# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
J.Strautmann
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
S.Walleck
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
H.Bogge
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
A.Stammler
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
T.Glaser
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;

_publ_contact_author_name        'Glaser, Thorsten'
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de

_publ_section_title              
;
A Taylor-made Ligand to Mimic
the Active Site of Diiron Enyzmes:
An Air-oxidized High-Valent FeIII h.s.(\"i-O)2 FeIV h.s Species
;

_journal_coden_ASTM              ?
_journal_coeditor_code           ?

_journal_coeditor_name           ?
_journal_coeditor_notes          
; ?
;
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?

_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

_journal_techeditor_code         ?
_journal_techeditor_notes        
; ?
;
_publ_contact_author_address     
; Fakult\"at f. Chemie
Universit\"at Bielefeld
33501 Bielefeld
Germany
;
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_phone       '49 521 106 6105'

_publ_contact_letter             
;
;
_publ_requested_coeditor_name    ?

# Attachment '- gl1698.cif'

# GL1698: C16 H26 N4 O9 Fe2(H2O)2 *6H2O in P2(1)/c
#==============================================================================
#=========================================================================

data_gl1698
_database_code_depnum_ccdc_archive 'CCDC 743429'
#TrackingRef '- gl1698.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 Fe2 N4 O11 , 6 ( H2 O )'
_chemical_formula_sum            'C16 H42 Fe2 N4 O17'
_chemical_formula_weight         674.24

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'
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)/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                   10.4386(3)
_cell_length_b                   24.5460(7)
_cell_length_c                   12.1232(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0120(10)
_cell_angle_gamma                90.00
_cell_volume                     2814.97(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6677
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      29.99

