 0.0101 0.068 Uiso 1 1 calc R . .
H6C H 0.2638 0.5370 -0.0085 0.068 Uiso 1 1 calc R . .
S4 S 0.30726(4) 0.60965(11) -0.12852(7) 0.0621(4) Uani 1 1 d . . .
C23 C 0.03210(14) 0.4484(5) 0.0915(3) 0.0840(18) Uani 1 1 d . . .
H23A H 0.0166 0.4799 0.0611 0.101 Uiso 1 1 calc R . .
C37 C 0.0504(2) 0.8988(7) -0.1723(3) 0.102(2) Uani 1 1 d . . .
O8 O 0.28065(9) 0.6938(3) -0.11979(18) 0.0777(11) Uani 1 1 d . . .
O9 O 0.29502(11) 0.5068(3) -0.1596(2) 0.1031(14) Uani 1 1 d . . .
O10 O 0.33071(11) 0.5911(4) -0.07649(18) 0.1149(16) Uani 1 1 d . . .
F3 F 0.06595(15) 0.9995(5) -0.1844(2) 0.164(2) Uani 1 1 d . . .
F2 F 0.01777(13) 0.9083(5) -0.1922(2) 0.195(3) Uani 1 1 d . . .
F1 F 0.06628(16) 0.8238(5) -0.2064(2) 0.181(2) Uani 1 1 d . . .
F6 F 0.35913(9) 0.5978(3) -0.20493(15) 0.0909(10) Uani 1 1 d . . .
F5 F 0.35414(9) 0.7612(3) -0.16066(17) 0.1118(13) Uani 1 1 d . . .
F4 F 0.31811(10) 0.7133(3) -0.23388(16) 0.1017(11) Uani 1 1 d . . .
C38 C 0.33588(15) 0.6720(5) -0.1846(3) 0.0660(15) Uani 1 1 d . . .
H100 H 0.1229(9) 0.447(3) -0.0111(17) 0.050(11) Uiso 1 1 d . . .
H101 H 0.0811(10) 0.161(3) 0.0534(17) 0.039(12) Uiso 1 1 d . . .
OW1 O 0.02918(9) 0.1714(4) 0.0259(2) 0.0869(12) Uani 1 1 d D . .
HW1 H 0.0007(5) 0.161(3) 0.0357(14) 0.022(9) Uiso 1 1 d D . .
HW2 H 0.0353(11) 0.182(7) 0.0686(13) 0.22(5) Uiso 1 1 d D . .

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
Fe2 0.0439(4) 0.0313(3) 0.0292(3) -0.0006(3) 0.0041(3) 0.0019(3)
Fe1 0.0663(5) 0.0348(4) 0.0447(4) 0.0037(3) 0.0037(3) 0.0081(3)
P1 0.0442(7) 0.0327(6) 0.0315(6) -0.0015(5) 0.0052(5) 0.0030(5)
P2 0.0436(7) 0.0362(6) 0.0313(6) -0.0012(5) 0.0023(5) 0.0015(5)
S2 0.0634(8) 0.0352(6) 0.0364(7) -0.0030(5) 0.0056(5) -0.0007(5)
S1 0.0581(8) 0.0416(6) 0.0331(6) 0.0026(5) 0.0066(5) -0.0002(5)
O4 0.053(2) 0.056(2) 0.056(2) 0.0020(16) 0.0000(17) 0.0135(17)
N1 0.045(2) 0.035(2) 0.038(2) 0.0011(16) 0.0023(18) 0.0000(18)
C25 0.049(3) 0.036(2) 0.035(3) 0.0031(19) -0.001(2) 0.004(2)
C13 0.061(3) 0.036(2) 0.025(2) -0.0006(19) 0.003(2) -0.002(2)
C4 0.051(3) 0.033(2) 0.031(3) -0.0020(19) 0.005(2) -0.007(2)
C30 0.054(3) 0.050(3) 0.035(3) -0.006(2) 0.002(2) 0.002(2)
C31 0.050(3) 0.034(2) 0.042(3) -0.003(2) -0.004(2) 0.005(2)
C8 0.046(3) 0.042(2) 0.030(2) -0.0010(19) -0.003(2) -0.003(2)
