data_01108

_publ_contact_author_name        'Lawrence Que Jr'
loop_
_publ_author_name
      'Sergey V. Kryatov'
      'Sonia Taktak'
      'Ivan V. Korendovych'
      'Elena V. Rybak-Akimova'
      'J\'ozsef Kaizer'
      'St\'ephane Torelli'
      'Xiaopeng Shan'
      'Sanjay Mandal'
      'Vicki L. MacMurdo'
      'Antoni Mairata i Payeras'
      'Lawrence Que'
_publ_section_title
;
Dioxygen Binding to Complexes with FeII2(\m-OH)2 Cores: Steric Control of
Activation Barriers and O2-Adduct Formation
;
_journal_name_full
   'Inorganic Chemistry'
_journal_volume          44
_journal_page_first      85
_journal_page_last       99
_journal_year            2005
_database_code_depnum_ccdc_archive 'CCDC 253504'

_audit_creation_method           SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common            01108
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 Fe2 N8 O2, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H52 F6 Fe2 N10 O8 S2'
_chemical_formula_weight         1306.92

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'
F F 0.0171 0.0103 '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           monoclinic
_symmetry_space_group_name_H-M 'P 21/c'

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

_cell_length_a                   11.6282(6)
_cell_length_b                   18.890(1)
_cell_length_c                   13.3536(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.956(1)
_cell_angle_gamma                90.00
_cell_volume                     2897.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2999
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            red-black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921231
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25688
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6631
_reflns_number_gt                4814
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0634P)^2^+0.4228P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     414
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.028
_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
Fe1 Fe 0.04470(3) 0.009918(16) 0.89800(2) 0.02503(11) Uani 1 1 d . . .
O1 O -0.07807(13) 0.05055(7) 0.96861(11) 0.0275(3) Uani 1 1 d . . .
H1A H -0.1344 0.0863 0.9484 0.033 Uiso 1 1 calc R . .
N1 N 0.17722(17) -0.04406(10) 0.81919(14) 0.0309(4) Uani 1 1 d . . .
C1 C -0.1745(2) -0.08338(12) 0.76887(16) 0.0294(5) Uani 1 1 d . . .
C2 C -0.2504(2) -0.03128(12) 0.79751(17) 0.0324(5) Uani 1 1 d . . .
H2A H -0.2195 0.0081 0.8370 0.039 Uiso 1 1 calc R . .
C3 C -0.3678(2) -0.03732(14) 0.76865(18) 0.0386(6) Uani 1 1 d . . .
H3B H -0.4178 -0.0019 0.7882 0.046 Uiso 1 1 calc R . .
C4 C -0.4161(2) -0.09537(14) 0.7102(2) 0.0439(6) Uani 1 1 d . . .
H4A H -0.4981 -0.0989 0.6911 0.053 Uiso 1 1 calc R . .
C5 C -0.3453(2) -0.14621(15) 0.6812(2) 0.0444(6) Uani 1 1 d . . .
H5A H -0.3782 -0.1852 0.6419 0.053 Uiso 1 1 calc R . .
C6 C -0.2222(2) -0.14152(13) 0.70929(17) 0.0352(5) Uani 1 1 d . . .
C7 C -0.1451(2) -0.19260(13) 0.68078(19) 0.0419(6) Uani 1 1 d . . .
H7A H -0.1747 -0.2324 0.6414 0.050 Uiso 1 1 calc R . .
C8 C -0.0285(2) -0.18489(13) 0.70969(18) 0.0384(6) Uani 1 1 d . . .
H8A H 0.0242 -0.2184 0.6894 0.046 Uiso 1 1 calc R . .
C9 C 0.0133(2) -0.12614(12) 0.77050(17) 0.0311(5) Uani 1 1 d . . .
C10 C 0.1413(2) -0.11934(12) 0.80852(18) 0.0342(5) Uani 1 1 d . . .
H10A H 0.1599 -0.1432 0.8751 0.041 Uiso 1 1 calc R . .