_exptl_crystal_description       Rauten
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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            39993
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8198
_reflns_number_gt                7548
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0295P)^2^+0.7205P] 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    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8198
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.579570(13) 0.162040(5) 0.615883(11) 0.01328(4) Uani 1 1 d . . .
Fe2 Fe 0.936784(13) 0.128319(5) 0.787671(12) 0.01338(4) Uani 1 1 d . . .
O1 O 0.59019(7) 0.24411(3) 0.59653(6) 0.01894(13) Uani 1 1 d . . .
O2 O 0.47353(7) 0.09239(3) 0.59887(6) 0.01971(13) Uani 1 1 d . . .
O3 O 0.75893(7) 0.15016(3) 0.71485(6) 0.01850(13) Uani 1 1 d . . .
O6 O 0.46672(8) 0.32042(3) 0.57917(7) 0.02497(15) Uani 1 1 d . . .
O26 O 0.26537(8) 0.05858(3) 0.57404(8) 0.02709(16) Uani 1 1 d . . .
O41 O 0.93296(7) 0.09521(3) 0.93976(7) 0.02108(14) Uani 1 1 d . . .
O42 O 1.04044(7) 0.15740(3) 0.69140(6) 0.01736(12) Uani 1 1 d . . .
O66 O 1.25025(8) 0.18596(3) 0.71153(7) 0.02312(14) Uani 1 1 d . . .
O46 O 1.06450(8) 0.08240(3) 1.13865(7) 0.02679(16) Uani 1 1 d . . .
O81 O 0.52619(8) 0.17968(3) 0.76441(7) 0.02094(14) Uani 1 1 d . . .
H81A H 0.4460(19) 0.1802(7) 0.7533(15) 0.039(4) Uiso 1 1 d . . .
H81B H 0.5675(19) 0.1571(7) 0.8177(16) 0.040(4) Uiso 1 1 d . . .
O82 O 1.01888(8) 0.19999(3) 0.88697(7) 0.02006(13) Uani 1 1 d . . .
H82A H 1.0234(18) 0.2057(7) 0.9538(17) 0.043(5) Uiso 1 1 d . . .
H82B H 0.9773(17) 0.2254(7) 0.8425(15) 0.038(4) Uiso 1 1 d . . .
N1 N 0.61682(8) 0.13760(3) 0.45627(7) 0.01688(14) Uani 1 1 d . . .
N2 N 0.36665(8) 0.18357(3) 0.47199(7) 0.01637(14) Uani 1 1 d . . .
N41 N 0.88744(8) 0.05651(3) 0.66833(7) 0.01701(14) Uani 1 1 d . . .
N42 N 1.14582(8) 0.08649(3) 0.87890(7) 0.01649(14) Uani 1 1 d . . .
C1 C 0.67420(10) 0.08107(4) 0.46084(9) 0.01947(17) Uani 1 1 d . . .
H1A H 0.6605(14) 0.0718(6) 0.3780(12) 0.023(3) Uiso 1 1 d . . .
H1B H 0.6160(14) 0.0573(5) 0.4826(12) 0.020(3) Uiso 1 1 d . . .
C2 C 0.47367(11) 0.13717(4) 0.35167(9) 0.02104(18) Uani 1 1 d . . .
H2A H 0.4287(14) 0.1025(6) 0.3570(12) 0.020(3) Uiso 1 1 d . . .
H2B H 0.4834(15) 0.1381(6) 0.2743(13) 0.026(3) Uiso 1 1 d . . .
C3 C 0.38507(11) 0.18505(4) 0.35691(9) 0.02093(18) Uani 1 1 d . . .
H3A H 0.4330(13) 0.2185(5) 0.3557(12) 0.019(3) Uiso 1 1 d . . .
H3B H 0.2935(16) 0.1846(6) 0.2880(14) 0.029(4) Uiso 1 1 d . . .
C4 C 0.70870(11) 0.17813(4) 0.43328(10) 0.02265(19) Uani 1 1 d . . .
H4A H 0.7245(16) 0.1657(6) 0.3638(14) 0.031(4) Uiso 1 1 d . . .
H4B H 0.6646(15) 0.2133(6) 0.4161(13) 0.028(3) Uiso 1 1 d . . .
H4C H 0.7954(16) 0.1806(6) 0.5046(14) 0.029(4) Uiso 1 1 d . . .
C5 C 0.33727(10) 0.23863(4) 0.50365(9) 0.01869(17) Uani 1 1 d . . .
H5A H 0.3004(14) 0.2361(6) 0.5615(12) 0.023(3) Uiso 1 1 d . . .
H5B H 0.2742(15) 0.2579(6) 0.4337(13) 0.026(3) Uiso 1 1 d . . .
C6 C 0.47449(10) 0.27115(4) 0.56371(8) 0.01779(17) Uani 1 1 d . . .
C25 C 0.26392(10) 0.14136(4) 0.46986(9) 0.01988(17) Uani 1 1 d . . .
H25A H 0.2151(15) 0.1269(6) 0.3920(13) 0.024(3) Uiso 1 1 d . . .
H25B H 0.1986(16) 0.1574(6) 0.4943(13) 0.027(3) Uiso 1 1 d . . .
C26 C 0.33737(10) 0.09353(4) 0.55402(9) 0.01864(17) Uani 1 1 d . . .
C41 C 0.83095(10) 0.06857(4) 0.53441(9) 0.01932(17) Uani 1 1 d . . .
H41A H 0.8453(15) 0.0362(6) 0.4973(13) 0.026(3) Uiso 1 1 d . . .
H41B H 0.8928(14) 0.0955(5) 0.5241(12) 0.020(3) Uiso 1 1 d . . .
C42 C 1.02498(11) 0.02781(4) 0.69996(10) 0.02112(18) Uani 1 1 d . . .
H42A H 1.0720(14) 0.0470(5) 0.6583(12) 0.020(3) Uiso 1 1 d . . .
H42B H 1.0058(14) -0.0101(6) 0.6675(12) 0.023(3) Uiso 1 1 d . . .
C43 C 1.11699(10) 0.02931(4) 0.83584(10) 0.02121(18) Uani 1 1 d . . .
H43A H 1.0721(15) 0.0125(6) 0.8799(13) 0.025(3) Uiso 1 1 d . . .
H43B H 1.2046(16) 0.0106(6) 0.8554(13) 0.032(4) Uiso 1 1 d . . .
C44 C 0.78896(11) 0.02065(4) 0.69437(10) 0.02149(18) Uani 1 1 d . . .
H44A H 0.7635(16) -0.0115(6) 0.6394(14) 0.033(4) Uiso 1 1 d . . .
H44B H 0.8331(15) 0.0090(6) 0.7800(14) 0.029(4) Uiso 1 1 d . . .
H44C H 0.7041(15) 0.0407(6) 0.6842(12) 0.025(3) Uiso 1 1 d . . .
C45 C 1.18446(10) 0.09025(4) 1.01063(9) 0.02045(18) Uani 1 1 d . . .