C9 0.059(3) 0.039(2) 0.029(2) -0.0073(18) 0.004(2) -0.003(2)
C14 0.075(4) 0.051(3) 0.041(3) -0.003(2) 0.000(2) 0.005(3)
C10 0.054(3) 0.047(3) 0.040(3) 0.002(2) 0.001(2) -0.010(2)
C19 0.049(3) 0.041(2) 0.043(3) 0.004(2) 0.010(2) 0.002(2)
C11 0.061(3) 0.060(3) 0.060(3) 0.001(3) 0.019(3) -0.010(3)
O3 0.105(3) 0.071(3) 0.099(3) -0.013(2) 0.027(3) 0.030(2)
C7 0.063(3) 0.050(3) 0.049(3) 0.002(2) 0.002(2) -0.005(2)
C18 0.061(3) 0.046(3) 0.043(3) 0.004(2) 0.006(2) -0.001(2)
C24 0.052(3) 0.063(3) 0.061(3) 0.000(3) 0.011(3) 0.006(3)
C3 0.079(4) 0.044(3) 0.066(4) 0.004(3) -0.002(3) 0.005(3)
C29 0.058(3) 0.081(4) 0.042(3) -0.011(3) 0.010(2) 0.014(3)
C5 0.060(3) 0.055(3) 0.048(3) 0.000(2) 0.015(2) -0.007(2)
S3 0.0640(10) 0.0749(10) 0.0711(10) -0.0106(8) -0.0010(7) -0.0097(8)
C27 0.090(4) 0.045(3) 0.048(3) -0.011(2) 0.007(3) 0.006(3)
O1 0.131(4) 0.059(2) 0.108(3) 0.035(2) 0.007(3) -0.011(3)
C33 0.089(5) 0.085(4) 0.046(3) 0.008(3) -0.019(3) 0.011(3)
C32 0.060(3) 0.071(3) 0.037(3) 0.005(2) -0.002(2) 0.011(3)
C2 0.089(4) 0.055(3) 0.061(4) -0.003(3) -0.011(3) 0.020(3)
O2 0.128(4) 0.076(3) 0.090(3) -0.011(2) -0.042(3) 0.027(2)
O6 0.056(2) 0.088(3) 0.109(3) 0.019(2) -0.011(2) -0.002(2)
C1 0.086(4) 0.050(3) 0.060(4) 0.019(3) 0.007(3) 0.003(3)
C26 0.063(3) 0.044(3) 0.046(3) -0.003(2) 0.007(2) -0.001(2)
O7 0.125(4) 0.101(3) 0.097(3) -0.039(3) -0.009(3) 0.032(3)
C34 0.072(4) 0.075(4) 0.071(4) 0.002(3) -0.026(3) 0.012(3)
C16 0.083(4) 0.093(4) 0.039(3) 0.000(3) -0.012(3) -0.013(3)
C35 0.053(4) 0.080(4) 0.098(5) 0.004(4) -0.008(3) 0.007(3)
O5 0.080(3) 0.103(3) 0.173(5) -0.013(3) 0.015(3) -0.051(3)
C28 0.079(4) 0.071(4) 0.045(3) -0.013(3) 0.014(3) 0.027(3)
C36 0.058(3) 0.064(3) 0.056(3) 0.003(3) 0.000(3) 0.011(3)
C20 0.067(4) 0.080(4) 0.054(3) 0.009(3) 0.023(3) 0.017(3)
C17 0.073(4) 0.069(3) 0.047(3) 0.008(3) -0.013(3) -0.004(3)
C15 0.119(5) 0.063(3) 0.039(3) -0.015(3) -0.014(3) -0.008(3)
C22 0.054(4) 0.093(4) 0.110(6) 0.002(4) 0.031(4) 0.017(3)
C12 0.093(4) 0.083(4) 0.087(5) 0.014(3) 0.028(3) -0.029(3)
C21 0.072(4) 0.107(5) 0.078(5) 0.011(4) 0.039(3) 0.023(4)
C6 0.055(3) 0.063(3) 0.054(3) 0.005(3) 0.010(2) -0.009(3)
S4 0.0636(9) 0.0537(8) 0.0698(10) 0.0087(7) 0.0157(7) 0.0080(7)
C23 0.054(4) 0.107(5) 0.092(5) 0.014(4) 0.011(3) 0.030(3)
