Electronic Supplementary Information for Dalton Transactions
This journal is © The Royal Society of Chemistry 2008


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Prof. Mei Wang'
_publ_contact_author_email       symbueno@dlut.edu.cn
loop_
_publ_author_name
'Mei Wang'
'Weibing Dong'
'Ping Li'
'Licheng Sun'
'Fujun Wang'
'Ze Yu'

data_3
_database_code_depnum_ccdc_archive 'CCDC 655667'

#------------------------------------------------------------------------------
_audit_creation_date             'Jul 10 10:01:24 2006'
_audit_creation_method           SHELXL-97
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         736.32
_chemical_formula_analytical     ?
_chemical_formula_sum            'C32 H20 Fe2 N2 O8 S2'
_chemical_formula_moiety         'C32 H20 Fe2 N2 O8 S2'
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   11.4255(13)
_cell_length_b                   20.178(2)
_cell_length_c                   27.909(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.886(6)
_cell_angle_gamma                90.00
_cell_volume                     6357.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5299
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.69
#------------------------------------------------------------------------------
_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'
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_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_decay_%        ?
_diffrn_reflns_number            31825
_reflns_number_total             11738
_reflns_number_gt                7448
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.80
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.80
_diffrn_measured_fraction_theta_full 0.960

#------------------------------------------------------------------------------
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'
#------------------------------------------------------------------------------
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 0.35118(4) 0.66727(2) -0.316880(17) 0.04198(14) Uani 1 1 d . . .
Fe2 Fe 0.37872(4) 0.58232(2) -0.250898(19) 0.04471(15) Uani 1 1 d . . .
Fe3 Fe -0.10757(5) 0.87711(3) -0.10345(2) 0.05045(16) Uani 1 1 d . . .
Fe4 Fe -0.09996(5) 0.82872(3) -0.02058(2) 0.05496(17) Uani 1 1 d . . .
S1 S 0.49038(8) 0.67514(4) -0.24945(3) 0.0410(2) Uani 1 1 d . . .
S2 S 0.23405(7) 0.65956(4) -0.25858(3) 0.0386(2) Uani 1 1 d . . .
S3 S -0.04676(9) 0.77082(5) -0.08340(4) 0.0554(3) Uani 1 1 d . . .
S4 S -0.26778(8) 0.83589(5) -0.07592(3) 0.0472(2) Uani 1 1 d . . .
N1 N 0.5508(3) 0.81555(14) -0.25918(11) 0.0406(7) Uani 1 1 d D . .
N2 N 0.0837(3) 0.55484(15) -0.20903(10) 0.0430(7) Uani 1 1 d D . .
N3 N -0.0900(3) 0.72823(19) -0.18527(12) 0.0587(9) Uani 1 1 d D . .
N4 N -0.4565(3) 0.8032(2) -0.01996(13) 0.0621(10) Uani 1 1 d . . .
O1 O 0.3044(3) 0.80531(16) -0.34795(11) 0.0702(8) Uani 1 1 d . . .
O2 O 0.5419(3) 0.63771(16) -0.37206(12) 0.0855(10) Uani 1 1 d . . .
O3 O 0.1943(3) 0.5989(2) -0.39286(13) 0.1079(13) Uani 1 1 d . . .
O4 O 0.4073(3) 0.53872(16) -0.14955(12) 0.0788(9) Uani 1 1 d . . .
O5 O 0.5801(3) 0.51268(17) -0.27921(17) 0.1156(14) Uani 1 1 d . . .
O6 O 0.2137(3) 0.48287(15) -0.29773(13) 0.0841(10) Uani 1 1 d . . .
O7 O 0.4775(3) 0.91688(13) -0.28131(10) 0.0688(8) Uani 1 1 d . . .
O8 O 0.1237(2) 0.65037(13) -0.16733(9) 0.0520(6) Uani 1 1 d . . .
O9 O -0.2326(3) 0.89636(16) -0.20256(12) 0.0778(9) Uani 1 1 d . . .
O10 O 0.1348(3) 0.9029(2) -0.11948(16) 0.1230(15) Uani 1 1 d . . .
O11 O -0.1143(3) 1.01359(17) -0.07074(14) 0.0940(11) Uani 1 1 d . . .
O12 O -0.1548(4) 0.7315(2) 0.05058(13) 0.1238(15) Uani 1 1 d . . .
O13 O 0.1529(3) 0.8460(2) 0.01503(15) 0.1180(14) Uani 1 1 d . . .
O14 O -0.1580(3) 0.94636(19) 0.03200(12) 0.0936(11) Uani 1 1 d . . .
O15 O -0.2286(2) 0.74631(15) -0.24981(11) 0.0723(9) Uani 1 1 d . . .
O16 O -0.5146(5) 0.8124(2) 0.05247(13) 0.1353(17) Uani 1 1 d . . .
C1 C 0.3220(3) 0.7522(2) -0.33605(13) 0.0481(9) Uani 1 1 d . . .
C2 C 0.4687(4) 0.64917(19) -0.34977(14) 0.0550(10) Uani 1 1 d . . .
C3 C 0.2512(4) 0.6259(2) -0.36285(16) 0.0663(12) Uani 1 1 d . . .
C4 C 0.3936(3) 0.55607(19) -0.18864(17) 0.0546(10) Uani 1 1 d . . .
C5 C 0.5018(4) 0.5391(2) -0.26768(17) 0.0677(12) Uani 1 1 d . . .
C6 C 0.2777(4) 0.5204(2) -0.27874(16) 0.0582(11) Uani 1 1 d . . .
C7 C 0.4565(3) 0.73953(17) -0.20994(11) 0.0377(8) Uani 1 1 d . . .
C8 C 0.4000(3) 0.72810(19) -0.17027(13) 0.0483(9) Uani 1 1 d . . .
H8A H 0.3790 0.6852 -0.1630 0.058 Uiso 1 1 calc R . .
C9 C 0.3748(3) 0.7801(2) -0.14139(13) 0.0542(10) Uani 1 1 d . . .
H9A H 0.3351 0.7722 -0.1153 0.065 Uiso 1 1 calc R . .
C10 C 0.4076(3) 0.8428(2) -0.15099(13) 0.0512(10) Uani 1 1 d . . .
H10A H 0.3891 0.8778 -0.1318 0.061 Uiso 1 1 calc R . .
C11 C 0.4681(3) 0.85489(18) -0.18906(13) 0.0456(9) Uani 1 1 d . . .
H11A H 0.4931 0.8977 -0.1946 0.055 Uiso 1 1 calc R . .
C12 C 0.4918(3) 0.80417(17) -0.21887(12) 0.0377(8) Uani 1 1 d . . .
C13 C 0.5388(3) 0.86926(19) -0.28840(13) 0.0452(9) Uani 1 1 d . . .
C14 C 0.6021(3) 0.8661(2) -0.33125(13) 0.0476(9) Uani 1 1 d . . .
C15 C 0.6354(4) 0.9246(2) -0.35114(16) 0.0701(12) Uani 1 1 d . . .
H15A H 0.6199 0.9649 -0.3374 0.084 Uiso 1 1 calc R . .
C16 C 0.6913(5) 0.9230(3) -0.3912(2) 0.0939(17) Uani 1 1 d . . .
H16A H 0.7148 0.9624 -0.4042 0.113 Uiso 1 1 calc R . .
C17 C 0.7126(5) 0.8642(3) -0.41210(17) 0.0890(16) Uani 1 1 d . . .