H45A H 1.2311(15) 0.1241(6) 1.0420(13) 0.026(3) Uiso 1 1 d . . .
H45B H 1.2459(15) 0.0611(6) 1.0561(12) 0.024(3) Uiso 1 1 d . . .
C46 C 1.05178(10) 0.08877(4) 1.03406(9) 0.01969(17) Uani 1 1 d . . .
C65 C 1.24725(10) 0.11382(4) 0.84136(9) 0.01846(17) Uani 1 1 d . . .
H65A H 1.3171(14) 0.1334(5) 0.9093(12) 0.020(3) Uiso 1 1 d . . .
H65B H 1.2933(16) 0.0869(6) 0.8122(13) 0.030(4) Uiso 1 1 d . . .
C66 C 1.17490(10) 0.15524(4) 0.74092(8) 0.01650(16) Uani 1 1 d . . .
O101 O 0.87496(9) 0.27783(3) 0.72512(8) 0.02575(15) Uani 1 1 d . . .
H1C H 0.8792(18) 0.3114(8) 0.7433(15) 0.040(4) Uiso 1 1 d . . .
H1D H 0.795(2) 0.2697(8) 0.6910(17) 0.047(5) Uiso 1 1 d . . .
O102 O 0.65433(9) 0.09222(4) 0.91418(7) 0.02694(16) Uani 1 1 d . . .
H2C H 0.6529(19) 0.0881(7) 0.9855(17) 0.047(5) Uiso 1 1 d . . .
H2D H 0.741(2) 0.0926(8) 0.9281(18) 0.059(6) Uiso 1 1 d . . .
O103 O 0.61965(9) 0.41613(4) 0.62707(8) 0.02795(16) Uani 1 1 d . . .
H3C H 0.5744(18) 0.3914(8) 0.6199(15) 0.040(5) Uiso 1 1 d . . .
H3D H 0.583(2) 0.4408(8) 0.6487(17) 0.051(5) Uiso 1 1 d . . .
O104 O 1.05852(10) 0.22226(4) 1.11106(8) 0.02898(17) Uani 1 1 d . . .
H4D H 0.9958(19) 0.2238(7) 1.1296(16) 0.043(5) Uiso 1 1 d . . .
H4E H 1.097(2) 0.2523(8) 1.1293(17) 0.051(5) Uiso 1 1 d . . .
O105 O 0.90204(10) 0.11323(4) 1.26063(9) 0.03007(17) Uani 1 1 d . . .
H5C H 0.941(2) 0.1036(7) 1.2175(17) 0.045(5) Uiso 1 1 d . . .
H5D H 0.823(2) 0.1013(8) 1.2248(18) 0.051(5) Uiso 1 1 d . . .
O106 O 0.47286(14) 0.00428(4) 0.79121(10) 0.0424(2) Uani 1 1 d . . .
H6C H 0.533(2) 0.0255(8) 0.8239(18) 0.052(5) Uiso 1 1 d . . .
H6D H 0.420(2) 0.0161(8) 0.7275(18) 0.048(5) Uiso 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 0.01111(6) 0.01384(6) 0.01402(6) 0.00072(4) 0.00448(5) 0.00005(4)
Fe2 0.01087(6) 0.01322(6) 0.01592(6) 0.00074(4) 0.00553(5) 0.00072(4)
O1 0.0155(3) 0.0161(3) 0.0237(3) 0.0014(2) 0.0068(3) -0.0004(2)
O2 0.0174(3) 0.0176(3) 0.0222(3) 0.0024(2) 0.0064(3) -0.0017(2)
O3 0.0128(3) 0.0215(3) 0.0191(3) -0.0021(3) 0.0048(2) 0.0022(2)
O6 0.0263(4) 0.0167(3) 0.0285(4) -0.0008(3) 0.0082(3) 0.0023(3)
O26 0.0248(4) 0.0229(4) 0.0343(4) 0.0003(3) 0.0132(3) -0.0082(3)
O41 0.0162(3) 0.0258(3) 0.0220(3) 0.0057(3) 0.0089(3) 0.0012(3)
O42 0.0149(3) 0.0183(3) 0.0193(3) 0.0013(2) 0.0076(2) 0.0004(2)
O66 0.0187(3) 0.0247(4) 0.0289(4) 0.0044(3) 0.0130(3) -0.0016(3)
O46 0.0288(4) 0.0306(4) 0.0231(3) 0.0098(3) 0.0130(3) 0.0063(3)
O81 0.0174(3) 0.0256(4) 0.0222(3) 0.0015(3) 0.0108(3) 0.0016(3)
O82 0.0203(3) 0.0185(3) 0.0198(3) -0.0029(3) 0.0069(3) -0.0013(3)
N1 0.0176(3) 0.0173(3) 0.0160(3) 0.0000(3) 0.0074(3) -0.0004(3)
N2 0.0146(3) 0.0166(3) 0.0166(3) 0.0012(3) 0.0053(3) -0.0004(3)
N41 0.0158(3) 0.0144(3) 0.0210(4) -0.0003(3) 0.0079(3) 0.0006(3)
N42 0.0142(3) 0.0155(3) 0.0201(4) 0.0024(3) 0.0075(3) 0.0008(3)
C1 0.0207(4) 0.0183(4) 0.0182(4) -0.0033(3) 0.0070(3) 0.0000(3)
C2 0.0216(4) 0.0254(5) 0.0139(4) -0.0009(3) 0.0053(3) 0.0006(4)
C3 0.0205(4) 0.0252(5) 0.0148(4) 0.0036(3) 0.0052(3) 0.0021(4)
C4 0.0248(5) 0.0223(5) 0.0260(5) 0.0024(4) 0.0158(4) -0.0009(4)
C5 0.0156(4) 0.0170(4) 0.0221(4) 0.0026(3) 0.0066(3) 0.0026(3)
C6 0.0191(4) 0.0174(4) 0.0168(4) 0.0025(3) 0.0076(3) 0.0008(3)
C25 0.0142(4) 0.0207(4) 0.0215(4) -0.0001(3) 0.0044(3) -0.0038(3)
C26 0.0198(4) 0.0173(4) 0.0188(4) -0.0036(3) 0.0081(3) -0.0041(3)
C41 0.0210(4) 0.0187(4) 0.0197(4) -0.0034(3) 0.0099(3) 0.0007(3)
C42 0.0192(4) 0.0156(4) 0.0287(5) -0.0024(3) 0.0102(4) 0.0034(3)
C43 0.0179(4) 0.0139(4) 0.0300(5) 0.0026(3) 0.0085(4) 0.0032(3)
C44 0.0198(4) 0.0167(4) 0.0270(5) 0.0012(4) 0.0090(4) -0.0026(3)
C45 0.0161(4) 0.0242(5) 0.0193(4) 0.0049(3) 0.0058(3) 0.0024(3)
C46 0.0202(4) 0.0162(4) 0.0233(4) 0.0051(3) 0.0099(4) 0.0023(3)
C65 0.0129(4) 0.0201(4) 0.0230(4) 0.0025(3) 0.0082(3) 0.0012(3)
C66 0.0167(4) 0.0161(4) 0.0184(4) -0.0022(3) 0.0091(3) -0.0001(3)
O101 0.0218(4) 0.0192(4) 0.0344(4) 0.0004(3) 0.0100(3) -0.0013(3)
O102 0.0211(4) 0.0387(4) 0.0229(4) 0.0035(3) 0.0111(3) -0.0003(3)
O103 0.0316(4) 0.0265(4) 0.0325(4) -0.0053(3) 0.0201(3) -0.0051(3)
O104 0.0350(4) 0.0268(4) 0.0286(4) -0.0078(3) 0.0168(4) -0.0074(3)
O105 0.0307(4) 0.0250(4) 0.0357(4) -0.0016(3) 0.0152(4) 0.0020(3)
O106 0.0580(6) 0.0290(5) 0.0317(5) 0.0044(4) 0.0106(5) -0.0142(4)