H10B H 0.1856 -0.1432 0.7607 0.041 Uiso 1 1 calc R . .
N2 N -0.05610(17) -0.07721(9) 0.80004(13) 0.0285(4) Uani 1 1 d . . .
C11 C 0.1821(2) -0.01021(14) 0.71961(19) 0.0402(6) Uani 1 1 d . . .
H11A H 0.1814 -0.0478 0.6679 0.048 Uiso 1 1 calc R . .
H11B H 0.2568 0.0155 0.7236 0.048 Uiso 1 1 calc R . .
C12 C 0.0844(2) 0.04061(12) 0.68478(17) 0.0322(5) Uani 1 1 d . . .
C13 C 0.0628(2) 0.06268(13) 0.58436(18) 0.0383(6) Uani 1 1 d . . .
H13A H 0.1085 0.0451 0.5367 0.046 Uiso 1 1 calc R . .
C14 C -0.0257(2) 0.11034(14) 0.55458(19) 0.0427(6) Uani 1 1 d . . .
H14A H -0.0430 0.1250 0.4859 0.051 Uiso 1 1 calc R . .
C15 C -0.0890(2) 0.13649(13) 0.62590(19) 0.0393(6) Uani 1 1 d . . .
H15A H -0.1498 0.1698 0.6074 0.047 Uiso 1 1 calc R . .
C16 C -0.0616(2) 0.11304(12) 0.72491(18) 0.0333(5) Uani 1 1 d . . .
H16A H -0.1043 0.1313 0.7743 0.040 Uiso 1 1 calc R . .
N3 N 0.02278(17) 0.06549(10) 0.75408(14) 0.0305(4) Uani 1 1 d . . .
C17 C 0.2900(2) -0.03691(13) 0.8867(2) 0.0369(6) Uani 1 1 d . . .
H17A H 0.3539 -0.0500 0.8492 0.044 Uiso 1 1 calc R . .
H17B H 0.2922 -0.0698 0.9448 0.044 Uiso 1 1 calc R . .
C18 C 0.3080(2) 0.03802(13) 0.92561(18) 0.0329(5) Uani 1 1 d . . .
C19 C 0.4201(2) 0.06842(14) 0.9436(2) 0.0413(6) Uani 1 1 d . . .
H19A H 0.4844 0.0437 0.9244 0.050 Uiso 1 1 calc R . .
C20 C 0.4360(2) 0.13258(14) 0.9881(2) 0.0424(6) Uani 1 1 d . . .
H20A H 0.5117 0.1528 1.0015 0.051 Uiso 1 1 calc R . .
C21 C 0.3390(2) 0.16951(12) 1.01461(18) 0.0343(5) Uani 1 1 d . . .
C22 C 0.3478(2) 0.23614(13) 1.0637(2) 0.0413(6) Uani 1 1 d . . .
H22A H 0.4219 0.2580 1.0807 0.050 Uiso 1 1 calc R . .
C23 C 0.2518(2) 0.26897(13) 1.0868(2) 0.0429(6) Uani 1 1 d . . .
H23A H 0.2589 0.3136 1.1200 0.051 Uiso 1 1 calc R . .
C24 C 0.1420(2) 0.23743(13) 1.06193(19) 0.0375(6) Uani 1 1 d . . .
H24A H 0.0753 0.2608 1.0788 0.045 Uiso 1 1 calc R . .
C25 C 0.1297(2) 0.17355(12) 1.01381(17) 0.0313(5) Uani 1 1 d . . .
H25A H 0.0544 0.1534 0.9961 0.038 Uiso 1 1 calc R . .
C26 C 0.2279(2) 0.13728(11) 0.99012(17) 0.0287(5) Uani 1 1 d . . .
N4 N 0.21396(16) 0.07128(10) 0.94596(14) 0.0298(4) Uani 1 1 d . . .