H17A H 0.7510 0.8638 -0.4391 0.107 Uiso 1 1 calc R . .
C18 C 0.6779(4) 0.8054(3) -0.39360(16) 0.0795(14) Uani 1 1 d . . .
H18A H 0.6915 0.7653 -0.4082 0.095 Uiso 1 1 calc R . .
C19 C 0.6225(4) 0.8068(2) -0.35301(14) 0.0586(11) Uani 1 1 d . . .
H19A H 0.5988 0.7673 -0.3402 0.070 Uiso 1 1 calc R . .
C20 C 0.0879(3) 0.63015(17) -0.27944(12) 0.0424(9) Uani 1 1 d . . .
C21 C 0.0245(3) 0.65754(19) -0.32104(13) 0.0520(10) Uani 1 1 d . . .
H21A H 0.0597 0.6904 -0.3373 0.062 Uiso 1 1 calc R . .
C22 C -0.0894(4) 0.6376(2) -0.33907(15) 0.0645(12) Uani 1 1 d . . .
H22A H -0.1303 0.6568 -0.3670 0.077 Uiso 1 1 calc R . .
C23 C -0.1412(4) 0.5890(2) -0.31511(15) 0.0649(12) Uani 1 1 d . . .
H23A H -0.2169 0.5741 -0.3274 0.078 Uiso 1 1 calc R . .
C24 C -0.0820(3) 0.5627(2) -0.27341(14) 0.0562(10) Uani 1 1 d . . .
H24A H -0.1183 0.5298 -0.2576 0.067 Uiso 1 1 calc R . .
C25 C 0.0309(3) 0.58358(17) -0.25388(12) 0.0413(8) Uani 1 1 d . . .
C26 C 0.1131(3) 0.5904(2) -0.16751(13) 0.0440(9) Uani 1 1 d . . .
C27 C 0.1279(3) 0.5518(2) -0.12127(13) 0.0475(9) Uani 1 1 d . . .
C28 C 0.1549(4) 0.4850(2) -0.11792(15) 0.0650(12) Uani 1 1 d . . .
H28A H 0.1679 0.4620 -0.1455 0.078 Uiso 1 1 calc R . .
C29 C 0.1629(5) 0.4519(3) -0.07416(19) 0.0867(15) Uani 1 1 d . . .
H29A H 0.1829 0.4072 -0.0721 0.104 Uiso 1 1 calc R . .
C30 C 0.1412(5) 0.4853(3) -0.0342(2) 0.0994(18) Uani 1 1 d . . .
H30A H 0.1456 0.4634 -0.0046 0.119 Uiso 1 1 calc R . .
C31 C 0.1131(5) 0.5514(3) -0.03722(17) 0.0995(18) Uani 1 1 d . . .
H31A H 0.0973 0.5738 -0.0098 0.119 Uiso 1 1 calc R . .
C32 C 0.1079(4) 0.5848(2) -0.08041(15) 0.0732(13) Uani 1 1 d . . .
H32A H 0.0908 0.6299 -0.0819 0.088 Uiso 1 1 calc R . .
C33 C -0.1804(4) 0.8869(2) -0.16543(16) 0.0547(10) Uani 1 1 d . . .
C34 C 0.0409(4) 0.8929(2) -0.11343(17) 0.0718(13) Uani 1 1 d . . .
C35 C -0.1151(4) 0.9599(2) -0.08367(16) 0.0641(12) Uani 1 1 d . . .
C36 C -0.1343(4) 0.7691(3) 0.02276(17) 0.0770(14) Uani 1 1 d . . .
C37 C 0.0545(5) 0.8394(2) 0.00131(18) 0.0780(14) Uani 1 1 d . . .
C38 C -0.1362(4) 0.8997(3) 0.01192(15) 0.0655(12) Uani 1 1 d . . .
C39 C -0.1497(3) 0.70826(19) -0.10728(14) 0.0536(10) Uani 1 1 d . . .
C40 C -0.2132(4) 0.6714(2) -0.07840(17) 0.0705(13) Uani 1 1 d . . .
H40A H -0.2071 0.6811 -0.0455 0.085 Uiso 1 1 calc R . .
C41 C -0.2853(4) 0.6205(2) -0.0979(2) 0.0801(14) Uani 1 1 d . . .
H41A H -0.3278 0.5960 -0.0782 0.096 Uiso 1 1 calc R . .
C42 C -0.2950(4) 0.6058(2) -0.14612(19) 0.0776(13) Uani 1 1 d . . .
H42A H -0.3444 0.5715 -0.1591 0.093 Uiso 1 1 calc R . .
C43 C -0.2320(4) 0.6413(2) -0.17553(17) 0.0658(12) Uani 1 1 d . . .
H43A H -0.2384 0.6310 -0.2083 0.079 Uiso 1 1 calc R . .
C44 C -0.1592(3) 0.6921(2) -0.15621(14) 0.0531(10) Uani 1 1 d . . .
C45 C -0.1277(3) 0.75409(19) -0.22927(14) 0.0488(9) Uani 1 1 d . . .
C46 C -0.0396(3) 0.79538(18) -0.24973(13) 0.0444(9) Uani 1 1 d . . .
C47 C -0.0802(4) 0.8362(2) -0.28779(15) 0.0699(13) Uani 1 1 d . . .
H47A H -0.1603 0.8356 -0.3006 0.084 Uiso 1 1 calc R . .
C48 C -0.0061(4) 0.8776(2) -0.30743(17) 0.0779(14) Uani 1 1 d . . .
H48A H -0.0358 0.9051 -0.3332 0.093 Uiso 1 1 calc R . .
C49 C 0.1118(4) 0.8787(2) -0.28915(17) 0.0657(12) Uani 1 1 d . . .
H49A H 0.1628 0.9070 -0.3023 0.079 Uiso 1 1 calc R . .
C50 C 0.1545(4) 0.8378(2) -0.25139(16) 0.0617(11) Uani 1 1 d . . .
H50A H 0.2350 0.8378 -0.2392 0.074 Uiso 1 1 calc R . .
C51 C 0.0798(3) 0.79702(19) -0.23144(14) 0.0502(10) Uani 1 1 d . . .
H51A H 0.1095 0.7701 -0.2053 0.060 Uiso 1 1 calc R . .
C52 C -0.3780(3) 0.89246(18) -0.06300(13) 0.0458(9) Uani 1 1 d . . .
C53 C -0.3920(3) 0.9546(2) -0.08405(14) 0.0562(10) Uani 1 1 d . . .
H53A H -0.3373 0.9698 -0.1029 0.067 Uiso 1 1 calc R . .
C54 C -0.4860(4) 0.9938(2) -0.07727(16) 0.0674(12) Uani 1 1 d . . .
H54A H -0.4945 1.0357 -0.0913 0.081 Uiso 1 1 calc R . .
C55 C -0.5670(4) 0.9713(2) -0.04996(16) 0.0681(12) Uani 1 1 d . . .
H55A H -0.6305 0.9982 -0.0454 0.082 Uiso 1 1 calc R . .
C56 C -0.5559(4) 0.9099(2) -0.02926(15) 0.0633(12) Uani 1 1 d . . .
H56A H -0.6116 0.8952 -0.0106 0.076 Uiso 1 1 calc R . .
C57 C -0.4625(3) 0.8697(2) -0.03591(13) 0.0514(10) Uani 1 1 d . . .
C58 C -0.4903(4) 0.7765(3) 0.01990(17) 0.0795(14) Uani 1 1 d . . .
C59 C -0.4995(4) 0.7042(2) 0.02155(17) 0.0662(12) Uani 1 1 d D . .