_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 O3 1.7692(7) . ?
Fe1 O2 1.9994(7) . ?
Fe1 O1 2.0366(7) . ?
Fe1 O81 2.1421(7) . ?
Fe1 N1 2.2117(8) . ?
Fe1 N2 2.2324(8) . ?
Fe1 Fe2 3.5156(2) . ?
Fe2 O3 1.7686(7) . ?
Fe2 O42 2.0273(7) . ?
Fe2 O41 2.0307(7) . ?
Fe2 O82 2.0991(7) . ?
Fe2 N41 2.1989(8) . ?
Fe2 N42 2.2357(8) . ?
O1 C6 1.2849(11) . ?
O2 C26 1.2896(12) . ?
O6 C6 1.2318(12) . ?
O26 C26 1.2306(12) . ?
O41 C46 1.2928(12) . ?
O42 C66 1.2731(11) . ?
O66 C66 1.2453(11) . ?
O46 C46 1.2277(12) . ?
O81 H81A 0.790(18) . ?
O81 H81B 0.822(18) . ?
O82 H82A 0.804(19) . ?
O82 H82B 0.818(18) . ?
N1 C4 1.4877(13) . ?
N1 C2 1.4963(12) . ?
N1 C1 1.5031(12) . ?
N2 C5 1.4720(12) . ?
N2 C25 1.4835(12) . ?
N2 C3 1.4871(12) . ?
N41 C44 1.4853(12) . ?
N41 C42 1.4964(12) . ?
N41 C41 1.5038(12) . ?
N42 C45 1.4754(12) . ?
N42 C65 1.4785(12) . ?
N42 C43 1.4833(12) . ?
C1 C41 1.5274(14) . ?
C1 H1A 0.979(14) . ?
C1 H1B 0.956(13) . ?
C2 C3 1.5136(14) . ?
C2 H2A 0.986(13) . ?
C2 H2B 0.986(14) . ?
C3 H3A 0.965(13) . ?
C3 H3B 0.968(15) . ?
C4 H4A 0.973(15) . ?
C4 H4B 0.958(15) . ?
C4 H4C 0.953(15) . ?
C5 C6 1.5287(13) . ?
C5 H5A 0.934(14) . ?
C5 H5B 0.951(14) . ?
C25 C26 1.5315(14) . ?
C25 H25A 0.933(14) . ?
C25 H25B 0.937(15) . ?
C41 H41A 0.956(14) . ?
C41 H41B 0.968(13) . ?
C42 C43 1.5164(15) . ?
C42 H42A 0.964(13) . ?
C42 H42B 0.997(14) . ?
C43 H43A 0.942(14) . ?
C43 H43B 0.959(15) . ?
C44 H44A 0.994(16) . ?
C44 H44B 0.984(15) . ?
C44 H44C 0.975(14) . ?
C45 C46 1.5274(14) . ?
C45 H45A 0.957(15) . ?
C45 H45B 0.964(14) . ?
C65 C66 1.5195(13) . ?
C65 H65A 0.965(14) . ?
C65 H65B 0.968(15) . ?
O101 H1C 0.848(18) . ?
O101 H1D 0.78(2) . ?
O102 H2C 0.877(19) . ?
O102 H2D 0.84(2) . ?
O103 H3C 0.752(19) . ?
O103 H3D 0.82(2) . ?
O104 H4D 0.777(19) . ?
O104 H4E 0.82(2) . ?
O105 H5C 0.823(19) . ?
O105 H5D 0.81(2) . ?
O106 H6C 0.78(2) . ?
O106 H6D 0.79(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
O3 Fe1 O2 108.06(3) . . ?
O3 Fe1 O1 98.49(3) . . ?
O2 Fe1 O1 152.71(3) . . ?
O3 Fe1 O81 92.29(3) . . ?
O2 Fe1 O81 85.99(3) . . ?
O1 Fe1 O81 86.74(3) . . ?
O3 Fe1 N1 91.23(3) . . ?
O2 Fe1 N1 88.41(3) . . ?
O1 Fe1 N1 97.42(3) . . ?
O81 Fe1 N1 174.10(3) . . ?
O3 Fe1 N2 170.89(3) . . ?
O2 Fe1 N2 78.29(3) . . ?
O1 Fe1 N2 76.14(3) . . ?
O81 Fe1 N2 94.71(3) . . ?
N1 Fe1 N2 82.29(3) . . ?
O3 Fe1 Fe2 6.42(2) . . ?
O2 Fe1 Fe2 105.19(2) . . ?
O1 Fe1 Fe2 101.852(19) . . ?
O81 Fe1 Fe2 97.89(2) . . ?
N1 Fe1 Fe2 85.39(2) . . ?
N2 Fe1 Fe2 167.12(2) . . ?
O3 Fe2 O42 108.00(3) . . ?
O3 Fe2 O41 98.92(3) . . ?
O42 Fe2 O41 152.10(3) . . ?
O3 Fe2 O82 96.89(3) . . ?
O42 Fe2 O82 81.21(3) . . ?
O41 Fe2 O82 88.55(3) . . ?
O3 Fe2 N41 90.58(3) . . ?
O42 Fe2 N41 86.39(3) . . ?
O41 Fe2 N41 100.81(3) . . ?
O82 Fe2 N41 167.01(3) . . ?
O3 Fe2 N42 170.14(3) . . ?
O42 Fe2 N42 78.45(3) . . ?
O41 Fe2 N42 75.92(3) . . ?
O82 Fe2 N42 91.42(3) . . ?
N41 Fe2 N42 82.27(3) . . ?
O3 Fe2 Fe1 6.42(2) . . ?
O42 Fe2 Fe1 105.46(2) . . ?
O41 Fe2 Fe1 102.06(2) . . ?
O82 Fe2 Fe1 102.47(2) . . ?
N41 Fe2 Fe1 84.50(2) . . ?
N42 Fe2 Fe1 165.95(2) . . ?
C6 O1 Fe1 117.18(6) . . ?
C26 O2 Fe1 119.22(6) . . ?
Fe2 O3 Fe1 167.16(4) . . ?
C46 O41 Fe2 118.17(6) . . ?
C66 O42 Fe2 117.66(6) . . ?
Fe1 O81 H81A 119.5(12) . . ?
Fe1 O81 H81B 106.7(12) . . ?
H81A O81 H81B 108.1(16) . . ?
Fe2 O82 H82A 124.1(12) . . ?
Fe2 O82 H82B 106.6(12) . . ?
H82A O82 H82B 108.6(16) . . ?
C4 N1 C2 109.75(8) . . ?
C4 N1 C1 110.23(8) . . ?
C2 N1 C1 105.32(7) . . ?
C4 N1 Fe1 110.39(6) . . ?
C2 N1 Fe1 105.15(6) . . ?
C1 N1 Fe1 115.65(6) . . ?
C5 N2 C25 114.65(8) . . ?
C5 N2 C3 110.24(7) . . ?
C25 N2 C3 112.33(8) . . ?
C5 N2 Fe1 105.19(5) . . ?
C25 N2 Fe1 108.77(6) . . ?
C3 N2 Fe1 104.95(6) . . ?
C44 N41 C42 109.98(7) . . ?
C44 N41 C41 110.82(8) . . ?
C42 N41 C41 105.38(7) . . ?
C44 N41 Fe2 109.02(6) . . ?
C42 N41 Fe2 106.04(6) . . ?
C41 N41 Fe2 115.37(6) . . ?
C45 N42 C65 113.65(8) . . ?
C45 N42 C43 111.23(8) . . ?
C65 N42 C43 112.72(8) . . ?
C45 N42 Fe2 105.64(6) . . ?
C65 N42 Fe2 108.39(5) . . ?
C43 N42 Fe2 104.49(6) . . ?
N1 C1 C41 121.25(8) . . ?
N1 C1 H1A 107.0(8) . . ?
C41 C1 H1A 102.0(8) . . ?
N1 C1 H1B 106.4(8) . . ?
C41 C1 H1B 111.4(8) . . ?
H1A C1 H1B 107.9(11) . . ?
N1 C2 C3 111.58(8) . . ?
N1 C2 H2A 106.4(8) . . ?
C3 C2 H2A 110.5(8) . . ?
N1 C2 H2B 109.8(8) . . ?
C3 C2 H2B 109.4(8) . . ?
H2A C2 H2B 109.0(11) . . ?
N2 C3 C2 110.13(8) . . ?
N2 C3 H3A 108.0(8) . . ?
C2 C3 H3A 109.3(8) . . ?
N2 C3 H3B 109.7(9) . . ?
C2 C3 H3B 110.7(9) . . ?
H3A C3 H3B 109.0(11) . . ?
N1 C4 H4A 108.1(9) . . ?
N1 C4 H4B 110.8(9) . . ?
H4A C4 H4B 109.6(12) . . ?
N1 C4 H4C 108.2(9) . . ?
H4A C4 H4C 111.2(13) . . ?
H4B C4 H4C 109.0(12) . . ?
N2 C5 C6 110.30(7) . . ?
N2 C5 H5A 109.4(9) . . ?
C6 C5 H5A 106.1(8) . . ?
N2 C5 H5B 111.4(9) . . ?
C6 C5 H5B 108.8(8) . . ?
H5A C5 H5B 110.7(12) . . ?
O6 C6 O1 125.01(9) . . ?
O6 C6 C5 118.46(8) . . ?
O1 C6 C5 116.52(8) . . ?
N2 C25 C26 111.67(8) . . ?
N2 C25 H25A 111.4(8) . . ?
C26 C25 H25A 106.7(8) . . ?
N2 C25 H25B 108.6(9) . . ?
C26 C25 H25B 109.7(9) . . ?
H25A C25 H25B 108.7(12) . . ?
O26 C26 O2 123.90(9) . . ?
O26 C26 C25 119.37(9) . . ?
O2 C26 C25 116.72(8) . . ?
N41 C41 C1 120.28(8) . . ?
N41 C41 H41A 106.1(8) . . ?
C1 C41 H41A 103.6(8) . . ?
N41 C41 H41B 107.2(8) . . ?
C1 C41 H41B 113.3(8) . . ?
H41A C41 H41B 105.1(11) . . ?
N41 C42 C43 111.43(8) . . ?
N41 C42 H42A 106.3(8) . . ?
C43 C42 H42A 109.2(8) . . ?
N41 C42 H42B 109.1(8) . . ?
C43 C42 H42B 112.4(8) . . ?
H42A C42 H42B 108.2(11) . . ?
N42 C43 C42 110.27(8) . . ?
N42 C43 H43A 106.9(9) . . ?
C42 C43 H43A 111.5(9) . . ?
N42 C43 H43B 109.6(9) . . ?
C42 C43 H43B 110.9(9) . . ?
H43A C43 H43B 107.5(12) . . ?
N41 C44 H44A 110.0(9) . . ?
N41 C44 H44B 109.8(8) . . ?
H44A C44 H44B 110.5(12) . . ?
N41 C44 H44C 110.3(8) . . ?
H44A C44 H44C 110.2(12) . . ?
H44B C44 H44C 106.0(12) . . ?
N42 C45 C46 110.21(8) . . ?
N42 C45 H45A 110.2(9) . . ?
C46 C45 H45A 107.2(9) . . ?
N42 C45 H45B 112.6(8) . . ?
C46 C45 H45B 108.2(8) . . ?
H45A C45 H45B 108.3(12) . . ?
O46 C46 O41 124.98(9) . . ?
O46 C46 C45 118.98(9) . . ?
O41 C46 C45 116.04(8) . . ?
N42 C65 C66 111.86(7) . . ?
N42 C65 H65A 110.1(8) . . ?
C66 C65 H65A 106.9(8) . . ?
N42 C65 H65B 109.5(9) . . ?
C66 C65 H65B 108.7(9) . . ?
H65A C65 H65B 109.7(12) . . ?
O66 C66 O42 122.93(9) . . ?
O66 C66 C65 118.31(8) . . ?
O42 C66 C65 118.75(8) . . ?
H1C O101 H1D 108.2(18) . . ?
H2C O102 H2D 105.5(17) . . ?
H3C O103 H3D 106.3(18) . . ?
H4D O104 H4E 104.9(18) . . ?
H5C O105 H5D 102.8(18) . . ?
H6C O106 H6D 109.0(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045