S1 S 0.74204(7) 0.24465(4) 0.92544(6) 0.0272(2) Uani 0.8432(19) 1 d PD A 1
O2 O 0.84963(18) 0.20412(12) 0.92957(18) 0.0429(6) Uani 0.8432(19) 1 d PD A 1
O3 O 0.74853(19) 0.31705(10) 0.89811(15) 0.0418(5) Uani 0.8432(19) 1 d PD A 1
O4 O 0.6810(4) 0.2288(2) 1.0091(2) 0.0427(9) Uani 0.8432(19) 1 d PD A 1
C27 C 0.6504(3) 0.20455(16) 0.8166(2) 0.0373(7) Uani 0.8432(19) 1 d PD A 1
F1 F 0.5452(2) 0.2316(3) 0.8039(4) 0.0684(8) Uani 0.8432(19) 1 d PD A 1
F2 F 0.6977(3) 0.2147(2) 0.73255(19) 0.0604(8) Uani 0.8432(19) 1 d PD A 1
F3 F 0.64076(17) 0.13532(9) 0.82662(15) 0.0560(5) Uani 0.8432(19) 1 d PD A 1
S1' S 0.7281(5) 0.2193(2) 0.9213(4) 0.0272(2) Uani 0.16 1 d PD A 5
O2' O 0.8425(9) 0.2380(7) 0.9122(11) 0.0429(6) Uani 0.16 1 d PD A 5
O3' O 0.7248(10) 0.1405(4) 0.9168(8) 0.0418(5) Uani 0.16 1 d PD A 5
O4' O 0.663(2) 0.2445(15) 0.9972(16) 0.0427(9) Uani 0.16 1 d PD A 5
C27' C 0.6288(14) 0.2385(7) 0.8070(10) 0.0373(7) Uani 0.16 1 d PD A 5
F1' F 0.5185(17) 0.2208(19) 0.799(2) 0.0684(8) Uani 0.16 1 d PD A 5
F2' F 0.665(2) 0.2278(14) 0.7199(12) 0.0604(8) Uani 0.16 1 d PD A 5
F3' F 0.6289(9) 0.3110(5) 0.8010(8) 0.0560(5) Uani 0.16 1 d PD A 5
C28 C -0.4014(3) 0.09147(18) 0.5568(2) 0.0593(8) Uani 1 1 d . . .
H28A H -0.3946 0.0645 0.4952 0.089 Uiso 1 1 calc R . .
H28B H -0.3389 0.0775 0.6111 0.089 Uiso 1 1 calc R . .
H28C H -0.3951 0.1422 0.5431 0.089 Uiso 1 1 calc R . .
C29 C -0.5132(3) 0.07700(15) 0.5877(2) 0.0519(7) Uani 1 1 d . . .
N5 N -0.5987(3) 0.06541(16) 0.6124(3) 0.0838(10) Uani 1 1 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
Fe1 0.02618(18) 0.02601(17) 0.02463(17) 0.00065(12) 0.00940(13) 0.00208(13)
O1 0.0277(8) 0.0261(8) 0.0306(8) 0.0033(6) 0.0104(7) 0.0059(6)
N1 0.0323(11) 0.0299(10) 0.0332(10) 0.0013(8) 0.0133(9) 0.0024(8)
C1 0.0359(14) 0.0300(12) 0.0229(11) 0.0016(9) 0.0059(10) -0.0023(10)
C2 0.0366(14) 0.0316(12) 0.0292(12) -0.0007(9) 0.0055(10) 0.0001(10)
C3 0.0377(15) 0.0432(14) 0.0347(13) 0.0026(11) 0.0047(11) 0.0056(11)
C4 0.0380(15) 0.0527(16) 0.0390(14) -0.0006(12) -0.0005(12) -0.0053(12)
C5 0.0465(16) 0.0475(15) 0.0378(14) -0.0096(12) 0.0021(12) -0.0103(13)
C6 0.0457(15) 0.0345(13) 0.0258(11) -0.0019(9) 0.0069(11) -0.0034(11)
C7 0.0552(18) 0.0354(14) 0.0364(14) -0.0114(11) 0.0110(12) -0.0072(12)
C8 0.0511(17) 0.0310(13) 0.0363(13) -0.0055(10) 0.0170(12) 0.0033(11)