C37 0.110(6) 0.106(6) 0.088(6) -0.021(5) -0.011(5) 0.009(5)
O8 0.067(2) 0.058(2) 0.110(3) -0.016(2) 0.017(2) 0.0156(19)
O9 0.116(3) 0.039(2) 0.157(4) -0.010(2) 0.050(3) -0.012(2)
O10 0.093(3) 0.197(5) 0.055(3) 0.042(3) 0.013(2) 0.037(3)
F3 0.233(6) 0.142(4) 0.114(4) 0.042(3) -0.015(4) -0.006(4)
F2 0.119(4) 0.330(8) 0.130(4) -0.031(4) -0.061(3) 0.036(4)
F1 0.258(6) 0.195(5) 0.091(3) -0.046(3) 0.038(4) 0.050(4)
F6 0.095(2) 0.102(2) 0.078(2) -0.0066(19) 0.0291(19) 0.018(2)
F5 0.127(3) 0.102(3) 0.108(3) -0.027(2) 0.034(2) -0.060(2)
F4 0.132(3) 0.102(2) 0.071(2) 0.025(2) -0.003(2) 0.008(2)
C38 0.076(4) 0.056(3) 0.066(4) -0.002(3) 0.000(3) -0.009(3)
OW1 0.050(2) 0.099(3) 0.112(4) 0.016(3) -0.003(2) -0.006(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.
The distance of Hw2...H101 is shorter than 2.2 armstrong though the hydrogen
atoms are constrained by DFIX and DANG instructions.
;

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
Fe2 C4 1.740(5) . ?
Fe2 P1 2.2186(16) . ?
Fe2 P2 2.2315(15) . ?
Fe2 S2 2.2497(16) . ?
Fe2 S1 2.2593(16) . ?
Fe2 Fe1 2.6119(16) . ?
Fe2 H100 1.69(3) . ?
Fe1 C1 1.799(5) . ?
Fe1 C2 1.808(6) . ?
Fe1 C3 1.815(6) . ?
Fe1 S1 2.2494(15) . ?
Fe1 S2 2.2528(16) . ?
Fe1 H100 1.64(3) . ?
P1 C13 1.809(4) . ?
P1 C19 1.825(4) . ?
P1 C8 1.840(4) . ?
P2 C25 1.818(4) . ?
P2 C31 1.821(4) . ?
P2 C9 1.863(4) . ?
S2 C7 1.824(5) . ?
S1 C5 1.824(5) . ?
O4 C4 1.144(4) . ?
N1 C8 1.487(5) . ?
N1 C9 1.508(5) . ?
N1 C10 1.530(5) . ?
N1 H101 0.89(4) . ?
C25 C30 1.384(6) . ?
C25 C26 1.388(6) . ?
C13 C14 1.387(5) . ?
C13 C18 1.392(5) . ?
C30 C29 1.378(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.367(6) . ?
C31 C36 1.387(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C15 1.385(6) . ?
C14 H14A 0.9300 . ?
C10 C11 1.503(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C19 C24 1.370(6) . ?
C19 C20 1.373(6) . ?
C11 C12 1.512(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O3 C3 1.124(6) . ?
C7 C6 1.489(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 C17 1.375(6) . ?
C18 H18A 0.9300 . ?
C24 C23 1.388(7) . ?
C24 H24A 0.9300 . ?
C29 C28 1.369(6) . ?
C29 H29A 0.9300 . ?
C5 C6 1.501(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
S3 O6 1.410(3) . ?
S3 O5 1.428(4) . ?
S3 O7 1.454(4) . ?