_publ_section_title_footnote     
;
;

#==============================================================================

# 4. TEXT

_publ_section_abstract           
;
;
_publ_section_comment            
;
;

_publ_section_experimental       
;
;
_publ_section_references         
;
Bruker AXS (2001/3). Bruker AXS Inc., Madison, Wisconsin, USA.

Crystal Impact (2001). DIAMOND 2.1. Crystal Impact GbR, Bonn, Germany.

Sheldrick, G. M., SHELXS-97, SHELXL-97, Acta Crystallogr. (2008), A64, 112 - 122

;

_publ_section_table_legends      
;
;

_publ_section_figure_captions    
;
;
_publ_section_acknowledgements   
;
;
#=========================================================================

data_gl1731
_database_code_depnum_ccdc_archive 'CCDC 743430'
#TrackingRef '- gl1731.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 Fe2 N4 O11 S2 , 3(C2 H6 S O)'
_chemical_formula_sum            'C26 H56 Fe2 N4 O14 S5'
_chemical_formula_weight         920.75

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           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                   14.145(4)
_cell_length_b                   15.116(4)
_cell_length_c                   19.598(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.854(5)
_cell_angle_gamma                90.00
_cell_volume                     4175.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.51

_exptl_crystal_description       cubes
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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            20015
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7313
_reflns_number_gt                4926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0870P)^2^+3.2406P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7313
_refine_ls_number_parameters     521
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43132(5) 0.80239(4) 0.82686(3) 0.01854(19) Uani 1 1 d . . .
Fe2 Fe 0.58452(5) 0.80374(4) 0.69303(3) 0.01877(19) Uani 1 1 d . A .
O1 O 0.3165(2) 0.8666(2) 0.78206(17) 0.0263(8) Uani 1 1 d . . .
O2 O 0.5047(2) 0.7380(2) 0.90517(16) 0.0233(8) Uani 1 1 d . . .
O3 O 0.5072(2) 0.8184(2) 0.75974(17) 0.0261(8) Uani 1 1 d . . .
O6 O 0.1910(3) 0.9504(2) 0.80329(19) 0.0344(9) Uani 1 1 d . . .
O26 O 0.5115(3) 0.7058(3) 1.01727(19) 0.0436(10) Uani 1 1 d . . .
O41 O 0.7065(2) 0.8512(2) 0.73972(17) 0.0258(8) Uani 1 1 d . . .
O42 O 0.5006(2) 0.7600(2) 0.61142(17) 0.0243(8) Uani 1 1 d . . .
O46 O 0.8310(3) 0.9353(2) 0.7190(2) 0.0359(9) Uani 1 1 d . . .
O66 O 0.4864(3) 0.7371(3) 0.49805(18) 0.0372(9) Uani 1 1 d . . .
N1 N 0.3879(3) 0.6688(2) 0.7876(2) 0.0222(9) Uani 1 1 d . . .
N2 N 0.3167(3) 0.7755(2) 0.8976(2) 0.0214(9) Uani 1 1 d . . .
N41 N 0.6118(3) 0.6626(2) 0.7198(2) 0.0231(9) Uani 1 1 d . . .
N42 N 0.6919(3) 0.7755(2) 0.6177(2) 0.0201(9) Uani 1 1 d . . .
S81 S 0.46958(11) 1.00696(8) 0.85265(7) 0.0326(4) Uani 1 1 d D . .
O81 O 0.4643(3) 0.9153(2) 0.88611(17) 0.0286(8) Uani 1 1 d D . .
C81 C 0.4835(5) 1.0796(4) 0.9255(3) 0.0509(18) Uani 1 1 d D . .
H81A H 0.4238 1.0824 0.9474 0.076 Uiso 1 1 calc R . .
H81B H 0.5003 1.1390 0.9104 0.076 Uiso 1 1 calc R . .
H81C H 0.5339 1.0571 0.9583 0.076 Uiso 1 1 calc R . .
C82 C 0.5852(4) 1.0159(4) 0.8253(3) 0.0436(16) Uani 1 1 d D . .
H82A H 0.5901 0.9790 0.7847 0.065 Uiso 1 1 calc R . .
H82B H 0.6316 0.9961 0.8621 0.065 Uiso 1 1 calc R . .
H82C H 0.5979 1.0777 0.8141 0.065 Uiso 1 1 calc R . .
S82 S 0.48759(11) 0.96787(9) 0.60794(7) 0.0273(4) Uani 0.90 1 d PD A 1
O82 O 0.5726(3) 0.9309(2) 0.64991(18) 0.0320(9) Uani 1 1 d D . .
C83 C 0.4083(5) 1.0034(5) 0.6682(3) 0.062(2) Uani 1 1 d . . .
H83A H 0.3785 0.9516 0.6876 0.093 Uiso 0.90 1 d PR A 1
H83B H 0.4435 1.0367 0.7050 0.093 Uiso 0.90 1 d PR A 1
H83C H 0.3592 1.0413 0.6452 0.093 Uiso 0.90 1 d PR A 1
H83D H 0.3958 0.9698 0.7080 0.093 Uiso 0.10 1 d PR A 2
H83E H 0.3797 0.9744 0.6280 0.093 Uiso 0.10 1 d PR A 2
H83F H 0.3821 1.0616 0.6714 0.093 Uiso 0.10 1 d PR A 2
C84 C 0.5262(6) 1.0756(4) 0.5847(4) 0.064(2) Uani 1 1 d . . .
H84A H 0.5725 1.0704 0.5505 0.096 Uiso 0.90 1 d PR A 1
H84B H 0.4714 1.1099 0.5655 0.096 Uiso 0.90 1 d PR A 1
H84C H 0.5555 1.1055 0.6254 0.096 Uiso 0.90 1 d PR A 1
H84D H 0.5889 1.0879 0.5719 0.096 Uiso 0.10 1 d PR A 2
H84E H 0.4939 1.1302 0.5920 0.096 Uiso 0.10 1 d PR A 2
H84F H 0.4916 1.0430 0.5487 0.096 Uiso 0.10 1 d PR A 2
S82B S 0.5347(13) 1.0116(10) 0.6635(9) 0.055(5) Uiso 0.10 1 d PD A 2
C1 C 0.4670(4) 0.6023(3) 0.7818(3) 0.0263(12) Uani 1 1 d . . .
H1A H 0.4385 0.5427 0.7838 0.032 Uiso 1 1 calc R . .
H1B H 0.5115 0.6088 0.8233 0.032 Uiso 1 1 calc R . .
C2 C 0.3303(4) 0.6302(3) 0.8409(3) 0.0264(11) Uani 1 1 d . . .
H2A H 0.3735 0.6072 0.8792 0.032 Uiso 1 1 calc R . .
H2B H 0.2926 0.5800 0.8209 0.032 Uiso 1 1 calc R . .
C3 C 0.2643(4) 0.6980(3) 0.8680(3) 0.0266(11) Uani 1 1 d . . .
H3A H 0.2182 0.7178 0.8303 0.032 Uiso 1 1 calc R . .
H3B H 0.2284 0.6703 0.9036 0.032 Uiso 1 1 calc R . .
C4 C 0.3292(4) 0.6765(3) 0.7217(3) 0.0332(13) Uani 1 1 d . . .
H4A H 0.3107 0.6174 0.7050 0.050 Uiso 1 1 calc R . .
H4B H 0.3659 0.7060 0.6880 0.050 Uiso 1 1 calc R . .