C9 0.0396(14) 0.0272(11) 0.0290(12) 0.0004(9) 0.0134(10) 0.0013(10)
C10 0.0381(14) 0.0298(12) 0.0372(13) -0.0034(10) 0.0138(11) 0.0061(10)
N2 0.0331(11) 0.0286(10) 0.0250(9) -0.0003(7) 0.0084(8) 0.0016(8)
C11 0.0438(15) 0.0434(14) 0.0387(14) 0.0025(11) 0.0231(12) 0.0038(12)
C12 0.0386(14) 0.0296(11) 0.0300(12) -0.0024(9) 0.0104(10) -0.0066(10)
C13 0.0485(16) 0.0390(14) 0.0296(12) -0.0016(10) 0.0130(11) -0.0080(12)
C14 0.0538(17) 0.0461(15) 0.0278(13) 0.0053(11) 0.0053(12) -0.0127(13)
C15 0.0401(15) 0.0366(13) 0.0400(14) 0.0089(11) 0.0031(11) -0.0045(11)
C16 0.0348(14) 0.0330(12) 0.0330(12) 0.0044(10) 0.0081(10) -0.0013(10)
N3 0.0336(11) 0.0286(10) 0.0307(10) 0.0025(8) 0.0092(8) -0.0002(8)
C17 0.0277(13) 0.0377(13) 0.0477(15) -0.0023(11) 0.0134(11) 0.0049(10)
C18 0.0279(13) 0.0343(12) 0.0382(13) 0.0051(10) 0.0103(10) 0.0012(10)
C19 0.0265(13) 0.0450(15) 0.0543(16) 0.0056(12) 0.0125(12) 0.0014(11)
C20 0.0261(14) 0.0452(15) 0.0561(17) 0.0088(12) 0.0069(12) -0.0060(11)
C21 0.0314(13) 0.0333(13) 0.0377(13) 0.0077(10) 0.0034(10) -0.0055(10)
C22 0.0380(15) 0.0400(14) 0.0434(15) 0.0044(11) -0.0016(12) -0.0126(11)
C23 0.0524(17) 0.0314(13) 0.0436(15) -0.0019(11) 0.0040(13) -0.0055(12)
C24 0.0437(15) 0.0320(13) 0.0386(14) 0.0031(10) 0.0122(11) 0.0008(11)
C25 0.0300(13) 0.0297(12) 0.0348(12) 0.0054(9) 0.0071(10) -0.0029(9)
C26 0.0308(12) 0.0260(11) 0.0292(11) 0.0068(9) 0.0048(9) -0.0018(9)
N4 0.0280(10) 0.0299(10) 0.0330(10) 0.0045(8) 0.0093(8) 0.0011(8)
S1 0.0297(4) 0.0237(4) 0.0286(3) -0.0031(4) 0.0058(3) -0.0049(3)
O2 0.0318(11) 0.0401(14) 0.0557(14) 0.0038(12) 0.0034(10) 0.0081(10)
O3 0.0580(14) 0.0281(10) 0.0412(11) -0.0010(8) 0.0133(10) -0.0054(9)
O4 0.0461(19) 0.051(2) 0.0329(13) -0.0006(12) 0.0132(13) -0.0082(13)
C27 0.0379(18) 0.0335(18) 0.0401(16) -0.0039(14) 0.0051(13) 0.0033(14)
F1 0.030(2) 0.093(3) 0.0738(15) -0.0125(14) -0.0184(17) 0.0109(16)
F2 0.078(3) 0.074(2) 0.0281(11) -0.0031(10) 0.0058(13) 0.0052(14)
F3 0.0611(13) 0.0400(10) 0.0654(13) -0.0143(9) 0.0051(10) -0.0127(9)
S1' 0.0297(4) 0.0237(4) 0.0286(3) -0.0031(4) 0.0058(3) -0.0049(3)
O2' 0.0318(11) 0.0401(14) 0.0557(14) 0.0038(12) 0.0034(10) 0.0081(10)
O3' 0.0580(14) 0.0281(10) 0.0412(11) -0.0010(8) 0.0133(10) -0.0054(9)
O4' 0.0461(19) 0.051(2) 0.0329(13) -0.0006(12) 0.0132(13) -0.0082(13)
C27' 0.0379(18) 0.0335(18) 0.0401(16) -0.0039(14) 0.0051(13) 0.0033(14)