C60 C -0.4600(5) 0.6733(3) 0.0651(2) 0.0990(18) Uani 1 1 d . . .
H60A H -0.4264 0.6976 0.0920 0.119 Uiso 1 1 calc R . .
C61 C -0.4713(7) 0.6063(5) 0.0678(3) 0.134(3) Uani 1 1 d . . .
H61A H -0.4395 0.5845 0.0961 0.160 Uiso 1 1 calc R . .
C62 C -0.5271(8) 0.5714(3) 0.0305(3) 0.138(3) Uani 1 1 d . . .
H62A H -0.5400 0.5262 0.0337 0.165 Uiso 1 1 calc R . .
C63 C -0.5651(7) 0.6026(3) -0.0126(3) 0.129(2) Uani 1 1 d . . .
H63A H -0.6014 0.5782 -0.0391 0.155 Uiso 1 1 calc R . .
C64 C -0.5504(6) 0.6680(3) -0.0167(2) 0.0960(17) Uani 1 1 d D . .
H64A H -0.5755 0.6887 -0.0463 0.115 Uiso 1 1 calc R . .
H1 H 0.604(2) 0.7860(11) -0.2617(11) 0.031(9) Uiso 1 1 d D . .
H2 H 0.067(3) 0.5141(6) -0.2072(11) 0.034(10) Uiso 1 1 d D . .
H4 H -0.431(5) 0.771(3) -0.038(2) 0.14(3) Uiso 1 1 d . . .
H3 H -0.0168(14) 0.727(2) -0.1729(15) 0.091(17) 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
Fe1 0.0483(3) 0.0406(3) 0.0397(3) -0.0062(2) 0.0154(2) -0.0065(2)
Fe2 0.0480(3) 0.0314(3) 0.0574(3) -0.0009(2) 0.0166(2) -0.0007(2)
Fe3 0.0516(3) 0.0512(4) 0.0520(3) 0.0024(3) 0.0188(3) -0.0043(3)
Fe4 0.0532(3) 0.0655(4) 0.0477(3) 0.0045(3) 0.0127(3) 0.0054(3)
S1 0.0438(5) 0.0348(5) 0.0459(5) -0.0021(4) 0.0120(4) -0.0027(4)
S2 0.0436(5) 0.0341(5) 0.0405(5) 0.0000(4) 0.0138(4) -0.0015(4)
S3 0.0540(6) 0.0581(7) 0.0571(6) 0.0031(5) 0.0181(5) 0.0059(5)
S4 0.0471(5) 0.0476(6) 0.0494(5) 0.0054(4) 0.0156(4) 0.0021(4)
N1 0.0395(17) 0.0326(19) 0.0506(18) 0.0010(14) 0.0094(14) 0.0047(14)
N2 0.0555(19) 0.033(2) 0.0432(18) 0.0001(15) 0.0166(14) -0.0092(15)
N3 0.042(2) 0.082(3) 0.053(2) 0.0065(18) 0.0111(17) -0.0017(18)
N4 0.067(2) 0.067(3) 0.058(2) 0.012(2) 0.0277(18) 0.000(2)
O1 0.084(2) 0.056(2) 0.073(2) 0.0153(16) 0.0182(16) 0.0101(17)
O2 0.083(2) 0.099(3) 0.086(2) -0.0274(19) 0.0477(19) -0.0014(19)
O3 0.087(2) 0.153(4) 0.086(2) -0.065(2) 0.019(2) -0.042(2)
O4 0.090(2) 0.075(2) 0.072(2) 0.0256(18) 0.0153(18) 0.0005(18)
O5 0.101(3) 0.071(2) 0.192(4) 0.000(2) 0.081(3) 0.028(2)
O6 0.087(2) 0.053(2) 0.112(3) -0.0245(19) 0.012(2) -0.0156(18)
O7 0.099(2) 0.0407(17) 0.0716(19) 0.0113(14) 0.0275(16) 0.0224(16)
O8 0.0679(17) 0.0355(16) 0.0553(16) -0.0030(12) 0.0178(13) 0.0008(13)
O9 0.088(2) 0.083(2) 0.061(2) 0.0044(17) 0.0074(18) -0.0127(18)
O10 0.071(2) 0.142(4) 0.168(4) -0.013(3) 0.057(3) -0.026(2)
O11 0.102(3) 0.060(2) 0.123(3) -0.020(2) 0.029(2) -0.017(2)
O12 0.184(4) 0.121(3) 0.068(2) 0.037(2) 0.027(3) -0.020(3)
O13 0.060(2) 0.162(4) 0.127(3) -0.029(3) -0.003(2) 0.003(2)
O14 0.094(2) 0.103(3) 0.086(2) -0.029(2) 0.0216(19) 0.016(2)
O15 0.0450(17) 0.079(2) 0.089(2) 0.0217(17) -0.0015(15) -0.0029(15)
O16 0.239(5) 0.107(3) 0.070(2) -0.009(2) 0.056(3) -0.022(3)
C1 0.047(2) 0.063(3) 0.036(2) -0.0049(19) 0.0117(17) -0.007(2)
C2 0.064(3) 0.053(3) 0.052(2) -0.0145(19) 0.020(2) -0.011(2)
C3 0.064(3) 0.080(3) 0.061(3) -0.020(2) 0.026(2) -0.017(2)
C4 0.048(2) 0.038(2) 0.079(3) 0.005(2) 0.015(2) 0.0009(18)
C5 0.070(3) 0.039(3) 0.101(3) 0.000(2) 0.033(3) 0.002(2)
C6 0.062(3) 0.041(3) 0.075(3) -0.006(2) 0.023(2) -0.001(2)
C7 0.042(2) 0.036(2) 0.0350(18) -0.0021(15) 0.0053(15) -0.0007(16)
C8 0.059(2) 0.044(2) 0.042(2) 0.0025(18) 0.0073(18) -0.0050(19)
C9 0.059(2) 0.067(3) 0.038(2) -0.004(2) 0.0114(18) 0.001(2)
C10 0.055(2) 0.053(3) 0.043(2) -0.0145(19) 0.0023(18) 0.005(2)
C11 0.051(2) 0.037(2) 0.048(2) -0.0024(17) 0.0023(18) -0.0021(17)
C12 0.0361(19) 0.039(2) 0.0367(19) -0.0002(16) 0.0024(15) 0.0034(16)
C13 0.048(2) 0.039(2) 0.048(2) 0.0038(18) 0.0056(17) -0.0049(18)
C14 0.046(2) 0.050(3) 0.046(2) 0.0082(19) 0.0044(17) -0.0031(18)
C15 0.078(3) 0.055(3) 0.081(3) 0.016(2) 0.027(3) 0.003(2)
C16 0.105(4) 0.088(4) 0.098(4) 0.036(3) 0.044(3) -0.009(3)
C17 0.093(4) 0.123(5) 0.056(3) 0.015(3) 0.029(3) -0.001(4)
C18 0.090(4) 0.090(4) 0.062(3) -0.005(3) 0.022(3) -0.002(3)
C19 0.066(3) 0.057(3) 0.055(3) 0.004(2) 0.014(2) -0.009(2)
C20 0.045(2) 0.044(2) 0.040(2) -0.0060(17) 0.0126(16) 0.0021(17)
C21 0.054(2) 0.055(3) 0.049(2) 0.0033(19) 0.0138(19) 0.002(2)
C22 0.054(3) 0.085(3) 0.053(3) 0.002(2) 0.005(2) 0.011(2)
C23 0.048(2) 0.088(4) 0.059(3) -0.012(2) 0.008(2) -0.010(2)
C24 0.053(2) 0.061(3) 0.056(3) -0.007(2) 0.015(2) -0.012(2)
C25 0.045(2) 0.041(2) 0.041(2) -0.0038(17) 0.0160(16) -0.0013(17)
C26 0.040(2) 0.051(3) 0.042(2) -0.0033(19) 0.0127(16) 0.0003(18)
C27 0.045(2) 0.054(3) 0.046(2) 0.0016(19) 0.0125(17) -0.0022(18)