H4C H 0.2723 0.7113 0.7283 0.050 Uiso 1 1 calc R . .
C5 C 0.2562(4) 0.8556(3) 0.8930(3) 0.0258(11) Uani 1 1 d . . .
H5A H 0.2822 0.9002 0.9265 0.031 Uiso 1 1 calc R . .
H5B H 0.1913 0.8402 0.9043 0.031 Uiso 1 1 calc R . .
C6 C 0.2524(3) 0.8944(3) 0.8201(3) 0.0242(11) Uani 1 1 d . . .
C25 C 0.3646(4) 0.7586(3) 0.9661(3) 0.0284(12) Uani 1 1 d . . .
H25A H 0.3304 0.7110 0.9885 0.034 Uiso 1 1 calc R . .
H25B H 0.3615 0.8127 0.9943 0.034 Uiso 1 1 calc R . .
C26 C 0.4688(4) 0.7315(3) 0.9635(3) 0.0263(12) Uani 1 1 d . . .
C41 C 0.5262(4) 0.6036(3) 0.7200(3) 0.0253(11) Uani 1 1 d . . .
H41A H 0.5479 0.5423 0.7129 0.030 Uiso 1 1 calc R . .
H41B H 0.4831 0.6194 0.6795 0.030 Uiso 1 1 calc R . .
C42 C 0.6664(4) 0.6259(3) 0.6639(3) 0.0249(11) Uani 1 1 d . . .
H42A H 0.6216 0.6101 0.6242 0.030 Uiso 1 1 calc R . .
H42B H 0.6993 0.5711 0.6803 0.030 Uiso 1 1 calc R . .
C43 C 0.7387(4) 0.6908(3) 0.6410(3) 0.0250(11) Uani 1 1 d . . .
H43A H 0.7870 0.7029 0.6794 0.030 Uiso 1 1 calc R . .
H43B H 0.7713 0.6648 0.6030 0.030 Uiso 1 1 calc R . .
C44 C 0.6710(4) 0.6577(3) 0.7855(3) 0.0308(13) Uani 1 1 d . . .
H44A H 0.6832 0.5956 0.7975 0.046 Uiso 1 1 calc R . .
H44B H 0.6376 0.6862 0.8214 0.046 Uiso 1 1 calc R . .
H44C H 0.7313 0.6881 0.7810 0.046 Uiso 1 1 calc R . .
C45 C 0.7598(4) 0.8495(3) 0.6264(3) 0.0261(11) Uani 1 1 d . . .
H45A H 0.7382 0.8987 0.5955 0.031 Uiso 1 1 calc R . .
H45B H 0.8228 0.8298 0.6138 0.031 Uiso 1 1 calc R . .
C46 C 0.7682(3) 0.8823(3) 0.7010(3) 0.0236(11) Uani 1 1 d . . .
C65 C 0.6402(4) 0.7691(3) 0.5489(2) 0.0239(11) Uani 1 1 d . . .
H65A H 0.6673 0.7199 0.5235 0.029 Uiso 1 1 calc R . .
H65B H 0.6498 0.8244 0.5234 0.029 Uiso 1 1 calc R . .
C66 C 0.5332(4) 0.7533(3) 0.5517(3) 0.0233(11) Uani 1 1 d . . .
S3 S 0.70100(16) 0.53703(12) 1.02739(10) 0.0385(7) Uani 0.760(5) 1 d PU B 1
C302 C 0.7351(11) 0.6427(7) 1.0120(10) 0.145(4) Uani 0.760(5) 1 d PU B 1
H30A H 0.7588 0.6461 0.9666 0.217 Uiso 0.760(5) 1 calc PR B 1
H30B H 0.7853 0.6605 1.0468 0.217 Uiso 0.760(5) 1 calc PR B 1
H30C H 0.6806 0.6824 1.0139 0.217 Uiso 0.760(5) 1 calc PR B 1
C301 C 0.6139(9) 0.5215(8) 0.9618(7) 0.094(4) Uani 0.760(5) 1 d PU B 1
H30D H 0.5810 0.4656 0.9688 0.142 Uiso 0.760(5) 1 calc PR B 1
H30E H 0.6427 0.5195 0.9181 0.142 Uiso 0.760(5) 1 calc PR B 1
H30F H 0.5685 0.5704 0.9612 0.142 Uiso 0.760(5) 1 calc PR B 1
O301 O 0.7802(8) 0.4756(6) 1.0175(6) 0.051(3) Uani 0.760(5) 1 d P B 1
S3A S 0.7405(7) 0.5618(7) 0.9888(5) 0.075(3) Uiso 0.240(5) 1 d PD B 2
O32A O 0.6774(16) 0.5873(17) 0.9399(10) 0.086(8) Uiso 0.240(5) 1 d PD B 2
C31B C 0.7440(13) 0.6307(11) 1.0705(8) 0.012(4) Uiso 0.240(5) 1 d PD B 2
C32B C 0.800(3) 0.471(2) 1.0227(19) 0.019(8) Uiso 0.240(5) 1 d PD B 2
S4 S 0.69369(18) 0.44912(13) 0.53163(11) 0.0452(9) Uani 0.768(7) 1 d PU C 1
O401 O 0.7704(6) 0.5174(4) 0.5329(4) 0.050(2) Uani 0.768(7) 1 d PU C 1
C401 C 0.6834(7) 0.4003(6) 0.4499(5) 0.062(3) Uani 0.768(7) 1 d PU C 1
H40A H 0.6643 0.4453 0.4155 0.094 Uiso 0.768(7) 1 calc PR C 1
H40B H 0.6355 0.3534 0.4485 0.094 Uiso 0.768(7) 1 calc PR C 1
H40C H 0.7447 0.3751 0.4403 0.094 Uiso 0.768(7) 1 calc PR C 1
C402 C 0.7365(13) 0.3558(8) 0.5798(7) 0.063(4) Uani 0.768(7) 1 d PU C 1
H40D H 0.7437 0.3712 0.6286 0.094 Uiso 0.768(7) 1 calc PR C 1
H40E H 0.7982 0.3380 0.5650 0.094 Uiso 0.768(7) 1 calc PR C 1
H40F H 0.6914 0.3069 0.5725 0.094 Uiso 0.768(7) 1 calc PR C 1
S4B S 0.7339(7) 0.4180(6) 0.4967(5) 0.065(3) Uiso 0.232(7) 1 d P C 2
O40B O 0.7927(18) 0.4958(17) 0.5159(13) 0.039(7) Uiso 0.232(7) 1 d P C 2
C41B C 0.608(3) 0.459(3) 0.4744(19) 0.077(11) Uiso 0.232(7) 1 d P C 2
C42B C 0.726(6) 0.350(5) 0.561(4) 0.10(3) Uiso 0.232(7) 1 d P C 2
S5 S 0.0334(3) 0.76335(15) 0.76076(17) 0.0485(11) Uani 0.662(9) 1 d PU D 1
O501 O -0.0479(6) 0.7008(5) 0.7414(4) 0.076(3) Uani 0.662(9) 1 d PU D 1
C501 C 0.0411(15) 0.8383(13) 0.6933(10) 0.039(4) Uani 0.662(9) 1 d PU D 1
H50A H -0.0160 0.8754 0.6889 0.059 Uiso 0.662(9) 1 calc PR D 1
H50B H 0.0462 0.8057 0.6505 0.059 Uiso 0.662(9) 1 calc PR D 1
H50C H 0.0972 0.8758 0.7026 0.059 Uiso 0.662(9) 1 calc PR D 1
C502 C -0.0059(18) 0.8308(17) 0.8215(14) 0.039(5) Uani 0.662(9) 1 d PU D 1
H50D H -0.0141 0.7964 0.8630 0.058 Uiso 0.662(9) 1 calc PR D 1
H50E H -0.0668 0.8568 0.8044 0.058 Uiso 0.662(9) 1 calc PR D 1
H50F H 0.0405 0.8780 0.8321 0.058 Uiso 0.662(9) 1 calc PR D 1
S5B S -0.0140(5) 0.7627(4) 0.7415(3) 0.0407(19) Uiso 0.338(9) 1 d P D 2
O50B O 0.0621(11) 0.6932(10) 0.7534(7) 0.061(5) Uiso 0.338(9) 1 d P D 2
C51B C 0.029(3) 0.849(3) 0.683(2) 0.038(10) Uiso 0.338(9) 1 d P D 2
C52B C -0.016(4) 0.843(4) 0.824(3) 0.046(13) Uiso 0.338(9) 1 d P D 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 0.0251(4) 0.0093(3) 0.0223(4) -0.0011(3) 0.0084(3) -0.0011(3)
Fe2 0.0251(4) 0.0087(3) 0.0237(4) 0.0003(3) 0.0092(3) 0.0010(3)
O1 0.033(2) 0.0183(17) 0.0287(19) 0.0015(14) 0.0065(16) 0.0038(15)
O2 0.026(2) 0.0188(17) 0.0256(19) 0.0016(14) 0.0043(15) 0.0031(14)
O3 0.036(2) 0.0132(16) 0.0319(19) -0.0023(14) 0.0162(16) -0.0033(15)
O6 0.033(2) 0.0212(19) 0.049(2) 0.0092(17) 0.0047(18) 0.0065(17)
O26 0.052(3) 0.051(3) 0.028(2) 0.0054(19) 0.0029(19) 0.017(2)