F1' 0.030(2) 0.093(3) 0.0738(15) -0.0125(14) -0.0184(17) 0.0109(16)
F2' 0.078(3) 0.074(2) 0.0281(11) -0.0031(10) 0.0058(13) 0.0052(14)
F3' 0.0611(13) 0.0400(10) 0.0654(13) -0.0143(9) 0.0051(10) -0.0127(9)
C28 0.057(2) 0.069(2) 0.0534(18) -0.0002(15) 0.0132(15) -0.0215(16)
C29 0.0571(19) 0.0411(16) 0.0586(18) 0.0098(13) 0.0126(15) -0.0013(14)
N5 0.062(2) 0.069(2) 0.128(3) 0.0343(19) 0.041(2) 0.0099(15)

_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 O1 1.9837(14) . ?
Fe1 O1 2.1007(15) 3_557 ?
Fe1 N3 2.1698(18) . ?
Fe1 N1 2.2421(18) . ?
Fe1 N4 2.2880(19) . ?
Fe1 N2 2.3057(19) . ?
O1 Fe1 2.1007(15) 3_557 ?
O1 H1A 0.9500 . ?
N1 C17 1.477(3) . ?
N1 C10 1.483(3) . ?
N1 C11 1.484(3) . ?
C1 N2 1.380(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.360(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.424(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.409(3) . ?
C7 C8 1.359(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8A 0.9500 . ?
C9 N2 1.327(3) . ?
C9 C10 1.501(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.340(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 N3 1.343(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N4 1.326(3) . ?
C18 C19 1.410(3) . ?
C19 C20 1.350(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.418(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.416(4) . ?
C21 C26 1.419(3) . ?
C22 C23 1.354(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.401(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.409(3) . ?
C25 H25A 0.9500 . ?
C26 N4 1.378(3) . ?
S1 O3 1.420(2) . ?
S1 O4 1.445(3) . ?
S1 O2 1.460(2) . ?
S1 C27 1.828(3) . ?
C27 F1 1.312(5) . ?
C27 F3 1.321(3) . ?
C27 F2 1.338(4) . ?
S1' O2' 1.399(11) . ?
S1' O4' 1.435(13) . ?
S1' O3' 1.490(9) . ?
S1' C27' 1.802(13) . ?
C27' F2' 1.312(13) . ?
C27' F1' 1.313(13) . ?
C27' F3' 1.372(12) . ?
C28 C29 1.449(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N5 1.117(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 81.89(6) . 3_557 ?
O1 Fe1 N3 103.88(7) . . ?
O1 Fe1 N3 174.17(6) 3_557 . ?
O1 Fe1 N1 175.66(7) . . ?
O1 Fe1 N1 95.80(6) 3_557 . ?
N3 Fe1 N1 78.39(7) . . ?
O1 Fe1 N4 108.80(7) . . ?
O1 Fe1 N4 90.04(6) 3_557 . ?
N3 Fe1 N4 88.86(7) . . ?
N1 Fe1 N4 74.79(7) . . ?
O1 Fe1 N2 101.89(6) . . ?
O1 Fe1 N2 95.94(6) 3_557 . ?
N3 Fe1 N2 82.16(7) . . ?
N1 Fe1 N2 74.63(7) . . ?