C28 0.081(3) 0.054(3) 0.061(3) 0.008(2) 0.015(2) -0.008(2)
C29 0.110(4) 0.073(4) 0.076(4) 0.023(3) 0.011(3) -0.009(3)
C30 0.108(4) 0.121(5) 0.067(4) 0.044(4) 0.009(3) -0.009(4)
C31 0.126(5) 0.131(5) 0.047(3) 0.007(3) 0.031(3) 0.013(4)
C32 0.092(3) 0.078(3) 0.051(3) -0.002(2) 0.016(2) 0.013(3)
C33 0.063(3) 0.050(3) 0.055(3) 0.000(2) 0.022(2) -0.007(2)
C34 0.067(3) 0.078(3) 0.076(3) -0.004(2) 0.029(3) -0.008(3)
C35 0.062(3) 0.060(3) 0.073(3) -0.002(2) 0.020(2) -0.010(2)
C36 0.091(4) 0.087(4) 0.053(3) 0.008(3) 0.014(2) 0.002(3)
C37 0.067(3) 0.086(4) 0.081(3) -0.012(3) 0.010(3) 0.009(3)
C38 0.059(3) 0.085(4) 0.055(3) 0.000(2) 0.017(2) 0.007(2)
C39 0.055(2) 0.048(3) 0.059(3) 0.008(2) 0.017(2) 0.0082(19)
C40 0.091(3) 0.059(3) 0.067(3) 0.010(2) 0.030(3) 0.000(3)
C41 0.097(4) 0.054(3) 0.097(4) 0.013(3) 0.038(3) -0.013(3)
C42 0.076(3) 0.064(3) 0.092(4) 0.001(3) 0.013(3) -0.006(3)
C43 0.058(3) 0.072(3) 0.067(3) 0.002(2) 0.008(2) -0.002(2)
C44 0.044(2) 0.057(3) 0.060(3) 0.006(2) 0.0127(19) 0.005(2)
C45 0.042(2) 0.049(3) 0.056(2) -0.0082(19) 0.0075(19) 0.0126(18)
C46 0.045(2) 0.045(2) 0.045(2) -0.0054(18) 0.0125(17) 0.0029(18)
C47 0.049(2) 0.094(4) 0.067(3) 0.020(3) 0.007(2) 0.000(2)
C48 0.072(3) 0.094(4) 0.067(3) 0.028(3) 0.011(2) 0.005(3)
C49 0.058(3) 0.063(3) 0.081(3) 0.000(2) 0.026(2) -0.005(2)
C50 0.046(2) 0.063(3) 0.075(3) -0.001(2) 0.008(2) -0.002(2)
C51 0.047(2) 0.051(3) 0.052(2) -0.0003(19) 0.0092(19) 0.0041(19)
C52 0.045(2) 0.046(2) 0.047(2) -0.0016(18) 0.0092(17) 0.0008(17)
C53 0.054(2) 0.051(3) 0.065(3) 0.002(2) 0.015(2) 0.000(2)
C54 0.070(3) 0.053(3) 0.079(3) 0.002(2) 0.011(2) 0.007(2)
C55 0.068(3) 0.066(3) 0.072(3) -0.008(3) 0.018(2) 0.015(2)
C56 0.061(3) 0.075(3) 0.059(3) -0.012(2) 0.023(2) 0.001(2)
C57 0.056(2) 0.052(3) 0.048(2) -0.0029(19) 0.0128(19) -0.001(2)
C58 0.097(4) 0.092(4) 0.055(3) -0.005(3) 0.029(3) -0.007(3)
C59 0.080(3) 0.058(3) 0.066(3) 0.007(2) 0.032(2) -0.004(2)
C60 0.109(4) 0.113(5) 0.073(4) 0.014(3) 0.009(3) 0.007(4)
C61 0.186(8) 0.131(7) 0.095(5) 0.052(5) 0.056(5) 0.060(6)
C62 0.243(9) 0.058(4) 0.142(7) 0.029(5) 0.125(7) 0.024(5)
C63 0.198(8) 0.074(5) 0.123(6) -0.005(4) 0.048(5) -0.013(5)
C64 0.154(5) 0.063(4) 0.072(3) 0.007(3) 0.020(3) 0.006(3)
#------------------------------------------------------------------------------
_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^)+(0.0560P)^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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11738
_refine_ls_number_parameters     845
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.060

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.778(4) . ?
Fe1 C3 1.787(5) . ?
Fe1 C1 1.811(5) . ?
Fe1 S2 2.2661(10) . ?
Fe1 S1 2.2742(10) . ?
Fe1 Fe2 2.4998(7) . ?
Fe2 C5 1.778(5) . ?
Fe2 C6 1.794(5) . ?
Fe2 C4 1.799(5) . ?
Fe2 S2 2.2579(10) . ?
Fe2 S1 2.2629(10) . ?
Fe3 C35 1.766(5) . ?
Fe3 C34 1.789(5) . ?
Fe3 C33 1.811(5) . ?
Fe3 S4 2.2511(11) . ?
Fe3 S3 2.2969(12) . ?
Fe3 Fe4 2.4994(8) . ?
Fe4 C38 1.778(5) . ?
Fe4 C37 1.789(5) . ?
Fe4 C36 1.792(5) . ?
Fe4 S3 2.2666(12) . ?
Fe4 S4 2.2733(11) . ?
S1 C7 1.785(3) . ?
S2 C20 1.783(4) . ?
S3 C39 1.783(4) . ?
S4 C52 1.777(4) . ?
N1 C13 1.350(4) . ?
N1 C12 1.417(4) . ?
N1 H1 0.858(10) . ?
N2 C26 1.361(4) . ?
N2 C25 1.426(4) . ?
N2 H2 0.848(10) . ?
N3 C45 1.343(5) . ?
N3 C44 1.419(5) . ?
N3 H3 0.854(10) . ?
N4 C58 1.345(5) . ?
N4 C57 1.412(5) . ?
N4 H4 0.91(6) . ?
O1 C1 1.131(4) . ?
O2 C2 1.140(4) . ?
O3 C3 1.119(5) . ?
O4 C4 1.133(4) . ?
O5 C5 1.131(5) . ?
O6 C6 1.127(4) . ?
O7 C13 1.223(4) . ?
O8 C26 1.216(4) . ?
O9 C33 1.129(4) . ?
O10 C34 1.130(5) . ?
O11 C35 1.141(5) . ?
O12 C36 1.136(5) . ?
O13 C37 1.138(5) . ?
O14 C38 1.143(5) . ?
O15 C45 1.216(4) . ?
O16 C58 1.227(5) . ?
C7 C8 1.384(5) . ?
C7 C12 1.399(5) . ?
C8 C9 1.381(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.358(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11A 0.9300 . ?
C13 C14 1.491(5) . ?
C14 C19 1.378(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.371(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.360(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.377(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(5) . ?
C20 C25 1.399(5) . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.371(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.360(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(5) . ?