O41 0.031(2) 0.0194(17) 0.0275(19) -0.0053(14) 0.0042(16) -0.0033(15)
O42 0.0247(19) 0.0206(17) 0.0282(19) 0.0009(14) 0.0062(15) -0.0016(15)
O46 0.036(2) 0.0205(18) 0.051(2) -0.0107(17) 0.0035(19) -0.0040(17)
O66 0.039(2) 0.045(2) 0.027(2) 0.0001(17) -0.0032(18) -0.0103(19)
N1 0.027(2) 0.0110(19) 0.030(2) -0.0013(16) 0.0104(19) -0.0041(17)
N2 0.023(2) 0.0164(19) 0.026(2) 0.0003(16) 0.0083(18) -0.0001(17)
N41 0.028(2) 0.0105(19) 0.032(2) 0.0014(16) 0.0080(19) 0.0048(17)
N42 0.024(2) 0.0108(18) 0.026(2) -0.0027(16) 0.0067(18) -0.0003(16)
S81 0.0444(9) 0.0122(6) 0.0409(8) -0.0025(5) 0.0022(7) -0.0027(6)
O81 0.043(2) 0.0112(16) 0.033(2) -0.0031(14) 0.0104(17) -0.0072(15)
C81 0.076(5) 0.019(3) 0.060(4) -0.016(3) 0.017(4) -0.004(3)
C82 0.059(4) 0.022(3) 0.052(4) -0.004(3) 0.018(3) -0.015(3)
S82 0.0386(9) 0.0158(7) 0.0288(8) 0.0063(6) 0.0095(7) 0.0098(6)
O82 0.037(2) 0.0144(17) 0.046(2) 0.0081(15) 0.0168(18) 0.0063(15)
C83 0.057(5) 0.081(5) 0.053(4) 0.032(4) 0.029(4) 0.042(4)
C84 0.095(6) 0.026(3) 0.073(5) 0.025(3) 0.012(4) 0.006(4)
C1 0.035(3) 0.009(2) 0.037(3) 0.006(2) 0.012(2) 0.002(2)
C2 0.033(3) 0.012(2) 0.036(3) 0.001(2) 0.011(2) -0.005(2)
C3 0.027(3) 0.020(2) 0.034(3) 0.001(2) 0.011(2) -0.009(2)
C4 0.044(4) 0.020(3) 0.036(3) -0.005(2) 0.006(3) -0.004(2)
C5 0.025(3) 0.019(3) 0.034(3) -0.002(2) 0.010(2) 0.003(2)
C6 0.021(3) 0.012(2) 0.040(3) 0.001(2) 0.004(2) -0.001(2)
C25 0.033(3) 0.022(3) 0.032(3) 0.000(2) 0.014(2) -0.001(2)
C26 0.035(3) 0.019(2) 0.024(3) -0.001(2) 0.002(2) 0.004(2)
C41 0.035(3) 0.010(2) 0.032(3) -0.001(2) 0.009(2) -0.001(2)
C42 0.031(3) 0.010(2) 0.035(3) -0.004(2) 0.011(2) 0.006(2)
C43 0.030(3) 0.014(2) 0.033(3) -0.003(2) 0.009(2) 0.007(2)
C44 0.043(3) 0.017(2) 0.032(3) 0.004(2) 0.004(3) 0.003(2)
C45 0.026(3) 0.015(2) 0.039(3) 0.002(2) 0.013(2) -0.003(2)
C46 0.021(3) 0.014(2) 0.036(3) 0.000(2) 0.003(2) 0.002(2)
C65 0.030(3) 0.021(2) 0.021(3) -0.002(2) 0.006(2) 0.000(2)
C66 0.034(3) 0.011(2) 0.025(3) 0.0052(19) 0.005(2) 0.001(2)
S3 0.0552(14) 0.0223(10) 0.0398(12) 0.0040(8) 0.0148(10) 0.0055(9)
C302 0.134(13) 0.027(6) 0.280 0.012(10) 0.054(14) 0.017(7)
C301 0.097(9) 0.061(7) 0.128(11) 0.012(7) 0.027(8) 0.036(7)
O301 0.058(7) 0.026(3) 0.068(5) -0.004(3) -0.004(4) 0.033(4)
S4 0.0627(16) 0.0308(12) 0.0426(14) -0.0014(9) 0.0080(11) -0.0087(10)
O401 0.081(6) 0.026(4) 0.043(4) -0.004(3) 0.001(4) -0.020(4)
C401 0.081(7) 0.053(6) 0.054(6) -0.004(4) 0.006(5) -0.042(5)
C402 0.123(12) 0.028(5) 0.038(7) 0.007(5) 0.015(7) -0.035(6)
S5 0.050(2) 0.0207(13) 0.0716(19) -0.0019(11) -0.0135(16) 0.0015(11)
O501 0.084(6) 0.031(4) 0.108(6) 0.001(4) -0.019(5) -0.032(4)
C501 0.048(8) 0.027(6) 0.041(8) -0.004(5) -0.001(6) -0.003(5)
C502 0.039(8) 0.037(8) 0.042(8) 0.012(5) 0.008(5) 0.006(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 O3 1.783(3) . ?
Fe1 O2 2.028(3) . ?
Fe1 O1 2.027(3) . ?
Fe1 O81 2.094(3) . ?
Fe1 N1 2.228(4) . ?
Fe1 N2 2.257(4) . ?
Fe1 Fe2 3.5409(11) . ?
Fe2 O3 1.788(3) . ?
Fe2 O41 2.015(3) . ?
Fe2 O42 2.020(3) . ?
Fe2 O82 2.100(3) . ?
Fe2 N41 2.223(4) . ?
Fe2 N42 2.247(4) . ?
O1 C6 1.292(6) . ?
O2 C26 1.294(6) . ?
O6 C6 1.238(6) . ?
O26 C26 1.232(6) . ?
O41 C46 1.292(6) . ?
O42 C66 1.297(6) . ?
O46 C46 1.227(6) . ?
O66 C66 1.219(6) . ?
N1 C4 1.480(6) . ?
N1 C2 1.496(6) . ?
N1 C1 1.515(6) . ?
N2 C25 1.475(6) . ?
N2 C3 1.478(6) . ?
N2 C5 1.481(6) . ?
N41 C44 1.476(6) . ?
N41 C42 1.500(6) . ?
N41 C41 1.504(6) . ?
N42 C45 1.475(6) . ?
N42 C65 1.480(6) . ?
N42 C43 1.495(6) . ?
S81 O81 1.538(3) . ?
S81 C82 1.768(6) . ?
S81 C81 1.799(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
S82 O82 1.506(4) . ?
S82 C83 1.779(6) . ?
S82 C84 1.788(6) . ?
S82 H83E 1.6107 . ?
S82 H84F 1.6288 . ?
O82 S82B 1.368(14) . ?
C83 S82B 1.80(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9801 . ?
C83 H83D 0.9600 . ?
C83 H83E 0.9601 . ?
C83 H83F 0.9600 . ?
C84 S82B 1.819(19) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9799 . ?
C84 H84D 0.9599 . ?
C84 H84E 0.9600 . ?
C84 H84F 0.9600 . ?
S82B H83B 1.6268 . ?
S82B H84C 1.6422 . ?
C1 C41 1.529(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.513(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.541(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C25 C26 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.539(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C65 C66 1.538(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
S3 O301 1.480(8) . ?
S3 C302 1.703(12) . ?
S3 C301 1.719(13) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
S3A O32A 1.312(15) . ?
S3A C32B 1.708(18) . ?
S3A C31B 1.908(15) . ?
S4 O401 1.496(7) . ?
S4 C401 1.757(9) . ?
S4 C402 1.775(14) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C402 H40D 0.9800 . ?
C402 H40E 0.9800 . ?
C402 H40F 0.9800 . ?
S4B O40B 1.47(3) . ?
S4B C42B 1.63(7) . ?
S4B C41B 1.89(4) . ?
S5 O501 1.512(9) . ?
S5 C501 1.75(2) . ?
S5 C502 1.70(3) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
C502 H50D 0.9800 . ?
C502 H50E 0.9800 . ?
C502 H50F 0.9800 . ?
S5B O50B 1.508(17) . ?
S5B C51B 1.87(5) . ?
S5B C52B 2.03(6) . ?