N4 Fe1 N2 149.27(7) . . ?
Fe1 O1 Fe1 98.11(6) . 3_557 ?
Fe1 O1 H1A 130.9 . . ?
Fe1 O1 H1A 130.9 3_557 . ?
C17 N1 C10 110.89(18) . . ?
C17 N1 C11 110.71(19) . . ?
C10 N1 C11 112.12(19) . . ?
C17 N1 Fe1 106.35(14) . . ?
C10 N1 Fe1 106.08(13) . . ?
C11 N1 Fe1 110.44(14) . . ?
N2 C1 C2 119.7(2) . . ?
N2 C1 C6 121.3(2) . . ?
C2 C1 C6 119.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3B 119.5 . . ?
C4 C3 H3B 119.5 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C1 118.2(2) . . ?
C7 C6 C5 122.8(2) . . ?
C1 C6 C5 119.0(2) . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 119.0(2) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N2 C9 C8 123.1(2) . . ?
N2 C9 C10 117.2(2) . . ?
C8 C9 C10 119.7(2) . . ?
N1 C10 C9 111.37(19) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C9 N2 C1 118.4(2) . . ?
C9 N2 Fe1 112.75(15) . . ?
C1 N2 Fe1 128.80(14) . . ?
N1 C11 C12 114.81(19) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 C13 121.7(2) . . ?
N3 C12 C11 118.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C14 C15 C16 118.4(2) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
N3 C16 C15 122.7(2) . . ?
N3 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C12 N3 C16 118.6(2) . . ?
C12 N3 Fe1 116.11(15) . . ?
C16 N3 Fe1 124.07(15) . . ?
N1 C17 C18 110.99(19) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C19 122.8(2) . . ?
N4 C18 C17 116.1(2) . . ?
C19 C18 C17 121.0(2) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 123.4(2) . . ?
C22 C21 C26 119.1(2) . . ?
C20 C21 C26 117.5(2) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
N4 C26 C25 119.3(2) . . ?
N4 C26 C21 122.0(2) . . ?
C25 C26 C21 118.7(2) . . ?
C18 N4 C26 118.1(2) . . ?
C18 N4 Fe1 113.82(15) . . ?
C26 N4 Fe1 128.11(15) . . ?
O3 S1 O4 116.75(17) . . ?
O3 S1 O2 115.78(14) . . ?
O4 S1 O2 112.54(16) . . ?
O3 S1 C27 104.02(14) . . ?
O4 S1 C27 103.5(2) . . ?
O2 S1 C27 101.71(14) . . ?
F1 C27 F3 107.9(3) . . ?
F1 C27 F2 109.5(3) . . ?
F3 C27 F2 106.2(3) . . ?
F1 C27 S1 110.9(3) . . ?
F3 C27 S1 112.2(2) . . ?
F2 C27 S1 110.0(3) . . ?
O2' S1' O4' 126.0(15) . . ?
O2' S1' O3' 105.5(7) . . ?
O4' S1' O3' 110.3(13) . . ?
O2' S1' C27' 111.6(8) . . ?
O4' S1' C27' 101.2(12) . . ?
O3' S1' C27' 99.1(6) . . ?
F2' C27' F1' 109.3(19) . . ?
F2' C27' F3' 95.7(14) . . ?
F1' C27' F3' 105.0(19) . . ?
F2' C27' S1' 117.9(13) . . ?
F1' C27' S1' 120.6(17) . . ?
F3' C27' S1' 104.1(9) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C28 179.2(4) . . ?

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
O1 Fe1 O1 Fe1 0.0 3_557 . . 3_557 ?
N3 Fe1 O1 Fe1 179.15(6) . . . 3_557 ?
N1 Fe1 O1 Fe1 58.0(9) . . . 3_557 ?
N4 Fe1 O1 Fe1 -87.27(7) . . . 3_557 ?
N2 Fe1 O1 Fe1 94.40(7) . . . 3_557 ?