C24 H24A 0.9300 . ?
C26 C27 1.495(5) . ?
C27 C32 1.371(5) . ?
C27 C28 1.383(5) . ?
C28 C29 1.382(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.360(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.370(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C39 C40 1.382(5) . ?
C39 C44 1.392(5) . ?
C40 C41 1.376(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.365(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.374(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.378(6) . ?
C43 H43A 0.9300 . ?
C45 C46 1.487(5) . ?
C46 C47 1.367(5) . ?
C46 C51 1.382(5) . ?
C47 C48 1.364(6) . ?
C47 H47A 0.9300 . ?
C48 C49 1.365(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.367(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.364(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.383(5) . ?
C52 C57 1.393(5) . ?
C53 C54 1.371(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.364(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.366(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.376(5) . ?
C56 H56A 0.9300 . ?
C58 C59 1.464(6) . ?
C59 C64 1.350(6) . ?
C59 C60 1.378(6) . ?
C60 C61 1.360(9) . ?
C60 H60A 0.9300 . ?
C61 C62 1.335(10) . ?
C61 H61A 0.9300 . ?
C62 C63 1.366(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.338(7) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
#------------------------------------------------------------------------------

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 89.06(18) . . ?
C2 Fe1 C1 99.26(17) . . ?
C3 Fe1 C1 99.31(19) . . ?
C2 Fe1 S2 159.01(14) . . ?
C3 Fe1 S2 95.77(13) . . ?
C1 Fe1 S2 100.08(11) . . ?
C2 Fe1 S1 87.37(13) . . ?
C3 Fe1 S1 156.12(16) . . ?
C1 Fe1 S1 104.57(12) . . ?
S2 Fe1 S1 79.96(4) . . ?
C2 Fe1 Fe2 102.72(14) . . ?
C3 Fe1 Fe2 101.68(15) . . ?
C1 Fe1 Fe2 149.66(11) . . ?
S2 Fe1 Fe2 56.30(3) . . ?
S1 Fe1 Fe2 56.35(3) . . ?
C5 Fe2 C6 91.53(19) . . ?
C5 Fe2 C4 98.60(19) . . ?
C6 Fe2 C4 99.90(18) . . ?
C5 Fe2 S2 155.60(15) . . ?
C6 Fe2 S2 91.55(13) . . ?
C4 Fe2 S2 104.69(12) . . ?
C5 Fe2 S1 86.76(13) . . ?
C6 Fe2 S1 155.10(14) . . ?
C4 Fe2 S1 104.92(13) . . ?
S2 Fe2 S1 80.37(4) . . ?
C5 Fe2 Fe1 99.01(15) . . ?
C6 Fe2 Fe1 99.15(14) . . ?
C4 Fe2 Fe1 153.59(13) . . ?
S2 Fe2 Fe1 56.61(3) . . ?
S1 Fe2 Fe1 56.78(3) . . ?
C35 Fe3 C34 88.5(2) . . ?
C35 Fe3 C33 99.09(19) . . ?
C34 Fe3 C33 97.97(19) . . ?
C35 Fe3 S4 99.30(14) . . ?
C34 Fe3 S4 163.58(16) . . ?
C33 Fe3 S4 95.07(13) . . ?
C35 Fe3 S3 146.60(15) . . ?
C34 Fe3 S3 86.89(16) . . ?
C33 Fe3 S3 114.31(13) . . ?
S4 Fe3 S3 78.65(4) . . ?
C35 Fe3 Fe4 94.41(14) . . ?
C34 Fe3 Fe4 108.38(15) . . ?
C33 Fe3 Fe4 150.65(13) . . ?
S4 Fe3 Fe4 56.89(3) . . ?
S3 Fe3 Fe4 56.21(3) . . ?
C38 Fe4 C37 91.4(2) . . ?
C38 Fe4 C36 96.0(2) . . ?
C37 Fe4 C36 99.1(2) . . ?
C38 Fe4 S3 157.09(14) . . ?
C37 Fe4 S3 87.58(15) . . ?
C36 Fe4 S3 106.82(16) . . ?
C38 Fe4 S4 93.27(14) . . ?
C37 Fe4 S4 155.27(17) . . ?
C36 Fe4 S4 104.56(16) . . ?
S3 Fe4 S4 78.82(4) . . ?
C38 Fe4 Fe3 100.35(14) . . ?
C37 Fe4 Fe3 99.23(16) . . ?
C36 Fe4 Fe3 155.08(16) . . ?
S3 Fe4 Fe3 57.37(3) . . ?
S4 Fe4 Fe3 56.04(3) . . ?
C7 S1 Fe2 115.99(11) . . ?
C7 S1 Fe1 111.81(11) . . ?
Fe2 S1 Fe1 66.87(3) . . ?
C20 S2 Fe2 115.87(12) . . ?
C20 S2 Fe1 114.56(12) . . ?
Fe2 S2 Fe1 67.09(3) . . ?
C39 S3 Fe4 114.45(13) . . ?
C39 S3 Fe3 114.39(13) . . ?
Fe4 S3 Fe3 66.42(3) . . ?
C52 S4 Fe3 118.08(13) . . ?
C52 S4 Fe4 116.91(12) . . ?
Fe3 S4 Fe4 67.07(3) . . ?
C13 N1 C12 126.4(3) . . ?
C13 N1 H1 121(2) . . ?
C12 N1 H1 112(2) . . ?
C26 N2 C25 123.3(3) . . ?
C26 N2 H2 119(2) . . ?
C25 N2 H2 112(2) . . ?
C45 N3 C44 126.4(3) . . ?
C45 N3 H3 123(3) . . ?
C44 N3 H3 110(3) . . ?
C58 N4 C57 129.4(4) . . ?
C58 N4 H4 110(4) . . ?
C57 N4 H4 121(4) . . ?
O1 C1 Fe1 179.7(4) . . ?
O2 C2 Fe1 178.0(4) . . ?
O3 C3 Fe1 175.8(4) . . ?
O4 C4 Fe2 177.4(4) . . ?
O5 C5 Fe2 178.4(5) . . ?
O6 C6 Fe2 177.5(4) . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 S1 123.0(3) . . ?
C12 C7 S1 118.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 N1 121.5(3) . . ?
C7 C12 N1 118.6(3) . . ?
O7 C13 N1 122.7(3) . . ?
O7 C13 C14 121.6(3) . . ?
N1 C13 C14 115.7(3) . . ?
C19 C14 C15 119.2(4) . . ?
C19 C14 C13 121.8(3) . . ?
C15 C14 C13 118.9(4) . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C25 118.1(3) . . ?
C21 C20 S2 118.9(3) . . ?
C25 C20 S2 122.9(3) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C20 118.8(3) . . ?
C24 C25 N2 117.6(3) . . ?
C20 C25 N2 123.6(3) . . ?
O8 C26 N2 122.7(3) . . ?
O8 C26 C27 121.2(3) . . ?
N2 C26 C27 116.1(3) . . ?
C32 C27 C28 118.8(4) . . ?
C32 C27 C26 117.0(4) . . ?
C28 C27 C26 124.1(4) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
O9 C33 Fe3 174.1(4) . . ?
O10 C34 Fe3 179.6(5) . . ?
O11 C35 Fe3 176.7(4) . . ?
O12 C36 Fe4 179.1(5) . . ?
O13 C37 Fe4 179.6(5) . . ?
O14 C38 Fe4 178.2(4) . . ?
C40 C39 C44 118.6(4) . . ?
C40 C39 S3 122.6(3) . . ?