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
O3 Fe1 O2 108.79(15) . . ?
O3 Fe1 O1 97.22(15) . . ?
O2 Fe1 O1 153.87(14) . . ?
O3 Fe1 O81 100.30(14) . . ?
O2 Fe1 O81 84.00(13) . . ?
O1 Fe1 O81 89.03(14) . . ?
O3 Fe1 N1 91.92(15) . . ?
O2 Fe1 N1 86.27(14) . . ?
O1 Fe1 N1 95.56(14) . . ?
O81 Fe1 N1 166.33(14) . . ?
O3 Fe1 N2 170.33(15) . . ?
O2 Fe1 N2 78.30(14) . . ?
O1 Fe1 N2 76.18(14) . . ?
O81 Fe1 N2 86.79(14) . . ?
N1 Fe1 N2 81.83(14) . . ?
O3 Fe1 Fe2 7.48(10) . . ?
O2 Fe1 Fe2 104.90(10) . . ?
O1 Fe1 Fe2 101.23(10) . . ?
O81 Fe1 Fe2 106.52(10) . . ?
N1 Fe1 Fe2 85.26(11) . . ?
N2 Fe1 Fe2 166.49(10) . . ?
O3 Fe2 O41 100.21(15) . . ?
O3 Fe2 O42 105.33(15) . . ?
O41 Fe2 O42 154.01(14) . . ?
O3 Fe2 O82 98.48(14) . . ?
O41 Fe2 O82 83.90(14) . . ?
O42 Fe2 O82 87.64(14) . . ?
O3 Fe2 N41 92.92(15) . . ?
O41 Fe2 N41 96.28(14) . . ?
O42 Fe2 N41 87.24(14) . . ?
O82 Fe2 N41 168.39(15) . . ?
O3 Fe2 N42 173.44(15) . . ?
O41 Fe2 N42 76.45(14) . . ?
O42 Fe2 N42 78.58(14) . . ?
O82 Fe2 N42 86.85(14) . . ?
N41 Fe2 N42 81.92(14) . . ?
O3 Fe2 Fe1 7.45(10) . . ?
O41 Fe2 Fe1 102.70(10) . . ?
O42 Fe2 Fe1 103.24(10) . . ?
O82 Fe2 Fe1 105.66(10) . . ?
N41 Fe2 Fe1 85.67(11) . . ?
N42 Fe2 Fe1 167.37(10) . . ?
C6 O1 Fe1 118.8(3) . . ?
C26 O2 Fe1 119.4(3) . . ?
Fe1 O3 Fe2 165.1(2) . . ?
C46 O41 Fe2 117.2(3) . . ?
C66 O42 Fe2 120.6(3) . . ?
C4 N1 C2 110.0(4) . . ?
C4 N1 C1 110.5(4) . . ?
C2 N1 C1 104.1(4) . . ?
C4 N1 Fe1 110.4(3) . . ?
C2 N1 Fe1 105.2(3) . . ?
C1 N1 Fe1 116.3(3) . . ?
C25 N2 C3 113.3(4) . . ?
C25 N2 C5 114.5(4) . . ?
C3 N2 C5 110.9(4) . . ?
C25 N2 Fe1 107.0(3) . . ?
C3 N2 Fe1 105.3(3) . . ?
C5 N2 Fe1 104.9(3) . . ?
C44 N41 C42 109.3(4) . . ?
C44 N41 C41 111.4(4) . . ?
C42 N41 C41 104.3(4) . . ?
C44 N41 Fe2 109.1(3) . . ?
C42 N41 Fe2 105.8(3) . . ?
C41 N41 Fe2 116.5(3) . . ?
C45 N42 C65 114.9(4) . . ?
C45 N42 C43 110.3(4) . . ?
C65 N42 C43 113.1(4) . . ?
C45 N42 Fe2 104.5(3) . . ?
C65 N42 Fe2 107.6(3) . . ?
C43 N42 Fe2 105.6(3) . . ?
O81 S81 C82 106.1(2) . . ?
O81 S81 C81 102.6(2) . . ?
C82 S81 C81 98.7(3) . . ?
S81 O81 Fe1 120.95(19) . . ?
S81 C81 H81A 109.5 . . ?
S81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
S81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
S81 C82 H82A 109.5 . . ?
S81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
S81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O82 S82 C83 105.6(3) . . ?
O82 S82 C84 103.3(3) . . ?
C83 S82 C84 96.8(4) . . ?
O82 S82 H83E 128.2 . . ?
C83 S82 H83E 32.4 . . ?
C84 S82 H83E 108.8 . . ?
O82 S82 H84F 125.0 . . ?
C83 S82 H84F 109.0 . . ?
C84 S82 H84F 32.2 . . ?
H83E S82 H84F 102.8 . . ?
S82B O82 S82 57.8(8) . . ?
S82B O82 Fe2 139.2(8) . . ?
S82 O82 Fe2 126.4(2) . . ?
S82 C83 S82B 45.8(6) . . ?
S82 C83 H83A 109.5 . . ?
S82B C83 H83A 122.4 . . ?
S82 C83 H83B 109.5 . . ?
S82B C83 H83B 63.7 . . ?
H83A C83 H83B 109.5 . . ?
S82 C83 H83C 109.5 . . ?
S82B C83 H83C 127.1 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S82 C83 H83D 123.4 . . ?
S82B C83 H83D 109.2 . . ?
H83A C83 H83D 31.6 . . ?
H83B C83 H83D 77.9 . . ?
H83C C83 H83D 120.7 . . ?
S82 C83 H83E 64.1 . . ?
S82B C83 H83E 109.9 . . ?
H83A C83 H83E 77.9 . . ?
H83B C83 H83E 172.0 . . ?
H83C C83 H83E 69.9 . . ?
H83D C83 H83E 109.5 . . ?
S82 C83 H83F 126.1 . . ?
S82B C83 H83F 109.3 . . ?
H83A C83 H83F 121.7 . . ?
H83B C83 H83F 69.8 . . ?
H83C C83 H83F 39.7 . . ?
H83D C83 H83F 109.5 . . ?
H83E C83 H83F 109.5 . . ?
S82 C84 S82B 45.5(6) . . ?
S82 C84 H84A 109.7 . . ?
S82B C84 H84A 122.6 . . ?
S82 C84 H84B 109.4 . . ?
S82B C84 H84B 126.9 . . ?
H84A C84 H84B 109.5 . . ?
S82 C84 H84C 109.3 . . ?
S82B C84 H84C 63.8 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
S82 C84 H84D 123.5 . . ?
S82B C84 H84D 109.1 . . ?
H84A C84 H84D 31.9 . . ?
H84B C84 H84D 121.0 . . ?
H84C C84 H84D 77.6 . . ?
S82 C84 H84E 125.8 . . ?
S82B C84 H84E 109.1 . . ?
H84A C84 H84E 121.7 . . ?
H84B C84 H84E 39.8 . . ?
H84C C84 H84E 69.7 . . ?
H84D C84 H84E 109.5 . . ?
S82 C84 H84F 64.7 . . ?
S82B C84 H84F 110.2 . . ?
H84A C84 H84F 77.6 . . ?
H84B C84 H84F 69.8 . . ?
H84C C84 H84F 172.4 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?
O82 S82B C83 110.8(11) . . ?
O82 S82B C84 107.9(11) . . ?
C83 S82B C84 94.9(9) . . ?
O82 S82B H83B 130.2 . . ?
C83 S82B H83B 32.7 . . ?
C84 S82B H83B 107.6 . . ?
O82 S82B H84C 126.5 . . ?
C83 S82B H84C 107.4 . . ?
C84 S82B H84C 32.4 . . ?
H83B S82B H84C 101.9 . . ?
N1 C1 C41 120.6(4) . . ?
N1 C1 H1A 107.2 . . ?
C41 C1 H1A 107.2 . . ?
N1 C1 H1B 107.2 . . ?
C41 C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
N1 C2 C3 111.7(4) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 111.7(4) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.0(4) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O6 C6 O1 125.4(5) . . ?
O6 C6 C5 118.4(5) . . ?
O1 C6 C5 116.1(4) . . ?
N2 C25 C26 112.6(4) . . ?
N2 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
O26 C26 O2 125.4(5) . . ?
O26 C26 C25 117.3(5) . . ?
O2 C26 C25 117.3(4) . . ?
N41 C41 C1 120.3(4) . . ?
N41 C41 H41A 107.2 . . ?
C1 C41 H41A 107.2 . . ?
N41 C41 H41B 107.2 . . ?
C1 C41 H41B 107.2 . . ?
H41A C41 H41B 106.9 . . ?
N41 C42 C43 112.3(4) . . ?
N41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
N42 C43 C42 110.7(4) . . ?
N42 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 C46 110.5(4) . . ?
N42 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N42 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O46 C46 O41 125.3(5) . . ?
O46 C46 C45 118.6(5) . . ?
O41 C46 C45 116.1(4) . . ?
N42 C65 C66 112.9(4) . . ?
N42 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
N42 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
O66 C66 O42 125.9(5) . . ?
O66 C66 C65 117.7(5) . . ?
O42 C66 C65 116.5(4) . . ?
O301 S3 C302 109.7(7) . . ?
O301 S3 C301 108.6(6) . . ?
C302 S3 C301 101.1(7) . . ?
O32A S3A C32B 143.3(19) . . ?
O32A S3A C31B 114.9(13) . . ?
C32B S3A C31B 97.6(14) . . ?
O401 S4 C401 107.9(4) . . ?
O401 S4 C402 108.9(6) . . ?
C401 S4 C402 98.6(6) . . ?
O40B S4B C42B 112(3) . . ?
O40B S4B C41B 107.2(16) . . ?
C42B S4B C41B 105(3) . . ?
O501 S5 C501 108.0(8) . . ?
O501 S5 C502 105.3(10) . . ?
C501 S5 C502 100.7(11) . . ?
O50B S5B C51B 108.7(14) . . ?
O50B S5B C52B 110.5(17) . . ?
C51B S5B C52B 96(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.110