O1 Fe1 N1 C17 -114.2(9) . . . . ?
O1 Fe1 N1 C17 -56.60(15) 3_557 . . . ?
N3 Fe1 N1 C17 123.86(15) . . . . ?
N4 Fe1 N1 C17 31.87(14) . . . . ?
N2 Fe1 N1 C17 -151.18(15) . . . . ?
O1 Fe1 N1 C10 3.9(10) . . . . ?
O1 Fe1 N1 C10 61.52(15) 3_557 . . . ?
N3 Fe1 N1 C10 -118.02(15) . . . . ?
N4 Fe1 N1 C10 149.98(15) . . . . ?
N2 Fe1 N1 C10 -33.07(14) . . . . ?
O1 Fe1 N1 C11 125.6(8) . . . . ?
O1 Fe1 N1 C11 -176.77(16) 3_557 . . . ?
N3 Fe1 N1 C11 3.69(16) . . . . ?
N4 Fe1 N1 C11 -88.31(16) . . . . ?
N2 Fe1 N1 C11 88.65(16) . . . . ?
N2 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
N2 C1 C6 C7 -1.2(3) . . . . ?
C2 C1 C6 C7 179.5(2) . . . . ?
N2 C1 C6 C5 178.5(2) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C4 C5 C6 C7 -179.7(2) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C1 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 179.7(2) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
C7 C8 C9 N2 -0.9(4) . . . . ?
C7 C8 C9 C10 176.1(2) . . . . ?
C17 N1 C10 C9 161.13(18) . . . . ?
C11 N1 C10 C9 -74.6(2) . . . . ?
Fe1 N1 C10 C9 46.1(2) . . . . ?
N2 C9 C10 N1 -33.9(3) . . . . ?
C8 C9 C10 N1 148.9(2) . . . . ?
C8 C9 N2 C1 -0.9(3) . . . . ?
C10 C9 N2 C1 -177.97(19) . . . . ?
C8 C9 N2 Fe1 -179.98(18) . . . . ?
C10 C9 N2 Fe1 3.0(2) . . . . ?
C2 C1 N2 C9 -178.7(2) . . . . ?
C6 C1 N2 C9 1.9(3) . . . . ?
C2 C1 N2 Fe1 0.2(3) . . . . ?
C6 C1 N2 Fe1 -179.18(16) . . . . ?
O1 Fe1 N2 C9 -159.87(14) . . . . ?
O1 Fe1 N2 C9 -76.94(15) 3_557 . . . ?
N3 Fe1 N2 C9 97.51(15) . . . . ?
N1 Fe1 N2 C9 17.46(14) . . . . ?
N4 Fe1 N2 C9 23.2(2) . . . . ?
O1 Fe1 N2 C1 21.18(18) . . . . ?
O1 Fe1 N2 C1 104.11(17) 3_557 . . . ?
N3 Fe1 N2 C1 -81.44(18) . . . . ?
N1 Fe1 N2 C1 -161.49(19) . . . . ?
N4 Fe1 N2 C1 -155.73(16) . . . . ?
C17 N1 C11 C12 -129.3(2) . . . . ?
C10 N1 C11 C12 106.3(2) . . . . ?
Fe1 N1 C11 C12 -11.8(3) . . . . ?
N1 C11 C12 N3 17.8(3) . . . . ?
N1 C11 C12 C13 -164.7(2) . . . . ?
N3 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 -178.7(2) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 N3 -0.7(4) . . . . ?
C13 C12 N3 C16 -0.1(3) . . . . ?
C11 C12 N3 C16 177.4(2) . . . . ?
C13 C12 N3 Fe1 168.07(18) . . . . ?
C11 C12 N3 Fe1 -14.4(3) . . . . ?
C15 C16 N3 C12 1.1(3) . . . . ?
C15 C16 N3 Fe1 -166.03(18) . . . . ?
O1 Fe1 N3 C12 -170.47(16) . . . . ?
O1 Fe1 N3 C12 1.2(8) 3_557 . . . ?