C44 C39 S3 118.7(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 120.3(5) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C39 120.6(4) . . ?
C43 C44 N3 121.0(4) . . ?
C39 C44 N3 118.4(4) . . ?
O15 C45 N3 121.9(4) . . ?
O15 C45 C46 122.7(4) . . ?
N3 C45 C46 115.4(3) . . ?
C47 C46 C51 118.0(4) . . ?
C47 C46 C45 117.9(3) . . ?
C51 C46 C45 124.0(3) . . ?
C48 C47 C46 121.6(4) . . ?
C48 C47 H47A 119.2 . . ?
C46 C47 H47A 119.2 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C46 120.5(4) . . ?
C50 C51 H51A 119.7 . . ?
C46 C51 H51A 119.7 . . ?
C53 C52 C57 119.0(3) . . ?
C53 C52 S4 122.4(3) . . ?
C57 C52 S4 118.0(3) . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 119.9(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55A 119.6 . . ?
C56 C55 H55A 119.6 . . ?
C55 C56 C57 120.1(4) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C56 C57 C52 119.7(4) . . ?
C56 C57 N4 121.3(4) . . ?
C52 C57 N4 118.7(3) . . ?
O16 C58 N4 120.3(5) . . ?
O16 C58 C59 122.6(4) . . ?
N4 C58 C59 117.1(4) . . ?
C64 C59 C60 119.6(5) . . ?
C64 C59 C58 122.6(5) . . ?
C60 C59 C58 117.7(5) . . ?
C61 C60 C59 118.6(6) . . ?
C61 C60 H60A 120.7 . . ?
C59 C60 H60A 120.7 . . ?
C62 C61 C60 121.2(7) . . ?
C62 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C61 C62 C63 119.5(7) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C64 C63 C62 120.2(7) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C63 C64 C59 120.7(6) . . ?
C63 C64 H64A 119.6 . . ?
C59 C64 H64A 119.6 . . ?

#===END
# Copyright The Royal Society of Chemistry, 2007
# CCDC Number: 655668

data_4
_database_code_depnum_ccdc_archive 'CCDC 655668'

#------------------------------------------------------------------------------
_audit_creation_date             'Aug 15 14:01:24 2007'
_audit_creation_method           SHELXL-97
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         772.30
_chemical_formula_analytical     ?
_chemical_formula_sum            'C32 H18 F2 Fe2 N2 O8 S2'
_chemical_formula_moiety         'C32 H18 F2 Fe2 N2 O8 S2'
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   15.3983(3)
_cell_length_b                   9.8861(2)
_cell_length_c                   24.0297(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.0900(10)
_cell_angle_gamma                90.00
_cell_volume                     3165.06(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8777
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      23.95
#------------------------------------------------------------------------------
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_Int_Tables_number      ?
_symmetry_space_group_name_Hall  ?
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'
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.8505
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_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_radiation_detector       'Imaging Plate'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39178
_reflns_number_total             7384
_reflns_number_gt                5460
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.94
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.973

#------------------------------------------------------------------------------
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'
F F 0.0171 0.0103 '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'
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'
#------------------------------------------------------------------------------
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 0.12205(2) 0.90351(3) 0.201145(14) 0.03575(9) Uani 1 1 d . . .
Fe2 Fe 0.17418(2) 0.74287(3) 0.142211(14) 0.03582(9) Uani 1 1 d . . .
S1 S 0.28427(4) 0.87368(5) 0.22538(2) 0.03490(13) Uani 1 1 d . . .
S2 S 0.10537(4) 0.94936(5) 0.10352(3) 0.03580(13) Uani 1 1 d . . .
F1 F 0.64201(17) 0.7269(2) 0.05855(10) 0.1007(7) Uani 1 1 d . . .
F2 F 0.03658(15) 0.42422(17) -0.16277(10) 0.0900(6) Uani 1 1 d . . .
O1 O 0.14948(17) 1.1571(2) 0.27221(11) 0.0759(6) Uani 1 1 d . . .
O2 O -0.09695(15) 0.8950(2) 0.13689(11) 0.0769(6) Uani 1 1 d . . .
O3 O 0.11287(14) 0.6975(2) 0.28528(9) 0.0604(5) Uani 1 1 d . . .
O4 O 0.21939(15) 0.50417(18) 0.22396(9) 0.0613(5) Uani 1 1 d . . .
O5 O -0.01391(17) 0.6302(2) 0.03935(11) 0.0848(7) Uani 1 1 d . . .
O6 O 0.29787(15) 0.6608(3) 0.08706(9) 0.0786(7) Uani 1 1 d . . .
O7 O 0.46856(13) 0.50095(15) 0.22655(8) 0.0503(4) Uani 1 1 d . . .
O8 O 0.30385(14) 0.91698(19) -0.00408(10) 0.0661(5) Uani 1 1 d . . .
N1 N 0.46841(14) 0.72195(17) 0.24912(9) 0.0355(4) Uani 1 1 d D . .
H1 H 0.4798(16) 0.8026(12) 0.2415(10) 0.037(6) Uiso 1 1 d D . .
N2 N 0.16527(15) 0.95539(19) 0.00356(9) 0.0402(4) Uani 1 1 d D . .
H2 H 0.1079(11) 0.925(2) -0.0042(11) 0.044(7) Uiso 1 1 d D . .
C1 C 0.13858(19) 1.0595(3) 0.24499(12) 0.0464(6) Uani 1 1 d . . .
C2 C -0.0122(2) 0.8984(3) 0.16099(12) 0.0482(6) Uani 1 1 d . . .
C3 C 0.12071(17) 0.7786(2) 0.25476(11) 0.0428(5) Uani 1 1 d . . .
C4 C 0.20185(18) 0.5967(2) 0.19213(12) 0.0439(5) Uani 1 1 d . . .
C5 C 0.0586(2) 0.6720(3) 0.07980(13) 0.0533(6) Uani 1 1 d . . .
C6 C 0.25003(19) 0.6960(3) 0.10777(11) 0.0479(6) Uani 1 1 d . . .
C7 C 0.36169(16) 0.7733(2) 0.29494(10) 0.0354(5) Uani 1 1 d . . .
C8 C 0.34689(17) 0.7660(2) 0.34734(11) 0.0443(5) Uani 1 1 d . . .
H8A H 0.2949 0.8150 0.3468 0.053 Uiso 1 1 calc R . .
C9 C 0.40816(19) 0.6873(3) 0.40019(11) 0.0523(6) Uani 1 1 d . . .
H9A H 0.3970 0.6830 0.4348 0.063 Uiso 1 1 calc R . .
C10 C 0.4856(2) 0.6152(3) 0.40168(12) 0.0522(6) Uani 1 1 d . . .
H10A H 0.5257 0.5601 0.4367 0.063 Uiso 1 1 calc R . .
C11 C 0.50373(18) 0.6247(2) 0.35134(11) 0.0435(5) Uani 1 1 d . . .
H11A H 0.5572 0.5775 0.3530 0.052 Uiso 1 1 calc R . .
C12 C 0.44307(16) 0.7041(2) 0.29815(10) 0.0347(5) Uani 1 1 d . . .
C13 C 0.48722(16) 0.6185(2) 0.22005(10) 0.0366(5) Uani 1 1 d . . .
C14 C 0.52971(17) 0.6531(2) 0.17805(11) 0.0380(5) Uani 1 1 d . . .
C15 C 0.5185(2) 0.5588(3) 0.13234(12) 0.0499(6) Uani 1 1 d . . .