S3 C37 1.785(8) . ?
C27 C28 1.353(6) . ?
C27 C26 1.381(6) . ?
C27 H27A 0.9300 . ?
O1 C1 1.116(5) . ?
C33 C34 1.350(7) . ?
C33 C32 1.385(6) . ?
C33 H33A 0.9300 . ?
C32 H32A 0.9300 . ?
C2 O2 1.127(5) . ?
C26 H26A 0.9300 . ?
C34 C35 1.370(7) . ?
C34 H34A 0.9300 . ?
C16 C17 1.358(6) . ?
C16 C15 1.374(7) . ?
C16 H16A 0.9300 . ?
C35 C36 1.390(6) . ?
C35 H35A 0.9300 . ?
C28 H28A 0.9300 . ?
C36 H36A 0.9300 . ?
C20 C21 1.377(7) . ?
C20 H20A 0.9300 . ?
C17 H17A 0.9300 . ?
C15 H15A 0.9300 . ?
C22 C23 1.352(7) . ?
C22 C21 1.362(7) . ?
C22 H22A 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 H21A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
S4 O8 1.411(3) . ?
S4 O10 1.411(4) . ?
S4 O9 1.427(4) . ?
S4 C38 1.791(6) . ?
C23 H23A 0.9300 . ?
C37 F2 1.289(8) . ?
C37 F1 1.291(7) . ?
C37 F3 1.329(8) . ?
F6 C38 1.310(6) . ?
F5 C38 1.328(5) . ?
F4 C38 1.317(5) . ?
OW1 HW1 1.105(18) . ?
OW1 HW2 0.94(2) . ?

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
C4 Fe2 P1 87.25(14) . . ?
C4 Fe2 P2 90.62(13) . . ?
P1 Fe2 P2 95.81(6) . . ?
C4 Fe2 S2 100.65(13) . . ?
P1 Fe2 S2 89.94(5) . . ?
P2 Fe2 S2 167.60(5) . . ?
C4 Fe2 S1 103.88(14) . . ?
P1 Fe2 S1 168.13(5) . . ?
P2 Fe2 S1 88.28(6) . . ?
S2 Fe2 S1 84.02(6) . . ?
C4 Fe2 Fe1 145.17(13) . . ?
P1 Fe2 Fe1 113.86(4) . . ?
P2 Fe2 Fe1 113.00(5) . . ?
S2 Fe2 Fe1 54.60(5) . . ?
S1 Fe2 Fe1 54.42(4) . . ?
C4 Fe2 H100 176.9(12) . . ?
P1 Fe2 H100 91.4(13) . . ?
P2 Fe2 H100 86.7(11) . . ?
S2 Fe2 H100 82.1(11) . . ?
S1 Fe2 H100 77.7(13) . . ?
Fe1 Fe2 H100 37.8(12) . . ?
C1 Fe1 C2 94.7(2) . . ?
C1 Fe1 C3 93.7(2) . . ?
C2 Fe1 C3 93.3(2) . . ?
C1 Fe1 S1 96.61(18) . . ?
C2 Fe1 S1 91.03(18) . . ?
C3 Fe1 S1 168.48(16) . . ?
C1 Fe1 S2 94.28(17) . . ?
C2 Fe1 S2 170.23(16) . . ?
C3 Fe1 S2 89.87(17) . . ?
S1 Fe1 S2 84.17(6) . . ?
C1 Fe1 Fe2 136.05(17) . . ?
C2 Fe1 Fe2 115.89(15) . . ?
C3 Fe1 Fe2 113.83(16) . . ?
S1 Fe1 Fe2 54.78(4) . . ?
S2 Fe1 Fe2 54.49(3) . . ?
C1 Fe1 H100 174.9(12) . . ?
C2 Fe1 H100 87.7(12) . . ?
C3 Fe1 H100 90.7(13) . . ?
S1 Fe1 H100 78.8(13) . . ?
S2 Fe1 H100 83.0(12) . . ?
Fe2 Fe1 H100 39.1(12) . . ?
C13 P1 C19 104.2(2) . . ?