N1 Fe1 N3 C12 5.73(16) . . . . ?
N4 Fe1 N3 C12 80.43(17) . . . . ?
N2 Fe1 N3 C12 -70.09(16) . . . . ?
O1 Fe1 N3 C16 -3.01(19) . . . . ?
O1 Fe1 N3 C16 168.6(6) 3_557 . . . ?
N1 Fe1 N3 C16 173.19(19) . . . . ?
N4 Fe1 N3 C16 -112.11(19) . . . . ?
N2 Fe1 N3 C16 97.37(19) . . . . ?
C10 N1 C17 C18 -161.18(19) . . . . ?
C11 N1 C17 C18 73.7(2) . . . . ?
Fe1 N1 C17 C18 -46.3(2) . . . . ?
N1 C17 C18 N4 36.9(3) . . . . ?
N1 C17 C18 C19 -146.3(2) . . . . ?
N4 C18 C19 C20 3.5(4) . . . . ?
C17 C18 C19 C20 -173.2(2) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 178.4(2) . . . . ?
C19 C20 C21 C26 -1.7(4) . . . . ?
C20 C21 C22 C23 179.7(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 N4 176.9(2) . . . . ?
C24 C25 C26 C21 -1.9(3) . . . . ?
C22 C21 C26 N4 -177.4(2) . . . . ?
C20 C21 C26 N4 2.6(3) . . . . ?
C22 C21 C26 C25 1.3(3) . . . . ?
C20 C21 C26 C25 -178.7(2) . . . . ?
C19 C18 N4 C26 -2.5(3) . . . . ?
C17 C18 N4 C26 174.3(2) . . . . ?
C19 C18 N4 Fe1 176.17(19) . . . . ?
C17 C18 N4 Fe1 -7.0(3) . . . . ?
C25 C26 N4 C18 -179.2(2) . . . . ?
C21 C26 N4 C18 -0.5(3) . . . . ?
C25 C26 N4 Fe1 2.3(3) . . . . ?
C21 C26 N4 Fe1 -179.03(16) . . . . ?
O1 Fe1 N4 C18 163.05(15) . . . . ?
O1 Fe1 N4 C18 81.60(16) 3_557 . . . ?
N3 Fe1 N4 C18 -92.67(16) . . . . ?
N1 Fe1 N4 C18 -14.39(15) . . . . ?
N2 Fe1 N4 C18 -20.1(2) . . . . ?
O1 Fe1 N4 C26 -18.41(19) . . . . ?
O1 Fe1 N4 C26 -99.86(18) 3_557 . . . ?
N3 Fe1 N4 C26 85.87(18) . . . . ?
N1 Fe1 N4 C26 164.15(19) . . . . ?
N2 Fe1 N4 C26 158.39(16) . . . . ?
O3 S1 C27 F1 -63.2(3) . . . . ?
O4 S1 C27 F1 59.3(3) . . . . ?
O2 S1 C27 F1 176.2(3) . . . . ?
O3 S1 C27 F3 176.1(2) . . . . ?
O4 S1 C27 F3 -61.4(2) . . . . ?
O2 S1 C27 F3 55.5(2) . . . . ?
O3 S1 C27 F2 58.1(2) . . . . ?
O4 S1 C27 F2 -179.4(2) . . . . ?
O2 S1 C27 F2 -62.5(2) . . . . ?
O2' S1' C27' F2' 37.6(18) . . . . ?
O4' S1' C27' F2' 174(2) . . . . ?
O3' S1' C27' F2' -73.1(17) . . . . ?
O2' S1' C27' F1' 176(2) . . . . ?
O4' S1' C27' F1' -48(2) . . . . ?
O3' S1' C27' F1' 65(2) . . . . ?
O2' S1' C27' F3' -66.7(12) . . . . ?
O4' S1' C27' F3' 69.6(16) . . . . ?
O3' S1' C27' F3' -177.5(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.057

#===END