H15A H 0.4855 0.4777 0.1289 0.060 Uiso 1 1 calc R . .
C16 C 0.5560(2) 0.5844(3) 0.09169(13) 0.0642(8) Uani 1 1 d . . .
H16A H 0.5485 0.5215 0.0608 0.077 Uiso 1 1 calc R . .
C17 C 0.6040(2) 0.7034(3) 0.09802(14) 0.0643(8) Uani 1 1 d . . .
C18 C 0.6183(2) 0.7986(3) 0.14283(15) 0.0629(8) Uani 1 1 d . . .
H18A H 0.6528 0.8782 0.1463 0.075 Uiso 1 1 calc R . .
C19 C 0.57990(19) 0.7732(2) 0.18295(13) 0.0495(6) Uani 1 1 d . . .
H19A H 0.5878 0.8371 0.2135 0.059 Uiso 1 1 calc R . .
C20 C 0.18502(16) 1.0739(2) 0.09795(10) 0.0361(5) Uani 1 1 d . . .
C21 C 0.22032(18) 1.1852(2) 0.13853(11) 0.0459(6) Uani 1 1 d . . .
H21A H 0.2119 1.1891 0.1742 0.055 Uiso 1 1 calc R . .
C22 C 0.26768(19) 1.2899(2) 0.12654(13) 0.0521(6) Uani 1 1 d . . .
H22A H 0.2915 1.3637 0.1542 0.063 Uiso 1 1 calc R . .
C23 C 0.27975(19) 1.2850(2) 0.07352(13) 0.0516(6) Uani 1 1 d . . .
H23A H 0.3100 1.3570 0.0648 0.062 Uiso 1 1 calc R . .
C24 C 0.24746(18) 1.1744(2) 0.03335(12) 0.0474(6) Uani 1 1 d . . .
H24A H 0.2573 1.1709 -0.0018 0.057 Uiso 1 1 calc R . .
C25 C 0.20036(16) 1.0683(2) 0.04525(10) 0.0372(5) Uani 1 1 d . . .
C26 C 0.21945(18) 0.8861(2) -0.01767(11) 0.0424(5) Uani 1 1 d . . .
C27 C 0.16815(18) 0.7649(2) -0.05756(10) 0.0396(5) Uani 1 1 d . . .
C28 C 0.06490(19) 0.7545(2) -0.09447(12) 0.0489(6) Uani 1 1 d . . .
H28A H 0.0250 0.8255 -0.0948 0.059 Uiso 1 1 calc R . .
C29 C 0.0201(2) 0.6407(3) -0.13079(14) 0.0617(7) Uani 1 1 d . . .
H29A H -0.0493 0.6347 -0.1564 0.074 Uiso 1 1 calc R . .
C30 C 0.0807(2) 0.5374(3) -0.12805(14) 0.0576(7) Uani 1 1 d . . .
C31 C 0.1822(2) 0.5414(3) -0.09197(13) 0.0564(7) Uani 1 1 d . . .
H31A H 0.2210 0.4682 -0.0909 0.068 Uiso 1 1 calc R . .
C32 C 0.22628(19) 0.6568(2) -0.05696(12) 0.0478(6) Uani 1 1 d . . .
H32A H 0.2959 0.6624 -0.0326 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.03583(19) 0.03856(18) 0.03783(17) -0.00050(13) 0.02219(15) 0.00242(13)
Fe2 0.03978(19) 0.03248(17) 0.03664(17) -0.00177(12) 0.02024(15) 0.00147(13)
S1 0.0343(3) 0.0356(3) 0.0368(3) -0.0003(2) 0.0193(2) 0.0026(2)
S2 0.0360(3) 0.0363(3) 0.0376(3) 0.0011(2) 0.0203(2) 0.0029(2)
F1 0.1438(18) 0.1084(15) 0.1059(15) 0.0294(12) 0.1043(15) 0.0320(13)
F2 0.1027(15) 0.0635(11) 0.1233(16) -0.0461(11) 0.0712(13) -0.0346(10)
O1 0.1011(17) 0.0598(13) 0.0878(15) -0.0251(11) 0.0631(13) -0.0125(12)
O2 0.0389(12) 0.1018(17) 0.0831(15) 0.0193(12) 0.0255(11) 0.0027(11)
O3 0.0692(13) 0.0636(12) 0.0547(11) 0.0077(9) 0.0358(10) -0.0097(10)
O4 0.0766(13) 0.0418(10) 0.0607(11) 0.0094(9) 0.0308(10) 0.0010(9)
O5 0.0677(15) 0.0818(15) 0.0696(14) -0.0130(12) 0.0080(12) -0.0210(12)
O6 0.0694(13) 0.1245(19) 0.0489(11) 0.0078(11) 0.0349(11) 0.0431(13)
O7 0.0667(11) 0.0252(8) 0.0710(11) -0.0028(7) 0.0435(10) -0.0033(8)
O8 0.0470(11) 0.0713(13) 0.0889(14) -0.0309(11) 0.0408(11) -0.0155(9)
N1 0.0409(11) 0.0230(9) 0.0488(11) 0.0001(8) 0.0271(9) 0.0003(7)
N2 0.0384(11) 0.0443(11) 0.0429(11) -0.0078(8) 0.0241(9) -0.0085(9)
C1 0.0509(15) 0.0490(14) 0.0495(14) -0.0025(11) 0.0328(13) 0.0006(11)
C2 0.0474(16) 0.0536(15) 0.0491(14) 0.0082(11) 0.0283(13) 0.0037(12)
C3 0.0402(14) 0.0485(14) 0.0414(13) -0.0022(10) 0.0217(11) 0.0006(10)
C4 0.0477(15) 0.0382(13) 0.0450(13) -0.0080(10) 0.0227(12) -0.0034(10)
C5 0.0572(17) 0.0450(14) 0.0499(15) -0.0028(12) 0.0212(14) -0.0026(12)
C6 0.0488(15) 0.0546(15) 0.0366(12) 0.0034(11) 0.0186(12) 0.0125(12)
C7 0.0312(12) 0.0353(11) 0.0365(11) -0.0012(9) 0.0146(10) -0.0016(9)
C8 0.0376(13) 0.0561(15) 0.0405(12) 0.0000(11) 0.0204(11) 0.0010(11)
C9 0.0491(16) 0.0690(17) 0.0394(13) 0.0052(12) 0.0226(12) -0.0028(13)
C10 0.0520(16) 0.0539(15) 0.0436(14) 0.0126(11) 0.0186(13) 0.0044(12)
C11 0.0390(13) 0.0395(12) 0.0477(13) 0.0031(10) 0.0187(11) 0.0035(10)
C12 0.0350(12) 0.0292(10) 0.0405(12) -0.0029(9) 0.0194(10) -0.0048(9)
C13 0.0334(12) 0.0320(11) 0.0424(12) 0.0007(9) 0.0175(10) 0.0025(9)
C14 0.0383(12) 0.0324(11) 0.0464(12) 0.0020(9) 0.0235(11) 0.0072(9)
C15 0.0543(16) 0.0419(13) 0.0540(15) -0.0046(11) 0.0275(13) 0.0050(11)
C16 0.079(2) 0.070(2) 0.0522(16) -0.0045(14) 0.0393(16) 0.0183(16)
C17 0.078(2) 0.0691(19) 0.0698(18) 0.0223(15) 0.0552(17) 0.0251(16)
C18 0.076(2) 0.0499(15) 0.090(2) 0.0096(15) 0.0621(18) 0.0073(14)
C19 0.0599(16) 0.0388(13) 0.0653(16) 0.0002(11) 0.0429(14) 0.0027(11)
C20 0.0349(12) 0.0340(11) 0.0407(12) 0.0021(9) 0.0199(10) 0.0037(9)
C21 0.0524(15) 0.0412(13) 0.0482(14) -0.0070(10) 0.0283(12) 0.0009(11)
C22 0.0568(16) 0.0372(13) 0.0620(16) -0.0140(11) 0.0295(14) -0.0073(11)
C23 0.0515(16) 0.0394(13) 0.0652(17) -0.0019(12) 0.0303(14) -0.0097(11)
C24 0.0491(15) 0.0486(14) 0.0485(14) 0.0013(11) 0.0275(12) -0.0048(11)
C25 0.0350(12) 0.0366(11) 0.0389(12) -0.0013(9) 0.0176(10) -0.0003(9)
C26 0.0427(14) 0.0476(13) 0.0409(12) -0.0035(10) 0.0239(11) -0.0023(10)
C27 0.0461(14) 0.0414(12) 0.0375(12) -0.0019(9) 0.0256(11) -0.0029(10)
C28 0.0464(15) 0.0433(14) 0.0544(15) -0.0070(11) 0.0232(13) -0.0017(11)
C29 0.0513(17) 0.0592(17) 0.0722(18) -0.0152(14) 0.0292(15) -0.0150(13)
C30 0.075(2) 0.0439(15) 0.0688(17) -0.0191(13) 0.0469(16) -0.0194(13)
C31 0.074(2) 0.0437(14) 0.0684(17) -0.0034(12) 0.0484(17) 0.0041(13)
C32 0.0473(15) 0.0533(15) 0.0488(14) -0.0050(11) 0.0286(12) 0.0002(12)
#------------------------------------------------------------------------------
_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^)+(0.0448P)^2^+0.8519P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7384
_refine_ls_number_parameters     441
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
#------------------------------------------------------------------------------
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.790(3) . ?