C13 P1 C8 100.04(18) . . ?
C19 P1 C8 99.24(19) . . ?
C13 P1 Fe2 113.96(15) . . ?
C19 P1 Fe2 122.74(15) . . ?
C8 P1 Fe2 113.46(14) . . ?
C25 P2 C31 100.5(2) . . ?
C25 P2 C9 96.98(19) . . ?
C31 P2 C9 104.88(19) . . ?
C25 P2 Fe2 117.49(15) . . ?
C31 P2 Fe2 115.67(13) . . ?
C9 P2 Fe2 118.32(14) . . ?
C7 S2 Fe2 112.98(15) . . ?
C7 S2 Fe1 110.57(16) . . ?
Fe2 S2 Fe1 70.92(5) . . ?
C5 S1 Fe1 110.74(16) . . ?
C5 S1 Fe2 112.85(15) . . ?
Fe1 S1 Fe2 70.80(5) . . ?
C8 N1 C9 112.8(3) . . ?
C8 N1 C10 110.4(3) . . ?
C9 N1 C10 108.2(3) . . ?
C8 N1 H101 112(2) . . ?
C9 N1 H101 108(2) . . ?
C10 N1 H101 106(2) . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 P2 122.9(3) . . ?
C26 C25 P2 119.5(4) . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 P1 119.5(3) . . ?
C18 C13 P1 122.0(3) . . ?
O4 C4 Fe2 178.1(4) . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30A 119.3 . . ?
C25 C30 H30A 119.3 . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 P2 120.1(4) . . ?
N1 C8 P1 114.1(3) . . ?
N1 C8 H8A 108.7 . . ?
P1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
P1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 P2 120.4(3) . . ?
N1 C9 H9A 107.2 . . ?
P2 C9 H9A 107.2 . . ?
N1 C9 H9B 107.2 . . ?
P2 C9 H9B 107.2 . . ?
H9A C9 H9B 106.9 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C11 C10 N1 114.0(4) . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 P1 120.9(4) . . ?
C20 C19 P1 120.1(4) . . ?
C10 C11 C12 109.9(4) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C6 C7 S2 116.8(3) . . ?
C6 C7 H7A 108.1 . . ?
S2 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
S2 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
O3 C3 Fe1 178.9(5) . . ?
C28 C29 C30 119.6(5) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C6 C5 S1 116.5(3) . . ?
C6 C5 H5A 108.2 . . ?
S1 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
S1 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
O6 S3 O5 115.7(3) . . ?
O6 S3 O7 115.4(2) . . ?
O5 S3 O7 113.3(3) . . ?
O6 S3 C37 104.5(3) . . ?
O5 S3 C37 102.1(3) . . ?
O7 S3 C37 103.5(3) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
O2 C2 Fe1 177.9(6) . . ?
O1 C1 Fe1 175.9(5) . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C31 C36 C35 119.1(5) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C7 C6 C5 115.9(4) . . ?
C7 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6C 108.3 . . ?
C5 C6 H6C 108.3 . . ?
H6B C6 H6C 107.4 . . ?
O8 S4 O10 115.2(3) . . ?
O8 S4 O9 114.5(2) . . ?
O10 S4 O9 115.1(3) . . ?
O8 S4 C38 105.0(3) . . ?
O10 S4 C38 102.4(3) . . ?
O9 S4 C38 102.3(3) . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
F2 C37 F1 109.0(6) . . ?
F2 C37 F3 106.4(7) . . ?
F1 C37 F3 104.9(7) . . ?
F2 C37 S3 112.4(6) . . ?
F1 C37 S3 113.0(6) . . ?
F3 C37 S3 110.7(5) . . ?
F6 C38 F4 107.1(5) . . ?
F6 C38 F5 106.9(5) . . ?
F4 C38 F5 105.7(4) . . ?
F6 C38 S4 112.7(4) . . ?
F4 C38 S4 112.4(4) . . ?
F5 C38 S4 111.6(4) . . ?
HW1 OW1 HW2 92(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.071

#===END