Fe1 C3 1.792(2) . ?
Fe1 C1 1.812(2) . ?
Fe1 S2 2.2738(6) . ?
Fe1 S1 2.2818(6) . ?
Fe1 Fe2 2.5123(4) . ?
Fe2 C4 1.787(3) . ?
Fe2 C5 1.797(3) . ?
Fe2 C6 1.798(2) . ?
Fe2 S1 2.2679(6) . ?
Fe2 S2 2.2730(6) . ?
S1 C7 1.789(2) . ?
S2 C20 1.790(2) . ?
F1 C17 1.362(3) . ?
F2 C30 1.357(3) . ?
O1 C1 1.130(3) . ?
O2 C2 1.132(3) . ?
O3 C3 1.133(3) . ?
O4 C4 1.135(3) . ?
O5 C5 1.129(3) . ?
O6 C6 1.131(3) . ?
O7 C13 1.226(3) . ?
O8 C26 1.210(3) . ?
N1 C13 1.349(3) . ?
N1 C12 1.426(3) . ?
N1 H1 0.856(10) . ?
N2 C26 1.361(3) . ?
N2 C25 1.414(3) . ?
N2 H2 0.860(10) . ?
C7 C8 1.389(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.381(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C13 C14 1.492(3) . ?
C14 C15 1.384(3) . ?
C14 C19 1.389(3) . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.362(4) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.387(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.377(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24A 0.9300 . ?
C26 C27 1.489(3) . ?
C27 C28 1.382(3) . ?
C27 C32 1.389(3) . ?
C28 C29 1.378(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.363(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.355(4) . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?

#------------------------------------------------------------------------------

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 86.65(11) . . ?
C2 Fe1 C1 97.19(11) . . ?
C3 Fe1 C1 102.55(10) . . ?
C2 Fe1 S2 86.95(8) . . ?
C3 Fe1 S2 147.46(8) . . ?
C1 Fe1 S2 109.90(8) . . ?
C2 Fe1 S1 162.56(8) . . ?
C3 Fe1 S1 97.66(8) . . ?
C1 Fe1 S1 98.33(8) . . ?
S2 Fe1 S1 80.33(2) . . ?
C2 Fe1 Fe2 106.68(8) . . ?
C3 Fe1 Fe2 95.27(7) . . ?
C1 Fe1 Fe2 150.95(7) . . ?
S2 Fe1 Fe2 56.443(16) . . ?
S1 Fe1 Fe2 56.219(16) . . ?
C4 Fe2 C5 92.77(11) . . ?
C4 Fe2 C6 96.28(11) . . ?
C5 Fe2 C6 96.62(12) . . ?
C4 Fe2 S1 92.76(8) . . ?
C5 Fe2 S1 161.35(9) . . ?
C6 Fe2 S1 100.46(8) . . ?
C4 Fe2 S2 154.92(8) . . ?
C5 Fe2 S2 86.86(8) . . ?
C6 Fe2 S2 108.68(8) . . ?
S1 Fe2 S2 80.65(2) . . ?
C4 Fe2 Fe1 99.71(7) . . ?
C5 Fe2 Fe1 104.73(9) . . ?
C6 Fe2 Fe1 152.52(9) . . ?
S1 Fe2 Fe1 56.748(16) . . ?
S2 Fe2 Fe1 56.473(16) . . ?
C7 S1 Fe2 111.13(7) . . ?
C7 S1 Fe1 116.20(7) . . ?
Fe2 S1 Fe1 67.034(19) . . ?
C20 S2 Fe2 116.89(7) . . ?
C20 S2 Fe1 119.15(7) . . ?
Fe2 S2 Fe1 67.084(18) . . ?
C13 N1 C12 123.56(17) . . ?
C13 N1 H1 118.4(15) . . ?
C12 N1 H1 117.5(15) . . ?
C26 N2 C25 125.1(2) . . ?
C26 N2 H2 119.9(16) . . ?
C25 N2 H2 114.5(16) . . ?
O1 C1 Fe1 179.4(2) . . ?
O2 C2 Fe1 178.5(2) . . ?
O3 C3 Fe1 175.0(2) . . ?
O4 C4 Fe2 179.8(2) . . ?
O5 C5 Fe2 178.0(3) . . ?
O6 C6 Fe2 176.9(2) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 S1 122.69(17) . . ?
C12 C7 S1 118.86(16) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.95(19) . . ?
C11 C12 N1 119.65(19) . . ?
C7 C12 N1 120.26(19) . . ?
O7 C13 N1 121.84(19) . . ?
O7 C13 C14 120.92(19) . . ?
N1 C13 C14 117.22(18) . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C13 117.4(2) . . ?
C19 C14 C13 123.6(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
C16 C17 F1 118.0(3) . . ?
C16 C17 C18 123.4(2) . . ?
F1 C17 C18 118.5(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 S2 122.32(17) . . ?
C25 C20 S2 118.22(16) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 N2 120.37(19) . . ?
C20 C25 N2 119.60(19) . . ?
O8 C26 N2 123.3(2) . . ?
O8 C26 C27 121.9(2) . . ?
N2 C26 C27 114.8(2) . . ?
C28 C27 C32 118.5(2) . . ?
C28 C27 C26 122.8(2) . . ?
C32 C27 C26 118.7(2) . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
C31 C30 F2 118.6(3) . . ?
C31 C30 C29 123.4(2) . . ?
F2 C30 C29 118.0(3) . . ?
C30 C31 C32 118.2(2) . . ?
C30 C31 H31A 120.9 . . ?
C32 C31 H31A 120.9 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?

#===END